Index,mol_min,NAME,Source,apol,ast_fraglike,ast_fraglike_ext,ast_violation,ast_violation_ext,a_acc,a_acid,a_aro,a_base,a_count,a_don,a_donacc,a_heavy,a_hyd,a_IC,a_ICM,a_nB,a_nBr,a_nC,a_nCl,a_nF,a_nH,a_nI,a_nN,a_nO,a_nP,a_nS,balabanJ,BCUT_PEOE_0,BCUT_PEOE_1,BCUT_PEOE_2,BCUT_PEOE_3,BCUT_SLOGP_0,BCUT_SLOGP_1,BCUT_SLOGP_2,BCUT_SLOGP_3,BCUT_SMR_0,BCUT_SMR_1,BCUT_SMR_2,BCUT_SMR_3,bpol,b_1rotN,b_1rotR,b_ar,b_count,b_double,b_heavy,b_max1len,b_rotN,b_rotR,b_single,b_triple,chi0,chi0v,chi0v_C,chi0_C,chi1,chi1v,chi1v_C,chi1_C,chiral,chiral_u,density,diameter,FCharge,GCUT_PEOE_0,GCUT_PEOE_1,GCUT_PEOE_2,GCUT_PEOE_3,GCUT_SLOGP_0,GCUT_SLOGP_1,GCUT_SLOGP_2,GCUT_SLOGP_3,GCUT_SMR_0,GCUT_SMR_1,GCUT_SMR_2,GCUT_SMR_3,Kier1,Kier2,Kier3,KierA1,KierA2,KierA3,KierFlex,lip_acc,lip_don,lip_druglike,lip_violation,logP(o/w),logS,mr,mutagenic,nmol,opr_brigid,opr_leadlike,opr_nring,opr_nrot,opr_violation,PC+,PC-,PEOE_PC+,PEOE_PC-,PEOE_RPC+,PEOE_RPC-,PEOE_VSA+0,PEOE_VSA+1,PEOE_VSA+2,PEOE_VSA+3,PEOE_VSA+4,PEOE_VSA+5,PEOE_VSA+6,PEOE_VSA-0,PEOE_VSA-1,PEOE_VSA-2,PEOE_VSA-3,PEOE_VSA-4,PEOE_VSA-5,PEOE_VSA-6,PEOE_VSA_FHYD,PEOE_VSA_FNEG,PEOE_VSA_FPNEG,PEOE_VSA_FPOL,PEOE_VSA_FPOS,PEOE_VSA_FPPOS,PEOE_VSA_HYD,PEOE_VSA_NEG,PEOE_VSA_PNEG,PEOE_VSA_POL,PEOE_VSA_POS,PEOE_VSA_PPOS,petitjean,petitjeanSC,Q_PC+,Q_PC-,Q_RPC+,Q_RPC-,Q_VSA_FHYD,Q_VSA_FNEG,Q_VSA_FPNEG,Q_VSA_FPOL,Q_VSA_FPOS,Q_VSA_FPPOS,Q_VSA_HYD,Q_VSA_NEG,Q_VSA_PNEG,Q_VSA_POL,Q_VSA_POS,Q_VSA_PPOS,radius,reactive,rings,RPC+,RPC-,rsynth,SlogP,SlogP_VSA0,SlogP_VSA1,SlogP_VSA2,SlogP_VSA3,SlogP_VSA4,SlogP_VSA5,SlogP_VSA6,SlogP_VSA7,SlogP_VSA8,SlogP_VSA9,SMR,SMR_VSA0,SMR_VSA1,SMR_VSA2,SMR_VSA3,SMR_VSA4,SMR_VSA5,SMR_VSA6,SMR_VSA7,TPSA,VAdjEq,VAdjMa,VDistEq,VDistMa,vdw_area,vdw_vol,vsa_acc,vsa_acid,vsa_base,vsa_don,vsa_hyd,vsa_other,vsa_pol,Weight,weinerPath,weinerPol,zagreb,ABCG2_Inhib,ABCG2_Inhib_binary,ABCB1_Inhib,ABCB1_Inhib_binary,BSEP_Inhib,BSEP_Inhib_binary,OATP1B1_Sum_Binary,OATP1B1_binary,OATP1B3_Sum_Binary,OATP1B3_binary,Transporter_binary_score,Transporter_Sum_float,Binary_Characterization,DILI
1,O=CNC,,Source Mulliner,8.7559652,1,1,0,0,1,0,0,0,9,1,2,4,1,14.919684,1.6577427,0,0,2,0,0,5,0,1,1,0,0,2.0979197,-2.2941742,-0.30787954,0.26192757,2.1873925,-2.522706,-0.28947565,0.30246332,2.0248811,-1.9996256,-0.1485123,0.3377381,2.468039,7.0840349,0,0,0,8,1,3,3,1,0.33333334,7,0,3.4142137,2.4855986,1.5773503,1.7071068,1.9142135,1.0243773,0,0,0,0,0.73632163,3,0,-0.84674311,-0.28660107,-0.018786054,1.5285356,-1.1613026,-0.31735912,0.039705507,1.3993614,-0.48478493,-0.15162058,0.038491536,1.7688122,4,3,4,2.5105753,1.4806192,1.240677,0.9293015,2,1,1,0,-0.47999999,0.34061,1.6064495,0,1,0,1,0,0,0,1.3,-1.3,0.63852549,-0.63852549,0.32530722,0.56622589,36.034847,0,4.2653861,8.6190128,22.995895,0,0,0,0,0,0,0,13.566921,0.13689101,0.57135999,0.16005582,0.16005582,0.42863998,0.83994418,0.26858416,48.919247,13.703812,13.703812,36.699707,71.915138,22.995895,0.33333334,0.5,1.3,-1.3,0.43846154,0.56153846,0.19927298,0.16005582,0.16005582,0.80072701,0.83994418,0.64067119,17.061544,13.703812,13.703812,68.557411,71.915138,54.853596,2,0,0,0.43846154,0.56153846,1,-0.63779998,18.01075,0,43.578609,0,0,32.897186,0,0,0,0,1.51237,23.862217,0,18.01075,0,0,0,0,52.613579,29.1,0.95443398,2.5849626,1.4591479,3.4464393,85.61895,80.220375,13.566921,0,0,5.6825762,33.89946,26.549486,19.249496,59.068001,10,1,10,0.45926946,0,0.00093844254,0,0,0,0,0,0,0,0,0.46020791,0,negative
2,S(=O)(C)C,,Source Mulliner,11.222758,1,1,0,0,1,0,0,0,10,0,1,4,2,15.709506,1.5709506,0,0,2,0,0,6,0,0,1,0,1,2.3237901,-2.3309755,0.080356285,0.080356285,2.3664989,-2.4176769,0.123,0.123,2.2625725,-2.0168529,0.1057,0.1057,2.6982155,10.937242,0,0,0,9,0,3,4,0,0,9,0,3.5773504,3.6329932,2,2,1.7320508,2.9494898,0,0,0,0,0.83574855,2,0,-0.88105184,-0.095451437,-0.079643711,1.671315,-0.83276701,-0.037,-0.037,1.6084609,-0.45229715,-0.054299999,-0.054299999,1.9657699,4,1.3333334,0,6.125,2.4305553,0,3.7217879,1,0,1,0,-1.143,0.14881,1.9507171,0,1,0,1,0,0,0,0.50099999,-0.5,0.67566997,-0.67566997,0.14321508,0.91512239,0,67.039795,0,0,0,0,0,0,13.136708,0,0,0,0,16.008261,0.83356762,0.30301026,0.16643241,0.16643241,0.69698972,0,80.176506,29.14497,16.008261,16.008261,67.039795,0,0.5,1,0.50099999,-0.5,0.38722554,1,0.83356762,0.16643241,0.16643241,0.16643241,0.83356762,0,80.176506,16.008261,16.008261,16.008261,80.176506,0,1,0,0,0.38722554,1,1,-0.0052999998,0,24.085844,19.549404,0,0,63.382347,0,0,0,0,1.99904,24.085844,0,0,0,0,0,0,82.931755,36.279999,0.95443398,2.5849626,1,3.5032582,96.184761,93.491043,16.008261,0,0,0,62.769024,13.136708,16.008261,78.135002,9,0,12,0.35272121,0,0.00084752927,0,0,0,0,0,0,0,0,0.35356873,0,negative
3,SC(=S)N,,Source Mulliner,10.660379,1,1,0,0,1,0,0,0,7,1,2,4,0,12.896597,1.842371,0,0,1,0,0,3,0,1,0,0,2,2.5914834,-2.0792139,-0.35012224,0.50431216,1.8875142,-2.4117515,-0.38248909,0.81162268,1.9168431,-1.6425362,0.0128168,0.98597622,2.4020438,6.0396209,0,0,0,6,1,3,2,0,0,5,0,3.5773504,3.6437359,0.5,0.57735026,1.7320508,1.5718679,0,0,0,0,1.0484161,2,0,-0.82075375,-0.33098465,0.13794158,1.2684131,-1.3699769,-0.4435268,0.49074852,1.4021194,-0.42377341,-0.063730001,0.63199461,1.7685378,4,1.3333334,0,6.3712635,2.5648749,0,4.0853734,1,2,1,0,0.23199999,-1.96691,2.3003986,0,1,0,1,0,0,0,1.501,-1.501,0.4684639,-0.4684639,0.26365265,0.65518695,0,0,56.403633,0,0,0,0,10.651674,0,26.362989,0,0,0,6.6511192,0.93353492,0.43635494,0.066465057,0.066465057,0.56364506,0,93.418297,43.665783,6.6511192,6.6511192,56.403633,0,0.5,1,1.501,-1.501,0.38707528,0.532978,0.077756993,0.64353949,0.64353949,0.922243,0.35646054,0.27870354,7.7810974,64.398621,64.398621,92.288322,35.670799,27.8897,1,1,0,0.38707528,0.532978,1,0.15979999,32.897186,0,0,0,0,0,0,0,46.107109,45.192028,2.5773399,0,0,0,0,32.897186,0,0,91.299141,96.910004,0.95443398,2.5849626,1,3.5032582,100.06942,88.871201,31.384512,0,0,17.742489,0,42.036186,49.126999,93.174004,9,0,12,0.19545411,0,0.00046630416,0,0,0,0,0,0,0,0,0.19592041,0,negative
4,O(CC)CC,,Source Mulliner,14.50993,1,1,0,0,1,0,0,0,15,0,1,5,4,17.384077,1.1589385,0,0,4,0,0,10,0,0,1,0,0,2.1906097,-2.4882212,-0.036267851,0.055688325,2.4245961,-2.4803076,0.090948753,0.123,2.444916,-2.2452159,0.1057,0.10616669,2.6567869,12.84807,2,0.5,0,14,0,4,6,2,0.5,14,0,4.1213202,3.8224618,3.4142137,3.4142137,2.4142137,1.9915638,1.4142135,1.4142135,0,0,0.6062032,4,0,-0.81966996,-0.19943514,-0.10431167,1.8816197,-0.82849741,-0.089454167,-0.037,1.9236701,-0.52041459,-0.069632679,-0.054299999,2.084446,5,4,4,5,4,4,4,1,0,1,0,0.88999999,-0.3876,2.2834415,0,1,0,1,0,2,0,0.56,-0.56,0.4634392,-0.4634392,0.12016317,0.82060117,55.494904,17.061544,0,0,0,0,0,37.495354,0,0,0,0,0,2.503756,0.97775537,0.35537216,0.022244625,0.022244625,0.64462787,0,110.0518,39.999111,2.503756,2.503756,72.55645,0,0.5,1,0.56,-0.56,0.5,1,0.71208578,0.022244625,0.022244625,0.28791419,0.97775537,0.26566955,80.149216,2.503756,2.503756,32.406342,110.0518,29.902586,2,0,0,0.5,1,0,1.0427999,0,0,10.999887,41.852516,0,0,0,0,0,66.652031,2.2167001,10.999887,0,0,0,0,0,41.852516,66.652031,9.2299995,0.90438145,3,1.8464394,4.1464396,112.55556,122.27418,2.503756,0,0,0,102.93385,0,2.503756,74.123001,20,2,14,0.25291181,0,0.0014555182,0,0,0,0,0,0,0,0,0.25436732,0,negative
5,OC(=O)CO,,Source Mulliner,8.5931721,1,1,0,0,3,0,0,0,9,3,6,5,1,13.774438,1.530493,0,0,2,0,0,4,0,0,3,0,0,2.6693285,-2.1696632,-0.60460871,0.58122373,2.26546,-2.3849208,-0.64154184,0.46397749,2.0340688,-1.9630781,-0.42291784,0.69318062,2.4541233,5.3308282,1,0.25,0,8,1,4,3,1,0.25,7,0,4.2844572,2.5097823,1.2071068,1.2844571,2.2700555,1.0975121,0.35355338,0.40824831,0,0,0.93915993,3,0,-0.76450801,-0.45150384,0.16155228,1.5728352,-0.93412578,-0.52167213,0.013537396,1.3881419,-0.48709357,-0.25831217,0.23399913,1.7577904,5,2.25,4,4.0214376,1.6858125,2.67325,1.3558779,3,2,1,0,-0.89899999,0.61615998,1.5312996,0,1,0,1,0,1,0,1.9,-1.9,0.97717297,-0.97717297,0.29194239,0.39400861,0,8.5307722,14.951293,0,20.648346,14.708499,0,0,0,0,0,0,13.566921,15.535081,0.26702094,0.33092678,0.33092678,0.73297906,0.66907322,0.40205228,23.482065,29.102001,29.102001,64.458847,58.838909,35.356846,0.33333334,0.5,1.9,-1.9,0.34684211,0.35789475,0.097005725,0.33092678,0.33092678,0.90299428,0.66907322,0.5720675,8.5307722,29.102001,29.102001,79.410141,58.838909,50.308136,2,0,0,0.34684211,0.35789475,1,-0.93669999,25.385227,7.7454643,23.862217,46.311485,0,0,0,0,0,0,1.47216,23.862217,25.385227,25.385227,0,0,0,28.671722,0,57.529999,0.90438145,3,1.5219281,4.1971598,87.94091,80.977684,0,0,0,0,22.058474,14.708499,40.700764,76.050995,18,2,16,0.18741065,0,0.0004883596,0,0,0,0,0,0,0,0,0.18789901,0,negative
6,ClCC(O)=O,,Source Mulliner,9.3043795,1,1,0,0,2,0,0,0,8,2,4,5,2,15.245112,1.9056391,0,0,2,1,0,3,0,0,2,0,0,2.6693285,-2.0861797,-0.37300614,0.33290181,2.2342081,-2.2679141,-0.29166013,0.48253027,2.114702,-1.861441,-0.17202665,0.55930632,2.4617572,4.6576209,1,0.25,0,7,1,4,2,1,0.25,6,0,4.2844572,3.1964622,1.2071068,1.2844571,2.2700555,1.583068,0.35355338,0.40824831,0,0,1.0688326,3,0,-0.70050848,-0.39860147,0.042492796,1.5121349,-0.91301817,-0.33093092,0.2133577,1.4750013,-0.43158498,-0.17738989,0.26017943,1.7495248,5,2.25,4,5.565568,2.5869312,4.8289576,2.8795483,2,1,1,0,0.34900001,-0.35166001,1.8850169,1,1,0,1,0,1,0,1.51,-1.51,0.70900232,-0.70900232,0.38695547,0.46598119,0,8.5307722,11.01252,0,10.324173,14.708499,0,0,0,29.581947,0,0,13.566921,7.7675405,0.51444149,0.53319871,0.22341534,0.48555851,0.46680132,0.26214316,49.12524,50.916409,21.334461,46.367134,44.575966,25.032671,0.33333334,0.5,1.51,-1.51,0.43642384,0.43046358,0.089334592,0.53319871,0.53319871,0.91066539,0.46680132,0.37746671,8.5307722,50.916409,50.916409,86.961601,44.575966,36.045193,2,1,0,0.43642384,0.43046358,1,0.3098,0,7.7454643,23.862217,44.568665,0,0,0,0,0,39.148643,1.83558,23.862217,0,25.385227,0,0,0,26.928902,39.148643,37.299999,0.90438145,3,1.5219281,4.1971598,95.492371,88.411407,0,0,0,0,47.701649,14.708499,27.133842,94.496994,18,2,16,0.15663701,0,0.0006688392,0,0,0,0,0,0,0,0,0.15730585,0,negative
7,O=C(CC)C,,Source Mulliner,13.176344,1,1,0,0,1,0,0,0,13,0,1,5,3,16.105717,1.2389013,0,0,4,0,0,8,0,0,1,0,0,2.6693285,-2.406759,0.023374069,0.033873834,2.4294217,-2.3589697,0.123,0.123,2.4990072,-2.1749749,0.1057,0.1057,2.6717668,9.7036562,1,0.25,0,12,1,4,5,1,0.25,11,0,4.2844572,3.615355,3.2071068,3.284457,2.2700555,1.7647843,1.5606601,1.6927054,0,0,0.63929397,3,0,-0.74611062,-0.13662593,-0.12612617,1.855559,-0.81062156,-0.037,-0.037,1.9150635,-0.50905418,-0.054299999,-0.054299999,2.075614,5,2.25,4,4.0214376,1.6858125,2.67325,1.3558779,1,0,1,0,0.57200003,-0.13838001,2.1942098,0,1,0,1,0,1,0,0.56999999,-0.56999999,0.36237291,-0.36237291,0.35891852,0.82156551,42.824402,0,8.458519,0,0,0,0,18.747677,18.747677,0,0,0,13.566921,0,0.86743957,0.49892205,0.1325604,0.1325604,0.50107795,0,88.778275,51.062275,13.566921,13.566921,51.282921,0,0.33333334,0.5,0.56999999,-0.56999999,0.78596491,1,0.78479266,0.1325604,0.1325604,0.21520737,0.86743957,0.082646959,80.319756,13.566921,13.566921,22.02544,88.778275,8.458519,2,1,0,0.78596491,1,1,0.98540002,0,5.6876111,23.862217,0,0,0,0,0,18.868406,66.652031,2.0971999,23.862217,0,0,0,0,18.868406,5.6876111,66.652031,17.07,0.90438145,3,1.5219281,4.1971598,102.3452,112.79161,13.566921,0,0,0,74.625397,8.458519,13.566921,72.106995,18,2,16,0.24040097,0,0.00092192105,0,0,0,0,0,0,0,0,0.24132289,0,negative
8,OCC(=O)CO,,Source Mulliner,11.686758,1,1,0,0,3,0,0,0,12,2,5,6,2,18,1.5,0,0,3,0,0,6,0,0,3,0,0,2.8371687,-2.2987442,-0.62440747,0.56086344,2.387929,-2.5131118,-0.69028711,0.44291878,2.16418,-2.0793273,-0.44113863,0.71022695,2.5997996,7.517242,2,0.40000001,0,11,1,5,6,2,0.40000001,10,0,4.9915638,3.2168891,1.9142135,1.9915638,2.8080604,1.5436865,0.70710677,0.81649661,0,0,0.85457432,4,0,-0.77868927,-0.43609884,0.11154499,1.7788212,-0.94241989,-0.54891223,-0.0053724539,1.6033831,-0.49074006,-0.2566106,0.22196314,1.979794,6,3.2,3,5.03652,2.57372,2.3101876,2.1604321,3,2,1,0,-1.543,0.48319,2.025903,0,1,0,1,0,2,0,1.9299999,-1.9299999,1.0674038,-1.0674038,0.19671005,0.36297697,0,17.061544,29.902586,8.458519,20.648346,0,0,0,0,0,0,0,13.566921,15.535081,0.52696651,0.27670601,0.27670601,0.47303346,0.72329396,0.19632745,55.422649,29.102001,29.102001,49.750347,76.070992,20.648346,0.5,1,1.9299999,-1.9299999,0.23212436,0.35233161,0.16222362,0.27670601,0.27670601,0.83777636,0.72329396,0.56107038,17.061544,29.102001,29.102001,88.11145,76.070992,59.009449,2,1,0,0.23212436,0.35233161,1,-1.4599,50.770454,5.6876111,23.862217,41.852516,0,0,0,0,0,0,1.91786,23.862217,50.770454,0,0,0,0,47.540127,0,57.529999,0.85240519,3.321928,1.8256052,4.7600174,105.173,105.40686,13.566921,0,0,0,44.116947,8.458519,40.700764,90.077995,31,4,20,0.25972882,0,0.00069859967,0,0,0,0,0,0,0,0,0.26042742,0,negative
9,[nH]1ncnc1,,Source Mulliner,8.8203793,1,1,0,0,3,0,5,0,8,2,5,5,0,12.490225,1.5612781,0,0,2,0,0,3,0,3,0,0,0,2.2340245,-1.8296674,-0.4755829,0.63709491,1.9376781,-1.8691298,-0.49364063,0.61701429,1.9188306,-1.533924,-0.3384864,0.81814432,2.2111561,5.2596211,0,0,5,8,0,5,1,0,0,3,0,3.5355339,2.5491278,1.1547005,1.4142135,2.5,1.2868786,0,0,0,0,0.82976085,2,0,-0.81947559,-0.33562565,0.13500881,1.5244364,-0.89519155,-0.36986566,0.13717549,1.504236,-0.45241767,-0.18150151,0.26286906,1.7853011,3.2,1.4400001,0.63999999,1.7652466,0.64249867,0.19546668,0.22683373,3,1,1,0,-0.60900003,0.016620001,1.7939625,0,1,5,1,1,0,0,1.273,-1.272,0.64966911,-0.64966911,0.2924059,0.40864095,0,0,51.004627,8.6190128,0,0,0,0,0,0,9.4210396,5.6825762,3.8753545,0,0.87840188,0.24145471,0.12159813,0.12159813,0.75854528,0,69.044678,18.97897,9.5579309,9.5579309,59.623638,0,0,0,1.273,-1.272,0.28750983,0.5558176,0.37871134,0.19215158,0.19215158,0.62128866,0.80784839,0.42913708,29.767698,15.103616,15.103616,48.834911,63.498993,33.731293,2,0,1,0.28750983,0.5558176,1,-0.1953,0,33.448536,16.663008,0,0,0,0,33.57106,0,0,1.63827,0,33.448536,16.663008,0,0,33.57106,0,0,41.57,0.9709506,3.321928,1,4.2402239,78.602608,83.237236,9.4210396,0,0,0,0,49.581036,24.524654,69.067001,15,0,20,0.20649755,0,0.0022901467,0,0,0,0,0,1,0,0,1.2087877,0,negative
10,N1CCCC1,,Source Mulliner,14.141137,1,1,0,0,1,0,0,0,14,1,2,5,4,16.773643,1.1981174,0,0,4,0,0,9,0,1,0,0,0,2.0833333,-2.4527142,-0.39513239,0.45484367,2.6406205,-2.5886936,-0.35330725,0.48984459,2.6538255,-2.2206104,-0.29027531,0.55266589,2.9069717,10.498863,0,0,0,14,0,5,2,0,0,14,0,3.5355339,3.3284271,2.8284271,2.8284271,2.5,2.2071068,1.5,1.5,0,0,0.62386501,2,0,-0.85814965,-0.30205646,0.040151257,2.0901675,-1.1562279,-0.23132615,0.11162604,2.1058528,-0.52623183,-0.17084475,0.10575433,2.3189228,3.2,1.4400001,0.63999999,3.2,1.4400001,0.63999999,0.92159998,1,1,1,0,0.43099999,0.09014,2.2069559,0,1,5,1,1,1,0,0.89999998,-0.89999998,0.40267983,-0.40267983,0.30280939,0.78466499,34.123089,0,8.6190128,0,0,0,0,43.787277,0,0,0,0,0,0.13689101,0.99842048,0.50681967,0.0015795188,0.0015795188,0.49318036,0,86.529381,43.924168,0.13689101,0.13689101,42.7421,0,0,0,0.89999998,-0.89999998,0.40000001,1,0.59453022,0.0015795188,0.0015795188,0.40546981,0.99842048,0.40389028,51.525715,0.13689101,0.13689101,35.140553,86.529381,35.003662,2,0,1,0.40000001,1,1,0.3698,18.01075,0,0,36.879158,0,0,0,0,37.736813,0,2.2103701,0,0,18.01075,0,0,37.736813,36.879158,0,12.03,0.9709506,3.321928,1,4.2402239,86.666267,114.00383,0,0,0,0,72.216003,0,5.6825762,71.123001,15,0,20,0.20185255,0,0.0011710302,0,0,0,0,0,1,0,0,1.2030236,0,negative
11,O(C(=O)C)CC,,Source Mulliner,13.978344,1,1,0,0,1,0,0,0,14,0,1,6,3,19.302969,1.3787835,0,0,4,0,0,8,0,0,2,0,0,2.6925194,-2.3826804,-0.14538306,0.048543133,2.3784761,-2.4044409,-0.018891079,0.123,2.377557,-2.1574292,0.06677936,0.1057,2.6012135,11.619656,1,0.2,0,13,1,5,3,2,0.40000001,12,0,4.9915638,4.0236034,3.2071068,3.284457,2.7700555,1.9040302,1.2071068,1.2844571,0,0,0.71368051,4,0,-0.76354647,-0.29993951,-0.11145686,1.8203931,-0.84508926,-0.19152284,-0.037,1.8203104,-0.51359302,-0.10551517,-0.054299999,2.0252953,6,3.2,5.3333335,5.03652,2.57372,4.1069999,2.1604321,2,0,1,0,0.52600002,-0.33328,2.3673675,0,1,0,1,0,1,0,1,-1,0.62194109,-0.62194109,0.41649029,0.50756878,44.339993,23.482065,0,0,0,14.708499,0,18.747677,0,0,0,0,13.566921,2.503756,0.73771232,0.29670796,0.13694781,0.26228771,0.70329207,0.12533988,86.569733,34.818356,16.070677,30.779177,82.530556,14.708499,0.5,1,1,-1,0.65899998,0.56999999,0.6103034,0.13694781,0.13694781,0.38969657,0.86305219,0.25274876,71.618446,16.070677,16.070677,45.730469,101.27824,29.659792,2,0,0,0.65899998,0.56999999,1,0.56940001,0,7.7454643,34.862103,20.926258,0,0,0,0,0,66.652031,2.2307,34.862103,0,0,0,0,0,28.671722,66.652031,26.299999,0.85240519,3.321928,1.9086127,4.7417293,117.34892,123.453,13.566921,0,0,0,80.875374,17.212255,13.566921,88.105995,32,3,20,0.10169399,0,0.0016993331,0,0,0,0,0,0,0,0,0.10339332,0,negative
12,ClC(Cl)(F)F,,Source Mulliner,7.2340002,1,1,0,0,0,0,0,0,5,0,0,5,4,7.6096406,1.5219281,0,0,1,2,2,0,0,0,0,0,0,3.0237157,-1.8665813,-0.14743431,-0.053117264,2.1674087,-1.8639519,0.46394107,0.6434744,2.2171288,-1.7032858,0.18953666,0.50586998,2.3254759,3.2460001,0,0,0,4,0,4,2,0,0,4,0,4.5,3.5237157,0.5,0.5,2,1.5118579,0,0,0,0,1.5801156,2,0,-0.50850415,-0.30475411,-0.21043706,1.2812909,-0.67252201,0.30204096,0.4815743,1.5113991,-0.414489,0.031887289,0.34822062,1.5096271,5,1,0,8.3230915,1.9170249,0,3.1911149,0,0,1,0,2.49596,-1.93636,1.5552245,1,1,0,1,0,0,0,1.26,-1.26,0.40194008,-0.40194008,1,0.42599088,0,0,0,0,0,0,6.8556099,59.163895,0,0,23.817272,0,0,0,0.92368817,0.92368817,0,0.076311842,0.076311842,0.076311842,82.981163,82.981163,0,6.8556099,6.8556099,6.8556099,0.5,1,1.26,-1.26,1,0.26984128,0,0.92368817,0.92368817,1,0.076311842,0.076311842,0,82.981163,82.981163,89.836777,6.8556099,6.8556099,1,1,0,1,0.26984128,1,2.0143001,0,2.4541361,0,0,0,0,0,0,0,108.21751,1.6653,0,29.920227,2.4541361,0,0,0,0,78.297287,0,0.90438145,3,0.9709506,4.25,89.836777,76.521614,0,0,0,0,82.981163,6.8556099,0,120.91299,16,0,20,0.3531945,0,0.00088003319,0,0,0,0,0,0,0,0,0.35407454,0,negative
13,ClC(Cl)(Cl)F,,Source Mulliner,8.8570004,1,1,0,0,0,0,0,0,5,0,0,5,4,6.854753,1.3709506,0,0,1,3,1,0,0,0,0,0,0,3.0237157,-1.8867639,-0.11819761,-0.048533954,2.1368613,-1.8361241,0.5533216,0.68949997,2.2554915,-1.6432116,0.34835485,0.58530003,2.3825293,2.4630001,0,0,0,4,0,4,2,0,0,4,0,4.5,4.279645,0.5,0.5,2,1.8898224,0,0,0,0,1.5376675,2,0,-0.53229654,-0.27388313,-0.20853396,1.2559222,-0.65763229,0.39087549,0.52950001,1.5606691,-0.37256777,0.19663851,0.4253,1.57946,5,1,0,11.112838,2.7378724,0,6.0851059,0,0,1,0,2.5538399,-2.37795,1.9745754,1,1,0,1,0,0,0,1.21,-1.21,0.3340643,-0.3340643,1,0.56415021,0,0,0,0,0,0,2.354511,88.745842,0,0,11.908636,0,0,0,0.97714269,0.97714269,0,0.022857334,0.022857334,0.022857334,100.65448,100.65448,0,2.354511,2.354511,2.354511,0.5,1,1.21,-1.21,1,0.28099173,0,0.97714269,0.97714269,1,0.022857334,0.022857334,0,100.65448,100.65448,103.00899,2.354511,2.354511,1,1,0,1,0.28099173,0,2.2836001,0,0,0,0,0,0,0,0,0,132.40605,2.1398001,0,14.960114,0,0,0,0,0,117.44593,0,0.90438145,3,0.9709506,4.25,103.00899,89.335304,0,0,0,0,100.65448,2.354511,0,137.368,16,0,20,0.36588854,0,0.0010499032,0,0,0,0,0,0,0,0,0.36693844,0,negative
14,O(N=O)CCCC,,Source Mulliner,15.745137,1,0,0,1,2,0,0,0,16,0,2,7,4,25.470675,1.5919172,0,0,4,0,0,9,0,1,2,0,0,2.4633985,-2.5581377,-0.1197102,0.058736697,2.5316834,-2.4764817,0.017090227,0.123,2.6379347,-2.329834,0.1057,0.23850963,2.7586465,11.392863,4,0.66666669,0,15,1,6,5,4,0.66666669,14,0,5.5355339,4.3850307,3.1213202,3.1213202,3.4142137,2.3609302,1.7071068,1.7071068,0,0,0.75520843,6,0,-0.78305531,-0.30623859,-0.10126331,2.002177,-0.80371815,-0.18979043,-0.037,2.0967021,-0.52843314,-0.054299999,0.005164268,2.2008584,7,6,6,5.9265862,4.9164119,4.7386937,4.1625051,3,0,1,0,1.8099999,-1.19494,2.7207048,1,1,0,1,0,4,0,0.28,-0.28,0.47974515,-0.47974515,0.21288185,0.45192629,29.857702,23.482065,16.087948,0,0,0,0,8.701313,27.44899,16.965525,0,5.9023595,0,0,0.95404792,0.45947894,0.045952104,0.045952104,0.54052109,0,122.54354,59.018188,5.9023595,5.9023595,69.427711,0,0.5,1,0.28,-0.28,1,0.57857144,0.88359851,0.3032859,0,0.11640148,0.6967141,0.11640148,113.49461,38.95583,0,14.951293,89.490074,14.951293,3,1,0,1,0.57857144,1,1.4845001,0,0,11.218763,45.025127,0,22.438892,0,0,37.736813,33.326015,2.6654999,11.218763,22.438892,24.098869,0,0,37.736813,20.926258,33.326015,38.66,0.80309099,3.5849626,2.398303,5.1689868,128.44591,136.5464,33.053471,0,0,0,83.083916,5.9023595,33.053471,103.12099,56,4,22,0.30527583,0,0.0057369322,0,0,0,0,0,0,0,0,0.31101274,0,negative
15,ClC(Cl)(Cl)CO,,Source Mulliner,12.862379,1,1,0,0,1,0,0,0,9,1,2,6,4,17.01955,1.8910611,0,0,2,3,0,3,0,0,1,0,0,3.1684899,-2.2933836,-0.29951248,0.3004804,2.3990204,-2.4085138,-0.19107443,0.68949997,2.3743234,-2.0651932,-0.12580949,0.68506473,2.637445,4.5396209,0,0,0,8,0,5,4,1,0.2,8,0,5.2071066,5.0560007,1.2071068,1.2071068,2.5606601,2.3706212,0.35355338,0.35355338,0,0,1.2539736,3,0,-0.77820474,-0.30126312,0.0078272624,1.6337683,-0.8960886,-0.18789272,0.52950001,1.7458603,-0.49757326,-0.1106434,0.4253,1.9115719,6,1.6326531,5.3333335,11.949418,3.7441289,13.982117,7.4566941,1,1,1,0,1.10408,-1.79576,2.6592185,1,1,0,1,0,0,0,1.55,-1.55,0.63350558,-0.63350558,0.33657712,0.61693704,0,23.482065,0,0,10.324173,0,0,0,88.745842,0,0,0,0,7.7675405,0.86117429,0.7405898,0.059603769,0.1388257,0.2594102,0.079221934,112.22791,96.513382,7.7675405,18.091713,33.806236,10.324173,0.33333334,0.5,1.55,-1.55,0.56129032,0.43870968,0.065460384,0.7405898,0.7405898,0.93453962,0.2594102,0.19394982,8.5307722,96.513382,96.513382,121.78885,33.806236,25.275465,2,1,0,0.56129032,0.43870968,1,1.3489,25.385227,0,0,20.926258,0,0,0,0,0,117.44593,2.7375801,0,25.385227,0,0,0,0,20.926258,117.44593,20.23,0.85240519,3.321928,1.5058231,4.7979026,130.31963,119.14445,0,0,0,0,110.80431,0,13.566921,149.40399,28,3,24,0.39847219,0,0.0010512306,0,0,0,0,0,0,0,0,0.39952341,0,negative
16,ClC(Cl)(Cl)C=O,,Source Mulliner,11.528793,1,1,0,0,1,0,0,0,7,0,1,6,3,12.896597,1.842371,0,0,2,3,0,1,0,0,1,0,0,3.2202296,-2.0105805,-0.15327707,-0.075576715,2.2461033,-2.1320808,-0.06046924,0.68949997,2.2530212,-1.7336795,0.036334973,0.58530003,2.5260224,3.3112071,0,0,0,6,1,5,3,1,0.2,5,0,5.2071066,4.887279,1.0773503,1.2071068,2.5606601,2.2252176,0.28867513,0.35355338,0,0,1.3183059,3,0,-0.61379731,-0.23557672,-0.21618636,1.4709529,-0.86469316,-0.17629638,0.52950001,1.6169096,-0.35556522,-0.097621031,0.4253,1.7982259,6,1.6326531,5.3333335,10.408196,3.1800721,11.606826,5.516469,1,0,1,0,1.55308,-2.0308499,2.57797,1,1,0,1,0,0,0,1.4400001,-1.4400001,0.52327788,-0.52327788,0.46863395,0.56671172,0,0,4.2653861,18.504883,0,0,0,0,88.745842,0,0,0,13.566921,0,0.89153665,0.81795877,0.10846332,0.10846332,0.18204124,0,111.51611,102.31276,13.566921,13.566921,22.770269,0,0.33333334,0.5,1.4400001,-1.4400001,0.64652777,0.39583334,0.034100436,0.81795877,0.81795877,0.96589959,0.18204124,0.1479408,4.2653861,102.31276,102.31276,120.81764,22.770269,18.504883,2,1,0,0.64652777,0.39583334,1,1.5555,0,0,44.007435,0,0,0,0,0,0,117.44593,2.6354001,23.862217,0,0,0,0,0,0,137.59116,17.07,0.85240519,3.321928,1.5058231,4.7979026,125.08303,111.80106,13.566921,0,0,0,88.745842,22.058474,13.566921,147.388,28,3,24,0.41770485,0,0.0016196286,0,0,0,0,0,0,0,0,0.41932449,0,negative
17,O(C(=O)C(C)=C)C,,Source Mulliner,15.738344,1,1,0,0,1,0,0,0,15,0,1,7,4,20.993719,1.3995812,0,0,5,0,0,8,0,0,2,0,0,3.2558243,-2.2604439,-0.12222415,0.053287901,2.2780149,-2.2826619,0.015212627,0.123,2.3293386,-2.0091875,0.083170615,0.13783309,2.5367458,11.619656,1,0.16666667,0,14,2,6,2,2,0.33333334,12,0,5.8618073,4.5236034,3.7071068,4.1547008,3.1807392,1.92005,1.1035534,1.4880339,0,0,0.70514625,4,0,-0.74671638,-0.31783393,-0.1067121,1.8374984,-0.84396106,-0.19510093,-0.037,1.8714031,-0.48580247,-0.082031913,-0.044477135,2.0810475,7,3.0612245,2.6666667,5.2939663,2.188612,1.7881885,1.6552054,2,0,1,0,0.76499999,-0.51188999,2.7693527,0,1,1,1,0,1,0,1.424,-1.424,0.69932127,-0.69932127,0.41283283,0.45045778,40.002354,21.326929,0,0,0,14.708499,0,18.747677,22.301268,0,0,0,13.566921,2.503756,0.76885116,0.42896315,0.12068932,0.23114881,0.57103682,0.11045949,102.37823,57.119621,16.070677,30.779177,76.037781,14.708499,0.5,1,1.424,-1.424,0.49578652,0.40028089,0.41364056,0.30475575,0.2881698,0.58635944,0.69524425,0.29818961,55.079304,40.580486,38.371944,78.078102,92.57692,39.706158,2,0,0,0.49578652,0.40028089,1,0.73549998,0,7.7454643,34.862103,0,0,38.569443,0,0,0,65.426811,2.6830001,34.862103,0,0,3.185575,0,0,7.7454643,100.81068,26.299999,0.80309099,3.5849626,1.8841729,5.2511854,133.15741,141.98047,13.566921,0,0,0,96.683868,17.212255,13.566921,100.117,46,6,26,0.47095266,0,0.0019854007,0,0,0,0,0,0,0,0,0.47293806,0,negative
18,NC(CCCCC)C,,Source Mulliner,24.755482,1,0,0,1,1,0,0,0,25,1,2,8,7,26.958052,1.0783221,0,0,7,0,0,17,0,1,0,0,0,2.7158427,-2.6948586,0.022977512,0.11846218,2.6241205,-2.7304125,0.123,0.2142,2.7507489,-2.4380744,0.096270002,0.1057,2.8800724,17.924519,4,0.5714286,0,24,0,7,8,4,0.5714286,24,0,6.4057775,5.9831276,5.4057775,5.4057775,3.7700555,3.5260386,3.1927054,3.1927054,1,1,0.57733643,6,0,-0.84120542,-0.1370225,-0.041537818,2.3239017,-1.363402,-0.037,0.054200001,2.4242284,-0.53109825,-0.063730001,-0.054299999,2.5419033,8,5.1428571,7.1999998,8,5.1428571,7.1999998,5.1428571,1,2,1,0,2.1170001,-1.68375,3.7297969,0,1,0,1,0,4,0,0.99000001,-0.99000001,0.64152342,-0.64152342,0.18465762,0.5105083,67.126747,0,17.238026,0,0,0,0,27.44899,44.851616,0,0,0,0,6.6511192,0.95927465,0.48342773,0.040725335,0.040725335,0.51657224,0,156.66539,78.951729,6.6511192,6.6511192,84.364777,0,0.5,1,0.99000001,-0.99000001,0.36363637,1,0.83446187,0.040725335,0.040725335,0.16553812,0.95927465,0.12481277,136.2814,6.6511192,6.6511192,27.035107,156.66539,20.383986,3,0,0,0.36363637,1,1,1.9139,32.897186,0,3.9819686,0,0,0,0,0,75.473625,66.652031,3.77914,0,0,0,3.9819686,32.897186,75.473625,0,66.652031,26.02,0.75787848,3.8073549,2.4620872,5.5870352,163.3165,199.57167,0,0,0,0,128.75043,0,17.742489,115.22,79,5,28,0.20447993,0,0.005745606,0,0,0,0,0,0,0,0,0.21022554,0,negative
19,c1ccccc1C,,Source Mulliner,17.654345,1,1,0,0,0,0,6,0,15,0,0,7,7,14.951875,0.99679166,0,0,7,0,0,8,0,0,0,0,0,2.2149367,-2.2771544,-0.56293941,0.62065506,2.2125566,-2.1165175,-0.45844588,0.72257251,2.374078,-1.9832569,-0.42775959,0.76281023,2.5191238,8.745656,0,0,6,15,0,7,2,0,0,9,0,5.112884,4.3867512,4.3867512,5.112884,3.3938468,2.4106836,2.4106836,3.3938468,0,0,0.6010536,4,0,-0.76475024,-0.35698646,0.065668993,1.9496228,-0.60382301,-0.23618266,0.14718729,2.1151311,-0.47889233,-0.19226439,0.16977976,2.2481236,5.1428571,2.34375,1.5,3.4588785,1.4524976,0.84567261,0.7177161,0,0,1,0,2.3749001,-1.8588001,3.1883111,0,1,6,1,1,0,0,0.89399999,-0.89399999,0.39259091,-0.39259091,0.15797618,0.15726784,12.796158,21.326929,0,0,0,0,0,18.747677,63.483059,0,0,0,0,0,1,0.70673001,0,0,0.29327002,0,116.35383,82.230736,0,0,34.123089,0,0.25,0.33333334,0.89399999,-0.89399999,0.16778524,0.16778524,1,0.54560357,0,0,0.45439646,0,116.35383,63.483059,0,0,52.870766,0,3,0,1,0.16778524,0.16778524,1,1.99502,0,0,0,0,3.185575,0,0,88.215919,0,33.326015,3.1178999,0,0,0,3.185575,0,88.215919,0,33.326015,0,0.86312056,3.8073549,1.7608353,5.2548308,116.35383,153.29913,0,0,0,0,110.65946,0,0,92.140999,42,5,30,0.16044967,0,0.0054676002,0,0,0,0,0,0,0,0,0.16591726,0,negative
20,S1N(C)C(=O)C=C1,,Source Mulliner,15.175965,1,1,0,0,1,0,0,0,12,0,1,7,3,23.40991,1.9508258,0,0,4,0,0,5,0,1,1,0,1,2.3906417,-2.2958159,-0.49994349,0.4509522,2.3336055,-2.3822086,-0.40841684,0.54018706,2.3690846,-1.9884427,-0.24400926,0.71152633,2.6925094,10.684035,0,0,0,12,2,7,2,0,0,10,0,5.276021,4.7349072,2.6547005,2.9915638,3.3045304,2.7517824,0.62200844,0.90824831,0,0,0.86687022,3,0,-0.81555539,-0.40648454,-0.0086240796,1.827877,-0.93273681,-0.32275444,0.110833,1.8870951,-0.47837383,-0.17918965,0.25283757,2.1620469,5.1428571,1.8518518,0.95999998,4.5998559,1.620793,0.82008433,1.0650591,2,0,1,0,0.43799999,-1.18233,2.9865658,0,1,5,1,1,0,0,1.216,-1.216,0.56846237,-0.56846237,0.45317355,0.49608341,48.289749,8.5307722,0,0,0,12.949531,0,37.584393,0,0,0,0,13.566921,0,0.78071326,0.42301303,0.11219622,0.21928674,0.57698697,0.10709051,94.404915,51.151314,13.566921,26.516451,69.770058,12.949531,0.33333334,0.5,1.216,-1.216,0.50657892,0.46875,0.5885331,0.52435911,0.11219622,0.4114669,0.47564092,0.29927069,71.166229,63.406216,13.566921,49.755142,57.515152,36.188221,2,0,1,0.50657892,0.46875,1,0.62029999,0,6.7773442,23.862217,0,0,32.897186,0,33.651527,0,31.981016,2.9502001,23.862217,1.5185606,0,0,0,33.651527,5.2587838,64.878204,20.309999,0.86312056,3.8073549,1.5451531,5.2775674,120.92137,132.84111,13.566921,0,0,0,67.492516,36.302959,13.566921,115.156,40,5,32,0.18972152,0,0.0035844829,0,0,0,0,0,0,0,0,0.19330601,0,negative
21,FC(F)(F)COC=C,,Source Mulliner,12.846965,1,1,0,0,1,0,0,0,13,0,1,8,7,23.741188,1.8262453,0,0,4,0,3,5,0,0,1,0,0,3.124948,-2.2778327,-0.16818289,0.065463476,2.4836755,-2.4130077,0.046665277,0.42019999,2.3343356,-2.1397605,0.1057,0.1108,2.5727432,10.991035,2,0.2857143,0,12,1,7,3,3,0.42857143,11,0,6.6213202,4.0337057,2.4915638,2.9142137,3.5606601,1.8531258,0.76180166,1.0606601,0,0,1.0022081,5,0,-0.77490604,-0.32818291,-0.094536521,1.8121465,-0.86041075,-0.14997433,0.26019999,1.8199495,-0.50645483,-0.090060808,-0.049199998,1.9632087,8,3.1111112,7.1999998,6.6497188,2.5081482,5.6501713,2.0848098,1,0,1,0,1.21276,-0.95736998,2.3004267,1,1,1,1,0,2,0,1.75,-1.75,0.92439359,-0.92439359,0.44702145,0.37207633,18.504883,21.326929,14.951293,0,0,0,9.0455017,0,22.301268,0,35.725906,0,0,2.503756,0.90713012,0.48674136,0.020133205,0.0928699,0.51325864,0.072736695,112.81028,60.53093,2.503756,11.549258,63.828609,9.0455017,0.40000001,0.66666669,1.75,-1.75,0.58285713,0.204,0.3202956,0.63554281,0.48674136,0.67970437,0.36445716,0.19296303,39.831814,79.035812,60.53093,84.527725,45.323727,23.996796,3,1,0,0.58285713,0.204,1,1.7088,0,7.7595162,10.999887,20.926258,0,0,0,19.701038,0,76.981133,2.2204001,10.999887,44.880341,7.7595162,0,0,19.701038,20.926258,32.100792,9.2299995,0.75787848,3.8073549,2.21645,5.6201224,124.35954,125.79921,2.503756,0,0,0,118.29681,0,2.503756,126.077,71,5,32,0.39761999,0,0.0053911381,0,0,0,0,0,0,0,0,0.40301114,1,positive
22,O1CCN(CC1)CC,,Source Mulliner,21.130308,1,1,0,0,2,0,0,0,21,0,2,8,6,28.623175,1.3630083,0,0,6,0,0,13,0,1,1,0,0,2.1250162,-2.7191424,-0.11363123,0.057243187,2.6315689,-2.8204668,-0.00035579863,0.123,2.5407407,-2.4487822,0.1057,0.11707276,2.890013,18.107691,1,0.125,0,21,0,8,3,1,0.125,21,0,5.8199911,5.390996,4.5355339,4.5355339,3.9318516,3.2331402,1.7071068,1.7071068,0,0,0.6576249,5,0,-0.85063231,-0.30573758,-0.10275681,2.2932751,-0.95815021,-0.22779757,-0.037,2.248219,-0.51802707,-0.087894745,-0.054299999,2.5160627,6.125,3.1111112,1.8,6.125,3.1111112,1.8,2.3819444,2,0,1,0,0.074000001,-0.10712,3.3360927,0,1,6,1,1,3,0,1.37,-1.37,0.73162907,-0.73162907,0.082591474,0.51561993,64.773125,46.96413,0,0,0,0,0,13.192325,18.747677,0,0,0,0,2.503756,0.98287225,0.23562403,0.01712778,0.01712778,0.76437598,0,143.67726,34.44376,2.503756,2.503756,111.73725,0,0.40000001,0.66666669,1.37,-1.37,0.20437956,0.59124088,0.50757408,0.01712778,0.01712778,0.49242589,0.98287225,0.47529811,74.197693,2.503756,2.503756,71.983315,143.67726,69.479561,3,0,1,0.20437956,0.59124088,1,0.33849999,0,3.1243138,10.999887,97.171249,0,0,0,0,0,33.326015,3.2932999,10.999887,3.1243138,0,0,0,0,97.171249,33.326015,12.47,0.8112781,4,2.0596514,5.6422834,146.18102,175.13934,2.503756,0,0,0,134.42392,0,2.503756,115.17599,64,7,34,0.20592749,0,0.0040729451,0,0,0,0,0,0,0,0,0.21000044,0,negative
23,NC1CCCCC1N,,Source Mulliner_Chen,22.095102,1,1,0,0,2,0,0,0,22,2,4,8,6,27.294752,1.2406706,0,0,6,0,0,14,0,2,0,0,0,2.2794003,-2.8007743,-0.44292149,0.52710301,2.7408051,-2.9180701,-0.41716662,0.56313467,2.7886429,-2.5399168,-0.35314819,0.61773157,2.9987226,13.984898,0,0,0,22,0,8,3,0,0,22,0,5.9831276,5.1378284,3.9831276,3.9831276,3.8045304,3.3164966,2.6498299,2.6498299,2,2,0.64912152,4,0,-0.83820075,-0.31258339,0.049860686,2.4348657,-1.3662492,-0.28017157,0.10667806,2.4591391,-0.52442849,-0.18844289,0.12781395,2.6604774,6.125,2.52,1.4876033,6.125,2.52,1.4876033,1.9293751,2,4,1,0,0.116,0.070819996,3.3433073,0,1,6,1,1,2,0,1.98,-1.98,0.82759196,-0.82759196,0.1432094,0.3938272,48.945782,0,34.476051,0,0,0,0,17.402626,17.402626,0,0,0,0,13.302238,0.89886487,0.36575487,0.10113516,0.10113516,0.6342451,0,118.22709,48.107491,13.302238,13.302238,83.421829,0,0.25,0.33333334,1.98,-1.98,0.18181819,0.5,0.58891135,0.10113516,0.10113516,0.41108865,0.89886487,0.30995348,77.459114,13.302238,13.302238,54.070213,118.22709,40.767971,3,0,1,0.18181819,0.5,1,0.215,65.794373,0,7.9639373,0,0,0,0,0,75.473625,0,3.44188,0,0,0,7.9639373,65.794373,75.473625,0,0,52.040001,0.8112781,4,1.8352377,5.6729054,131.52933,175.91776,0,0,0,0,76.63308,0,35.484978,114.192,60,8,36,0.20711026,0,0.001186515,0,0,0,0,0,0,0,0,0.20829678,1,positive
24,OC(=O)CCCCCCN,,Source Mulliner,25.025894,1,0,0,1,3,0,0,0,25,3,6,10,6,35.84156,1.4336624,0,0,7,0,0,15,0,1,2,0,0,2.7821934,-2.662307,-0.51585609,0.44740954,2.6147573,-2.6753175,-0.47653577,0.39322743,2.7400453,-2.4138634,-0.30388933,0.58139485,2.860549,16.696104,6,0.66666669,0,24,1,9,8,6,0.66666669,23,0,7.8199911,6.1754527,4.7426405,4.8199911,4.7700558,3.6895325,2.8535533,2.9082482,0,0,0.69384104,8,0,-0.84135211,-0.41914368,0.087405607,2.2983205,-1.3632624,-0.29878482,0.054200001,2.3813374,-0.52998918,-0.23179905,0.20340917,2.5113778,10,7.1111112,9.1428576,9.0641108,6.368185,8.1070004,5.7721939,3,3,1,0,0.73500001,-0.28018999,4.0626545,0,1,0,1,0,6,0,2.21,-2.21,1.1224954,-1.1224954,0.23125941,0.29511696,59.885944,0,17.238026,0,10.324173,14.708499,0,30.594952,17.402626,0,0,0,13.566921,14.418659,0.70237839,0.42653668,0.15709898,0.29762161,0.57346332,0.14052261,125.12155,75.983162,27.98558,53.018253,102.15665,25.032671,0.5,1,2.21,-2.21,0.29819006,0.4479638,0.53155553,0.15709898,0.15709898,0.46844447,0.84290105,0.31134549,94.6912,27.98558,27.98558,83.448601,150.15422,55.463024,4,0,0,0.29819006,0.4479638,1,0.98019999,32.897186,7.7454643,23.862217,43.824806,0,0,0,0,94.342026,0,3.97752,23.862217,0,25.385227,0,32.897186,94.342026,26.185041,0,63.32,0.68007702,4.1699252,2.8566434,6.2384267,178.1398,209.27271,0,0,0,0,99.34198,14.708499,44.876331,145.202,158,7,36,0.13868102,0,0.0030028152,0,0,0,0,0,0,0,0,0.14168385,0,negative
25,S=C1N(O)C=CC=C1,,Source Mulliner,16.935965,1,1,0,0,2,0,0,0,13,1,3,8,4,24.886435,1.9143412,0,0,5,0,0,5,0,1,1,0,1,2.3410351,-2.3102057,-0.53565603,0.62491053,2.1971064,-2.3314462,-0.44877738,0.8432458,2.2630031,-1.958125,-0.39175442,0.95288885,2.5649574,7.2660351,0,0,0,13,3,8,2,0,0,10,0,5.9831276,4.9285731,2.809401,3.4057775,3.8045304,2.5828533,1.2886752,1.9082483,0,0,0.8467021,4,0,-0.8149814,-0.36425394,0.098001152,1.8351735,-0.92665058,-0.26817629,0.25983077,1.9288627,-0.48524582,-0.17972894,0.3296206,2.185477,6.125,2.52,1.4876033,5.0169683,1.9969327,1.1448882,1.2523185,2,1,1,0,0.235,-1.72869,3.4147117,1,1,6,1,1,0,0,1.426,-1.426,0.62443548,-0.62443548,0.38017699,0.48719388,16.745916,17.061544,31.384512,0,10.324173,0,0,20.930517,24.509808,0,0,0,0,11.166143,0.83734566,0.4284389,0.084513493,0.16265434,0.5715611,0.078140847,110.63229,56.606468,11.166143,21.490316,75.516144,10.324173,0.25,0.33333334,1.426,-1.426,0.29873773,0.30575034,0.53414154,0.72706163,0.3220543,0.46585849,0.27293837,0.14380419,70.572174,96.061279,42.550655,61.550442,36.061329,18.999786,3,0,1,0.29873773,0.30575034,1,1.0885,0,6.4519949,25.604103,0,0,0,0,70.143913,0,45.192028,3.5346799,0,5.7386465,25.604103,0,0,70.143913,0.71334887,45.192028,55.560001,0.8112781,4,1.8352377,5.6729054,132.1226,150.19096,31.384512,0,0,0,67.724991,8.6756124,48.350037,127.167,60,8,36,0.16121414,0,0.0065474249,0,0,0,0,0,0,0,0,0.16776156,0,negative
26,Clc1ccc(O)cc1,,Source Mulliner,16.875965,1,1,0,0,1,0,6,0,13,1,2,8,7,20.986301,1.6143309,0,0,6,1,0,5,0,0,1,0,0,2.2646422,-2.1465003,-0.6400162,0.70568633,2.1158288,-1.944613,-0.53807992,0.80591482,2.3536878,-1.8252872,-0.49986199,0.85431087,2.4431112,5.886035,0,0,6,13,0,8,1,0,0,7,0,5.9831276,4.8905082,3.309401,3.9831276,3.7876937,2.6119206,1.8213673,2.6329932,0,0,0.838341,5,0,-0.76476204,-0.37807983,0.084109604,1.857482,-0.76167637,-0.26386139,0.16644596,2.0855477,-0.42916924,-0.21605732,0.3231186,2.1699691,6.125,2.52,1.8,5.345221,2.1506782,1.5063654,1.4369814,1,1,1,0,2.1900001,-1.75722,3.3806264,0,1,6,1,1,0,0,1.309,-1.309,0.58641303,-0.58641303,0.37058055,0.61361432,4.5197463,25.520063,0,0,10.324173,0,0,49.019615,29.581947,0,0,0,0,7.7675405,0.85724556,0.68150401,0.061290547,0.14275445,0.31849602,0.081463911,108.64137,86.369102,7.7675405,18.091713,40.363983,10.324173,0.40000001,0.66666669,1.309,-1.309,0.34377387,0.4064171,0.85724556,0.68150401,0.061290547,0.14275445,0.31849602,0.081463911,108.64137,86.369102,7.7675405,18.091713,40.363983,10.324173,3,0,1,0.34377387,0.4064171,1,2.0455999,25.385227,0,0,0,0,0,3.5006065,70.572739,0,44.392071,3.3116801,0,25.385227,0,8.7440348,0,70.572739,0,39.148643,20.23,0.8112781,4,1.9905418,5.649457,126.73309,153.3481,0,0,0,0,105.79419,0,13.566921,128.558,62,7,36,0.3129048,0,0.0015604162,0,0,0,0,0,0,0,0,0.31446522,0,negative
27,ClC=1SN(C)C(=O)C=1,,Source Mulliner,16.689173,1,1,0,0,1,0,0,0,12,0,1,8,4,27.01955,2.2516291,0,0,4,1,0,4,0,1,1,0,1,2.4418507,-2.2923014,-0.51563925,0.43044528,2.3445117,-2.3821216,-0.34079388,0.66304165,2.3944759,-1.9881355,-0.17893337,0.82274693,2.702271,10.010828,0,0,0,12,2,8,2,0,0,10,0,6.1462646,5.7914505,2.5773504,2.8618073,3.6983774,3.1793365,0.57735026,0.81649661,0,0,1.005403,4,0,-0.81067759,-0.41723865,-0.02373286,1.8387913,-0.93273497,-0.26029548,0.22461452,1.9256451,-0.47836831,-0.1200764,0.39046818,2.1822004,6.125,2.0826447,1.25,6.7109542,2.3147671,1.4066918,1.9417871,2,0,1,0,1.728,-2.3023701,3.4607208,0,1,5,1,1,0,0,1.307,-1.307,0.62211657,-0.62211657,0.41641128,0.45141643,71.643181,10.761194,0,0,0,12.949531,0,0,29.581947,0,0,0,13.566921,0,0.80854928,0.31153795,0.097954147,0.1914507,0.68846208,0.093496546,111.98632,43.148869,13.566921,26.516451,95.353905,12.949531,0.25,0.33333334,1.307,-1.307,0.47130835,0.43611324,0.59386408,0.56863266,0.097954147,0.40613592,0.43136734,0.30818176,82.251823,78.757202,13.566921,56.25095,59.745571,42.684029,3,1,1,0.47130835,0.43611324,1,1.1868,0,6.7773442,23.862217,0,0,34.762955,0,17.643185,0,71.129662,3.4298,23.862217,1.5185606,0,1.8657656,0,17.643185,5.2587838,104.02685,20.309999,0.8112781,4,1.8178823,5.6744361,138.50278,148.79704,13.566921,0,0,0,85.785713,36.302959,13.566921,149.601,59,7,38,0.1719747,0,0.0079971151,0,0,0,0,0,0,0,0,0.17997181,0,negative
28,ClC(Cl)(Cl)C(O)(C)C,,Source Mulliner,19.049551,1,1,0,0,1,0,0,0,15,1,2,8,6,26.196987,1.7464658,0,0,4,3,0,7,0,0,1,0,0,4.0203915,-2.5555854,-0.080281697,0.05082418,2.6153896,-2.6097186,0.062150054,0.68949997,2.6011846,-2.3338356,0.1057,0.58530003,2.8402357,8.9124489,0,0,0,14,0,7,4,1,0.14285715,14,0,7,6.8488936,3,3,3.25,3.1744468,1.25,1.25,0,0,1.0562799,3,0,-0.78245008,-0.2402817,-0.13415472,2.0561347,-0.89697343,-0.11894462,0.29892614,2.1349475,-0.52270448,-0.054299999,0.4253,2.2974122,8,1.75,2.2222223,13.385702,3.1542673,4.2672844,5.27776,1,1,1,0,1.97308,-2.4501801,3.5540316,1,1,0,1,0,0,0,1.55,-1.55,0.6904273,-0.6904273,0.31604293,0.55752325,25.592316,0,0,0,10.324173,0,0,37.495354,88.745842,0,0,0,0,7.7675405,0.89353132,0.78863358,0.045711521,0.10646867,0.21136643,0.060757153,151.83351,134.00874,7.7675405,18.091713,35.916489,10.324173,0.33333334,0.5,1.55,-1.55,0.56129032,0.43870968,0.37126726,0.56797558,0.56797558,0.62873274,0.43202439,0.060757153,63.087669,96.513382,96.513382,106.83755,73.411842,10.324173,2,1,0,0.56129032,0.43870968,1,2.1275001,25.385227,0,0,0,0,0,0,0,0,184.09796,3.6587801,0,25.385227,0,0,0,0,0,184.09796,20.23,0.75787848,3.8073549,1.5501993,5.7063603,169.92523,168.00281,0,0,0,0,147.56274,0,13.566921,177.45799,58,9,38,0.46148512,0,0.0009153217,0,0,0,0,0,0,0,0,0.46240044,0,negative
29,O(C)c1ccccc1O,,Source Mulliner,19.258345,1,1,0,0,2,0,6,0,17,1,3,9,7,23.835384,1.4020814,0,0,7,0,0,8,0,0,2,0,0,2.3545578,-2.2501783,-0.60499126,0.6167621,2.2012057,-2.2419622,-0.52386761,0.71806663,2.4055521,-1.9684879,-0.43057695,0.78201616,2.4928012,10.661656,1,0.11111111,6,17,0,9,2,1,0.11111111,11,0,6.6902347,5.1648631,4.309401,4.9831276,4.342535,2.6633296,1.8273503,2.6498299,0,0,0.7197184,5,0,-0.78209138,-0.40691027,0.052514356,1.9819936,-0.88684285,-0.28934059,0.14314279,2.1795492,-0.48341274,-0.20504874,0.16645521,2.2656686,7.1111112,3.2396693,1.704142,5.2900672,2.3085144,1.1641033,1.3569107,2,1,1,0,1.552,-1.07331,3.5403683,0,1,6,1,1,1,0,1.494,-1.495,0.8794983,-0.8794983,0.24721099,0.40621889,24.997658,29.857702,16.917038,0,10.324173,0,0,24.509808,24.509808,0,0,0,0,10.271297,0.85433316,0.4193505,0.072646432,0.14566685,0.5806495,0.073020414,120.79202,59.290913,10.271297,20.595469,82.096573,10.324173,0.40000001,0.66666669,1.494,-1.495,0.30120483,0.35585284,0.67753065,0.4193505,0.072646432,0.32246932,0.5806495,0.2498229,95.794357,59.290913,10.271297,45.593128,82.096573,35.321831,3,0,1,0.30120483,0.35585284,1,1.4008,36.385113,0,0,0,0,35.383869,0,70.572739,0,10.486856,3.4658799,0,36.385113,0,10.486856,0,70.572739,0,35.383869,29.459999,0.7642045,4.1699252,2.0751474,6.0174446,141.38748,172.48273,2.503756,0,0,0,115.80945,0,16.070677,124.139,86,10,40,0.14426665,0,0.0041264524,0,0,0,0,0,0,0,0,0.14839311,0,negative
30,OC(C(O)C(O)=O)C(O)=O,,Source Mulliner,15.852758,0,0,2,3,6,0,0,0,16,6,12,10,2,24.98045,1.5612781,0,0,4,0,0,6,0,0,6,0,0,3.849673,-2.3882136,-0.62867641,0.71280718,2.5646102,-2.6642711,-0.7028293,0.55639559,2.2655575,-2.2084343,-0.48097771,0.79590261,2.7248006,8.4752417,3,0.33333334,0,15,2,9,5,3,0.33333334,13,0,8.3094015,4.7600517,2.1547005,2.309401,4.4641018,2.2825432,0.91068363,1,2,2,1.0136884,5,0,-0.75575268,-0.50040305,0.21444692,2.0300696,-0.96468127,-0.53788984,0.039082013,1.7902535,-0.5048039,-0.26693383,0.27287409,2.2033846,10,4,3.1111112,8.1884441,3.1943333,2.4337778,2.6156621,6,4,1,0,-1.846,0.82286,2.7481227,0,1,0,1,0,3,0,3.8,-3.8,1.9404812,-1.9404812,0.15023747,0.19521812,0,8.5307722,0,9.8098574,41.296692,29.416998,0,0,0,0,0,0,27.133842,31.070162,0.12454733,0.39525104,0.39525104,0.8754527,0.60474896,0.48020166,18.34063,58.204002,58.204002,128.91769,89.054321,70.713692,0.40000001,0.66666669,3.8,-3.8,0.17342106,0.17894737,0.057930663,0.39525104,0.39525104,0.94206935,0.60474896,0.54681832,8.5307722,58.204002,58.204002,138.72755,89.054321,80.523544,3,0,0,0.17342106,0.17894737,1,-2.1226001,50.770454,15.490929,60.661732,50.770454,0,0,0,0,0,0,2.7285199,47.724434,50.770454,50.770454,12.937299,0,0,15.490929,0,115.06,0.68007702,4.1699252,2.234777,6.3362417,147.25832,148.0593,0,0,0,0,16.917038,29.416998,81.401527,150.086,121,12,42,0.2390577,0,0.0013280587,0,0,0,0,0,0,0,0,0.24038577,0,negative
31,OCCC(CCCC(C)=C)C,,Source Mulliner,31.73786,1,0,0,1,1,0,0,0,31,1,2,11,10,33.922241,1.0942659,0,0,10,0,0,20,0,0,1,0,0,3.1069996,-2.7149942,-0.020041917,0.055704668,2.6581349,-2.6115005,0.123,0.13840826,2.7834189,-2.4653792,0.1057,0.22365922,2.9086244,21.86414,6,0.60000002,0,30,1,10,10,6,0.60000002,29,0,8.6902342,7.7672048,7.3199911,7.6902347,5.1639023,4.4171815,4.1009536,4.4567957,1,1,0.5991717,8,0,-0.8028667,-0.24848075,-0.10429534,2.4620271,-0.87377894,-0.092859268,-0.037,2.5823941,-0.53426421,-0.054299999,-0.0028261926,2.6843126,11,6.6942148,7.9012346,10.18878,6.1488862,7.2037039,5.6954226,1,1,1,0,2.516,-2.9861,4.9384408,0,1,1,1,0,6,0,1.256,-1.256,0.88120389,-0.88120389,0.23762421,0.44824758,78.932083,17.061544,0,0,10.324173,0,0,44.851616,51.958797,0,0,0,0,7.7675405,0.91421491,0.49587512,0.036831181,0.085785098,0.50412488,0.048953913,192.80405,104.57796,7.7675405,18.091713,106.3178,10.324173,0.5,1,1.256,-1.256,0.31847134,0.54140127,0.72710305,0.15304883,0.15304883,0.27289698,0.84695119,0.11984815,153.34294,32.277348,32.277348,57.552814,178.61841,25.275465,4,0,0,0.31847134,0.54140127,0,2.7513001,25.385227,0,0,20.926258,4.4107962,3.185575,0,0,75.473625,98.752823,4.9531798,0,25.385227,4.4107962,3.185575,0,75.473625,20.926258,98.752823,20.23,0.64681429,4.321928,2.8435998,6.54597,210.89575,260.80838,0,0,0,0,177.93488,0,13.566921,156.269,194,9,42,0.45342082,0,0.025786689,0,0,0,0,0,0,0,0,0.47920752,0,negative
32,ClC(Cl)(Cl)COP(O)(O)=O,,Source Mulliner,19.565172,0,0,1,1,4,0,0,0,14,3,7,10,4,30.548082,2.1820059,0,0,2,3,0,4,0,0,4,1,0,3.5630016,-2.3570428,-0.45890751,0.46025112,2.4814456,-2.4230115,-0.87130302,0.68949997,2.5435953,-2.1192572,-0.29634374,0.70484054,2.7284024,15.986828,2,0.22222222,0,13,0,9,6,3,0.33333334,13,0,8.4142132,7.6613517,1.2071068,1.2071068,4.2071066,4.6385136,0.35355338,0.35355338,0,0,1.3200074,5,0,-0.69446182,-0.3763569,0.074774623,1.8742198,-1.2937895,-0.45789495,0.35525322,1.9884143,-0.47957748,-0.19186532,0.41681847,2.1403337,10,2.9387755,9.1428576,17.509794,5.4694152,17.867739,9.5768337,4,2,1,0,0.21708,-1.58334,3.9244306,1,1,0,1,0,2,0,3.664,-3.6630001,1.1890715,-1.1890715,0.34575373,0.23432575,0,8.5307722,14.951293,20.648346,0,0,18.713068,0,88.745842,15.729136,0,0,24.525484,0,0.774616,0.67242396,0.1278408,0.22538398,0.32757604,0.097543187,148.60539,129.00046,24.525484,43.238552,62.843479,18.713068,0.40000001,0.66666669,3.664,-3.6630001,0.41320962,0.21048321,0.044467248,0.67242396,0.67242396,0.95553273,0.32757604,0.2831088,8.5307722,129.00046,129.00046,183.31317,62.843479,54.312706,3,1,0,0.41320962,0.21048321,1,0.39570001,65.047699,0,6.9216304,20.926258,0,0,0,0,0,134.14078,3.7599599,29.355396,42.613937,0,0,0,0,20.926258,134.14078,66.760002,0.68007702,4.1699252,2.2580113,6.3054485,191.84393,173.77402,4.6659718,0,0,0,110.80431,18.713068,51.853382,229.383,127,7,46,0.34676129,0,0.0027766398,0,0,0,0,0,0,0,0,0.34953794,0,negative
33,N(=C(\NC#N)/N)/C(CC)(C)C,,Source Mulliner,26.055101,1,0,0,1,2,0,0,0,25,2,4,11,5,35.141953,1.405678,0,0,7,0,0,14,0,4,0,0,0,3.6674821,-2.638025,0.023050355,0.15873346,2.6153154,-2.6439824,-0.0070729582,0.2142,2.6806927,-2.3963926,0.096270002,0.23426333,2.8579564,17.284899,2,0.2,0,24,1,10,5,4,0.40000001,22,1,8.905777,7.178884,5.2071066,5.4915638,5.0151672,3.5201557,2.0606601,2.0606601,0,0,0.68143654,7,0,-0.82635176,-0.16936433,-0.0012665396,2.3043094,-1.3710417,-0.27490565,0.054200001,2.3513865,-0.52437836,-0.063730001,-0.0058290605,2.5397186,11,4.7928996,5.2892561,7.7908149,3.2627118,3.4737973,2.3108346,4,3,1,0,1.096,-1.42182,4.3652225,0,1,1,1,0,4,0,2.885,-2.885,1.223533,-1.223533,0.16676258,0.30172971,46.919247,0,0,50.647556,15.681574,0,0,46.196667,18.747677,0,17.742489,5.6825762,0.13689101,6.6511192,0.86491662,0.45659679,0.059838001,0.13508339,0.54340321,0.07524538,180.25363,95.157425,12.470587,28.152161,113.24837,15.681574,0.42857143,0.75,2.885,-2.885,0.25511265,0.29462737,0.53675854,0.14497234,0.14497234,0.46324146,0.85502768,0.31826913,111.86359,30.213076,30.213076,96.542206,178.19272,66.329132,4,0,0,0.25511265,0.29462737,1,0.56038398,50.90794,1.8990928,0,47.232273,0,16.78553,0,0,18.868406,99.978043,4.4741101,0,47.844887,18.01075,16.172918,32.897186,18.868406,1.8990928,99.978043,74.199997,0.64681429,4.321928,2.5793996,6.5879073,208.40579,226.31161,23.425066,0,0,23.425066,104.03384,40.472092,46.850132,154.217,170,11,46,0.31894594,0,0.006831551,0,0,0,0,0,0,0,0,0.3257775,0,negative
34,P(O)(O)(=O)C(P(O)(O)=O)O,,Source Mulliner,18.634758,0,0,2,3,7,0,0,0,16,7,14,10,1,26.838741,1.6774213,0,0,1,0,0,6,0,0,7,2,0,4.231132,-2.4090233,-0.69906938,0.8017,2.7090821,-2.5053816,-1.2321405,0.52842987,2.7555933,-2.1920033,-0.58708638,0.85866898,2.9114199,23.435242,2,0.22222222,0,15,0,9,6,2,0.22222222,15,0,8.5773506,6.3131962,0.57735026,0.57735026,4.1547008,5.3028374,0,0,0,0,1.2554777,4,0,-0.72673303,-0.44313276,0.27156046,2.1065631,-1.3054259,-0.74829686,0.0067596338,2.1387994,-0.46630797,-0.2769036,0.28929505,2.3148601,10,2.5599999,3.1111112,13.931818,3.7033246,4.6392779,5.1594048,7,5,1,0,-3.4530001,2.51455,3.1979933,0,1,0,1,0,2,1,5.164,-5.164,2.0596795,-2.0596795,0.17217126,0.16219224,0,0,41.296692,4.2653861,10.324173,0,35.279953,0,0,0,0,31.458273,0,47.486565,0.26783729,0.46407828,0.46407828,0.73216271,0.53592175,0.26808444,45.562077,78.944839,78.944839,124.54896,91.166199,45.604126,0.5,1,5.164,-5.164,0.24051124,0.14930287,0.025074128,0.46407828,0.46407828,0.97492588,0.53592175,0.51084757,4.2653861,78.944839,78.944839,165.84566,91.166199,86.900818,2,1,0,0.24051124,0.14930287,1,-3.5227001,155.48064,0,0.81031972,0,0,0,0,0,0,29.598944,2.8722,44.867531,110.6131,0,0.81031972,0,0,0,29.598944,135.28999,0.68007702,4.1699252,1.9655962,6.361455,170.11104,152.92984,0,0,0,0,11.499545,27.333998,107.94174,192,111,12,48,0.28460559,0,0.0014955874,0,0,0,0,0,0,0,0,0.28610119,0,negative
35,o1c(ccc1[N+](=O)[O-])\C=N\O,,Source Mulliner,16.875172,1,1,0,0,2,0,5,0,15,1,3,11,3,28.993719,1.9329146,0,0,5,0,0,4,0,2,4,0,0,2.2664289,-1.8942871,-0.66273224,0.70045966,2.2521157,-1.9559195,-0.54471505,0.81614244,2.2768705,-1.6785198,-0.47798592,0.93337083,2.4397616,7.5448279,2,0.18181819,5,15,2,11,1,2,0.18181819,8,0,8.2675848,5.2984366,2.7320509,3.2760208,5.236382,2.654561,1.1993587,1.7247449,0,0,0.96505147,7,0,-0.75107545,-0.48947054,0.1359722,1.9711854,-0.80939603,-0.29273134,0.23643562,2.0085835,-0.49465087,-0.21612218,0.32277077,2.1715484,9.090909,4.1326532,2.5,6.3549809,2.7722239,1.6155653,1.6015847,6,1,1,0,0.94099998,-2.0592699,3.4085379,1,1,6,1,1,2,0,2.47,-2.47,1.4069514,-1.4069514,0.31564167,0.25347641,12.254904,25.051062,16.745916,0,10.324173,8.458519,12.949531,4.0280342,0,10.885262,0,0,13.6699,33.931049,0.46504346,0.42154378,0.32098097,0.53495651,0.57845622,0.21397556,68.965179,62.514244,47.600948,79.333168,85.784103,31.732224,0.42857143,0.75,2.47,-2.47,0.38866398,0.21052632,0.30859742,0.55965573,0.39438206,0.69140261,0.44034427,0.29702052,45.764484,82.996017,58.48621,102.53386,65.30233,44.047653,4,1,1,0.38866398,0.21052632,1,0.99589998,0,7.0856161,42.818459,50.935009,5.4488211,28.907207,0,35.286369,0,5.0199933,3.5585201,16.592962,19.399862,76.539108,5.4488211,5.0199933,35.286369,0,17.214357,91.550003,0.68403846,4.4594316,2.5758266,6.5712662,148.29836,161.74992,10.885262,0,0,0,35.645023,78.142365,27.850786,156.097,165,11,50,0.13573253,0,0.0092115011,0,0,0,0,0,0,0,0,0.14494403,0,negative
36,Oc1ccc(cc1)C(OC)=O,,Source Mulliner,21.820345,1,1,0,0,2,0,6,0,19,1,3,11,7,27.955736,1.4713545,0,0,8,0,0,8,0,0,3,0,0,2.3070953,-2.2176795,-0.64125735,0.70453554,2.230947,-2.2526352,-0.53807992,0.80591482,2.3358626,-1.9514842,-0.49986199,0.85431087,2.5151107,11.619656,1,0.090909094,6,19,1,11,2,2,0.18181819,12,0,8.2675848,6.0731111,4.809401,5.5604777,5.236382,3.1114707,2.0713673,2.9663265,0,0,0.76807731,7,0,-0.76571923,-0.41835931,0.083391421,2.0417736,-0.83107531,-0.26386139,0.16445385,2.1569533,-0.48252708,-0.21605732,0.19305076,2.3218639,9.090909,4.1326532,2.5,6.5231295,2.8546913,1.6685418,1.6928656,3,1,1,0,1.539,-1.40466,4.0819883,0,1,6,1,1,1,0,2.132,-2.132,1.089119,-1.089119,0.26953629,0.33038825,27.206198,38.316223,0,0,10.324173,14.708499,0,49.019615,0,0,0,0,13.566921,10.271297,0.7009362,0.44585112,0.14587718,0.2990638,0.55414891,0.1531866,114.54204,72.857834,23.838217,48.870888,90.555092,25.032671,0.42857143,0.75,2.132,-2.132,0.29737335,0.26735461,0.54796386,0.44585112,0.14587718,0.45203614,0.55414891,0.30615896,89.54438,72.857834,23.838217,73.868546,90.555092,50.030331,4,0,1,0.29737335,0.26735461,1,1.1788,25.385227,7.7454643,10.999887,0,27.047791,35.383869,0,70.572739,0,5.2434282,3.9446299,34.862103,25.385227,0,8.4290028,0,70.572739,7.7454643,35.383869,46.529999,0.68403846,4.4594316,2.5117786,6.5841622,163.41292,198.09073,13.566921,0,0,0,109.55946,17.212255,27.133842,152.149,160,13,50,0.39408204,0,0.0050202231,0,0,0,0,0,0,0,0,0.39910227,0,negative
37,Oc1ccc(cc1)CC(N)C,,Source Mulliner,26.410309,1,1,0,0,2,0,6,0,24,2,4,11,9,33.40406,1.3918358,0,0,9,0,0,13,0,1,1,0,0,2.1999989,-2.5781786,-0.61044592,0.67494267,2.5124819,-2.7284324,-0.55368179,0.72349751,2.5089111,-2.3101909,-0.48948437,0.79870933,2.7789326,13.551691,2,0.18181819,6,24,0,11,4,2,0.18181819,18,0,8.2675848,6.618422,5.5938582,6.2675848,5.1815405,3.7174592,3.1605191,4.0268402,1,1,0.67099309,7,0,-0.8390066,-0.38308457,0.086069241,2.2658868,-1.363369,-0.2958563,0.15240264,2.359215,-0.51778704,-0.22344856,0.18710244,2.5327904,9.090909,4.1326532,3.2653062,7.1800485,3.1784728,2.4521625,2.0746899,2,3,1,0,1.404,-1.07653,4.5651412,0,1,6,1,1,2,0,2.266,-2.266,0.97059292,-0.97059292,0.22389746,0.37073457,28.738277,25.520063,17.238026,0,10.324173,0,0,54.167339,24.509808,0,0,0,0,14.418659,0.85854477,0.53223044,0.082431749,0.14145523,0.46776953,0.059023488,150.17351,93.095802,14.418659,24.742832,81.820541,10.324173,0.42857143,0.75,2.266,-2.266,0.19858782,0.43689319,0.74200916,0.37530407,0.082431749,0.25799087,0.62469596,0.17555912,129.78952,65.646812,14.418659,45.12682,109.26953,30.708158,4,0,1,0.19858782,0.43689319,1,1.28187,58.282413,0,3.9819686,0,3.185575,18.868406,0,70.572739,0,38.569443,4.54602,0,25.385227,0,12.410972,32.897186,89.441139,0,33.326015,46.25,0.68403846,4.4594316,2.5872664,6.5690522,174.91635,225.35104,0,0,0,0,125.81754,0,31.30941,151.209,166,11,50,0.061047811,0,0.004125189,0,0,0,0,0,0,0,0,0.065173,0,negative
38,O(C(=O)C)c1cc(ccc1)C,,Source Mulliner,24.111931,1,1,0,0,1,0,6,0,21,0,1,11,8,28.490061,1.3566695,0,0,9,0,0,10,0,0,2,0,0,2.2611735,-2.2879498,-0.49683553,0.41692969,2.2712667,-2.2335649,-0.42288339,0.50093871,2.4134943,-2.0021875,-0.28741163,0.60490108,2.5556602,13.80607,1,0.090909094,6,21,1,11,2,2,0.18181819,14,0,8.2675848,6.6258979,5.809401,6.5604777,5.1815405,3.4337397,2.8213673,3.7876937,0,0,0.70176923,6,0,-0.75599861,-0.39872107,-0.033303034,2.0997303,-0.91091549,-0.29411113,0.083351128,2.2472413,-0.47946307,-0.19797146,0.11843137,2.3821111,9.090909,4.1326532,3.2653062,6.5231295,2.8546913,2.1793199,1.6928656,2,0,1,0,2.174,-2.2123201,4.3909345,0,1,6,1,1,1,0,1.546,-1.546,0.8073718,-0.8073718,0.32698175,0.3442283,44.339993,25.520063,0,0,0,14.708499,0,45.466026,24.509808,0,0,0,16.070677,0,0.81959873,0.50433123,0.094192602,0.18040128,0.49566874,0.086208679,139.83589,86.046509,16.070677,30.779177,84.568558,14.708499,0.5,1,1.546,-1.546,0.42626131,0.36869341,0.81959873,0.39444837,0.094192602,0.18040128,0.60555166,0.086208679,139.83589,67.298836,16.070677,30.779177,103.31623,14.708499,3,0,1,0.42626131,0.36869341,1,1.92032,10.999887,7.7454643,23.862217,0,3.185575,0,0,70.572739,0,71.895454,4.2487998,23.862217,10.999887,0,8.4290028,0,70.572739,7.7454643,66.652031,26.299999,0.68403846,4.4594316,2.4822767,6.5867591,170.61507,213.9977,13.566921,0,0,0,132.71794,17.212255,13.566921,150.177,162,11,50,0.089043297,0,0.015344402,0,0,0,0,0,0,0,0,0.1043877,0,negative
39,S(SC(=S)N(C)C)C(=S)N(C)C,,Source Mulliner,32.361515,1,0,0,1,2,0,0,0,24,0,2,12,6,41.509773,1.729574,0,0,6,0,0,12,0,2,0,0,4,3.5591495,-2.4786091,-0.0027884461,0.039422918,2.3415446,-2.5514088,0.123,0.22332658,2.3629746,-2.1508811,0.1057,0.4729017,2.7372105,21.638483,3,0.27272728,0,23,2,11,4,5,0.45454547,21,0,9.7236147,10.793406,5,5.1547008,5.4472647,6.1855578,0,0,0,0,0.8906731,7,0,-0.84823561,-0.25696081,-0.12057708,2.0009787,-0.95801747,-0.10922984,0.049707048,2.0999455,-0.49966335,-0.054299999,0.22571087,2.4080327,12,5.6122451,5.3254437,15.851,7.6063313,7.3634377,10.047329,2,0,1,0,1.952,-4.8751001,6.2630386,0,1,0,1,0,3,0,2.362,-2.362,0.70806521,-0.70806521,0.16337024,0.40108854,72.487984,0,62.769024,0,0,0,0,92.954758,43.473358,0,0,0,0,0,1,0.5021553,0,0,0.49784473,0,271.68512,136.42812,0,0,135.257,0,0.42857143,0.75,2.362,-2.362,0.24597798,0.27942422,0.34841067,0.39104968,0.23103592,0.65158933,0.60895032,0.42055342,94.65799,106.24238,62.769024,177.02713,165.44273,114.2581,4,1,0,0.24597798,0.27942422,1,2.0608001,0,6.2486277,0,0,0,131.58875,0,0,0,150.74756,6.7756,0,6.2486277,0,0,0,0,0,282.3363,70.660004,0.61674827,4.4594316,2.7192059,6.8317947,271.68512,269.95316,62.769024,0,0,0,179.0712,21.303349,62.769024,240.44,226,13,50,0.42455798,0,0.0025129472,0,0,0,0,0,0,0,0,0.42707095,0,negative
40,OCC=1CCC(CC=1)C(C)=C,,Source Mulliner,29.070688,1,1,0,0,1,0,0,0,27,1,2,11,10,31.162682,1.1541734,0,0,10,0,0,16,0,0,1,0,0,2.2594683,-2.6949129,-0.23876438,0.2841565,2.6443737,-2.5731282,-0.12053455,0.29384422,2.7754261,-2.4281251,-0.11517576,0.42579845,2.9145176,17.491312,2,0.18181819,0,27,2,11,4,2,0.18181819,25,0,8.2675848,7.1374478,6.6902347,7.2675848,5.236382,4.1789832,3.8627553,4.5292754,1,1,0.63166106,7,0,-0.7942369,-0.29693633,-0.030527523,2.4705353,-0.87327176,-0.17081849,-0.024279311,2.593389,-0.51948828,-0.12134805,0.075256944,2.7193162,9.090909,4.1326532,2.5,7.7838163,3.4781153,2.0719132,2.4611828,1,1,1,0,1.075,-2.16822,4.7079091,0,1,7,1,1,3,0,1.8200001,-1.8200001,0.85682225,-0.85682225,0.24489796,0.45602924,42.653858,36.278225,0,0,10.324173,0,0,47.060158,36.764713,0,0,0,0,7.7675405,0.89996213,0.50645888,0.0429505,0.10003786,0.49354115,0.057087358,162.75696,91.592407,7.7675405,18.091713,89.256256,10.324173,0.42857143,0.75,1.8200001,-1.8200001,0.22967033,0.37362638,0.60178715,0.2584525,0.2584525,0.39821282,0.74154747,0.13976032,108.83241,46.740791,46.740791,72.016258,134.10788,25.275465,4,0,1,0.22967033,0.37362638,0,2.2813001,25.385227,0,0,20.926258,4.4107962,6.37115,0,17.643185,56.605217,65.426811,4.7323799,0,25.385227,4.4107962,6.37115,0,74.248398,20.926258,65.426811,20.23,0.68403846,4.4594316,2.5410447,6.5738969,180.84866,241.01057,0,0,0,0,150.73497,0,13.566921,152.237,162,13,50,0.19682832,0,0.006696851,0,0,0,0,0,0,0,0,0.20352517,1,positive
41,C1CCc2c(C1)cccc2,,Source Mulliner,25.601517,1,1,0,0,0,0,6,0,22,0,0,10,10,21.868664,0.99403024,0,0,10,0,0,12,0,0,0,0,0,1.9585141,-2.6511941,-0.52825868,0.59161377,2.5957172,-2.539669,-0.42774591,0.68975365,2.7121665,-2.3877048,-0.40107816,0.72478813,2.8655348,13.118484,0,0,6,23,0,11,2,0,0,17,0,6.8115549,6.1378284,6.1378284,6.8115549,4.9663267,4.0344572,4.0344572,4.9663267,0,0,0.62158841,5,0,-0.78315109,-0.33907416,0.060894776,2.3769855,-0.69566351,-0.22329395,0.14091223,2.5060349,-0.52280009,-0.18326639,0.16072579,2.6468713,6.6942148,2.9387755,1.3827161,5.1486006,2.1862013,1.0007366,1.1255877,0,0,1,0,3.6396,-3.2611201,4.3681445,0,1,11,1,2,1,0,0.88800001,-0.88800001,0.48030657,-0.48030657,0.12916152,0.12801169,34.123089,17.061544,0,0,0,0,0,39.222332,49.019615,0,0,0,0,0,1,0.63289183,0,0,0.36710814,0,139.42657,88.241951,0,0,51.184631,0,0.40000001,0.66666669,0.88800001,-0.88800001,0.16891892,0.16891892,1,0.38326046,0,0,0.61673957,0,139.42657,53.436695,0,0,85.989883,0,3,0,2,0.16891892,0.16891892,1,2.56534,0,0,0,0,6.37115,37.736813,0,70.572739,37.736813,0,4.3084002,0,0,0,6.37115,0,146.04636,0,0,0,0.76016748,4.4594316,2.1166077,6.3344417,139.42657,212.69058,0,0,0,0,130.88504,0,0,132.20599,109,12,50,0.12946166,0,0.0053007537,0,0,0,0,0,0,0,0,0.13476242,0,negative
42,c12c(cccc1)cccc2,,Source Mulliner,22.934343,1,1,0,0,0,0,10,0,18,0,0,10,10,17.839369,0.99107605,0,0,10,0,0,8,0,0,0,0,0,1.973451,-2.2102127,-0.62344694,0.67490977,2.1464629,-1.9932275,-0.51233274,0.78393066,2.3681228,-1.8540707,-0.47606608,0.8313455,2.5125337,8.745656,0,0,11,19,0,11,1,0,0,8,0,6.8115549,5.6188021,5.6188021,6.8115549,4.9663267,3.4047005,3.4047005,4.9663267,0,0,0.63803971,5,0,-0.75145823,-0.38043374,0.081343263,2.1205337,-0.54482317,-0.25029066,0.16647808,2.3278518,-0.40280271,-0.20207374,0.19503319,2.4613335,6.6942148,2.9387755,1.3827161,4.263,1.7635357,0.7897315,0.75179529,0,0,1,0,3.128,-3.2627599,4.3421812,0,1,11,1,2,0,0,1.2,-1.2,0.49655199,-0.49655199,0.12558948,0.12318257,0,34.123089,0,0,0,0,0,4.4170794,98.03923,0,0,0,0,0,1,0.75015932,0,0,0.24984066,0,136.57939,102.45631,0,0,34.123089,0,0.40000001,0.66666669,1.2,-1.2,0.125,0.125,1,0.71781862,0,0,0.28218141,0,136.57939,98.03923,0,0,38.540169,0,3,0,2,0.125,0.125,1,2.8397999,0,0,0,0,0,0,0,146.2914,0,0,4.3948002,0,0,0,0,5.1459289,141.14548,0,0,0,0.76016748,4.4594316,2.1166077,6.3344417,136.57939,200.88718,0,0,0,0,130.88504,0,0,128.174,109,12,50,0.34112066,0,0.0021206902,0,0,0,0,0,0,0,0,0.34324136,0,negative
43,S(O)(=O)(=O)NC1CCCCC1,,Source Mulliner,25.63431,0,0,1,1,3,0,0,0,24,4,7,11,6,41.66872,1.7361968,0,0,6,0,0,13,0,1,3,0,1,2.2438407,-2.7849603,-0.5541122,0.5988695,2.7390928,-2.7904449,-0.54524046,0.61785918,2.8339605,-2.5311759,-0.43208933,0.71432859,3.0001276,21.347691,2,0.18181819,0,24,0,11,5,2,0.18181819,24,0,8.3199911,7.1013393,4.112884,4.112884,5.0782981,5.2652669,2.8164966,2.8164966,0,0,0.85604429,6,0,-0.79226601,-0.36448628,0.083502717,2.4611564,-1.133709,-0.38278335,0.13212167,2.5203531,-0.52668291,-0.18513042,0.18154514,2.6949184,9.090909,3.5999999,3.7869823,10.478306,4.2116666,4.4889054,4.0119209,4,2,1,0,1.025,-0.77951998,4.2326236,0,1,6,1,1,3,0,2.898,-2.898,0.76497483,-0.76497483,0.26344725,0.28682989,50.065208,8.6190128,10.324173,0,15.105593,0,0,17.402626,58.120464,2.5295215,0,10.208881,0,0,0.85314339,0.51203042,0.059224673,0.14685658,0.48796955,0.087631911,147.061,88.26149,10.208881,25.314474,84.113983,15.105593,0.5,1,2.898,-2.898,0.55969632,0.31538993,0.52458632,0.25963628,0.25963628,0.47541371,0.74036372,0.21577744,90.425812,44.754925,44.754925,81.949661,127.62055,37.19474,3,0,1,0.55969632,0.31538993,1,0.14579999,39.335751,48.171688,12.326592,0,0,0,0,0,94.342026,0,4.1147299,48.171688,22.930752,16.404997,3.9819686,0,94.342026,0,8.3446236,66.400002,0.68403846,4.4594316,2.4575036,6.5885177,172.37547,209.38168,0,0,0,8.0752068,85.742027,15.105593,56.099991,179.24001,160,10,52,0.25679865,0,0.0046892618,0,0,0,0,0,0,0,0,0.26148793,0,negative
44,BrC(CC)(CC)C(=O)NC(=O)N,,Source Mulliner,27.84231,1,1,0,0,2,0,0,0,25,2,4,12,6,44.339203,1.7735682,0,1,7,0,0,13,0,2,2,0,0,4.1384554,-2.6081831,-0.45111141,0.33035538,2.6405022,-2.7010601,-0.26304355,0.46270555,2.6871624,-2.3618724,-0.12784009,0.51933616,2.9038641,17.41769,3,0.27272728,0,24,2,11,6,5,0.45454547,22,0,9.776021,8.7720213,4.9142137,5.0689139,5.4585428,4.5502243,2.3713202,2.4099956,0,0,0.95911479,6,0,-0.80106843,-0.40176329,0.00033663129,2.3212473,-1.3709278,-0.28209889,0.083325431,2.36216,-0.51798117,-0.11609788,0.15446912,2.5795484,12,4.8888888,3.515625,11.49625,4.6640315,3.3428869,4.4682393,4,3,1,0,1.539,-2.24912,5.0093937,1,1,0,1,0,3,0,2.6600001,-2.6600001,1.4134282,-1.4134282,0.22642684,0.2488237,42.653858,0,0,25.857038,12.949531,0,17.440542,17.402626,81.120201,0,0,13.566921,13.703812,6.6511192,0.72200936,0.57249695,0.14662844,0.27799064,0.42750305,0.1313622,167.03374,132.44469,33.921852,64.311928,98.90097,30.390074,0.5,1,2.6600001,-2.6600001,0.25939849,0.30075186,0.42167139,0.33519843,0.33519843,0.57832861,0.66480154,0.24313019,97.551842,77.5467,77.5467,133.79381,153.79895,56.247112,3,1,0,0.25939849,0.30075186,1,1.135,50.90794,10.088739,23.862217,0,0,0,0,0,37.736813,136.46834,4.9966102,47.724434,0,18.01075,0,32.897186,37.736813,10.088739,112.60612,72.190002,0.61674827,4.4594316,2.4735358,6.8749599,231.34566,247.20399,27.133842,0,0,23.425066,134.05873,30.390074,50.558907,237.097,201,16,52,0.17725836,0,0.0019746788,0,0.2,0,0,0,0,0,0,0.37923303,0,negative
45,Oc1cc(ccc1C(C)C)C,,Source Mulliner,27.737103,1,1,0,0,1,0,6,0,25,1,2,11,10,29.574156,1.1829662,0,0,10,0,0,14,0,0,1,0,0,2.476083,-2.5361605,-0.23129164,0.36215895,2.490546,-2.374825,-0.16266488,0.35935542,2.6563754,-2.2775128,-0.088365093,0.48657891,2.7580321,15.304898,1,0.090909094,6,25,0,11,4,1,0.090909094,19,0,8.4307213,7.2566147,6.809401,7.4307213,5.1090608,3.9050164,3.6814096,4.5317106,0,0,0.63894224,6,0,-0.78073865,-0.28353971,-0.031294309,2.3158097,-0.76195502,-0.17017563,-0.033116676,2.4869094,-0.51841104,-0.11627357,0.088473216,2.5867448,9.090909,3.5999999,2.2145329,7.1800485,2.7688029,1.6630583,1.8072853,1,1,1,0,3.0739999,-2.6877601,4.6948757,0,1,6,1,1,1,0,1.27,-1.27,0.74127454,-0.74127454,0.29317743,0.48503453,42.653858,21.254677,0,0,10.324173,0,0,35.419662,62.005161,0,0,0,0,7.7675405,0.89916843,0.58627462,0.043291274,0.10083158,0.41372541,0.057540301,161.33336,105.19237,7.7675405,18.091713,74.232712,10.324173,0.5,1,1.27,-1.27,0.35433072,0.41889763,0.89916843,0.2728121,0.043291274,0.10083158,0.72718787,0.057540301,161.33336,48.949333,7.7675405,18.091713,130.47574,10.324173,3,0,1,0.35433072,0.41889763,1,2.8240199,25.385227,0,0,0,6.37115,0,4.4107962,52.929554,0,105.22147,4.6932802,0,25.385227,0,16.025373,0,52.929554,0,99.978043,20.23,0.68403846,4.4594316,2.3280098,6.6127062,179.42508,235.10887,0,0,0,0,150.73497,0,13.566921,150.22099,150,14,52,0.30889043,0,0.0080347415,0,0,0,0,0,0,0,0,0.31692517,0,negative
46,OC(=O)C(NC(=O)C)CCC(=O)N,,Source Mulliner,25.729515,0,0,2,4,4,0,0,0,25,4,8,13,4,43.425369,1.7370148,0,0,7,0,0,12,0,2,4,0,0,3.8288329,-2.5508184,-0.54841387,0.44963038,2.6005261,-2.7264016,-0.54892755,0.3817389,2.5446005,-2.3162236,-0.32827777,0.60385728,2.8289292,15.992484,5,0.41666666,0,24,3,12,5,6,0.5,21,0,10.430721,7.2408724,4.4915638,4.7236147,5.930428,3.7138064,2.0504768,2.2271802,1,1,0.82566291,7,0,-0.82362747,-0.48403311,0.069838546,2.2822454,-1.370407,-0.44076392,0.024810448,2.1957812,-0.51256824,-0.24701762,0.21095507,2.5008664,13,6.4533334,7.1005917,9.4551706,4.5554299,4.8857784,3.3132591,6,4,1,0,-1.53,-0.12856001,4.4974542,0,1,0,1,0,5,0,3.8900001,-3.8900001,1.868547,-1.868547,0.15102008,0.19792543,57.306694,4.2653861,3.1459606,25.857038,36.223236,14.708499,0,8.701313,0,0,0,0,40.700764,14.555551,0.4831804,0.3112832,0.26893371,0.5168196,0.68871683,0.24788588,99.27639,63.957626,55.256313,106.18805,141.50681,50.931732,0.42857143,0.75,3.8900001,-3.8900001,0.16940874,0.20565553,0.34202215,0.26893371,0.26893371,0.65797782,0.73106629,0.38904414,70.273392,55.256313,55.256313,135.19104,150.20813,79.934731,4,0,0,0.16940874,0.20565553,1,-1.1588,50.90794,18.263031,75.568619,25.385227,0,0,0,0,37.736813,33.326015,4.36689,71.586647,0,43.395977,3.9819686,32.897186,37.736813,18.263031,33.326015,109.49,0.5894835,4.5849624,2.7220681,7.0928388,205.46443,227.91747,27.133842,0,0,23.425066,67.724991,40.607563,77.692749,188.183,274,13,54,0.11856169,0,0.0038886743,0,0,0,0,0,0,0,0,0.12245036,0,negative
47,O(CC)c1ccccc1C(=O)N,,Source Mulliner,25.878723,1,1,0,0,2,0,6,0,23,1,3,12,8,35.458851,1.5416893,0,0,9,0,0,11,0,1,2,0,0,2.4571292,-2.3918421,-0.57992035,0.58805954,2.3584352,-2.4671938,-0.49459675,0.69368643,2.4074359,-2.1492696,-0.40787405,0.75671518,2.6102331,14.239277,3,0.25,6,23,1,12,3,3,0.25,16,0,8.9746914,6.9103546,5.5165076,6.2675848,5.7532187,3.7700555,2.784457,3.6902699,0,0,0.72240645,6,0,-0.81731504,-0.39039609,0.041284274,2.1627178,-1.3703703,-0.30663356,0.14729367,2.260148,-0.51359057,-0.20099331,0.16161868,2.4399188,10.083333,4.8888888,2.7777777,7.0966797,3.3177083,1.831356,1.9620595,3,2,1,0,1.1440001,-2.01459,4.7213373,0,1,6,1,1,3,0,2.332,-2.3329999,1.2168243,-1.2168243,0.20709388,0.30060953,12.796158,51.210667,0,17.238026,0,12.949531,0,43.257484,24.509808,0,0,0,13.566921,9.1548758,0.80685157,0.48996854,0.12303102,0.19314845,0.51003146,0.070117436,149.01215,90.48909,22.721796,35.671326,94.194382,12.949531,0.5,1,2.332,-2.3329999,0.23327616,0.34290612,0.63255703,0.38845605,0.12303102,0.367443,0.61154395,0.24441196,116.82283,71.741409,22.721796,67.860649,112.94206,45.138851,3,0,1,0.23327616,0.34290612,1,1.1842,43.897076,5.2587838,0,20.926258,27.047791,0,0,70.572739,0,38.569443,4.6128898,23.862217,10.999887,0,8.4290028,32.897186,70.572739,26.185041,33.326015,52.32,0.65002245,4.5849624,2.4521687,6.8721547,184.68347,228.66904,16.070677,0,0,17.742489,125.36796,12.949531,33.813168,165.192,197,15,54,0.072740875,0,0.016061181,0,0,0,0,0,0,0,0,0.088802055,0,negative
48,O=C(NC(=O)N)C(C(CC)C)CC,,Source Mulliner,31.646275,1,0,0,1,2,0,0,0,31,2,4,13,7,45.992111,1.4836165,0,0,9,0,0,18,0,2,2,0,0,4.0754986,-2.708075,-0.42814201,0.34731647,2.6919639,-2.7152779,-0.27455905,0.34016827,2.7647743,-2.4678457,-0.24142565,0.45784131,2.9336791,21.593725,4,0.33333334,0,30,2,12,7,6,0.5,28,0,10.430721,8.4627609,6.5689139,6.7236147,6.0232744,4.6269922,3.430069,3.4747272,2,2,0.69738889,7,0,-0.80180669,-0.34415755,0.0065102889,2.5119493,-1.3709254,-0.26485381,0.054200001,2.5564654,-0.53311551,-0.18974191,0.10393449,2.7302849,13,6.4533334,4.6875,10.244601,4.974719,3.546268,3.9203088,4,3,1,0,1.337,-2.5694101,5.1936998,0,1,0,1,0,4,0,2.4300001,-2.4300001,1.4713794,-1.4713794,0.21749055,0.23902382,63.980789,0,0,25.857038,12.949531,0,17.440542,8.701313,64.944344,0,0,13.566921,13.703812,6.6511192,0.71767682,0.47221106,0.14891368,0.28232318,0.52778894,0.1334095,163.48349,107.56751,33.921852,64.311928,120.22791,30.390074,0.42857143,0.75,2.4300001,-2.4300001,0.28395063,0.32921812,0.60416692,0.14891368,0.14891368,0.3958331,0.85108632,0.24691942,137.62645,33.921852,33.921852,90.168968,193.87357,56.247112,4,0,0,0.28395063,0.32921812,0.30769232,1.2536,50.90794,10.088739,23.862217,0,8.8215923,0,0,0,37.736813,123.84026,5.09621,47.724434,0,26.832342,0,32.897186,37.736813,10.088739,99.978043,72.190002,0.5894835,4.5849624,2.6380475,7.1068063,227.79541,267.0748,27.133842,0,0,23.425066,124.25941,30.390074,50.558907,186.25499,260,16,54,0.15090357,0,0.0071068839,0,0,0,0,0,0,0,0,0.15801045,0,negative
49,O=C(Nc1ccccc1)N(C)C,,Source Mulliner,26.843515,1,1,0,0,1,0,6,0,24,1,2,12,8,36.490227,1.520426,0,0,9,0,0,12,0,2,1,0,0,2.2203875,-2.468545,-0.55123603,0.61497426,2.3711529,-2.59442,-0.4508765,0.71351552,2.3436353,-2.1675572,-0.42051992,0.74963486,2.6713955,16.716484,2,0.16666667,6,24,1,12,4,3,0.25,17,0,8.9746914,7.2422132,5.8867512,6.6902347,5.6983771,3.7328417,1.9106836,2.8164966,0,0,0.69132549,7,0,-0.84234202,-0.38970396,0.066784486,2.1537592,-1.0109365,-0.23410356,0.1490445,2.2385736,-0.49896839,-0.19087857,0.16854383,2.4477992,10.083333,4.8888888,3.515625,6.7430162,3.1344228,2.1797357,1.7612885,3,1,1,0,1.038,-1.3221999,4.8525848,0,1,6,1,1,1,0,2.527,-2.527,1.1431761,-1.1431761,0.28220302,0.28899223,78.769249,21.326929,0,8.6190128,0,0,17.440542,24.509808,36.764713,0,0,13.566921,0,0.13689101,0.84515625,0.37277788,0.068132728,0.15484376,0.62722212,0.086711034,169.98972,74.978333,13.703812,31.144354,126.15573,17.440542,0.42857143,0.75,2.527,-2.527,0.27305105,0.26117927,0.57122755,0.37277788,0.068132728,0.42877245,0.62722212,0.36063972,114.89332,74.978333,13.703812,86.240746,126.15573,72.536934,4,0,1,0.27305105,0.26117927,1,1.7801,0,25.965021,0,0,0,65.794373,0,88.215919,0,26.618963,4.9147701,23.862217,3.1243138,0,0,20.767498,88.215919,4.8299561,65.794373,32.34,0.65002245,4.5849624,2.6459539,6.8380055,201.13406,237.52632,13.566921,0,0,5.6825762,153.54094,17.440542,19.249496,164.20799,212,13,54,0.047471233,0,0.015066384,0,0,0,0,0,0,0,0,0.062537618,0,negative
50,O(C)c1cc(ccc1O)CC=C,,Source Mulliner,27.205517,1,1,0,0,2,0,6,0,24,1,3,12,10,31.800268,1.3250113,0,0,10,0,0,12,0,0,2,0,0,2.3629498,-2.347357,-0.66811198,0.66304916,2.3050158,-2.2656088,-0.57955158,0.75816625,2.465745,-2.0529282,-0.48084894,0.84289622,2.605382,15.034484,3,0.25,6,24,1,12,3,3,0.25,17,0,8.9746914,7.0790763,6.2236147,7.2675848,5.7743869,3.7440631,2.9080839,4.0816817,0,0,0.68455821,7,0,-0.78266943,-0.42134088,0.060798515,2.1943357,-0.88687927,-0.29095149,0.14751628,2.3640568,-0.48374134,-0.21811593,0.19314586,2.4786985,10.083333,4.8888888,2.7777777,7.550344,3.5537989,1.9723505,2.2360337,2,1,1,0,2.5109999,-2.54492,4.8739901,0,1,7,1,1,3,0,2.076,-2.0769999,1.0529245,-1.0529245,0.20649311,0.33931082,33.528431,38.388474,16.917038,0,10.324173,0,0,35.419662,24.509808,22.301268,0,0,0,10.271297,0.89254171,0.48263571,0.053591195,0.10745828,0.51736426,0.053867079,171.06468,92.502029,10.271297,20.595469,99.158112,10.324173,0.42857143,0.75,2.076,-2.0769999,0.216763,0.25613865,0.53641582,0.43723601,0.2338904,0.46358418,0.56276399,0.22969377,102.80954,83.80072,44.827469,88.850609,107.85943,44.023144,4,0,1,0.216763,0.25613865,0.083333336,2.1292701,36.385113,0,0,0,3.185575,54.252274,0,70.572739,0,42.58765,4.8559799,0,36.385113,0,13.672431,0,89.441139,0,67.484665,29.459999,0.65002245,4.5849624,2.5908866,6.849225,191.66014,239.86856,2.503756,0,0,0,163.23492,0,16.070677,164.20399,204,15,54,0.3144933,0,0.014335418,0,0,0,0,0,0,0,0,0.32882872,0,negative
51,Clc1cc(OC)c(Cl)cc1OC,,Source Mulliner,25.378344,0,0,1,1,2,0,6,0,20,0,2,12,10,34.43856,1.7219281,0,0,8,2,0,8,0,0,2,0,0,2.5256176,-2.2646546,-0.60615194,0.45990622,2.2384305,-2.2563808,-0.32611972,0.70420986,2.4495013,-1.9830122,-0.23061126,0.76930732,2.5376666,13.417656,2,0.16666667,6,20,0,12,2,2,0.16666667,14,0,9.1378279,8.2389841,5.1547008,5.7236147,5.6850705,4.013339,1.6547005,2.2996597,0,0,0.89649004,7,0,-0.78673232,-0.41330972,-0.092858106,2.0628242,-0.88696492,-0.17935993,0.25808218,2.2874913,-0.48405814,-0.093740523,0.23881577,2.3650072,10.083333,4.296875,2.25,10.439736,4.4636922,2.3434997,3.8833141,2,0,1,0,3.072,-2.9542201,4.9900446,0,1,6,1,1,2,0,1.378,-1.38,0.87320334,-0.87320334,0.1094934,0.39671409,49.995316,60.07962,0,0,0,0,0,24.509808,59.163895,0,0,0,0,5.0075121,0.97480577,0.44618097,0.02519425,0.02519425,0.553819,0,193.74864,88.681213,5.0075121,5.0075121,110.07494,0,0.42857143,0.75,1.378,-1.38,0.20319304,0.26304349,0.72326475,0.44618097,0.02519425,0.27673522,0.553819,0.25154096,143.75333,88.681213,5.0075121,55.002827,110.07494,49.995316,4,0,1,0.20319304,0.26304349,1,3.0106001,21.999775,0,0,0,0,70.767738,7.0012131,35.286369,0,88.784142,4.9566002,0,21.999775,0,17.48807,0,35.286369,0,149.06502,18.459999,0.65002245,4.5849624,2.4529436,6.8705773,198.75615,230.96295,5.0075121,0,0,0,188.05428,0,5.0075121,207.056,192,17,56,0.37211046,0,0.0052845008,0,0,0,0,0,0,0,0,0.37739494,0,negative
52,O1C(OC)C(O)C(O)C(O)C1O,,Source Mulliner,23.373516,0,0,2,2,6,0,0,0,24,4,10,12,4,36,1.5,0,0,6,0,0,12,0,0,6,0,0,2.634409,-2.6805604,-0.57190484,0.67017078,2.7653365,-2.8856404,-0.70228148,0.49694294,2.544976,-2.491878,-0.46535712,0.73339045,2.9329605,16.950483,1,0.083333336,0,24,0,12,4,1,0.083333336,24,0,9.3009653,6.4921021,3.8867514,3.8867514,5.5745859,3.4814839,1.3333334,1.3333334,5,5,0.89192009,6,0,-0.78707063,-0.4308731,0.14825453,2.4235837,-0.95293444,-0.54852724,-0.0099041807,2.2640183,-0.52380639,-0.25480139,0.17660661,2.5942836,10.083333,3.8062284,1.8595041,10.083333,3.8062284,1.8595041,3.1982892,6,4,1,0,-2.243,1.02404,3.6575034,0,1,6,1,1,3,0,3.8399999,-3.8399999,2.1888225,-2.1888225,0.097112484,0.17649393,24.997658,34.123089,14.714787,22.309816,41.296692,0,0,0,0,0,0,0,0,36.077675,0.55408889,0.20791686,0.20791686,0.44591108,0.79208314,0.23799422,96.145348,36.077675,36.077675,77.374367,137.44205,41.296692,0.33333334,0.5,3.8399999,-3.8399999,0.14583333,0.17708333,0.19665252,0.20791686,0.20791686,0.80334747,0.79208314,0.59543061,34.123089,36.077675,36.077675,139.39662,137.44205,103.31895,4,1,1,0.14583333,0.17708333,1,-2.6098001,101.54091,0,58.458729,0,0,35.383869,0,0,0,0,3.59092,21.999775,101.54091,0,36.458954,0,0,0,35.383869,99.379997,0.65002245,4.5849624,2.2891481,6.8929548,173.51971,201.98669,5.0075121,0,0,0,61.033989,29.416998,59.275196,180.15599,182,19,58,0.13367763,0,0.0035048169,0,0,0,0,0,0,0,0,0.13718244,0,negative
53,O(CC(O)CO)c1ccccc1C,,Source Mulliner,29.341103,1,0,0,1,3,0,6,0,27,2,5,13,10,37.104824,1.3742528,0,0,10,0,0,14,0,0,3,0,0,2.1995308,-2.5126059,-0.56091356,0.61531138,2.5357594,-2.6793509,-0.53737098,0.62372482,2.4523218,-2.2954495,-0.41912341,0.74928373,2.7385793,17.220898,4,0.30769232,6,27,0,13,5,4,0.30769232,21,0,9.681798,7.6036406,6.3009648,6.9746914,6.236382,4.2110729,3.1438468,4.0436769,1,1,0.71657246,8,0,-0.79186314,-0.36885798,0.080353774,2.2697322,-0.94893855,-0.37489429,0.045043927,2.3514628,-0.52304512,-0.20881943,0.16366199,2.5219276,11.076923,5.671875,3.7037036,9.1026993,4.5777774,2.9438095,3.205395,3,2,1,0,0.89099997,-1.19065,5.0729823,0,1,6,1,1,4,0,2.4660001,-2.467,1.3876362,-1.3876362,0.1513187,0.28277391,12.796158,76.74958,4.9049287,0,20.648346,0,0,33.211121,36.764713,0,0,0,0,18.038837,0.80952942,0.43332714,0.088811532,0.19047059,0.56667286,0.10165906,164.4265,88.014671,18.038837,38.687183,115.09901,20.648346,0.5,1,2.4660001,-2.467,0.16220601,0.27563843,0.63815981,0.34102574,0.088811532,0.36184022,0.65897429,0.27302867,129.61899,69.266991,18.038837,73.494698,133.84669,55.45586,4,0,1,0.16220601,0.27563843,1,0.72702003,61.77034,0,6.4686494,41.852516,3.185575,0,0,70.572739,0,38.569443,4.9766598,0,61.77034,0,14.897653,0,70.572739,41.852516,33.326015,49.689999,0.6193822,4.7004399,2.7905734,7.0666709,203.11368,254.29248,2.503756,0,0,0,155.88495,0,29.637598,182.21899,272,15,58,0.23720962,0,0.10453298,0,0,0,0,0,0,0,0,0.3417426,0,negative
54,O(C)c1ccccc1CC(NC)C,,Source Mulliner,32.597481,1,0,0,1,2,0,6,0,30,1,3,13,11,39.666103,1.3222034,0,0,11,0,0,17,0,1,1,0,0,2.372889,-2.6198685,-0.5080806,0.56441754,2.5445659,-2.7355561,-0.4496263,0.62147355,2.5396848,-2.3460007,-0.38827258,0.68132401,2.8135569,21.160519,4,0.30769232,6,30,0,13,5,4,0.30769232,24,0,9.681798,8.5021067,7.5938582,8.2675848,6.2743869,4.5675497,3.1665022,4.0436769,1,1,0.64491361,7,0,-0.85211849,-0.34388936,0.029876944,2.3932469,-1.1529155,-0.26319659,0.13479047,2.4745166,-0.51911914,-0.19259652,0.14692949,2.6555161,11.076923,5.671875,3.3240998,9.1026993,4.5777774,2.6420894,3.205395,2,1,1,0,2.191,-1.56444,5.5613875,0,1,6,1,1,4,0,2.006,-2.007,0.96291286,-0.96291286,0.12658803,0.36103046,66.532089,38.316223,8.6190128,0,0,0,0,65.151123,36.764713,0,0,0,0,2.6406472,0.98788828,0.47956452,0.012111737,0.012111737,0.52043551,0,215.38316,104.55648,2.6406472,2.6406472,113.46732,0,0.42857143,0.75,2.006,-2.007,0.17946161,0.44843048,0.7126829,0.24707761,0.012111737,0.2873171,0.75292242,0.27520534,155.38184,53.868801,2.6406472,62.641968,164.155,60.00132,4,0,1,0.17946161,0.44843048,1,1.84557,29.010639,0,3.9819686,0,3.185575,87.14946,0,70.572739,0,38.569443,5.5219698,0,10.999887,18.01075,12.410972,0,89.441139,0,101.60707,21.26,0.6193822,4.7004399,2.6454449,7.0950952,218.0238,277.96436,2.503756,0,0,0,195.37543,0,8.1863317,179.263,256,16,58,0.11566725,0,0.060199574,0,0,0,0,0,0,0,0,0.17586681,0,negative
55,Oc1ccc(cc1)C(OCCC)=O,,Source Mulliner,28.007517,1,1,0,0,2,0,6,0,25,1,3,13,9,35.102688,1.4041075,0,0,10,0,0,12,0,0,3,0,0,2.2117229,-2.4918132,-0.64125735,0.70453554,2.4684696,-2.4555948,-0.53807992,0.80529219,2.5380719,-2.261693,-0.49986199,0.85431087,2.6993117,15.992484,3,0.23076923,6,25,1,13,4,4,0.30769232,18,0,9.681798,7.4873247,6.2236147,6.9746914,6.236382,4.1990042,3.2784741,4.1734333,0,0,0.7297172,9,0,-0.77336669,-0.37958723,0.083391428,2.1759851,-0.83159995,-0.26386139,0.16445385,2.2694297,-0.52350843,-0.21605732,0.19305076,2.4347064,11.076923,5.671875,3.7037036,8.4107523,4.197648,2.6816823,2.7157981,3,1,1,0,2.494,-1.93364,5.0207329,0,1,6,1,1,3,0,2.132,-2.132,1.1806802,-1.1806802,0.24884912,0.30476677,23.535469,49.002129,0,0,10.324173,14.708499,0,57.720928,18.747677,0,0,0,13.566921,10.271297,0.75302404,0.50691479,0.12046982,0.24697597,0.49308521,0.12650616,149.00621,100.30682,23.838217,48.870888,97.570267,25.032671,0.44444445,0.80000001,2.132,-2.132,0.29737335,0.26735461,0.67746556,0.36819741,0.12046982,0.32253447,0.63180262,0.20206465,134.05492,72.857834,23.838217,63.822182,125.01926,39.983967,5,0,1,0.29737335,0.26735461,1,1.959,25.385227,7.7454643,10.999887,20.926258,27.047791,0,0,70.572739,18.868406,38.569443,4.8680301,34.862103,25.385227,0,8.4290028,0,89.441139,28.671722,33.326015,46.529999,0.6193822,4.7004399,2.8630478,7.0560112,197.87709,246.94908,13.566921,0,0,0,141.17645,17.212255,27.133842,180.203,274,15,58,0.32225564,0,0.016481802,0,0,0,0,0,0,0,0,0.33873746,0,negative
56,Clc1ccccc1CC(N)(C)C,,Source Mulliner,30.215101,1,1,0,0,1,0,6,0,26,1,2,12,11,35.689182,1.3726609,0,0,10,1,0,14,0,1,0,0,0,2.4153666,-2.6605625,-0.34853989,0.42721376,2.6011894,-2.7852852,-0.26104191,0.54263544,2.5994661,-2.3947957,-0.21454878,0.58373898,2.8654974,15.064898,2,0.16666667,6,26,0,12,4,2,0.16666667,20,0,9.1902342,8.2277517,6.5165076,7.1902347,5.4889817,4.390079,3.534457,4.4116316,0,0,0.71412146,6,0,-0.83848703,-0.30532581,0.020574279,2.3777897,-1.3633628,-0.21704063,0.11199379,2.4635782,-0.52099407,-0.12571998,0.13075241,2.6437967,10.083333,3.8062284,3.515625,9.2413359,3.4584944,3.1728888,2.6634259,1,2,1,0,2.7090001,-2.49998,5.3099613,0,1,6,1,1,2,0,1.911,-1.911,0.75999045,-0.75999045,0.15620974,0.42737734,38.642834,17.061544,17.238026,0,0,0,0,60.66011,66.346657,0,0,0,0,6.6511192,0.96780682,0.64693952,0.032193176,0.032193176,0.35306051,0,199.94917,133.65788,6.6511192,6.6511192,72.942406,0,0.5,1,1.911,-1.911,0.18838304,0.51805335,0.88437021,0.4233354,0.032193176,0.11562978,0.57666457,0.083436601,182.71115,87.46122,6.6511192,23.889145,119.13908,17.238026,3,0,1,0.18838304,0.51805335,0,2.6197701,32.897186,0,0,0,3.185575,18.868406,3.5006065,70.572739,0,105.80067,5.3422399,0,0,0,6.6861815,32.897186,89.441139,0,105.80067,26.02,0.65002245,4.5849624,2.4589388,6.8634768,206.6003,257.21393,0,0,0,0,174.1696,0,17.742489,183.68199,197,13,58,0.12811793,0,0.024199937,0,0,0,0,0,0,0,0,0.15231787,0,negative
57,O1CC(O)C(O)C(O)C1(O)CO,,Source Mulliner,23.373516,0,0,2,3,6,0,0,0,24,5,11,12,5,36,1.5,0,0,6,0,0,12,0,0,6,0,0,2.7058375,-2.7049148,-0.69991457,0.75014597,2.7862988,-2.913547,-0.87170041,0.53266305,2.5637293,-2.512068,-0.5673219,0.83382428,2.9596844,15.034484,1,0.083333336,0,24,0,12,5,1,0.083333336,24,0,9.3533716,6.2905807,3.6462643,3.6462643,5.5098543,3.524374,1.7171435,1.7171435,4,4,0.9014672,6,0,-0.78648663,-0.4521127,0.20246537,2.470438,-0.95668256,-0.62182176,-0.0084904721,2.2997258,-0.52526808,-0.28712612,0.23319519,2.6436007,10.083333,3.3950617,1.7013233,10.083333,3.3950617,1.7013233,2.8527949,6,5,1,0,-2.45,1.07472,3.6181557,0,1,6,1,1,3,0,3.96,-3.96,2.2495093,-2.2495093,0.097864993,0.17320196,0,44.808994,29.666079,0,52.729408,0,0,0,0,0,0,0,0,41.341457,0.4418681,0.24528302,0.24528302,0.55813187,0.75471699,0.31284887,74.475075,41.341457,41.341457,94.070862,127.20448,52.729408,0.5,1,3.96,-3.96,0.14141414,0.17171717,0.17714874,0.24528302,0.24528302,0.82285124,0.75471699,0.57756823,29.857702,41.341457,41.341457,138.68823,127.20448,97.346779,3,1,1,0.14141414,0.17171717,1,-3.2198,126.92613,0,30.405836,41.852516,0,0,0,0,0,0,3.6008,10.999887,126.92613,0,19.405949,0,0,41.852516,0,110.38,0.65002245,4.5849624,2.2478712,6.8968229,168.54594,199.84752,2.503756,0,0,0,69.492508,1.1085443,70.338364,180.15599,178,20,60,0.1378298,0,0.0019929446,0,0,0,0,0,0,0,0,0.13982274,0,negative
58,O1C(CN=C1N)c1ccccc1,,Source Mulliner,25.50993,1,1,0,0,1,0,6,0,22,1,2,12,8,34.358891,1.5617677,0,0,9,0,0,10,0,2,1,0,0,1.8450356,-2.3846912,-0.58873534,0.69769597,2.5085948,-2.4612637,-0.53807992,0.73342299,2.5418086,-2.1475689,-0.42695925,0.85431087,2.7545295,13.50807,1,0.07692308,6,23,1,13,2,1,0.07692308,16,0,8.3889055,6.6040206,5.1712084,5.9746914,5.8601732,3.8759432,2.6076071,3.5580783,1,1,0.7271682,7,0,-0.81871408,-0.38714921,0.079475351,2.2444482,-1.3703995,-0.26386139,0.16152057,2.3297508,-0.50181276,-0.21073651,0.19305076,2.5176604,8.5917158,3.8062284,2.0408163,6.046875,2.5829909,1.3454862,1.3015853,3,2,1,0,1.451,-1.95743,4.6627221,0,1,11,1,2,1,0,2.8699999,-2.8699999,1.2254137,-1.2254137,0.19197756,0.2969909,0,47.315414,4.9049287,17.238026,17.440542,0,0,2.2085397,61.274521,0,0,5.6825762,0,9.1548758,0.80463558,0.47403938,0.089804523,0.1953644,0.52596062,0.10555988,132.94142,78.320511,14.837452,32.277992,86.898911,17.440542,0.42857143,0.75,2.8699999,-2.8699999,0.22648084,0.29616725,0.59076679,0.47403938,0.089804523,0.40923321,0.52596062,0.31942868,97.606148,78.320511,14.837452,67.613274,86.898911,52.775822,4,0,2,0.22648084,0.29616725,1,1.1681,32.897186,4.3857732,10.999887,18.439579,3.185575,16.78553,0,88.215919,6.4686494,0,4.6868401,10.999887,16.78553,0,9.6542244,32.897186,88.215919,22.825352,0,47.610001,0.68129086,4.7004399,2.5456429,6.8434668,165.21942,223.04605,5.6825762,0,0,17.742489,110.00904,19.944298,23.425066,162.192,197,13,60,0.10222984,0,0.010670229,0,0,0,0,0,0,0,0,0.11290007,0,negative
59,O(C(COC(=O)C)COC(=O)C)C(=O)C,,Source Mulliner,29.987103,1,0,0,1,3,0,0,0,29,0,3,15,6,43.539379,1.5013579,0,0,9,0,0,14,0,0,6,0,0,3.8478408,-2.5154035,-0.23169124,0.059266716,2.5797958,-2.6705403,-0.090852737,0.123,2.4262562,-2.3097341,0.047294103,0.1057,2.7766104,23.926897,5,0.35714287,0,28,3,14,4,8,0.5714286,25,0,11.844935,8.9410534,6.4915638,6.7236147,6.9135914,4.3542938,2.3164966,2.5485475,0,0,0.81032962,8,0,-0.74646509,-0.40816948,-0.10073329,2.2724054,-0.91437173,-0.27908739,-0.037,2.1874278,-0.51518989,-0.13355391,-0.054299999,2.471065,15,8.1868515,10.285714,12.345413,6.6365781,8.2349539,5.4620862,6,0,1,0,-0.40052,-0.83713001,5.1664166,0,1,0,1,0,5,0,3,-3,1.728706,-1.728706,0.15007487,0.1808981,94.631508,51.229515,4.9049287,0,0,44.125496,0,0,0,0,0,0,40.700764,7.5112681,0.6201719,0.19831897,0.19831897,0.3798281,0.80168104,0.18150912,150.76595,48.212032,48.212032,92.337532,194.89145,44.125496,0.5,1,3,-3,0.21966666,0.19,0.4769921,0.19831897,0.19831897,0.52300793,0.80168104,0.32468894,115.95844,48.212032,48.212032,127.14504,194.89145,78.933014,4,0,0,0.21966666,0.19,1,0.044300001,0,23.236393,111.05496,41.852516,0,0,0,0,0,99.978043,4.882,104.58631,0,0,6.4686494,0,0,65.088913,99.978043,78.900002,0.54200274,4.8073549,2.9254699,7.5114875,243.10349,269.27933,40.700764,0,0,0,140.80081,51.636765,40.700764,218.205,424,14,62,0.16688758,0,0.0061814385,0,0,0,0,0,0,0,0,0.17306902,0,negative
60,IC1=CN(C=C(I)C1=O)CC(O)=O,,Source Mulliner,29.859964,0,0,1,1,3,0,0,0,18,2,5,13,7,37.042637,2.0579243,0,0,7,0,0,5,2,1,3,0,0,2.4601181,-2.3968394,-0.58011544,0.55391407,2.4046984,-2.5087557,-0.39721078,0.81388414,2.3713379,-2.1114554,-0.20180975,1.2310636,2.7328117,16.542034,2,0.15384616,0,18,4,13,2,2,0.15384616,14,0,10.008072,10.643657,3.8618073,4.4307213,6.0029078,5.4308472,1.4309037,1.8914115,0,0,1.599785,7,0,-0.80110222,-0.46064427,0.076922454,2.0876842,-0.9400602,-0.36110935,0.33037469,2.1342089,-0.47548246,-0.14692056,0.53564972,2.4796174,11.076923,4.4814816,3,13.463426,5.5385833,3.7597172,5.7360234,4,1,1,0,2.007,-4.2572398,6.4619493,0,1,6,1,1,2,0,2.638,-2.6389999,1.2027222,-1.2027222,0.22822818,0.27461398,33.491833,36.334057,0,0,18.782692,14.708499,0,93.980026,0,0,0,0,27.133842,7.7675405,0.70545644,0.55504847,0.1503084,0.29454356,0.44495156,0.14423518,163.80591,128.88141,34.901382,68.39257,103.31708,33.491192,0.42857143,0.75,2.638,-2.6389999,0.24981046,0.24630542,0.64864159,0.6992864,0.1503084,0.35135844,0.30071363,0.20105004,150.61359,162.37325,34.901382,81.5849,69.825249,46.683517,4,0,1,0.24981046,0.24630542,1,1.5085,0,16.557388,47.724434,43.824806,0,3.3192859,0,34.428715,0,113.56402,6.3554802,47.724434,3.1243138,25.385227,3.3192859,0,34.428715,31.872654,113.56402,57.610001,0.6193822,4.7004399,2.6134992,7.0929804,232.19849,253.11464,13.566921,0,0,0,160.95874,23.167019,40.700764,404.92899,248,17,62,0.087794006,0,0.0035014499,0,0,0,0,0,0,0,0,0.091295458,0,negative
61,OC1(CCC(CC1)C(O)(C)C)C,,Source Mulliner,32.53986,1,1,0,0,2,0,0,0,32,2,4,12,10,38.342155,1.1981924,0,0,10,0,0,20,0,0,2,0,0,2.468864,-2.8463523,0.025720779,0.089648299,2.8185356,-2.805943,-0.085128017,0.123,2.8798087,-2.6053495,0.1057,0.16425551,3.0581977,21.86414,1,0.083333336,0,32,0,12,4,1,0.083333336,32,0,9.405777,8.3002043,7.4057775,7.4057775,5.3122783,4.7594919,4.3122783,4.3122783,0,0,0.65918154,6,0,-0.80918652,-0.16279565,-0.13071702,2.7255137,-0.88556385,-0.26444387,-0.037,2.7884588,-0.53492814,-0.05879413,-0.042388562,2.935199,10.083333,3.0470915,2.7777777,10.083333,3.0470915,2.7777777,2.5604031,2,2,1,0,2.0020001,-1.19934,4.8446016,0,1,6,1,1,3,0,1.36,-1.36,1.036309,-1.036309,0.20278384,0.37522227,76.776947,0,0,0,20.648346,0,0,91.048286,0,0,0,0,0,15.535081,0.8226378,0.52244532,0.076149121,0.1773622,0.47755471,0.10121308,167.82524,106.58337,15.535081,36.183426,97.425293,20.648346,0.5,1,1.36,-1.36,0.29411766,0.5,0.8226378,0.076149121,0.076149121,0.1773622,0.92385089,0.10121308,167.82524,15.535081,15.535081,36.183426,188.47357,20.648346,3,0,1,0.29411766,0.5,0,1.6985,50.770454,0,0,0,4.4107962,0,0,0,75.473625,99.978043,4.88796,0,50.770454,4.4107962,0,0,75.473625,0,99.978043,40.459999,0.65002245,4.5849624,2.4386022,6.8535552,204.00867,261.33621,0,0,0,0,153.66786,0,27.133842,172.26799,192,15,62,0.28343308,0,0.0032061206,0,0,0,0,0,0,0,0,0.28663921,0,negative
62,Clc1ccc(Cl)c(OC)c1C(O)=O,,Source Mulliner,24.846758,1,1,0,0,3,0,6,0,19,2,5,13,9,34.445961,1.8129452,0,0,8,2,0,6,0,0,3,0,0,2.7470434,-2.2358477,-0.63171285,0.61728013,2.2565911,-2.2539794,-0.38523564,0.78678787,2.4052613,-1.961444,-0.32005107,0.82099056,2.5498962,10.273242,2,0.15384616,6,19,1,13,2,2,0.15384616,12,0,10.008072,8.1861973,4.6547008,5.3009648,6.0745859,4.0846806,1.9106836,2.6498299,0,0,0.96102822,5,0,-0.78099573,-0.45891815,0.045993395,2.0837526,-0.8877182,-0.27726656,0.29361963,2.249656,-0.48348272,-0.16334926,0.3008059,2.3828712,11.076923,4.4814816,2.2684309,10.629155,4.2845278,2.1620057,3.5031466,3,1,1,0,2.717,-2.87324,5.0241718,0,1,6,1,1,2,0,2.2360001,-2.237,1.1763533,-1.1763533,0.25095642,0.2938154,24.997658,32.574963,8.458519,0,10.324173,14.708499,0,24.509808,59.163895,0,0,0,13.566921,10.271297,0.75389296,0.54141521,0.12004597,0.24610706,0.45858479,0.12606108,149.70483,107.51192,23.838217,48.870888,91.063812,25.032671,0.40000001,0.66666669,2.2360001,-2.237,0.28354204,0.29056773,0.62800819,0.54141521,0.12004597,0.37199181,0.45858479,0.25194585,124.70718,107.51192,23.838217,73.868546,91.063812,50.030331,3,0,1,0.28354204,0.29056773,1,2.7002001,10.999887,7.7454643,0,25.385227,27.047791,35.383869,7.0012131,35.286369,0,83.540718,4.9973302,23.862217,10.999887,25.385227,15.430216,0,35.286369,7.7454643,113.68115,46.529999,0.6193822,4.7004399,2.2701342,7.1406016,198.57573,230.00261,2.503756,0,0,0,146.14586,14.708499,29.637598,221.039,226,20,62,0.40950283,0,0.017692711,0,0,0,0,0,0,0,0,0.42719555,0,negative
63,Ic1ccccc1C(=O)NCC(O)=O,,Source Mulliner,30.030344,0,0,1,1,3,0,6,0,22,3,6,14,8,40.823284,1.8556038,0,0,9,0,0,8,1,1,3,0,0,2.3231206,-2.3334568,-0.61789495,0.64440536,2.3652058,-2.6094928,-0.47627592,0.6989677,2.2885375,-2.0580795,-0.41023597,0.78727818,2.6441224,14.911656,3,0.21428572,6,22,2,14,3,4,0.2857143,14,0,10.552042,9.3156805,5.0165076,5.8449349,6.6090608,4.9340434,2.4309037,3.3914115,0,0,1.1648823,8,0,-0.81252408,-0.43422663,0.097430073,2.1275058,-1.1615484,-0.43810681,0.17118999,2.1713972,-0.4709754,-0.22396874,0.2364004,2.4678962,12.071428,5.7777777,3.96,10.78436,5.113677,3.4798133,3.9391241,4,2,1,0,1.898,-2.5183699,6.1347356,0,1,6,1,1,3,0,3.201,-3.201,1.4644864,-1.4644864,0.19051193,0.23402487,3.0400939,27.800856,13.192325,8.6190128,10.324173,27.65803,0,71.499825,24.509808,0,0,0,27.133842,7.9044313,0.67060769,0.5911516,0.15805618,0.32939231,0.4088484,0.17133613,148.66191,131.0479,35.038273,73.020477,90.634491,37.982204,0.5,1,3.201,-3.201,0.20587316,0.22805373,0.57221764,0.5911516,0.15805618,0.42778236,0.4088484,0.26972616,126.85058,131.0479,35.038273,94.83181,90.634491,59.793541,4,0,1,0.20587316,0.22805373,1,1.1056,18.01075,13.004248,25.52186,43.824806,27.047791,0,0,70.572739,0,56.782009,5.9127998,47.724434,0,45.055618,3.185575,0,70.572739,31.443827,56.782009,66.400002,0.59167278,4.8073549,2.8280509,7.2945185,221.68239,261.88998,13.566921,0,0,5.6825762,135.77213,27.65803,46.383339,305.07098,325,17,64,0.12735473,0,0.014405112,0,0,0,0,0,0,0,0,0.14175984,0,negative
64,O(C(=O)c1ccc(N)cc1)CC(C)C,,Source Mulliner,32.065895,1,1,0,0,1,0,6,0,29,1,2,14,10,42.224342,1.4560118,0,0,11,0,0,15,0,1,2,0,0,2.2177737,-2.5920064,-0.50184405,0.49154827,2.5611095,-2.5611019,-0.34325108,0.58006656,2.6163859,-2.3578153,-0.31478333,0.60421222,2.7952089,18.612104,3,0.21428572,6,29,1,14,4,4,0.2857143,22,0,10.552042,8.4877052,7.0938582,7.8449349,6.5922241,4.6199145,3.634316,4.5292754,0,0,0.6963132,9,0,-0.81296813,-0.37139872,0.042693961,2.2848165,-1.334278,-0.2378118,0.12710916,2.3569715,-0.52988094,-0.18496509,0.1290894,2.5395324,12.071428,5.7777777,4.3878117,8.9811068,4.1909242,3.1211479,2.6885097,3,2,1,0,2.4879999,-2.21824,5.6218333,1,1,6,1,1,3,0,2.5,-2.5,1.1979703,-1.1979703,0.24526373,0.25975147,38.765793,40.54361,17.238026,0,0,14.708499,0,49.019615,37.495354,0,0,0,13.566921,9.1548758,0.83024246,0.49542126,0.10305011,0.16975753,0.50457877,0.066707425,183.06239,109.23677,22.721796,37.430294,111.25593,14.708499,0.44444445,0.80000001,2.5,-2.5,0.2536,0.36000001,0.68425435,0.32536867,0.10305011,0.31574568,0.67463136,0.21269557,150.87308,71.741409,22.721796,69.619614,148.75128,46.89782,5,0,1,0.2536,0.36000001,1,2.0816,32.897186,7.7454643,10.999887,20.926258,31.458588,0,0,70.572739,0,69.408775,5.5974898,34.862103,0,4.4107962,3.185575,2.7567475,103.46992,28.671722,66.652031,52.32,0.59167278,4.8073549,2.9448397,7.2743459,220.49269,277.5274,13.566921,0,0,17.742489,155.22598,17.212255,31.30941,193.246,339,16,64,0.15304343,0,0.023701228,0,0,0,0,0,0,0,0,0.17674467,0,negative
65,O(C)c1cc(C(C)(C)C)c(O)cc1,,Source Mulliner,31.632689,1,1,0,0,2,0,6,0,29,1,3,13,11,36.827702,1.2699207,0,0,11,0,0,16,0,0,2,0,0,2.6281312,-2.6278701,-0.335944,0.32636079,2.5835297,-2.5328062,-0.27793926,0.40058565,2.6918645,-2.3697026,-0.17021498,0.50490665,2.8479235,19.407312,1,0.07692308,6,29,0,13,4,2,0.15384616,23,0,10.060478,8.587513,7.7320509,8.3533716,5.9477072,4.3240132,3.4880338,4.2550015,0,0,0.66708869,6,0,-0.79319048,-0.31999585,-0.075318679,2.4423168,-0.88682425,-0.23179418,0.0010911267,2.5913582,-0.5220148,-0.14584509,0.065059282,2.7020147,11.076923,4.0221605,2.7210884,9.1026993,3.2462909,2.1627986,2.273078,2,1,1,0,3.0880001,-2.7794399,5.3117752,0,1,6,1,1,2,0,1.488,-1.489,0.97936976,-0.97936976,0.22190289,0.36711472,63.386131,42.509354,0,0,10.324173,0,0,38.973251,56.243034,0,0,0,0,10.271297,0.90710509,0.47579673,0.046328194,0.092894889,0.52420324,0.046566691,201.11177,105.48758,10.271297,20.595469,116.21966,10.324173,0.5,1,1.488,-1.489,0.30241936,0.35728678,0.79435438,0.2221152,0.046328194,0.20564564,0.77788478,0.15931743,176.11412,49.244549,10.271297,45.593128,172.46269,35.321831,3,0,1,0.30241936,0.35728678,0.07692308,2.6982999,36.385113,0,0,0,3.185575,35.383869,0,52.929554,0,110.4649,5.3358798,0,36.385113,0,13.672431,0,52.929554,0,135.36191,29.459999,0.6193822,4.7004399,2.4519706,7.1177416,221.70724,270.19943,2.503756,0,0,0,190.43484,0,16.070677,180.24699,234,18,64,0.49343014,0,0.0096242893,0,0,0,0,0,0,0,0,0.50305444,0,negative
66,S1(=O)(=O)NC(=O)c2c1cccc2,,Source Mulliner,22.059965,1,1,0,0,3,0,6,0,17,1,4,12,6,33.470856,1.9688739,0,0,7,0,0,5,0,1,3,0,1,2.1931896,-2.2037411,-0.64672983,0.631549,2.5097985,-2.4867961,-0.54135638,0.68497843,2.3986032,-1.8803976,-0.41824055,0.77064919,2.832747,13.560035,0,0,6,18,1,13,2,0,0,11,0,8.7675848,6.7588906,3.809401,4.5604777,5.6109905,4.7562194,2.0773504,2.9831634,0,0,0.9369182,5,0,-0.80176747,-0.42694333,0.073406324,2.2148411,-1.1457882,-0.46584621,0.14883402,2.1993122,-0.40346876,-0.19154724,0.18659887,2.4975188,8.5917158,2.75,1.3313609,6.9938054,2.192539,1.0442169,1.2778493,4,1,1,0,0.447,-1.93246,4.3301024,0,1,10,1,2,0,0,3.273,-3.273,1.1181508,-1.1181508,0.28062302,0.49176651,12.254904,32.219616,8.6190128,10.105608,0,0,4.1846013,12.254904,24.509808,32.016521,2.5295215,0,0,13.566921,0.88341421,0.55744702,0.089102812,0.11658582,0.44255295,0.027483005,134.5099,84.877678,13.566921,17.751522,67.383743,4.1846013,0.40000001,0.66666669,3.273,-3.273,0.44210204,0.24259089,0.47598597,0.665416,0.3159892,0.524014,0.334584,0.20802481,72.474304,101.31718,48.112965,79.787117,50.944237,31.674152,3,0,2,0.44210204,0.24259089,1,0.1187,16.404997,53.430473,6.6407428,0,27.047791,1.5507339,0,70.572739,0,0,4.1093998,72.033905,0,17.955732,3.185575,0,70.572739,5.2587838,6.6407428,63.240002,0.68129086,4.7004399,2.144737,6.9010563,152.26141,195.5208,45.583443,0,0,8.0752068,69.627121,23.05514,53.658649,183.187,170,18,66,0.12605877,0,0.01914206,0,0,0,0,0,0,0,0,0.14520083,0,negative
67,Oc1cc2c([nH]cc2CCN)cc1,,Source Mulliner,28.603516,1,1,0,0,2,0,9,0,25,3,5,13,10,37.857574,1.514303,0,0,10,0,0,12,0,2,1,0,0,1.9665644,-2.4674296,-0.70161343,0.77168006,2.4233515,-2.6643722,-0.61800045,0.80230683,2.4597571,-2.1980853,-0.54939282,0.92253995,2.7057409,13.118484,2,0.14285715,10,26,0,14,4,2,0.14285715,16,0,9.2591486,7.2481785,5.7236147,6.5520415,6.3088617,4.3007927,3.1302624,4.1161566,0,0,0.71555328,7,0,-0.86280596,-0.43046972,0.16496214,2.3315153,-1.3632294,-0.30995438,0.16761087,2.4638042,-0.5082615,-0.23710136,0.26318249,2.6366503,9.5510206,4.0221605,1.92,7.0032659,2.8647032,1.3338875,1.5432522,3,4,1,0,1.345,-1.03922,5.1793375,0,1,10,1,2,2,0,2.6059999,-2.6070001,1.1749599,-1.1749599,0.18495405,0.30670416,42.715549,25.520063,17.238026,8.6190128,10.324173,0,0,60.86689,0,0,0,0,0,14.555551,0.86165577,0.41938806,0.080936447,0.13834423,0.58061194,0.057407778,154.95955,75.42244,14.555551,24.879723,104.41682,10.324173,0.42857143,0.75,2.6059999,-2.6070001,0.17267844,0.37974682,0.55216616,0.42725584,0.17329127,0.44783387,0.57274413,0.27454257,99.301155,76.837379,31.164576,80.538109,103.00188,49.373535,4,0,2,0.17267844,0.37974682,1,1.37467,58.282413,0,16.78553,18.439579,3.185575,18.868406,0,74.861008,0,5.2434282,5.2721901,0,25.385227,16.78553,8.4290028,37.614288,89.012314,18.439579,0,62.040001,0.64772749,4.8073549,2.5657163,7.0937171,179.83926,246.26956,0,0,0,5.6825762,123.40814,0,36.991985,176.21899,238,17,66,0.11736641,0,0.025301881,0,0,0,0,0,0,0,0,0.14266829,0,negative
68,S=C1N(CC=C)C(=S)NC1CC(C)C,,Source Mulliner,36.268688,1,0,0,2,2,0,0,0,30,1,3,14,8,45.987438,1.5329145,0,0,10,0,0,16,0,2,0,0,2,2.5116725,-2.664835,-0.46015891,0.5199852,2.6437504,-2.6728902,-0.41077837,0.66405475,2.696811,-2.4080634,-0.12951744,0.7388106,2.9445264,22.411312,4,0.2857143,0,30,3,14,5,4,0.2857143,27,0,10.715178,10.250074,6.8533711,7.4307213,6.5577493,5.60323,3.0763688,3.5116372,1,1,0.75702292,8,0,-0.84416974,-0.36615974,0.066947915,2.4519706,-1.1680967,-0.28607866,0.16229157,2.481745,-0.5322203,-0.10322411,0.22686362,2.7536082,12.071428,5.1855955,2.994329,11.64153,4.9861026,2.8726122,4.1461329,2,1,1,0,2.016,-4.7969999,6.5254021,0,1,6,1,1,4,0,2.4979999,-2.4979999,0.95795751,-0.95795751,0.13396989,0.29358831,76.424156,17.061544,71.388039,0,0,0,0,17.376926,49.750259,22.301268,0,0,0.13689101,0,0.99946201,0.35201097,0.00053801091,0.00053801091,0.64798903,0,254.30219,89.565346,0.13689101,0.13689101,164.87373,0,0.5,1,2.4979999,-2.4979999,0.20016013,0.29223379,0.43302098,0.38304684,0.38304684,0.56697905,0.61695313,0.18393219,110.17746,97.462082,97.462082,144.26163,156.97699,46.799534,4,0,1,0.20016013,0.29223379,1,2.1046,18.01075,4.1221843,3.9819686,18.439579,4.4107962,0,0,17.643185,18.868406,189.13689,6.84797,0,3.1243138,22.421547,3.9819686,0,36.511589,19.437449,189.13689,79.449997,0.59167278,4.8073549,2.7336998,7.3105321,254.43909,301.68704,62.769024,0,0,5.6825762,149.04994,21.842237,68.451599,228.384,308,18,66,0.12163588,0,0.039892111,0,0,0,0,0,0,0,0,0.16152799,0,negative
69,S(P(OCC)(OCC)=O)CCN(CC)CC,,Source Mulliner,43.63903,0,0,1,2,4,0,0,0,40,0,4,16,10,64.863853,1.6215963,0,0,10,0,0,24,0,1,3,1,1,3.9144344,-2.6697454,-0.094306424,0.042379078,2.6002886,-2.7360361,-0.0050206566,0.123,2.7408226,-2.387603,0.1057,0.10756677,2.9082465,40.486969,10,0.66666669,0,39,0,15,11,10,0.66666669,39,0,12.441311,12.480985,8.2426405,8.2426405,7.613832,9.0068216,3.3284271,3.3284271,0,0,0.75735682,9,0,-0.8578794,-0.30344978,-0.11762092,2.4737234,-1.2924153,-0.24503101,-0.037,2.549638,-0.52200276,-0.082757078,-0.054299999,2.7371783,16,9.0740738,7.0581717,19.499508,11.207384,8.8048239,13.658655,4,0,1,0,1.646,-1.92191,7.3163266,0,1,0,1,0,10,0,3.0899999,-3.0899999,1.3506604,-1.3506604,0.25769934,0.23248728,145.46417,32.06197,0,0,0,0,15.590208,26.384649,74.990707,0,0,15.729136,0,9.3319435,0.87278694,0.39566684,0.078425474,0.12721306,0.60433316,0.048787583,278.90149,126.43644,25.061081,40.651287,193.11635,15.590208,0.44444445,0.80000001,3.0899999,-3.0899999,0.48220065,0.26213592,0.55502558,0.14534585,0.14534585,0.44497442,0.85465413,0.29962856,177.35997,46.445675,46.445675,142.19281,273.10712,95.747147,5,0,0,0.48220065,0.26213592,1,2.1723001,22.433765,3.1243138,13.843261,114.40482,0,0,0,0,0,174.52844,7.0419002,36.277027,3.1243138,0,0,0,0,114.40482,174.52844,38.77,0.521222,4.9068904,3.0680385,7.6883459,319.5528,355.6395,25.061081,0,0,0,240.43382,36.9748,25.061081,269.34601,507,19,66,0.32026991,0,0.023531726,0,0,0,0,0,0,0,0,0.34380165,0,negative
70,Oc1c2c(cccc2)c(N)cc1C,,Source Mulliner,28.596724,1,1,0,0,1,0,10,0,24,2,3,13,11,33.931606,1.4138168,0,0,11,0,0,11,0,1,1,0,0,2.1321476,-2.3145504,-0.53897315,0.61089277,2.2717338,-2.3261898,-0.43223226,0.69935495,2.4839277,-1.9989282,-0.37308666,0.77797103,2.608355,11.365277,0,0,11,25,0,14,2,0,0,14,0,9.4222851,7.4113154,6.3867512,7.4222851,6.1983771,4.1669827,3.6547005,5.0436769,0,0,0.69701445,6,0,-0.81049269,-0.39754072,0.069758505,2.3079567,-1.3343228,-0.22658446,0.14659762,2.5126703,-0.47888437,-0.17776246,0.19609128,2.6358957,9.5510206,3.6300001,1.6460905,6.5227385,2.3908601,1.0509908,1.199612,2,3,1,0,2.477,-2.78216,5.2554946,1,1,11,1,2,0,0,2.326,-2.326,0.98091191,-0.98091191,0.22157869,0.36594769,23.912788,29.78545,17.238026,0,10.324173,0,0,33.211121,49.019615,0,0,0,0,14.418659,0.8609249,0.54324931,0.081044763,0.13907513,0.45675069,0.058030367,153.16701,96.649399,14.418659,24.742832,81.260437,10.324173,0.5,1,2.326,-2.326,0.19346517,0.38693035,0.76403296,0.4378719,0.081044763,0.23596705,0.56212807,0.15492229,135.92897,77.901718,14.418659,41.980858,100.00812,27.562199,3,0,2,0.19346517,0.38693035,0,2.4360199,58.282413,0,0,0,3.185575,0,0,93.361847,0,41.326191,5.4762201,0,25.385227,0,8.4290028,7.9026761,121.11311,0,33.326015,46.25,0.64772749,4.8073549,2.3080299,7.1322675,177.90984,248.50992,0,0,0,17.742489,130.23462,0,31.30941,173.215,218,21,68,0.15243222,0,0.010359386,0,0,0,0,0,0,0,0,0.16279161,0,negative
71,Oc1c2c(cccc2)c(O)cc1C,,Source Mulliner,27.631929,1,1,0,0,2,0,10,0,23,2,4,13,11,30.768896,1.3377781,0,0,11,0,0,10,0,0,2,0,0,2.1321476,-2.2925537,-0.54329783,0.62100089,2.267967,-2.1091199,-0.44912469,0.6796689,2.49472,-1.9934999,-0.39165103,0.77142537,2.5895298,10.93207,0,0,11,24,0,14,2,0,0,13,0,9.4222851,7.2811785,6.3867512,7.4222851,6.1983771,4.1019139,3.6547005,5.0436769,0,0,0.718759,6,0,-0.76361704,-0.40743697,0.081128277,2.2826474,-0.76274019,-0.23455393,0.12133308,2.502388,-0.47878221,-0.18395132,0.20333485,2.6001604,9.5510206,3.6300001,1.6460905,6.834352,2.5169075,1.1109506,1.3231871,2,2,1,0,2.8410001,-2.6993301,5.0986123,0,1,11,1,2,0,0,1.9579999,-1.9579999,1.0241594,-1.0241594,0.21222201,0.3507418,17.213238,38.243969,0,0,20.648346,0,0,33.211121,49.019615,0,0,0,0,15.535081,0.79189545,0.56228817,0.089348122,0.20810457,0.43771181,0.11875644,137.68794,97.765816,15.535081,36.183426,76.105553,20.648346,0.5,1,1.9579999,-1.9579999,0.22982635,0.27170584,0.79189545,0.45446321,0.089348122,0.20810457,0.54553682,0.11875644,137.68794,79.018143,15.535081,36.183426,94.853226,20.648346,3,0,2,0.22982635,0.27170584,0,2.5594201,50.770454,0,0,0,3.185575,0,0,93.361847,0,43.81287,5.2014599,0,50.770454,0,13.672431,5.1459289,88.215919,0,33.326015,40.459999,0.64772749,4.8073549,2.3080299,7.1322675,173.87137,242.36078,0,0,0,0,131.99358,0,27.133842,174.19899,218,21,68,0.31237701,0,0.022406192,0,0,0,0,0,0,0,0,0.3347832,0,negative
72,Ic1cc(I)c2c(nccc2)c1O,,Source Mulliner,31.775965,0,0,2,2,2,0,10,0,18,1,3,13,11,32.919685,1.8288714,0,0,9,0,0,5,2,1,1,0,0,2.1321476,-2.1628337,-0.71940655,0.73689002,2.1694651,-2.0019138,-0.56819695,1.0338199,2.3829596,-1.8128188,-0.44253725,1.3037094,2.5927513,13.966035,0,0,11,19,0,14,1,0,0,8,0,9.4222851,10.774754,4.809401,5.7151785,6.1983771,5.7735672,2.532692,3.5580783,0,0,1.4953127,6,0,-0.74844903,-0.43067765,0.13321534,2.1195505,-0.76202852,-0.27699891,0.3978737,2.3315315,-0.42568004,-0.18408528,0.59468186,2.5448465,9.5510206,3.6300001,1.6460905,11.476798,4.4310632,2.0359695,3.9118783,2,1,1,0,4.211,-3.5945101,6.9797115,0,1,11,1,2,0,0,1.7640001,-1.7640001,0.81858599,-0.81858599,0.26563033,0.43585917,25.034643,17.061544,15.158071,0,10.324173,0,0,118.48984,12.254904,0,0,0,5.6825762,7.7675405,0.8877371,0.68089259,0.063511863,0.11226293,0.31910744,0.048751064,187.99899,144.19485,13.450116,23.774288,67.57843,10.324173,0.5,1,1.7640001,-1.7640001,0.25510204,0.35147393,0.85610157,0.68089259,0.063511863,0.14389841,0.31910744,0.080386549,181.29945,144.19485,13.450116,30.473841,67.57843,17.023724,3,0,2,0.25510204,0.35147393,1,3.1496,25.385227,16.78553,3.3192859,0,0,0,0,74.861008,0,118.80744,6.8841801,0,42.170757,3.3192859,5.2434282,4.7171016,70.143913,0,113.56402,33.119999,0.64772749,4.8073549,2.3080299,7.1322675,211.77328,265.46487,5.6825762,0,0,0,185.15181,0,19.249496,396.953,218,21,68,0.44913146,0,0.027303178,0,0.1,0,0,0,0,0,0,0.57643461,0,negative
73,[nH]1cc(c2c1cccc2)CC(N)CC,,Source Mulliner,33.988689,1,1,0,0,1,0,9,0,30,2,3,14,12,38.187168,1.2729056,0,0,12,0,0,16,0,2,0,0,0,1.8880301,-2.6260409,-0.54807931,0.6138857,2.5698891,-2.7465923,-0.47179872,0.69140649,2.5966952,-2.3645117,-0.42465553,0.7468859,2.8335161,17.491312,3,0.2,10,31,0,15,5,3,0.2,21,0,9.9662552,8.4556656,7.378315,8.2591486,6.8088617,5.1151905,4.2431822,5.3232632,1,1,0.65690947,8,0,-0.86289859,-0.35482785,0.069308013,2.4578114,-1.363524,-0.26004016,0.14210412,2.5579419,-0.52405107,-0.1978419,0.16945995,2.7446439,10.515555,4.6799998,2.3431952,7.9016109,3.4316003,1.6860827,1.9367979,2,3,1,0,2.6919999,-1.93015,5.9112711,0,1,10,1,2,3,0,2.224,-2.2249999,1.0337869,-1.0337869,0.15993901,0.34858888,62.923054,21.326929,17.238026,8.6190128,0,0,0,31.86607,55.51239,0,0,0,0,6.7880106,0.96676999,0.46098232,0.03323001,0.03323001,0.53901768,0,197.48549,94.166473,6.7880106,6.7880106,110.10703,0,0.5,1,2.224,-2.2249999,0.16187051,0.44494382,0.74348098,0.39811695,0.11453779,0.25651902,0.60188305,0.14198121,151.87346,81.324745,23.397036,52.400036,122.94875,29.003,4,0,2,0.16187051,0.44494382,1,2.44767,32.897186,0,20.767498,0,3.185575,18.868406,0,92.504196,18.868406,33.326015,6.0269098,0,0,16.78553,7.1675434,37.614288,125.5239,0,33.326015,41.810001,0.61744827,4.9068904,2.7335386,7.300631,204.2735,286.60571,0,0,0,5.6825762,162.37511,0,23.425066,188.274,304,18,70,0.15018097,0,0.058803,0,0,0,0,0,0,0,0,0.20898397,0,negative
74,Clc1ccc(cc1)C(O)(C(O)(C)C)C,,Source Mulliner,33.145893,1,1,0,0,2,0,6,0,29,2,4,14,12,42.224342,1.4560118,0,0,11,1,0,15,0,0,2,0,0,2.6642425,-2.6643057,-0.53670299,0.58869553,2.6792605,-2.652036,-0.43769088,0.68102974,2.7195594,-2.4351931,-0.30348346,0.78686368,2.9037728,16.818106,2,0.14285715,6,29,0,14,5,2,0.14285715,23,0,10.983128,9.3377218,7.309401,7.9831276,6.2490187,4.8355274,3.8213673,4.6716685,1,1,0.75591463,7,0,-0.79106194,-0.36739486,0.053210512,2.513072,-0.87292892,-0.2494453,0.078579687,2.6045556,-0.52803159,-0.16026051,0.17752154,2.7542331,12.071428,3.8677685,2.5344,11.211292,3.5703621,2.3286445,2.8591695,2,2,1,0,2.6789999,-2.6692801,5.7575307,0,1,6,1,1,2,0,2.2809999,-2.2809999,1.1550862,-1.1550862,0.18243654,0.33412635,42.908222,17.061544,0,0,20.648346,0,0,82.96138,54.091755,0,0,0,0,15.535081,0.84484375,0.65430564,0.066615179,0.15515628,0.34569436,0.088541105,197.0229,152.58821,15.535081,36.183426,80.618111,20.648346,0.42857143,0.75,2.2809999,-2.2809999,0.18588339,0.29811487,0.84484375,0.41313282,0.066615179,0.15515628,0.58686721,0.088541105,197.0229,96.345184,15.535081,36.183426,136.86115,20.648346,4,0,1,0.18588339,0.29811487,0.071428575,2.6299,50.770454,0,0,0,3.185575,0,3.5006065,70.572739,0,139.12669,5.7437601,0,50.770454,0,6.6861815,0,70.572739,0,139.12669,40.459999,0.59167278,4.8073549,2.5923564,7.3226871,233.20633,284.0162,0,0,0,0,187.76956,0,27.133842,214.692,287,22,72,0.46456194,0,0.0087661771,0,0,0,0,0,0,0,0,0.47332811,0,negative
75,O(C)c1cc(ccc1O)C(=O)N(CC)CC,,Source Mulliner,35.961479,1,0,0,1,3,0,6,0,33,1,4,16,11,49.203701,1.4910213,0,0,12,0,0,17,0,1,3,0,0,2.5522709,-2.5878768,-0.35582712,0.24536033,2.5044854,-2.6500866,-0.20731844,0.32301778,2.4861488,-2.3082891,-0.10085709,0.40475714,2.7798357,23.438519,5,0.3125,6,33,1,16,6,5,0.3125,26,0,12.129392,9.8571882,8.1462641,8.8449354,7.633759,5.2984133,3.4022474,4.2138734,0,0,0.71171385,8,0,-0.85134721,-0.38822407,-0.059470847,2.3939464,-0.95942217,-0.29112464,0.021215979,2.4641187,-0.51675379,-0.14160065,0.03694601,2.6567593,14.0625,6.6666665,3.495199,10.89325,5.0685587,2.6201775,3.4508171,4,1,1,0,1.767,-1.7678699,6.2773848,0,1,6,1,1,4,0,2.5739999,-2.575,1.4959186,-1.4959186,0.17022888,0.23882881,96.244705,25.592316,16.917038,0,10.324173,12.949531,0,74.260063,0,0,0,0,13.566921,10.271297,0.81888813,0.37711826,0.091641024,0.18111189,0.62288171,0.089470871,213.01413,98.098282,23.838217,47.111919,162.02777,23.273705,0.5,1,2.5739999,-2.575,0.21134421,0.25631067,0.62135959,0.23297524,0.091641024,0.37864038,0.76702476,0.28699937,161.63182,60.602928,23.838217,98.494225,199.52312,74.656013,4,0,1,0.21134421,0.25631067,0.375,1.8828,36.385113,8.3830976,0,36.879158,27.047791,35.383869,0,52.929554,0,77.138885,6.19103,23.862217,39.50943,0,13.672431,0,52.929554,42.137939,102.0359,49.77,0.54356444,5,2.8540635,7.708693,260.12604,313.71033,16.070677,0,0,0,201.6254,12.949531,29.637598,223.27199,445,24,74,0.24741322,0,0.0097226081,0,0,0,0,0,0,0,0,0.25713584,0,negative
76,Clc1cc(Cl)c2c(nc(cc2)C)c1O,,Source Mulliner,28.529551,0,0,1,1,2,0,10,0,21,1,3,14,12,37.367901,1.7794238,0,0,10,2,0,7,0,1,1,0,0,2.1356821,-2.2384853,-0.70202082,0.70423502,2.2350378,-2.1130469,-0.49636465,0.95438939,2.4359298,-1.9591045,-0.42018574,1.020949,2.5514627,9.8124495,0,0,11,22,0,15,2,0,0,11,0,10.292529,8.8942652,5.7320509,6.585422,6.5922241,4.7927475,2.9880338,4.0436769,0,0,0.88858718,6,0,-0.74637729,-0.42974958,0.080962069,2.2058287,-0.76205397,-0.22946948,0.30644363,2.4152501,-0.47990197,-0.16570835,0.42888251,2.5324826,10.515555,3.8677685,1.8834721,9.5333662,3.4781642,1.6832579,2.3684723,2,1,1,0,3.2739999,-3.39344,5.7632337,0,1,11,1,2,0,0,1.956,-1.956,0.90284938,-0.90284938,0.24085233,0.39484897,21.704248,21.835651,15.158071,0,10.324173,0,0,55.51239,59.163895,0,0,5.6825762,0,7.7675405,0.87940925,0.64989775,0.06822326,0.12059074,0.35010222,0.052367482,173.37425,128.1264,13.450116,23.774288,69.022141,10.324173,0.5,1,1.956,-1.956,0.23006135,0.31697342,0.84542704,0.55480361,0.06822326,0.15457299,0.44519639,0.086349733,166.6747,109.37872,13.450116,30.473841,87.769821,17.023724,3,0,2,0.23006135,0.31697342,1,3.55562,25.385227,16.78553,0,0,2.7567475,0,7.0012131,57.646656,0,116.86673,5.8164802,0,42.170757,0,15.001389,4.7171016,52.929554,0,111.62331,33.119999,0.61744827,4.9068904,2.4258285,7.3453417,197.14854,256.67487,5.6825762,0,0,0,169.10349,0,19.249496,228.07799,270,23,74,0.088530906,0,0.035763551,0,0,0,0,0,0,0,0,0.12429445,0,negative
77,O([N+](=O)[O-])CCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-],,Source Mulliner,30.179516,1,0,0,1,1,0,0,0,31,0,1,19,9,58.521435,1.8877883,0,0,6,0,0,12,0,4,9,0,0,3.8549564,-2.6607904,-0.11930868,0.043934055,2.6007686,-2.7923799,0.0068368111,0.123,2.4700127,-2.4050248,0.1057,0.33669999,2.8453822,20.654484,12,0.66666669,0,30,3,18,6,12,0.66666669,27,0,14.673362,9.7057295,4.2426405,4.2426405,8.9135914,4.9578762,1.5,1.5,0,0,1.0197614,10,0,-0.84905285,-0.30087602,-0.11606595,2.3910766,-0.96678561,-0.21619588,-0.037,2.2980866,-0.54895431,-0.054299999,0.1767,2.5921042,19,11.795918,14.222222,16.000002,9.8322439,11.760243,8.2797861,13,0,1,1,0.28400001,-2.1689,5.3565588,0,1,0,0,0,12,2,4.743,-4.743,1.5041064,-1.5041064,0.16201507,0.19917622,90.761604,44.853878,0,0,27.69216,0,0,0,0,101.79314,17.707079,0,0,0,0.90208137,0.42254916,0,0.09791863,0.57745087,0.09791863,255.11571,119.50022,0,27.69216,163.30765,27.69216,0.5,1,4.743,-4.743,0.21737297,0.17077799,0.1809873,0.42254916,0.42254916,0.8190127,0.57745087,0.39646354,51.184631,119.50022,119.50022,231.62323,163.30765,112.12302,5,1,0,0.21737297,0.17077799,1,-1.0867,0,32.224159,33.656292,270.90253,0,0,0,0,0,0,5.5279198,62.756138,3.1243138,152.80502,0,0,0,118.09751,0,168.39,0.46811688,5.1699252,3.2984779,8.1937637,282.80786,278.67401,0,0,0,0,154.7661,119.50022,0,284.181,876,18,78,0.31235135,0,0.0070642564,0,0,0,0,0,0,0,0,0.3194156,0,negative
78,O=C1NC(=O)NC(=O)C1(C(CC)C)CC=C,,Source Mulliner,34.634689,1,0,0,1,3,0,0,0,32,2,5,16,8,51.191364,1.5997301,0,0,11,0,0,16,0,2,3,0,0,2.9755189,-2.7002161,-0.5221923,0.46414074,2.7547379,-2.8152077,-0.46005544,0.51821673,2.7551963,-2.4685121,-0.31531337,0.5839951,2.9843366,21.685312,4,0.25,0,32,4,16,7,4,0.25,28,0,12.344935,9.5007658,7.276021,7.9307213,7.4844351,5.263803,3.6514304,4.119391,1,1,0.75020915,7,0,-0.78832024,-0.44270802,0.088951237,2.6477721,-1.1839163,-0.33921281,0.091969676,2.6325295,-0.53187156,-0.21699314,0.16091803,2.8727119,14.0625,5.5576558,2.4882812,10.322754,3.9874763,1.7547607,2.5726085,5,2,1,0,1.48,-3.0367501,5.9816575,0,1,7,1,1,4,0,3.2780001,-3.2780001,1.7482933,-1.7482933,0.18818676,0.15885532,46.919247,12.796158,0,17.238026,25.899061,0,17.440542,8.701313,58.451572,22.301268,0,13.566921,27.407623,0,0.66371423,0.52021295,0.16342638,0.33628577,0.47978702,0.17285939,166.40758,130.4287,40.974545,84.314148,120.29304,43.339603,0.42857143,0.75,3.2780001,-3.2780001,0.21049421,0.17388652,0.45713383,0.30125317,0.30125317,0.54286617,0.69874686,0.241613,114.61339,75.530716,75.530716,136.10835,175.19101,60.577629,4,0,1,0.21049421,0.17388652,1,0.96100003,36.0215,15.347524,47.724434,0,4.4107962,0,0,17.643185,37.736813,122.61504,5.8383398,71.586647,0,40.432297,0,0,55.379993,15.347524,98.752823,75.269997,0.54356444,5,2.531565,7.7542276,250.72173,298.92996,40.700764,0,0,11.365152,137.85938,43.339603,52.065914,224.25999,391,29,78,0.23386624,0,0.016994452,0,0,0,0,0,0,0,0,0.25086069,0,negative
79,O=C1NC(=O)NC(=O)C1(/C(=C/CC)/C)CC,,Source Mulliner,34.634689,1,1,0,0,3,0,0,0,32,2,5,16,8,51.191364,1.5997301,0,0,11,0,0,16,0,2,3,0,0,2.9208007,-2.5938599,-0.43886924,0.37216431,2.67542,-2.7740827,-0.28211856,0.35742381,2.6600914,-2.3523912,-0.22953513,0.52033651,2.914376,21.685312,3,0.1875,0,32,4,16,6,3,0.1875,28,0,12.344935,9.7163086,7.4915638,7.9307213,7.4844351,5.3270626,3.7146904,4.119391,0,0,0.75020915,8,0,-0.78149593,-0.42990446,0.018482732,2.5728183,-1.183827,-0.33732635,4.5050774e-006,2.5679142,-0.52088714,-0.19920297,0.11982137,2.8102145,14.0625,5.5576558,2.4882812,10.322754,3.9874763,1.7547607,2.5726085,5,2,1,0,1.219,-2.9869599,5.9937625,0,1,7,1,1,3,0,3.2539999,-3.2539999,1.7147452,-1.7147452,0.19187738,0.16181585,55.45002,4.2653861,0,17.238026,25.899061,0,17.440542,36.150303,51.958797,0,0,13.566921,27.407623,0,0.6619004,0.51762515,0.16430785,0.33809957,0.48237482,0.17379172,165.06253,129.08365,40.974545,84.314148,120.29304,43.339603,0.5,1,3.2539999,-3.2539999,0.21204671,0.17516902,0.53477758,0.22230622,0.22230622,0.46522239,0.77769375,0.24291618,133.36107,55.437988,55.437988,116.01562,193.93869,60.577629,4,0,1,0.21204671,0.17516902,0.375,1.1051,36.0215,15.347524,47.724434,0,0,3.185575,0,17.643185,37.736813,123.84026,5.8453398,71.586647,0,36.0215,3.185575,0,55.379993,15.347524,99.978043,75.269997,0.54356444,5,2.6073875,7.7428861,249.37668,298.92996,40.700764,0,0,11.365152,137.85938,43.339603,52.065914,224.25999,398,29,78,0.19900569,0,0.010935027,0,0,0,0,0,0,0,0,0.20994072,0,negative
80,S1c2cc(OC(F)(F)F)ccc2NC1N,,Source Mulliner,26.320551,1,1,0,0,2,0,6,0,22,2,4,15,11,47.701122,2.1682329,0,0,8,0,3,7,0,2,1,0,1,1.883119,-2.3698661,-0.56367576,0.59945118,2.4324033,-2.6492465,-0.47650701,0.68489766,2.5357203,-2.0384259,-0.35547718,0.74346864,2.7950618,15.457449,1,0.0625,6,23,0,16,3,2,0.125,17,0,11.052042,8.1536379,4.309401,4.9307213,6.9384718,4.9047165,1.7380339,2.4663265,1,1,0.99559677,8,0,-0.81944263,-0.41102538,0.028565206,2.231148,-1.3634453,-0.30368382,0.26019999,2.3842068,-0.48321643,-0.19578499,0.16324653,2.5446694,11.484375,4.1076388,2.9822485,10.041891,3.5547636,2.5591152,2.37977,3,3,1,0,2.7077601,-2.6687601,5.0301456,0,1,10,1,2,1,0,4.0229998,-4.0240002,1.4303641,-1.4303641,0.37002072,0.21430287,10.884152,25.520063,35.470074,0,0,0,15.295482,36.764713,19.760618,35.725906,0,0,2.6406472,6.6511192,0.86971074,0.5380823,0.049237613,0.13028926,0.4619177,0.081051648,164.12552,101.54301,9.2917662,24.587248,87.169769,15.295482,0.5,1,4.0229998,-4.0240002,0.32314193,0.24602386,0.38772643,0.5380823,0.34326395,0.61227357,0.4619177,0.26900965,73.16893,101.54301,64.77829,115.54385,87.169769,50.765556,4,0,2,0.32314193,0.24602386,1,2.3450999,43.897076,27.828119,1.9183003,0,0,1.5507339,0,52.929554,0,85.10006,5.0581102,0,55.880226,11.368103,7.1617284,53.664684,52.929554,0,32.21954,47.279999,0.59002918,5,2.8185027,7.4948158,188.71277,237.2617,2.503756,0,0,5.6825762,137.55016,13.166624,25.928822,236.217,369,18,80,0.15534119,0,0.1259881,0,0,0,0,0,0,0,0,0.2813293,1,positive
81,O(CC(CCC)(COC(=O)N)C)C(=O)NCCCC,,Source Mulliner,45.624619,1,0,0,1,2,0,0,0,45,2,4,19,11,66.816238,1.4848053,0,0,13,0,0,26,0,2,4,0,0,4.0365276,-2.7279048,-0.21672161,0.091793887,2.7186086,-2.7352254,0.10829492,0.24757579,2.764338,-2.4954655,0.068511821,0.12241975,2.9485021,34.171383,9,0.5,0,44,2,18,6,12,0.66666669,42,0,14.725768,12.16009,9.4497471,9.6044483,8.9316692,6.7609491,4.4748735,4.4748735,1,1,0.71056938,12,0,-0.82136786,-0.39281031,-0.068206109,2.6276214,-1.3703439,-0.12134746,-0.0066,2.6567273,-0.5324735,-0.12318984,-0.054299999,2.8374987,19,10.747934,10.448979,16.222986,9.0912743,8.7738533,7.7625055,6,3,1,0,2.4920001,-2.8752601,7.4140401,0,1,0,1,0,9,0,3.53,-3.53,2.1250775,-2.1250775,0.16973691,0.16272187,94.234657,46.96413,0,25.857038,0,0,38.399021,17.402626,73.64566,0,0,27.133842,5.0075121,6.7880106,0.76946664,0.38749272,0.11605722,0.23053338,0.61250728,0.11447615,258.10413,129.97765,38.929363,77.328384,205.45485,38.399021,0.5,1,3.53,-3.53,0.22096318,0.2266289,0.5639053,0.11605722,0.11605722,0.4360947,0.88394278,0.32003748,189.15216,38.929363,38.929363,146.28033,296.50314,107.35098,6,0,0,0.22096318,0.2266289,1,2.4144001,50.90794,14.633273,21.999775,60.292095,0,0,0,0,75.473625,147.70248,7.28091,69.724205,0,18.01075,0,32.897186,75.473625,74.925369,99.978043,90.650002,0.46811688,5.1699252,3.3686943,8.1818609,335.4325,386.11429,27.133842,0,0,23.425066,215.87578,43.406532,50.558907,274.36099,842,21,80,0.19404416,0,0.067846373,0,0,0,0,0,0,0,0,0.26189053,0,negative
82,n1c2c(cccc2)c(N)c2c1cccc2,,Source Mulliner,31.747931,1,1,0,0,1,0,14,0,25,1,2,15,13,32.771408,1.3108563,0,0,13,0,0,10,0,2,0,0,0,1.7818784,-2.2441912,-0.61819422,0.67386556,2.1980002,-2.3151612,-0.47440013,0.78958082,2.4003286,-1.8777395,-0.43657023,0.86816531,2.5690668,11.59207,0,0,16,27,0,17,2,0,0,11,0,10.250712,8.1433659,7.1188021,8.5436058,7.3601732,4.8905892,4.1547008,5.9663267,0,0,0.69743943,7,0,-0.80722594,-0.40752724,0.068509653,2.3380551,-1.3343648,-0.22940964,0.15337208,2.5242064,-0.40602389,-0.18821469,0.21362212,2.684087,10.173011,4.1076388,1.7439446,6.4302883,2.5008342,1.0292636,1.0720724,2,2,1,0,2.8659999,-3.5409801,6.0744386,1,1,16,1,3,0,0,2.72,-2.72,0.96271002,-0.96271002,0.12875657,0.31286496,11.116631,47.52219,17.238026,0,0,0,0,24.509808,73.529427,0,0,5.6825762,0,6.6511192,0.93377876,0.59260702,0.066221267,0.066221267,0.40739295,0,173.91608,110.37292,12.333695,12.333695,75.876846,0,0.42857143,0.75,2.72,-2.72,0.14705883,0.33088234,0.76928389,0.59260702,0.066221267,0.23071611,0.40739295,0.16449484,143.27895,110.37292,12.333695,42.970825,75.876846,30.637129,4,0,3,0.14705883,0.33088234,1,2.9702001,32.897186,16.78553,0,0,0,0,0,150.57968,0,2.7567475,6.3661399,0,16.78553,0,0,12.19095,174.04266,0,0,38.91,0.61261392,5.0874629,2.553652,7.5372267,186.24977,278.50018,5.6825762,0,0,17.742489,150.98369,0,23.425066,194.237,326,25,82,0.20550504,0,0.012912044,0,0,0,0,0,0,0,0,0.21841709,0,negative
83,N1CCN=C1Cc1cc2c(cc1)cccc2,,Source Mulliner,36.175102,1,1,0,0,1,0,10,0,30,1,2,16,13,38.60078,1.2866926,0,0,14,0,0,14,0,2,0,0,0,1.5077223,-2.4167628,-0.5950051,0.65090394,2.5001101,-2.615205,-0.48850152,0.75354397,2.4359446,-2.1389253,-0.45448601,0.79904372,2.7905045,17.284899,2,0.11111111,11,32,1,18,2,2,0.11111111,20,0,10.794683,9.1099854,8.1627722,9.3804693,7.9158163,5.6658788,4.522491,6.0993195,0,0,0.67734623,9,0,-0.86311978,-0.42042258,0.076561406,2.4102874,-1.166368,-0.32727638,0.16015838,2.5228148,-0.50483996,-0.19909164,0.18651776,2.7240217,11.111111,5.1041665,2.6514049,7.6874018,3.4355025,1.7478706,1.6506305,2,1,1,0,2.5840001,-3.7139699,6.566411,0,1,16,1,3,2,0,2.7079999,-2.7090001,1.1078149,-1.1078149,0.14515314,0.33516854,30.42441,60.111572,11.190562,8.6190128,0,0,0,6.6256189,85.784325,0,0,0,5.6825762,0.13689101,0.97209895,0.47095495,0.027901081,0.027901081,0.52904505,0,202.75551,98.229416,5.8194671,5.8194671,110.34556,0,0.44444445,0.80000001,2.7079999,-2.7090001,0.16211227,0.30232558,0.70890558,0.44977751,0.027901081,0.29109439,0.55022246,0.26319331,147.85997,93.812332,5.8194671,60.715004,114.76263,54.895538,5,0,3,0.16211227,0.30232558,1,2.38397,18.01075,2.3279202,0,36.879158,3.185575,35.653934,0,128.64822,0,0,6.79567,0,16.78553,18.01075,3.185575,5.1459289,142.3707,39.207077,0,24.389999,0.58587331,5.1699252,2.9657896,7.6711245,208.57497,310.44684,5.6825762,0,0,5.6825762,173.69258,11.190562,11.365152,210.28,455,20,84,0.08052548,0,0.17018525,0,0,0,0,0,0,0,0,0.25071073,0,negative
84,Br\C=C\C=C(\C(CCN(C)C)c1ncccc1)/C=C,,Source Mulliner,47.412655,0,0,2,3,2,0,6,0,40,0,2,19,17,54.638458,1.3659614,0,1,16,0,0,21,0,2,0,0,0,2.5957358,-2.6492741,-0.53076291,0.59716773,2.579809,-2.678216,-0.43975684,0.68816102,2.6458249,-2.3744256,-0.40299401,0.72663587,2.8478336,27.547346,7,0.36842105,6,40,3,19,6,7,0.36842105,31,0,14.087576,13.175861,10.317472,11.803119,9.18507,7.252893,4.4265389,6.0067668,1,1,0.7691201,9,0,-0.86393487,-0.34914219,0.064833596,2.5663252,-0.95313871,-0.25356975,0.14334524,2.6645248,-0.51968759,-0.18261829,0.17006022,2.8380992,17.052631,9.8336487,6.3209877,14.862409,8.5011578,5.4298854,6.649878,2,0,1,0,3.279,-3.29355,8.5941782,0,1,9,1,1,7,0,2.918,-2.918,1.1563455,-1.1563455,0.071729317,0.26662707,70.364716,42.653858,0,0,0,0,0,107.38794,114.94573,0,0,0,5.6825762,0,0.98333728,0.6686011,0.016662745,0.016662745,0.33139893,0,335.35223,228.01625,5.6825762,5.6825762,113.01857,0,0.44444445,0.80000001,2.918,-2.918,0.096641533,0.27758738,0.74297774,0.46812004,0.08205568,0.25702229,0.53187996,0.1749666,253.38127,159.64523,27.983845,87.653549,181.38959,59.669704,5,0,1,0.096641533,0.27758738,0.31578946,4.1378999,0,19.909843,0,18.439579,2.7567475,68.97995,4.4107962,140.58618,18.868406,78.054886,8.6496,0,19.909843,0,10.353119,0,159.45459,18.439579,143.84926,16.129999,0.48546076,5.2479277,3.0107872,8.2302008,341.03482,417.70068,5.6825762,0,0,0,319.05948,0,5.6825762,321.26199,732,24,84,0.21985893,0,0.30007759,0,0.2,0,0,0,0,0,0,0.71993649,0,negative
85,s1cc(cc1)CN(CCN(C)C)c1ncccc1,,Source Mulliner,43.509068,1,0,0,1,2,0,11,0,37,0,2,18,14,53.981297,1.458954,0,0,14,0,0,19,0,3,0,0,1,1.8382177,-2.6436317,-0.52419758,0.56552017,2.5425894,-2.7394741,-0.43911654,0.65568149,2.5280249,-2.3507314,-0.36611277,0.71554708,2.8329029,28.330933,6,0.31578946,11,38,0,19,7,6,0.31578946,27,0,12.794683,11.729157,9.1627722,10.225768,8.7540197,7.0156488,3.0529122,4.1329932,0,0,0.70239335,8,0,-0.86106575,-0.34559408,0.014280773,2.4993813,-0.96783745,-0.2849431,0.12193526,2.5733535,-0.51515812,-0.18125822,0.15206137,2.784374,14.409972,7.5555553,4.8979592,12.033255,6.2377682,4.0096354,4.1700363,3,0,1,0,2.309,-1.68495,7.8523774,0,1,11,1,2,6,0,3.349,-3.349,1.2909181,-1.2909181,0.1189546,0.23791128,116.03829,21.326929,11.190562,19.760618,0,0,0,73.195724,24.509808,28.461931,0,5.6825762,0,0,0.98106861,0.43925643,0.018931417,0.018931417,0.56074357,0,294.48386,131.85004,5.6825762,5.6825762,168.31641,0,0.5,1,3.349,-3.349,0.16422813,0.25022393,0.65709859,0.35024995,0.018931417,0.34290138,0.64975005,0.32396996,197.23895,105.13328,5.6825762,102.92749,195.03316,97.244919,4,0,2,0.16422813,0.25022393,1,2.9777,3.1243138,19.909843,0,36.879158,3.185575,65.794373,0,119.41911,0,52.045185,7.8365002,0,19.909843,3.1243138,3.185575,2.3279202,137.85869,36.879158,97.07206,19.370001,0.52150291,5.2479277,2.9484785,8.0586195,300.16644,372.14618,5.6825762,0,0,0,269.7692,11.190562,5.6825762,261.39301,637,20,86,0.4653739,0,0.074357972,0,0,0,0,0,0,0,0,0.53973186,0,negative
86,Clc1nc(OP(=S)(OCC)OCC)nn1C(C)C,,Source Mulliner,41.59148,0,0,3,4,4,0,5,0,35,0,4,18,8,71.99894,2.0571125,0,0,9,1,0,17,0,3,3,1,1,2.562999,-2.5076241,-0.23743439,0.061251573,2.511312,-2.4145451,-0.0045206863,0.123,2.6632752,-2.2717526,0.1057,0.43161488,2.7969892,34.392521,7,0.3888889,5,35,0,18,8,7,0.3888889,30,0,13.759149,13.258228,6.9915638,7.1462646,8.4148331,8.5562963,2.5689142,2.5689142,0,0,0.88876086,9,0,-0.80267036,-0.35478598,-0.10733921,2.3464913,-0.88359207,-0.23019615,-0.037,2.4572155,-0.52001369,-0.098568045,0.12968756,2.6059701,16.055555,6.9632001,4.5659928,18.172314,7.9400015,5.2350955,8.0160112,6,0,1,0,2.1259999,-4.56042,7.725915,0,1,5,1,1,7,0,3.5090001,-3.5079999,1.745844,-1.745844,0.19398513,0.26213801,51.184631,54.375477,0,0,13.501769,0,33.03075,104.57265,0,14.087011,5.6825762,9.3319435,0,33.008488,0.72120506,0.52288455,0.13282219,0.27879497,0.47711548,0.14597279,229.90236,166.68268,42.340431,88.872948,152.09264,46.53252,0.44444445,0.80000001,3.5090001,-3.5079999,0.42490739,0.20153934,0.55551422,0.28763825,0.19483949,0.44448575,0.71236175,0.24964628,177.08421,91.691963,62.11002,141.69109,227.08334,79.58107,5,1,1,0.42490739,0.20153934,1,3.2842,6.9216304,35.225109,56.537235,41.852516,0,0,2.6429517,0,3.9819686,189.76561,7.3692999,13.843261,42.146736,0,11.010694,0,0,41.852516,228.07382,90.489998,0.50325835,5.1699252,3.0277209,8.0484219,318.7753,353.01511,24.43556,0,0,0,198.03224,84.206978,24.43556,313.746,630,24,86,0.17068644,0,0.08025381,0,0,0,0,0,0,0,0,0.25094026,0,negative
87,O1C(=O)C2(C3OC(CC3)C2(C)C1=O)C,,Source Mulliner,28.809517,1,1,0,0,3,0,0,0,26,0,3,14,8,37.972603,1.4604846,0,0,10,0,0,12,0,0,4,0,0,2.125,-2.6836016,-0.28311768,0.30314931,2.9662948,-2.7365339,-0.21488023,0.34665424,2.9075806,-2.4896104,-0.07558205,0.45838514,3.1739655,18.866484,0,0,0,28,2,16,2,0,0,26,0,10.137828,8.2019072,6.5689139,6.7236147,6.5088906,4.9317479,3.6438468,3.7211971,4,4,0.81689548,5,0,-0.81649172,-0.40537867,-0.083385557,2.7790258,-0.88469172,-0.3301771,-0.037,2.7452781,-0.52489614,-0.18057984,0.033925969,2.9798551,9.2421875,2.3877552,0.74858224,8.0483751,2.0554898,0.63874483,1.181668,4,0,1,0,0.5,-1.61543,4.707006,0,1,12,1,3,0,0,2,-2,1.2822886,-1.2822886,0.21748272,0.28947851,42.653858,18.34063,0,0,0,29.416998,0,54.89798,0,0,0,2.503756,27.133842,2.503756,0.65309626,0.49049833,0.18112823,0.34690374,0.50950164,0.16577549,115.89247,87.039337,32.141354,61.558353,90.411491,29.416998,0.40000001,0.66666669,2,-2,0.32949999,0.285,0.59781414,0.18112823,0.18112823,0.40218586,0.8188718,0.22105761,106.08261,32.141354,32.141354,71.36821,145.30946,39.226856,3,0,3,0.32949999,0.285,0.071428575,0.64359999,0,15.490929,82.661507,0,0,0,0,0,37.736813,66.652031,4.5208001,69.724205,0,0,12.937299,0,37.736813,15.490929,66.652031,52.599998,0.64206427,5,2.0518892,7.3830228,177.45082,240.18004,29.637598,0,0,0,107.35093,31.920755,29.637598,196.202,233,29,88,0.47498742,0,0.0031416288,0,0,0,0,0,0,0,0,0.47812906,0,negative
88,O=C1NC(=O)NC(=O)C1(CC=C)C1CCC=C1,,Source Mulliner,35.061104,1,1,0,0,3,0,0,0,31,2,5,17,9,50.502678,1.6291187,0,0,12,0,0,14,0,2,3,0,0,2.2443404,-2.6361711,-0.56047398,0.57293707,2.7599728,-2.8021441,-0.58778781,0.68033791,2.774961,-2.4062917,-0.38023928,0.71017921,2.9967215,19.498898,3,0.16666667,0,32,5,18,5,3,0.16666667,27,0,12.466255,9.3625727,7.1378284,8.052042,8.1082258,5.5542607,3.9418883,4.7431822,1,1,0.77168912,7,0,-0.7808696,-0.45803505,0.092778288,2.6591606,-1.1839178,-0.37206316,0.16467631,2.6542354,-0.52686715,-0.22260906,0.17238839,2.8969407,13.432098,5.3254437,2.2907231,9.5380573,3.6926596,1.5583657,2.0718117,5,2,1,0,0.49200001,-2.28561,6.2138829,0,1,12,1,2,3,0,3.8540001,-3.8540001,1.7960804,-1.7960804,0.18317993,0.15462391,29.857702,21.326929,0,17.238026,25.899061,0,17.440542,26.103939,36.764713,22.301268,0,13.566921,27.407623,0,0.64559996,0.53022653,0.17222945,0.35440001,0.46977344,0.18217057,153.59258,126.14446,40.974545,84.314148,111.76226,43.339603,0.42857143,0.75,3.8540001,-3.8540001,0.17903477,0.14789829,0.32486922,0.42050314,0.42050314,0.67513078,0.57949686,0.25462765,77.288574,100.04053,100.04053,160.61815,137.8662,60.577629,4,0,2,0.17903477,0.14789829,1,0.8811,36.0215,15.347524,47.724434,0,4.4107962,0,0,52.929554,56.605217,55.963009,6.0792398,71.586647,0,40.432297,0,0,109.53477,15.347524,32.100792,75.269997,0.54234898,5.1699252,2.5821307,7.929224,237.90672,303.56134,40.700764,0,0,11.365152,126.46796,43.339603,52.065914,234.25499,455,29,88,0.16572629,0,0.017761702,0,0,0,0,0,0,0,0,0.183488,0,negative
89,n1c(nc(nc1N1CC1)N1CC1)N1CC1,,Source Mulliner,30.441517,0,0,1,1,6,0,6,0,27,0,6,15,6,41.323311,1.530493,0,0,9,0,0,12,0,6,0,0,0,1.4704401,-2.1420934,-0.37921357,0.37499624,2.669111,-2.1958041,-0.43178469,0.42258936,2.553546,-1.8086842,-0.14406028,0.52587664,2.9569302,23.018484,3,0.16666667,6,30,0,18,2,3,0.16666667,24,0,9.828063,8.4259224,5.7426405,5.9746914,7.3989797,5.4098277,1.5,1.5,0,0,0.78480625,6,0,-0.73655576,-0.42973989,0.021954335,2.2938099,-0.90453351,-0.49202764,0.081625938,2.2731051,-0.44737878,-0.1312626,0.11965397,2.5681663,9.0740738,3.2455418,1.3254437,6.6485343,2.3198776,0.9283002,1.0282524,6,0,1,0,-1.7359999,-2.48417,5.2098036,0,1,15,1,4,3,0,3.3599999,-3.3599999,1.2800977,-1.2800977,0.16386901,0.18751815,130.33858,0,0,0,47.044724,0,0,0,0,0,17.047728,0,0,0,0.758039,0.087680079,0,0.24196097,0.9123199,0.24196097,147.38631,17.047728,0,47.044724,177.3833,47.044724,0.33333334,0.5,3.3599999,-3.3599999,0.21428572,0.18452381,0.67035896,0.49478561,0.087680079,0.32964104,0.50521439,0.24196097,130.33858,96.201675,17.047728,64.092453,98.229355,47.044724,4,1,4,0.21428572,0.18452381,1,-0.66839999,9.372942,50.35659,0,110.63747,0,0,0,0,0,5.6972785,5.6465998,0,50.35659,9.372942,0,5.6972785,0,110.63747,0,47.700001,0.63430953,5.1699252,2.566695,7.5324116,194.43103,260.23877,17.047728,0,0,0,121.79704,47.044724,17.047728,204.237,351,21,90,0.14259,0,0.0014092308,0,0,0,0,0,0,0,0,0.14399923,0,negative
90,O=C1N(C)C(=O)N(c2ncn(c12)CC(O)C)C,,Source Mulliner,33.7411,0,0,1,1,4,0,5,0,31,1,5,17,6,54.302948,1.751708,0,0,10,0,0,14,0,4,3,0,0,2.1589923,-2.530441,-0.34591234,0.22050174,2.5381434,-2.63166,-0.21148829,0.37552622,2.5358348,-2.2897813,-0.089467332,0.53188044,2.8025174,24.480898,2,0.11111111,5,32,2,18,4,2,0.11111111,25,0,12.740123,9.9143715,6.8618073,7.3009648,7.930428,5.2207394,1.4855986,1.6522652,1,1,0.79805529,8,0,-0.83213246,-0.4148182,-0.10824602,2.4847364,-1.0014631,-0.33958957,-0.037,2.4597371,-0.52325267,-0.15126662,0.11645257,2.7425303,13.432098,4.9382715,2.2907231,9.7160454,3.4928422,1.5913616,1.9962713,7,1,1,0,-0.83600003,-0.81300002,5.953898,0,1,10,1,2,2,0,3.4660001,-3.4649999,2.0205643,-2.0205643,0.16483915,0.19316398,84.865852,52.130337,4.2653861,17.890114,10.324173,12.949531,17.440542,18.747677,0,0,0,19.249496,13.566921,7.7675405,0.68634659,0.22890505,0.15657538,0.31365341,0.77109492,0.15707804,177.89937,59.331635,40.583958,81.298203,199.86594,40.714245,0.5,1,3.4660001,-3.4649999,0.20628966,0.1962482,0.36819258,0.18242265,0.18242265,0.63180745,0.81757736,0.44938478,95.434624,47.283508,47.283508,163.76295,211.91406,116.47944,4,0,2,0.20628966,0.1962482,1,0.17209999,28.509541,31.897676,6.4686494,0,26.618963,65.794373,0,16.78553,0,77.955727,6.0005298,47.724434,47.194164,3.1243138,9.2253971,2.3279202,35.225109,10.088739,99.120392,78.669998,0.54234898,5.1699252,2.7426751,7.902792,259.19757,298.53442,32.816418,0,0,0,132.66495,66.371155,46.383339,238.24699,473,29,90,0.051526908,0,0.095468313,0,0,0,0,0,0,0,0,0.14699522,0,negative
91,O(C(=O)c1ccccc1)CCCN1CCCCC1C,,Source Mulliner,46.200237,0,0,1,2,2,0,6,0,42,0,2,19,15,56.435406,1.3437002,0,0,16,0,0,23,0,1,2,0,0,1.5545189,-2.8172135,-0.55866355,0.61650985,2.7285647,-2.8239586,-0.45574713,0.71395683,2.7740421,-2.5452478,-0.42426836,0.75635499,2.9952438,29.997761,5,0.25,6,43,1,20,4,6,0.30000001,36,0,13.501789,11.677559,10.413849,11.217332,9.2708569,7.23386,5.6462822,6.6354284,1,1,0.67187434,12,0,-0.85575593,-0.37775108,0.06585639,2.6515265,-0.95242381,-0.2482751,0.14673613,2.6901357,-0.52617359,-0.19232073,0.16909905,2.8829782,15.39,8.3232002,5.1199999,12.825631,6.8613009,4.1850004,4.6316061,3,0,1,0,3.602,-2.9476299,7.7954578,0,1,12,1,2,7,0,2.5599999,-2.5599999,1.3462398,-1.3462398,0.21824478,0.23130307,86.792999,44.808994,0,0,0,14.708499,0,82.553749,45.466026,0,0,0,13.566921,2.503756,0.89401144,0.49617761,0.055339616,0.10598855,0.50382239,0.050648935,259.62177,144.09045,16.070677,30.779177,146.3105,14.708499,0.5,1,2.5599999,-2.5599999,0.24765626,0.31640625,0.74083734,0.26633933,0.055339616,0.25916266,0.73366064,0.20382303,215.13986,77.3452,16.070677,75.261078,213.05576,59.190403,6,0,2,0.24765626,0.31640625,1,3.1078999,0,10.869778,14.981856,57.805416,27.047791,0,0,88.215919,75.473625,33.326015,7.6227498,34.862103,3.1243138,0,7.1675434,0,163.68954,65.55088,33.326015,29.540001,0.5023343,5.321928,3.3904543,8.1482553,290.40094,389.00876,13.566921,0,0,0,243.25047,17.212255,13.566921,261.36499,854,24,90,0.083795056,0,0.090420261,0,0,0,0,0,0,0,0,0.17421532,0,negative
92,O([N+](=O)[O-])CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],,Source Mulliner,28.158344,0,0,1,2,0,0,0,0,29,0,0,21,9,54.252258,1.8707675,0,0,5,0,0,8,0,4,12,0,0,4.8620753,-2.6543908,-0.11930891,0.043292899,2.7196412,-2.7841763,0.006748653,0.123,2.5944815,-2.4647994,0.1057,0.33669999,2.9104726,16.153656,12,0.60000002,0,28,4,20,4,12,0.60000002,24,0,16.466255,10.016261,3.3284271,3.3284271,9.6660089,4.7598042,1.4142135,1.4142135,0,0,1.1718458,8,0,-0.73041779,-0.30681986,-0.1167071,2.4644818,-0.8751114,-0.21854919,-0.037,2.3676515,-0.54907036,-0.054299999,0.1767,2.6327231,21,10.680473,11.25,17.059776,8.5801792,8.9604549,6.9702826,16,0,1,1,0.61900002,-3.1153901,5.1169848,0,1,0,0,0,12,2,5.244,-5.244,1.6085715,-1.6085715,0.15147977,0.10165856,34.123089,59.805172,0,0,36.922878,0,0,0,0,135.7242,23.609438,0,0,0,0.87276077,0.5490765,0,0.1272392,0.45092353,0.1272392,253.26189,159.33363,0,36.922878,130.85114,36.922878,0.5,1,5.244,-5.244,0.19660564,0.099160947,0.1175909,0.5490765,0.5490765,0.8824091,0.45092353,0.33333263,34.123089,159.33363,159.33363,256.06168,130.85114,96.72805,4,1,0,0.19660564,0.099160947,1,-1.194,0,38.799793,44.875053,287.44507,0,0,0,0,0,0,5.4218602,83.67485,0,203.74004,0,0,0,83.705032,0,220.2,0.43881181,5.321928,2.9794705,8.537672,290.18478,269.77524,0,0,0,0,125.15678,159.33363,0,316.13498,968,24,92,0.24534963,0,0.0054228902,0,0,0,0,0,0,0,0,0.25077251,0,negative
93,ClC(Cl)(Cl)C1OC2C(OC(C(O)CO)C2O)O1,,Source Mulliner,32.766724,0,0,2,2,6,0,0,0,28,3,9,17,8,52.287529,1.8674117,0,0,8,3,0,11,0,0,6,0,0,2.0121307,-2.5720572,-0.50415212,0.63263017,2.8412414,-2.7712424,-0.57740295,0.68949997,2.6511784,-2.3756659,-0.40497649,0.69290221,3.0200746,19.033278,2,0.11111111,0,29,0,18,5,3,0.16666667,29,0,12.792529,10.639275,4.6712084,4.6712084,7.8415537,5.9779358,2.0302567,2.0302567,6,6,1.0786638,9,0,-0.79320627,-0.38582695,0.12175242,2.5765126,-0.95686728,-0.46422052,0.14450501,2.4633644,-0.52625132,-0.22410212,0.37058637,2.766119,13.432098,4.5918369,2.4197531,17.099779,5.9346814,3.1648326,5.9695144,6,3,1,0,-0.35392001,-1.87774,5.8268261,1,1,9,1,2,2,0,4.5900002,-4.5900002,2.3917677,-2.3917677,0.10071361,0.16405271,0,49.074383,19.619715,11.154908,42.127426,0,0,0,88.745842,0,0,0,0,30.813889,0.6980108,0.49499723,0.12757464,0.30198923,0.5050028,0.17441458,168.59485,119.55973,30.813889,72.941315,121.97643,42.127426,0.44444445,0.80000001,4.5900002,-4.5900002,0.18954249,0.14814815,0.14127527,0.49499723,0.49499723,0.85872471,0.5050028,0.36372751,34.123089,119.55973,119.55973,207.41307,121.97643,87.85334,5,1,2,0.18954249,0.14814815,1,-0.46290001,76.155678,0,75.927269,20.926258,0,0,0,0,0,117.44593,5.7796402,32.999664,76.155678,0,42.927601,0,0,20.926258,117.44593,88.379997,0.54234898,5.1699252,2.9250762,7.8645682,241.53616,286.95596,7.5112681,0,0,0,144.6384,29.416998,48.212032,309.52899,507,26,92,0.48142698,0,0.034342643,0,0,0,0,0,0,0,0,0.5157696,0,negative
94,O(CCC)c1cc(N)ccc1C(OCCN(CC)CC)=O,,Source Mulliner,50.102619,1,0,0,1,3,0,6,0,47,1,4,21,15,68.099358,1.4489225,0,0,16,0,0,26,0,2,3,0,0,2.4007556,-2.6683664,-0.18296187,0.10190474,2.5714321,-2.7461119,-0.034963742,0.24261266,2.5424573,-2.3931372,0.069177993,0.19865756,2.8359523,34.533382,9,0.42857143,6,47,1,21,6,10,0.47619048,40,0,15.664926,13.224,10.974691,11.673362,10.116922,7.5364351,5.109354,5.92098,0,0,0.6874572,12,0,-0.8558929,-0.35404104,-0.058095258,2.5193338,-1.3343472,-0.26081485,0.049753185,2.5642383,-0.52388632,-0.11050882,-0.016938306,2.767518,19.047619,10.680473,6.7429762,15.744579,8.7387896,5.4740343,6.5518365,5,2,1,0,2.6800001,-2.6191599,8.4618139,1,1,6,1,1,9,0,3.5220001,-3.523,1.8248116,-1.8248116,0.16240259,0.18844295,92.403435,70.427345,17.238026,0,0,14.708499,0,71.850677,56.243034,0,0,0,13.566921,11.658631,0.88527882,0.44045037,0.072467111,0.11472119,0.55954963,0.042254075,308.16251,153.31926,25.225552,39.934052,194.77731,14.708499,0.5,1,3.5220001,-3.523,0.18001136,0.25546411,0.63615948,0.17808352,0.072467111,0.36384052,0.82191646,0.2913734,221.44493,61.990265,25.225552,126.65164,286.10629,101.42609,6,0,1,0.18001136,0.25546411,1,2.5562,43.897076,10.869778,10.999887,97.171249,27.047791,0,0,52.929554,18.868406,107.97822,8.4710903,34.862103,14.124202,0,8.4290028,2.7567475,104.69514,104.91672,99.978043,64.790001,0.45371634,5.3923173,3.3957899,8.477211,348.09656,428.23758,16.070677,0,0,17.742489,273.8414,17.212255,33.813168,294.39499,1058,28,94,0.19578795,0,0.078808241,0,0,0,0,0,0,0,0,0.27459618,0,negative
95,O(C(=O)C1(CCCN(CC1)C)c1ccccc1)CC,,Source Mulliner,46.200237,1,0,0,1,2,0,6,0,42,0,2,19,15,56.435406,1.3437002,0,0,16,0,0,23,0,1,2,0,0,2.1536014,-2.6354067,-0.41224745,0.43634945,2.7454512,-2.6934879,-0.33642361,0.5056684,2.755182,-2.3956194,-0.25583264,0.59588784,2.995616,29.997761,3,0.15000001,6,43,1,20,3,4,0.2,36,0,13.717332,11.893103,10.629392,11.432875,9.1875057,7.1014895,5.3248973,6.3080606,1,1,0.67187434,8,0,-0.86097139,-0.38022229,-0.037341155,2.816864,-0.95272082,-0.26872855,0.02899847,2.8517444,-0.52486461,-0.17012131,0.10236622,3.0573981,15.39,7.1358023,3.5555556,12.825631,5.8824596,2.9062502,3.9708555,3,0,1,0,3.477,-2.5564499,7.7734218,0,1,13,1,2,6,0,2.7030001,-2.704,1.364169,-1.364169,0.19996215,0.2307677,68.246178,44.808994,0,0,0,14.708499,0,96.683495,61.274521,0,0,0,13.566921,2.503756,0.8980121,0.57665044,0.053250775,0.10198792,0.42334959,0.04873715,271.01318,174.02869,16.070677,30.779177,127.76367,14.708499,0.5,1,2.7030001,-2.704,0.24380319,0.29955623,0.68404168,0.26360419,0.053250775,0.31595832,0.73639578,0.26270753,206.43855,79.553734,16.070677,95.353806,222.23863,79.283134,4,0,2,0.24380319,0.29955623,0.47368422,2.6032,0,10.869778,34.862103,57.805416,3.185575,32.897186,0,88.215919,56.605217,33.326015,7.6100998,34.862103,3.1243138,0,3.185575,0,144.82114,65.55088,66.223206,29.540001,0.5023343,5.321928,2.8125255,8.2438173,301.79236,389.00876,13.566921,0,0,0,254.64189,17.212255,13.566921,261.36499,647,33,94,0.040780336,0,0.17223272,0,0,0,0,0,0,0,0,0.21301305,0,negative
96,O1C(CO)C(O)C(O)C1Nc1ncnc(N)c1N=C,,Source Mulliner,36.309895,0,0,2,4,7,0,6,0,34,5,12,19,5,61.541458,1.8100429,0,0,10,0,0,15,0,5,4,0,0,1.9681761,-2.5156753,-0.66092718,0.74057806,2.7714369,-2.7311437,-0.71216279,0.57849854,2.5744767,-2.3218064,-0.44792289,0.82946998,2.9674881,22.274105,4,0.2,6,35,1,20,4,4,0.2,28,0,13.991199,9.9698448,5.8009648,6.4556656,9.0789175,5.5430746,1.9082483,2.0749149,4,4,0.84134543,9,0,-0.7948581,-0.45916724,0.17896104,2.5358744,-1.3347422,-0.46168697,0.054200001,2.4743907,-0.52598888,-0.24075082,0.23290342,2.7618988,15.39,6.6352043,3.1911356,11.910937,5.056282,2.402441,3.16974,9,6,1,1,-3.0450001,0.14977001,6.398159,1,1,12,0,2,5,2,6.2379999,-6.2379999,2.7512443,-2.7512443,0.076352075,0.14261425,0,49.074383,104.55076,0,30.972517,0,0,26.79228,0,0,0,11.502043,12.333695,25.806377,0.69116962,0.29281613,0.19017632,0.30883041,0.70718384,0.11865408,180.41742,76.434395,49.642117,80.614632,184.59766,30.972517,0.44444445,0.80000001,6.2379999,-6.2379999,0.10403976,0.14427701,0.17272985,0.19017632,0.19017632,0.82727015,0.80982369,0.63709384,45.088024,49.642117,49.642117,215.94403,211.38994,166.30191,5,0,2,0.10403976,0.14427701,1,-1.7582,109.05286,51.58181,68.117622,20.926258,0,16.78553,0,16.78553,0,7.4125876,6.70365,10.999887,126.51227,0,25.44577,25.423338,49.682716,20.926258,31.671967,146.11,0.5023343,5.321928,3.0088553,8.2102137,261.03204,320.03619,19.551485,0,0,23.425066,54.133583,94.020638,83.677315,269.26099,700,30,96,0.035619386,0,0.041059118,0,0,0,0,0,0,0,0,0.0766785,0,negative
97,Fc1cc2c(OCCC23NC(=O)NC3=O)cc1,,Source Mulliner,30.524137,1,1,0,0,3,0,6,0,26,2,5,17,10,48.873474,1.8797489,0,0,11,0,1,9,0,2,3,0,0,1.8806942,-2.5780938,-0.62370807,0.58557975,2.695914,-2.6205404,-0.48812738,0.78611976,2.6748395,-2.3417218,-0.4208706,0.77462959,2.9388525,16.193863,0,0,6,28,2,19,2,0,0,20,0,12.043606,8.7489738,6.1462646,6.9222851,8.1158276,5.1816173,3.0915873,3.8972301,1,1,0.86851996,7,0,-0.79541534,-0.45810664,0.068977177,2.5448353,-1.1954967,-0.37896952,0.24305329,2.5673261,-0.50953138,-0.2190164,0.16627213,2.7937901,12.055402,4.2806182,1.8655562,8.5273104,2.955832,1.2635541,1.4826645,5,2,1,0,0.89499998,-2.6043501,5.6763954,0,1,16,1,3,0,0,3.506,-3.507,1.7337711,-1.7337711,0.18669274,0.19854234,19.440624,44.736744,9.0208454,17.238026,0,12.949531,17.440542,36.764713,0,0,0,25.475557,13.703812,2.6406472,0.63788319,0.39408413,0.20971766,0.36211681,0.60591584,0.15239915,127.20095,78.584724,41.820015,72.210091,120.82631,30.390074,0.42857143,0.75,3.506,-3.507,0.19680548,0.20815513,0.53618026,0.40515944,0.14999862,0.46381971,0.59484053,0.31382111,106.92027,80.793266,29.911381,92.490776,118.61777,62.579391,4,0,3,0.19680548,0.20815513,1,0.9544,47.021389,10.088739,32.983234,20.926258,3.185575,0,0,52.929554,18.868406,44.065758,5.4981399,47.724434,25.960001,45.142521,8.4290028,0,71.797958,31.014997,0,67.43,0.56150466,5.2479277,2.5825505,7.9207172,199.41104,271.9592,29.637598,0,0,11.365152,116.88899,30.390074,41.00275,236.202,445,30,96,0.10846473,0,0.018570967,0,0,0,0,0,0,0,0,0.12703569,0,negative
98,O1CCN(CC1)CCCOc1ccc(OCCCC)cc1,,Source Mulliner,51.429413,0,0,1,2,4,0,6,0,48,0,4,21,17,65.454483,1.3636351,0,0,17,0,0,27,0,1,3,0,0,1.4503307,-2.7310975,-0.49263602,0.42785856,2.6519158,-2.8311462,-0.44224408,0.55031759,2.638227,-2.4637537,-0.293109,0.61983389,2.9079285,37.244591,9,0.40909091,6,49,0,22,5,9,0.40909091,43,0,14.752866,13.052427,11.380469,12.054195,10.381341,8.0401058,5.5284739,6.3400998,0,0,0.67670494,16,0,-0.84913993,-0.37533918,-0.063327521,2.552927,-0.95864248,-0.29538208,0.10536861,2.602705,-0.528346,-0.18275414,0.10349301,2.7899454,17.355371,10.680473,7.1999998,15.432723,9.4385099,6.3325286,6.9362812,4,0,1,0,3.0999999,-2.92098,8.5441914,0,1,12,1,2,11,1,2.694,-2.6960001,1.6458466,-1.6458466,0.04637878,0.2292088,103.55776,127.90685,0,0,0,0,0,66.422241,27.44899,0,0,0,0,7.5112681,0.97743326,0.3045918,0.022566723,0.022566723,0.69540823,0,325.33585,101.3825,7.5112681,7.5112681,231.46461,0,0.5,1,2.694,-2.6960001,0.10393467,0.30044511,0.67885131,0.1698404,0.022566723,0.32114869,0.8301596,0.29858199,225.95369,56.530884,7.5112681,106.89342,276.31622,99.382149,8,0,2,0.10393467,0.30044511,1,2.9665999,21.999775,3.1243138,10.999887,139.02377,0,0,0,70.572739,56.605217,43.81287,8.4216003,10.999887,25.12409,0,10.486856,0,127.17796,139.02377,33.326015,30.93,0.46827638,5.4594316,3.7377298,8.4119759,332.84711,433.58188,7.5112681,0,0,0,306.11737,0,7.5112681,293.40698,1244,24,96,0.4136962,0,0.10215466,0,0.1,0,0,0,0,0,0,0.61585087,0,negative
99,O(C(=O)c1ccc(N)cc1)CCCN(CCCC)CCCC,,Source Mulliner,55.487789,0,0,2,3,2,0,6,0,52,1,3,22,17,70.157501,1.3491826,0,0,18,0,0,30,0,2,2,0,0,2.1275291,-2.7392879,-0.22754699,0.12392076,2.6461778,-2.7610703,-0.054227654,0.2571432,2.694042,-2.4671688,0.055370249,0.2111042,2.9113548,36.990211,11,0.5,6,52,1,22,10,12,0.54545456,45,0,16.208897,14.014422,12.173362,12.924439,10.668234,8.4198627,6.4855809,7.3805399,0,0,0.65700537,14,0,-0.8593331,-0.37421411,-0.036079243,2.6584976,-1.3342805,-0.26386139,0.054200001,2.7050219,-0.53123873,-0.12381682,0.0015520049,2.8893325,20.045454,12.426036,9.0368605,16.722721,10.271242,7.4200172,7.8074141,4,2,1,0,4.2880001,-3.67555,9.2176819,1,1,6,1,1,11,1,3.3099999,-3.3099999,1.6958472,-1.6958472,0.17325325,0.18361878,115.93891,40.54361,17.238026,0,0,14.708499,0,101.5082,54.89798,0,0,0,13.566921,9.1548758,0.89816463,0.48734745,0.061818425,0.10183534,0.51265252,0.040016919,330.12674,179.12799,22.721796,37.430294,188.42905,14.708499,0.5,1,3.3099999,-3.3099999,0.19154079,0.27190334,0.70291251,0.19518444,0.061818425,0.29708749,0.80481553,0.23526905,258.36044,71.741409,22.721796,109.19659,295.81561,86.474792,7,0,1,0.19154079,0.27190334,1,3.7179,32.897186,10.869778,10.999887,76.244995,27.047791,0,0,70.572739,94.342026,69.408775,9.2009897,34.862103,3.1243138,0,3.185575,2.7567475,197.81195,83.990456,66.652031,55.560001,0.43949699,5.4594316,3.6297283,8.5894871,367.55704,466.43454,13.566921,0,0,17.742489,292.95844,17.212255,31.30941,306.44998,1338,26,96,0.084794119,0,0.14730015,0,0.1,0,0,0,0,0,0,0.33209428,0,negative
100,OC(=O)CN(CC(=O)Nc1c(cccc1C)C)CC(O)=O,,Source Mulliner,42.852276,0,0,2,4,6,0,6,0,39,5,11,21,11,64.159424,1.6451135,0,0,14,0,0,18,0,2,5,0,0,2.5008674,-2.5365319,-0.52045298,0.46333984,2.5504844,-2.7319441,-0.49530768,0.39558631,2.4775534,-2.2793429,-0.30865869,0.59430963,2.7993221,25.191727,7,0.33333334,6,39,3,21,4,8,0.38095239,30,0,15.991199,11.919757,8.8533716,9.7067423,9.7906017,6.3129463,3.804677,4.8626084,0,0,0.77638346,10,0,-0.81197369,-0.48230281,0.084361143,2.4900398,-1.0097597,-0.37317652,0.037110236,2.512924,-0.50172126,-0.22987267,0.20078874,2.7573254,19.047619,9.2091837,7.1999998,14.304854,6.8090858,5.2599206,4.6382375,7,3,1,0,0.55000001,-1.79748,7.6479793,0,1,6,1,1,7,0,5.105,-5.105,2.3636692,-2.3636692,0.11583656,0.13974129,32.291866,77.965446,0,8.6190128,33.597878,29.416998,0,41.912434,36.764713,0,0,0,40.700764,15.671971,0.62331295,0.42610404,0.17786503,0.37668708,0.57389593,0.19882205,197.55348,135.04988,56.372734,119.38761,181.8912,63.014874,0.5,1,5.105,-5.105,0.12908913,0.15866797,0.47124684,0.30780017,0.17786503,0.52875316,0.69219983,0.35088813,149.35748,97.554527,56.372734,167.5836,219.38657,111.21086,5,0,1,0.12908913,0.15866797,1,0.71314001,0,41.884777,71.586647,106.08919,6.37115,0,0,52.929554,0,69.408775,7.62573,71.586647,3.1243138,50.770454,6.37115,20.767498,52.929554,76.068443,66.652031,106.94,0.45371634,5.3923173,3.2210448,8.4980993,316.94107,379.07428,13.566921,0,0,5.6825762,178.25754,42.366531,73.517181,294.30701,1004,27,98,0.056112405,0,0.010885638,0,0,0,0,0,0,0,0,0.066998042,0,negative
101,N12C(C3CC(C4N(C3)CCCC4)C1)CCCC2,,Source Mulliner,45.936619,1,1,0,0,2,0,0,0,43,0,2,17,15,50.514591,1.174758,0,0,15,0,0,26,0,2,0,0,0,1.5611579,-2.9745049,-0.53803438,0.57017809,2.8984683,-3.0064154,-0.48779213,0.63703984,2.8995447,-2.7040098,-0.4224962,0.69783658,3.1641991,32.383381,0,0,0,46,0,20,2,0,0,46,0,11.242276,10.982003,10.087576,10.087576,8.4158163,7.8974652,6.1161566,6.1161566,4,4,0.6500724,8,0,-0.85373276,-0.37838942,0.036453683,3.0925055,-0.9549644,-0.32480195,0.10679341,3.1120698,-0.53041667,-0.23366773,0.13084683,3.3226237,10.88,4.2806182,1.7777778,10.88,4.2806182,1.7777778,2.7395957,2,0,1,0,2.546,-1.54673,6.9370184,0,1,20,1,4,0,0,1.62,-1.62,0.92114866,-0.92114866,0.050542012,0.32434508,143.57661,0,0,0,0,0,0,69.891212,17.402626,0,0,0,0,0,1,0.37810749,0,0,0.62189251,0,230.87045,87.293846,0,0,143.57661,0,0.375,0.60000002,1.62,-1.62,0.16666667,0.5,0.74418026,0,0,0.25581974,1,0.25581974,171.80923,0,0,59.061222,230.87045,59.061222,5,0,4,0.16666667,0.5,0,2.3450999,0,6.2486277,7.9639373,73.758316,8.8215923,0,0,0,132.07884,0,7.0021,0,6.2486277,8.8215923,7.9639373,0,132.07884,73.758316,0,6.48,0.58005506,5.321928,2.7249796,7.892899,230.87045,360.55521,0,0,0,0,209.67368,0,0,234.38699,458,30,98,0.21925014,0,0.014429814,0,0,0,0,0,0,0,0,0.23367995,0,negative
102,O(C(=O)c1ccccc1)c1c2ncccc2ccc1,,Source Mulliner,38.198723,0,0,1,1,2,0,16,0,30,0,2,19,15,43.152969,1.4384323,0,0,16,0,0,11,0,1,2,0,0,1.5565218,-2.2062058,-0.63292855,0.6754362,2.2167804,-2.1567743,-0.53021663,0.77805835,2.3751109,-1.8837681,-0.47379872,0.83702499,2.5361135,16.219276,2,0.095238097,17,32,1,21,1,3,0.14285715,14,0,13.07914,10.114563,8.850853,10.664926,9.3433371,5.9542203,4.8600426,7.0412416,0,0,0.72661555,10,0,-0.74707657,-0.41802114,0.078667328,2.3046308,-0.89852732,-0.2983706,0.16351606,2.4519792,-0.4033348,-0.21372248,0.19206819,2.6156318,13.959184,6.6352043,3.3659606,9.126008,4.2244139,2.0987637,2.0290544,3,0,1,0,3.701,-4.0874801,7.455451,0,1,17,1,3,2,0,2.9219999,-2.9219999,1.2984576,-1.2984576,0.23014237,0.20931329,21.162994,46.919247,15.158071,0,0,14.708499,0,49.019615,73.529427,0,0,0,21.753254,0,0.84948778,0.59567237,0.089796305,0.15051222,0.4043276,0.060715921,205.78935,144.30229,21.753254,36.461754,97.948814,14.708499,0.5,1,2.9219999,-2.9219999,0.21697468,0.21218343,0.82183236,0.59567237,0.089796305,0.17816763,0.4043276,0.088371322,199.0898,144.30229,21.753254,43.161304,97.948814,21.408051,5,0,3,0.21697468,0.21218343,1,3.454,10.999887,24.530994,0,0,27.047791,0,0,198.3633,0,5.2434282,7.3143501,23.862217,27.785418,0,8.4290028,4.7171016,193.64619,7.7454643,0,39.189999,0.51875818,5.3923173,3.0865481,8.1949959,242.2511,343.05487,19.249496,0,0,0,197.95959,17.212255,19.249496,249.269,716,28,98,0.15347871,0,0.14418137,0,0,0,0,0,0,0,0,0.29766008,0,negative
103,O(C(=O)c1ccccc1O)C1CC(CC(C1)C)(C)C,,Source Mulliner,45.235447,0,0,1,2,2,0,6,0,41,1,3,19,15,52.797249,1.2877377,0,0,16,0,0,22,0,0,3,0,0,1.8918391,-2.8555658,-0.43743873,0.5092482,2.8141742,-2.7773836,-0.34143114,0.562962,2.9029512,-2.6083012,-0.29647726,0.63937247,3.061204,26.924555,2,0.1,6,42,1,20,4,3,0.15000001,35,0,14.043606,11.849133,10.585422,11.336499,8.8718109,6.8623576,5.9948006,6.9006133,2,2,0.69106847,9,0,-0.79870653,-0.33047235,0.031238949,2.7784219,-0.83360249,-0.21437876,0.080863491,2.8674502,-0.53202182,-0.16429709,0.1377293,3.0023284,15.39,6.1854935,4.2314048,12.825631,5.0990644,3.458678,3.4420376,3,1,1,0,4.631,-4.4214602,7.5104203,0,1,12,1,2,4,0,2.132,-2.132,1.4682688,-1.4682688,0.20198047,0.24454175,68.246178,36.898918,0,0,10.324173,14.708499,0,50.613747,80.752838,0,0,0,13.566921,10.271297,0.82875305,0.54384822,0.083530739,0.17124693,0.45615178,0.087716192,236.51169,155.2048,23.838217,48.870888,130.17776,25.032671,0.44444445,0.80000001,2.132,-2.132,0.29737335,0.26735461,0.81156588,0.25529882,0.083530739,0.18843414,0.74470121,0.10490339,231.60675,72.857834,23.838217,53.775818,212.52473,29.937601,5,0,2,0.29737335,0.26735461,1,3.7637999,25.385227,7.7454643,17.468536,0,31.458588,0,0,70.572739,56.605217,105.22147,7.4106302,34.862103,25.385227,4.4107962,14.897653,0,127.17796,7.7454643,99.978043,46.529999,0.5023343,5.321928,3.047684,8.1995773,285.38257,379.62808,13.566921,0,0,0,220.21893,17.212255,27.133842,262.349,718,27,98,0.17454088,0,0.047804255,0,0,0,0,0,0,0,0,0.22234513,0,negative
104,OC(=O)c1ccccc1N=Nc1ccc(N(C)C)cc1,,Source Mulliner,41.305897,0,0,2,3,4,0,12,0,35,2,6,20,14,55.563301,1.5875229,0,0,15,0,0,15,0,3,2,0,0,1.7281768,-2.470777,-0.60275865,0.65626234,2.3461699,-2.5368612,-0.51173455,0.73852432,2.4266994,-2.1454921,-0.4317444,0.80471933,2.6727488,20.656105,4,0.19047619,12,36,2,21,4,4,0.19047619,22,0,14.53517,11.315905,9.1188021,10.543606,9.575387,6.0916958,3.8987174,5.6161566,0,0,0.730358,11,0,-0.84288627,-0.41176289,0.076236278,2.3111722,-0.98069835,-0.29754624,0.15741396,2.4764183,-0.47984457,-0.20517649,0.1825992,2.6138055,16.371881,7.8520408,4.7647057,11.056005,5.1819611,3.0917506,2.8645892,5,1,1,0,3.5020001,-3.17449,7.7472682,1,1,13,1,2,4,0,3.6159999,-3.6159999,1.5318744,-1.5318744,0.19149993,0.21374996,32.291866,49.730728,0,0,10.324173,14.708499,0,120.00681,24.509808,18.842079,0,0,13.566921,7.7675405,0.84107155,0.63305622,0.073126227,0.15892848,0.36694378,0.085802257,245.38129,184.69315,21.334461,46.367134,107.05527,25.032671,0.45454547,0.83333331,3.6159999,-3.6159999,0.17533186,0.23174779,0.68176514,0.47374985,0.073126227,0.31823483,0.52625012,0.24510862,198.90392,138.21577,21.334461,92.844513,153.53265,71.510048,6,1,2,0.17533186,0.23174779,1,3.8662,3.1243138,7.7454643,0,25.385227,27.047791,99.120392,0,141.14548,0,8.2702427,7.83463,23.862217,33.326015,28.509541,3.185575,8.2702427,141.14548,7.7454643,65.794373,65.260002,0.48464775,5.3923173,3.3335979,8.3147802,291.74841,368.72876,18.842079,0,0,0,216.57407,14.708499,45.975922,269.30399,914,28,98,0.15604131,0,0.060354434,0,0,0,0,0,0,0,0,0.21639574,0,negative
105,OC(C(N(C\C=C\c1ccccc1)C)C)c1ccccc1,,Source Mulliner,50.678238,0,0,1,2,2,0,12,0,44,1,3,21,19,55.462444,1.2605101,0,0,19,0,0,23,0,1,1,0,0,1.6493498,-2.6746588,-0.63249558,0.68976182,2.6093564,-2.7215562,-0.53807992,0.76582122,2.6138949,-2.4036198,-0.49042207,0.83424515,2.8702745,27.12376,6,0.27272728,12,45,1,22,7,6,0.27272728,32,0,15.07914,12.684438,11.79001,13.501789,10.18154,7.330822,6.0509825,8.2852583,2,2,0.64634228,13,0,-0.849388,-0.3880839,0.079614662,2.5969408,-0.95287961,-0.26386139,0.15575852,2.6704903,-0.52190793,-0.21177956,0.18961634,2.8613427,17.355371,9.2091837,5.6055365,13.097578,6.8442225,4.117116,4.268702,2,1,1,0,4.276,-3.6547201,8.89855,0,1,13,1,2,6,0,3.5999999,-3.5999999,1.5006052,-1.5006052,0.14014304,0.25698501,54.726761,60.354946,0,0,10.324173,0,0,46.403446,147.05885,0,0,0,0,7.7675405,0.94461197,0.61606807,0.023780437,0.055388045,0.38393193,0.031607606,308.54401,201.22983,7.7675405,18.091713,125.40588,10.324173,0.46153846,0.85714287,3.5999999,-3.5999999,0.11777778,0.22499999,0.7709114,0.48076472,0.061299004,0.2290886,0.51923525,0.16778961,251.80719,157.03493,20.022444,74.828522,169.60078,54.806076,7,0,2,0.11777778,0.22499999,1,3.8492,25.385227,3.1243138,3.9819686,18.439579,6.37115,32.897186,0,194.07503,24.111834,33.326015,8.9080801,0,28.509541,0,16.821768,0,194.07503,36.082764,66.223206,23.469999,0.46827638,5.4594316,3.4734824,8.452713,326.63571,435.37146,0,0,0,0,292.88449,0,13.566921,281.39899,1088,28,100,0.33454275,0,0.20603418,0,0,0,0,0,0,0,0,0.54057693,0,negative
106,OC(=O)CN(CC(=O)Nc1ccc(cc1)C(C)C)CC(O)=O,,Source Mulliner,45.945862,0,0,3,5,6,0,6,0,42,5,11,22,12,67.825768,1.6148993,0,0,15,0,0,20,0,2,5,0,0,2.3581946,-2.544322,-0.5407728,0.4656499,2.5497663,-2.7316411,-0.51702708,0.39627945,2.6436296,-2.281801,-0.32209581,0.61542869,2.7980103,27.378139,8,0.36363637,6,42,3,22,4,9,0.40909091,33,0,16.698307,12.574457,9.5080719,10.413849,10.273765,6.8336725,4.3254032,5.3457718,0,0,0.76414216,12,0,-0.81387323,-0.46090016,0.088723861,2.4967856,-1.0095614,-0.34813347,0.039972242,2.5508139,-0.51803148,-0.24016456,0.20443828,2.7615979,20.045454,9.9881096,8.4444447,15.267476,7.5011187,6.277329,5.2055979,7,3,1,0,1.101,-2.9809,8.1122189,0,1,6,1,1,8,0,5.1110001,-5.1110001,2.4324059,-2.4324059,0.11256316,0.13579237,36.557255,82.230835,0,8.6190128,33.597878,29.416998,0,26.718348,62.005161,0,0,0,40.700764,15.671971,0.64416951,0.43245414,0.16801691,0.35583049,0.56754583,0.18781357,216.13062,145.09624,56.372734,119.38761,190.42198,63.014874,0.5,1,5.1110001,-5.1110001,0.12893759,0.1584817,0.50052309,0.32070059,0.16801691,0.49947688,0.67929941,0.33145997,167.93463,107.60089,56.372734,167.5836,227.91733,111.21086,6,0,1,0.12893759,0.1584817,1,1.2197,0,41.884777,71.586647,106.08919,3.185575,0,4.4107962,70.572739,0,69.408775,8.0872297,71.586647,3.1243138,50.770454,7.5963712,20.767498,70.572739,76.068443,66.652031,106.94,0.43949699,5.4594316,3.4671946,8.6045914,335.51822,403.50345,13.566921,0,0,5.6825762,194.06602,42.366531,73.517181,308.33398,1224,27,102,0.051578008,0,0.024939934,0,0,0,0,0,0,0,0,0.07651794,0,negative
107,O(C(=O)C1(CCCC1)c1ccccc1)CCN(CC)CC,,Source Mulliner,52.387409,0,0,1,2,2,0,6,0,48,0,2,21,17,62.637589,1.3049498,0,0,18,0,0,27,0,1,2,0,0,1.8811178,-2.6713243,-0.41133898,0.43635511,2.7746172,-2.7499216,-0.33454558,0.50564426,2.8580756,-2.3974409,-0.25548694,0.59629822,3.0184815,34.37059,7,0.31818181,6,49,1,22,6,8,0.36363637,42,0,15.131546,13.307316,12.043606,12.847089,10.225511,8.1776104,6.5320039,7.5151672,0,0,0.6609745,11,0,-0.85593915,-0.37487605,-0.037942678,2.7624476,-0.95873815,-0.26493838,0.029058846,2.8153307,-0.53139472,-0.16843496,0.1013146,3.0016649,17.355371,8.5850182,4.260355,14.732832,7.2243896,3.5611694,5.0683675,3,0,1,0,4.2600002,-3.7123301,8.7073507,0,1,11,1,2,8,0,2.7030001,-2.704,1.4938359,-1.4938359,0.18260773,0.2096979,98.500046,44.808994,0,0,0,14.708499,0,45.995815,116.1725,0,0,0,13.566921,2.503756,0.90846521,0.53006852,0.047792908,0.091534808,0.46993151,0.0437419,305.47736,178.239,16.070677,30.779177,158.01753,14.708499,0.45454547,0.83333331,2.7030001,-2.704,0.24380319,0.29955623,0.74630249,0.23658644,0.047792908,0.25369751,0.76341355,0.2059046,250.9491,79.553734,16.070677,85.307442,256.70279,69.236763,6,0,2,0.24380319,0.29955623,1,3.3834,0,10.869778,34.862103,76.244995,3.185575,0,0,88.215919,75.473625,66.652031,8.5334997,34.862103,3.1243138,0,3.185575,0,163.68954,83.990456,66.652031,29.540001,0.46827638,5.4594316,3.2613184,8.4843903,336.25653,437.8671,13.566921,0,0,0,286.25888,17.212255,13.566921,289.41901,981,31,102,0.058712989,0,0.043564085,0,0.1,0,0,0,0,0,0,0.20227708,0,negative
108,O1c2c(OC1)cc1N(C=C(C(O)=O)C(=O)c1c2)CC,,Source Mulliner,35.324722,0,0,1,1,5,0,6,0,30,2,7,19,10,49.437614,1.6479205,0,0,13,0,0,11,0,1,5,0,0,1.8135222,-2.505249,-0.55857283,0.54916537,2.4669187,-2.5311003,-0.50166774,0.61154771,2.5366578,-2.2071381,-0.34530795,0.77059937,2.7737236,19.753277,2,0.095238097,6,32,3,21,3,2,0.095238097,23,0,13.568549,10.173685,7.6462646,8.5769854,9.1133919,5.8159695,3.4004824,4.4150147,0,0,0.82593954,8,0,-0.81905925,-0.45809567,0.036845941,2.4851685,-0.94708073,-0.40246764,0.12154879,2.5708659,-0.50731063,-0.20792,0.18749018,2.7715211,13.959184,5.4131112,2.3801653,10.217178,3.887219,1.6838611,2.0903375,6,1,1,0,1.0700001,-2.32635,6.5003552,0,1,15,1,3,2,0,3.4330001,-3.4349999,1.8308595,-1.8308595,0.16163389,0.17880903,60.17326,21.326929,19.125578,21.201273,18.782692,14.708499,0,24.509808,18.747677,0,0,0,27.133842,12.775052,0.69222295,0.34872848,0.16734369,0.30777702,0.65127152,0.14043334,165.08453,83.166382,39.908894,73.400085,155.31824,33.491192,0.5,1,3.4330001,-3.4349999,0.20565103,0.18922853,0.5480057,0.34033483,0.16734369,0.4519943,0.65966517,0.28465059,130.69093,81.164619,39.908894,107.79369,157.31999,67.884789,4,0,3,0.20565103,0.18922853,1,1.4064,25.12409,13.433075,23.862217,66.808914,27.047791,3.185575,0,52.500725,0,46.569618,6.5634298,47.724434,21.999775,28.509541,16.858006,2.7567475,52.500725,54.856766,33.326015,76.07,0.51875818,5.3923173,2.8079257,8.2348337,238.48462,316.28586,18.574432,0,0,0,129.65813,51.475471,45.708275,261.233,629,33,104,0.1728972,0,0.034243546,0,0,0,0,0,0,0,0,0.20714076,0,negative
109,O(C)c1c(OC)cc(cc1OC)C(=O)NCCCCCC(O)=O,,Source Mulliner,49.408237,0,0,2,3,6,0,6,0,46,3,9,23,14,70.53215,1.5333076,0,0,16,0,0,23,0,1,6,0,0,2.3370676,-2.6355519,-0.54504842,0.44740984,2.6019363,-2.6527383,-0.50896877,0.39948982,2.7012799,-2.3891156,-0.30388927,0.59152353,2.8460469,33.467762,10,0.43478259,6,46,2,23,7,11,0.47826087,38,0,17.242277,13.67869,10.690234,11.413849,11.027606,7.3307796,4.2582541,5.0412416,0,0,0.75260538,14,0,-0.83850867,-0.45966074,-0.049750935,2.5155458,-1.1608421,-0.38705954,0.037727188,2.5999448,-0.52821016,-0.21964887,0.14167304,2.7646646,21.043478,11.536266,7.1836734,16.957361,9.1989136,5.6826377,6.7821431,7,2,1,0,1.56548,-2.16522,8.5924816,0,1,6,1,1,10,0,3.9059999,-3.9089999,2.4132814,-2.4132814,0.10756624,0.14585184,141.74901,46.919247,25.375559,8.6190128,10.324173,27.65803,0,41.912434,8.701313,0,0,0,27.133842,15.4157,0.77238595,0.26331571,0.12026156,0.22761405,0.73668426,0.10735249,273.27658,93.163292,42.549541,80.531746,260.64502,37.982204,0.5,1,3.9059999,-3.9089999,0.16871479,0.18674853,0.4987793,0.18953581,0.12026156,0.5012207,0.8104642,0.38095915,176.47226,67.059349,42.549541,177.33606,286.74896,134.78651,7,0,1,0.16871479,0.18674853,1,2.0871999,51.010414,13.004248,23.862217,43.824806,27.047791,106.1516,0,35.286369,75.473625,15.730285,8.4534998,47.724434,32.999664,43.395977,18.915859,0,110.75999,31.443827,106.1516,94.089996,0.42622864,5.523562,3.6081007,8.7124567,353.80832,432.31287,21.07819,0,0,5.6825762,249.70985,27.65803,53.894608,325.36099,1426,32,104,0.15381014,0,0.08399798,0,0,0,0,0,0,0,0,0.23780812,0,negative
110,OCc1cc2c([nH]cc2\C=N\N\C(=N\CCCCC)\N)cc1,,Source Mulliner,49.798241,0,0,2,4,3,0,9,0,45,4,7,22,14,67.481827,1.4995961,0,0,16,0,0,23,0,5,1,0,0,1.6061131,-2.6152744,-0.51946884,0.62511402,2.5643752,-2.6054144,-0.44956321,0.63342381,2.7008572,-2.3704338,-0.34647265,0.79724306,2.8100615,27.12376,7,0.30434781,10,46,2,23,6,8,0.34782609,34,0,15.786246,12.841276,9.9222851,10.957819,10.740713,7.5412626,5.1260443,6.2315116,0,0,0.70547146,15,0,-0.86129028,-0.40731245,0.090127684,2.4390309,-1.3710788,-0.31771958,0.09362153,2.535814,-0.53007668,-0.17452455,0.2206201,2.7380726,18.340265,9.9881096,5.8641977,13.33299,7.1415386,4.1425843,4.328094,6,5,1,0,5.5549998,-3.43257,8.7718229,0,1,12,1,2,8,0,4.2589998,-4.2600002,2.1620026,-2.1620026,0.097585127,0.18058079,79.443344,70.085686,0,34.476051,26.005747,0,0,35.419662,48.405209,0,9.4210396,3.8753545,5.6825762,14.555551,0.8469035,0.35849136,0.073658139,0.15309648,0.64150864,0.079438344,277.25098,117.35939,24.113482,50.119228,210.01083,26.005747,0.46666667,0.875,4.2589998,-4.2600002,0.12913829,0.19953051,0.52495718,0.29943129,0.15317076,0.47504285,0.70056868,0.32187209,171.85533,98.024887,50.143547,155.51488,229.34532,105.37133,8,0,2,0.12913829,0.19953051,1,2.355,76.170639,1.8990928,33.999886,18.439579,6.37115,33.448536,0,74.861008,56.605217,54.252274,9.1170597,0,58.833763,34.673759,6.37115,37.614288,147.67538,20.338671,50.540371,98.790001,0.4530769,5.523562,3.644762,8.5694399,327.37021,427.22351,15.103616,0,0,32.846104,200.24208,35.981079,61.516644,301.39398,1306,28,104,0.18449229,0,0.31817609,0,0,0,0,0,0,0,0,0.50266838,0,negative
111,OC(C1NCCCC1)(c1ccccc1)c1ccccc1,,Source Mulliner,47.584652,0,0,1,2,2,0,12,0,41,2,4,20,18,52.362316,1.2771297,0,0,18,0,0,21,0,1,1,0,0,1.7983508,-2.776273,-0.64541602,0.69553465,2.7282052,-2.8287222,-0.53807992,0.76714957,2.7649686,-2.5141532,-0.49886355,0.84383905,2.9852736,23.617348,3,0.13636364,12,43,0,22,4,3,0.13636364,31,0,13.838653,11.626493,10.67928,12.131546,9.8155155,7.3841262,6.5182905,8.4072666,1,1,0.66621125,8,0,-0.83884621,-0.38926771,0.079521112,2.7779448,-1.1533781,-0.27531976,0.15610953,2.8570459,-0.52313912,-0.21605732,0.19305076,3.037904,14.917356,6.8400002,3.1224489,11.588001,5.2373018,2.3656602,3.0344927,2,2,1,0,4.0630002,-3.44489,8.2742558,0,1,18,1,3,5,0,3.3670001,-3.368,1.427897,-1.427897,0.14787325,0.26452854,41.534435,42.653858,8.6190128,0,10.324173,0,0,35.012032,131.25035,0,0,0,0,7.9044313,0.93426353,0.62808472,0.028505156,0.065736443,0.37191531,0.037231289,259.0697,174.16681,7.9044313,18.228603,103.13148,10.324173,0.5,1,3.3670001,-3.368,0.16839917,0.26722091,0.84426194,0.48637351,0.028505156,0.15573807,0.51362646,0.12723292,234.1124,134.87054,7.9044313,43.185902,142.42775,35.281471,4,0,3,0.16839917,0.26722091,0.050000001,3.3761001,43.395977,0,3.9819686,18.439579,6.37115,0,0,176.43184,56.605217,0,8.1641502,0,25.385227,18.01075,10.353119,0,233.03706,18.439579,0,32.259998,0.49991596,5.4594316,2.8197358,8.3965721,277.29831,401.33215,0,0,0,0,236.92656,0,19.249496,267.37198,730,33,104,0.12098453,0,0.029631885,0,0,0,0,0,0,0,0,0.15061642,0,negative
112,S(O)(=O)(=O)C1N(c2cc(O)c(N=NC(=O)N)cc2C1)C,,Source Mulliner,36.911514,0,0,3,4,7,0,6,0,32,5,12,20,9,64.151527,2.0047352,0,0,10,0,0,12,0,4,5,0,1,2.0066044,-2.4949172,-0.604671,0.63868326,2.7187464,-2.6935718,-0.52955621,0.72347558,2.6229608,-2.2466087,-0.42073652,0.85780114,2.9740381,23.192484,3,0.14285715,6,33,2,21,4,3,0.14285715,25,0,15.076985,11.202065,5.9391575,6.585422,9.1973963,6.9639707,2.4165022,3.1161563,1,1,0.92138392,10,0,-0.79512632,-0.44690782,0.063012443,2.5561473,-1.3701404,-0.41008663,0.12633449,2.6060112,-0.49470031,-0.18912528,0.2596176,2.8233473,16.371881,6.0117188,3.6213019,13.373289,4.8547244,2.8999226,3.2461815,9,4,1,0,-0.51700002,-1.4389499,6.8082771,0,1,11,1,2,2,1,5.5570002,-5.5580001,2.1772439,-2.1772439,0.16426906,0.16424724,51.265171,39.069042,15.158071,21.503412,10.324173,5.1220222,17.440542,26.718348,9.4210396,9.4210396,0,45.583443,0,24.627541,0.62598842,0.41998839,0.25470707,0.37401155,0.58001161,0.11930448,172.55612,115.77141,70.210983,103.09772,159.88243,32.886738,0.5,1,5.5570002,-5.5580001,0.24797553,0.15077366,0.36575368,0.41998839,0.28888413,0.63424629,0.58001161,0.34536216,100.82141,115.77141,79.632027,174.83243,159.88243,95.200409,5,0,2,0.24797553,0.15077366,1,0.19507,84.337479,53.001644,10.930276,0,3.185575,85.091606,0,35.286369,0,34.619141,6.9239802,72.033905,81.641991,3.1243138,10.776131,38.410683,54.154774,4.8299561,41.480335,145.64999,0.48464775,5.3923173,3.1373777,8.341136,275.65384,325.91733,32.409,0,0,17.742489,114.06672,28.953325,111.74319,300.29498,812,31,106,0.097828977,0,0.042750627,0,0,0,0,0,0,0,0,0.1405796,0,negative
113,OC(=O)CCC(NC(=O)c1ccccc1)C(=O)N(CCC)CCC,,Source Mulliner,54.424618,0,0,2,3,4,0,6,0,50,3,7,24,15,74.922729,1.4984546,0,0,18,0,0,26,0,2,4,0,0,2.6908305,-2.6749125,-0.5160414,0.54174554,2.6438072,-2.7829194,-0.47100857,0.57100761,2.6149147,-2.4061232,-0.36078471,0.66226447,2.8971319,33.937382,11,0.45833334,6,50,3,24,8,12,0.5,41,0,17.949383,14.325914,11.706742,12.664926,11.489601,8.3560905,6.1253738,7.2138734,1,1,0.71415395,11,0,-0.85236669,-0.37707946,0.073750578,2.6937673,-1.1620368,-0.32491913,0.10820389,2.6723084,-0.52522135,-0.21280146,0.18098782,2.9317253,22.041666,12.368889,8.297143,16.796398,9.3058052,6.1851621,6.5126672,6,2,1,0,2.595,-2.73508,9.4133596,0,1,6,1,1,10,0,4.5,-4.5,2.3170357,-2.3170357,0.11206874,0.14699519,114.07145,25.592316,3.1459606,8.6190128,23.273705,27.65803,0,50.613747,74.260063,0,0,0,40.700764,7.9044313,0.73516107,0.46157739,0.12932435,0.26483893,0.53842258,0.13551459,276.30255,173.479,48.605194,99.536926,202.36047,50.931732,0.45454547,0.83333331,4.5,-4.5,0.14644444,0.16222222,0.63365597,0.2923581,0.12932435,0.36634403,0.7076419,0.23701969,238.15294,109.87971,48.605194,137.68655,265.95978,89.08136,6,0,1,0.14644444,0.16222222,1,2.2983999,18.01075,21.387344,51.706402,62.264381,27.047791,0,0,88.215919,75.473625,66.652031,9.1728001,71.586647,3.1243138,43.395977,7.1675434,0,163.68954,55.142189,66.652031,86.709999,0.41381684,5.5849624,3.2849662,8.9121704,375.83948,468.26877,27.133842,0,0,5.6825762,250.60045,40.607563,59.95026,334.41599,1404,32,108,0.22458163,0,0.18477862,0,0.2,0,0,0,0,0,0,0.60936022,0,negative
114,O(C(=O)C(c1ccccc1)c1ccccc1)CCN(CC)CC,,Source Mulliner,54.573826,0,0,2,3,2,0,12,0,48,0,2,23,19,63.543232,1.3238174,0,0,20,0,0,25,0,1,2,0,0,1.8908514,-2.6694288,-0.56612551,0.62368762,2.57616,-2.7473912,-0.46141538,0.70240301,2.5289166,-2.3943686,-0.4297317,0.76781034,2.839885,32.184174,8,0.33333334,12,49,1,24,6,9,0.375,36,0,16.493353,13.94299,12.67928,14.208896,11.25755,8.2472134,6.6016064,8.5472069,0,0,0.66399038,11,0,-0.85592276,-0.38593015,0.065670587,2.6104677,-0.95869505,-0.26386139,0.13929565,2.6679027,-0.52191067,-0.19412023,0.16994575,2.8719265,19.326389,10.78,6.094183,14.886803,8.1978664,4.5895157,5.3060875,3,0,1,0,4.1389999,-4.02285,9.576643,0,1,12,1,2,8,0,3.5969999,-3.598,1.6505594,-1.6505594,0.16604601,0.18976334,68.642342,66.135925,0,0,0,14.708499,0,30.801729,160.04439,0,0,0,13.566921,2.503756,0.91363955,0.58056885,0.045091234,0.086360462,0.41943118,0.041269224,325.62439,206.91679,16.070677,30.779177,149.48677,14.708499,0.45454547,0.83333331,3.5969999,-3.598,0.18320823,0.22512507,0.76064366,0.40133378,0.045091234,0.23935631,0.59866619,0.19426508,271.09613,143.03679,16.070677,85.307442,213.36678,69.236763,6,0,2,0.18320823,0.22512507,1,3.7035,0,10.869778,34.862103,76.244995,6.37115,0,4.4107962,176.43184,0,66.652031,9.3473997,34.862103,3.1243138,0,10.781946,0,176.43184,83.990456,66.652031,29.540001,0.43892586,5.5849624,3.3318155,8.7636662,356.40356,469.02036,13.566921,0,0,0,306.48447,17.212255,13.566921,311.42499,1268,32,108,0.071640328,0,0.027432008,0,0,0,0,0,0,0,0,0.099072337,0,negative
115,s1c2cc(OC)ccc2nc1NC(=O)Nc1ccccc1,,Source Mulliner,42.872311,0,0,1,1,3,0,15,0,34,2,5,21,14,59.509773,1.7502874,0,0,15,0,0,13,0,3,2,0,1,1.4182919,-2.28423,-0.61568969,0.58681828,2.2391925,-2.3941305,-0.50694084,0.7428512,2.403743,-1.9512439,-0.40415987,0.85431087,2.6066511,22.005692,3,0.13043478,16,36,1,23,2,5,0.2173913,19,0,14.656489,12.107257,8.6188021,10.120955,10.241515,7.1371727,3.6487174,5.2828231,0,0,0.78884375,13,0,-0.79643202,-0.44622999,0.081470236,2.2948802,-1.0359178,-0.3132036,0.16445385,2.4642434,-0.48324513,-0.20792791,0.19305076,2.6348925,15.879017,7.5130072,4.260355,11.637051,5.4131112,3.0295858,2.99965,5,2,1,0,3.115,-4.5892801,8.3985071,0,1,16,1,3,3,0,3.8180001,-3.819,1.8446025,-1.8446025,0.17635033,0.18861592,31.697208,75.243942,0,17.238026,19.760618,0,17.440542,65.459122,36.764713,0,0,19.249496,0,2.7775381,0.79264104,0.43500453,0.077117048,0.20735899,0.56499547,0.13024193,226.40302,124.25087,22.027035,59.228195,161.38034,37.20116,0.46153846,0.85714287,3.8180001,-3.819,0.18072289,0.14925373,0.64440358,0.48953643,0.077117048,0.35559642,0.51046354,0.2784794,184.06177,139.82689,22.027035,101.56944,145.80432,79.542404,7,0,3,0.18072289,0.14925373,1,3.9489,10.999887,57.636986,0,0,0,35.383869,0,144.0354,0,63.640827,8.5255404,23.862217,27.785418,0,5.2434282,42.168922,141.14548,4.8299561,66.661552,63.25,0.48250595,5.523562,3.4275489,8.4503002,285.6312,379.48453,21.753254,0,0,11.365152,207.92923,30.607166,33.118404,299.354,1045,28,108,0.042688064,0,0.24737807,0,0,0,0,0,0,0,0,0.29006612,0,negative
116,S(C(=O)C(c1ccccc1)c1ccccc1)CCN(CC)CC,,Source Mulliner,56.671825,0,0,2,3,2,0,12,0,48,0,2,23,20,65.543236,1.365484,0,0,20,0,0,25,0,1,1,0,1,1.8908514,-2.6722267,-0.56615984,0.62366229,2.5718603,-2.736799,-0.46141538,0.72586107,2.5557404,-2.3860197,-0.4297317,0.76781034,2.8662076,32.548176,8,0.33333334,12,49,1,24,6,9,0.375,36,0,16.493353,14.759487,12.67928,14.208896,11.25755,9.2328119,6.6016064,8.5472069,0,0,0.68122214,11,0,-0.85873389,-0.35949171,0.065666355,2.6081479,-0.95816982,-0.26386139,0.1471646,2.6962264,-0.52152914,-0.19412023,0.18184151,2.9000208,19.326389,10.78,6.094183,16.004944,8.8460655,4.9663157,6.1556859,2,0,1,0,4.7750001,-4.9938698,10.123696,0,1,12,1,2,9,0,3.5380001,-3.539,1.4483211,-1.4483211,0.13882533,0.2085519,87.850487,42.653858,0,0,10.434581,0,0,30.801729,179.80501,0,0,0,13.566921,0,0.93426275,0.613985,0.037158184,0.065737262,0.38601497,0.028579077,341.11108,224.17366,13.566921,24.001501,140.93893,10.434581,0.45454547,0.83333331,3.5380001,-3.539,0.18371962,0.22887821,0.74250007,0.43902528,0.09128017,0.25749993,0.56097472,0.16621977,271.09613,160.29366,33.327538,94.016472,204.81894,60.688931,6,0,2,0.18371962,0.22887821,1,4.4201002,0,7.177084,23.862217,72.552299,6.37115,0,4.4107962,176.43184,0,98.871574,9.9981003,23.862217,3.1243138,0,10.781946,0,176.43184,76.605072,98.871574,20.309999,0.43892586,5.5849624,3.3318155,8.7636662,365.11258,480.74185,13.566921,0,0,0,321.97116,10.434581,13.566921,327.492,1268,32,108,0.10396223,0,0.046459835,0,0.3,0,0,0,0,0,0,0.45042205,0,negative
117,O1C(C(O)=O)C(O)C(O)C(O)C1OC(C#N)c1ccccc1,,Source Mulliner,41.355896,0,0,3,5,8,0,6,0,37,5,13,22,11,61.191963,1.6538368,0,0,14,0,0,15,0,1,7,0,0,2.0200064,-2.6783414,-0.57427788,0.65007508,2.780663,-2.8895283,-0.53807992,0.56299162,2.5708525,-2.4895649,-0.42779627,0.75008142,2.9511859,21.848104,4,0.17391305,6,38,1,23,4,5,0.2173913,30,1,16.275656,11.311666,7.850853,8.8614426,10.451596,6.478786,4.1100426,5.2247448,6,6,0.8404215,10,0,-0.7812162,-0.46371618,0.10700116,2.6132605,-0.95384336,-0.47101232,0.13667108,2.5407252,-0.52238405,-0.22738947,0.21823867,2.8132906,18.340265,8.203125,4.3083901,14.602181,6.4553256,3.3617835,4.2846289,8,4,1,0,-0.72399998,-1.43888,7.3817339,0,1,12,1,2,7,0,5.8309999,-5.8309999,2.899904,-2.899904,0.10050908,0.13324156,0,67.21875,14.714787,20.964766,41.296692,14.708499,0,2.2085397,61.274521,0,17.742489,0,13.566921,36.077675,0.63540584,0.45162886,0.17132199,0.36459419,0.54837114,0.1932722,184.12386,130.87015,49.644592,105.64978,158.90349,56.005188,0.5,1,5.8309999,-5.8309999,0.11301664,0.11661807,0.38099501,0.45162886,0.23255077,0.61900502,0.54837114,0.38645422,110.40231,130.87015,67.387085,179.37134,158.90349,111.98425,5,1,2,0.11301664,0.11661807,1,-0.744416,76.155678,7.7454643,80.263092,73.046326,3.185575,0,0,88.215919,6.4686494,0,7.03092,45.861992,107.21503,25.385227,60.65707,0,88.215919,7.7454643,0,140.24001,0.4530769,5.523562,3.1520221,8.6459103,289.77365,367.99866,22.750002,0,0,0,123.54361,49.716503,90.584602,309.27399,1040,36,110,0.068637252,0,0.079438247,0,0,0,0,0,0,0,0,0.14807549,0,negative
118,N(CC12CCC(c3c1cccc3)c1c2cccc1)C,,Source Mulliner,45.449066,0,0,1,1,1,0,12,0,38,1,2,19,18,43.651974,1.1487361,0,0,18,0,0,19,0,1,0,0,0,1.7334358,-2.7744193,-0.58017629,0.6286965,2.7425835,-2.7775228,-0.4943341,0.69760489,2.8303254,-2.4981694,-0.43587479,0.77100915,3.0226412,21.430933,2,0.090909094,12,41,0,22,4,2,0.090909094,29,0,12.872033,11.317472,10.817472,12.164926,9.3661385,7.2009592,6.3474059,8.1590319,0,0,0.65808362,7,0,-0.85132003,-0.38025051,0.062287871,2.874496,-1.153062,-0.27879038,0.14232562,2.9760621,-0.51408625,-0.20284766,0.17025495,3.1553349,12.719008,4.7768593,1.704142,9.7387838,3.5988896,1.267738,1.8446742,1,1,1,0,4.3779998,-3.9151399,7.8582568,0,1,19,1,4,2,0,2.674,-2.6760001,1.0235468,-1.0235468,0.11887518,0.31050971,55.846184,34.123089,8.6190128,0,0,0,0,49.475475,98.03923,0,0,0,0,0.13689101,0.99944407,0.59962505,0.00055592536,0.00055592536,0.40037498,0,246.103,147.6516,0.13689101,0.13689101,98.588287,0,0.42857143,0.75,2.674,-2.6760001,0.13462977,0.33632287,0.81649226,0.43457738,0.00055592536,0.18350771,0.56542265,0.18295179,201.05296,107.01028,0.13689101,45.186916,139.2296,45.050026,4,0,4,0.13462977,0.33632287,0,3.4312,18.01075,0,0,18.439579,12.7423,32.897186,4.4107962,141.14548,37.736813,0,7.8667698,0,0,18.01075,17.153095,0,178.88228,18.439579,32.897186,12.03,0.53475124,5.4594316,2.6117952,8.2566395,246.23988,378.91385,0,0,0,0,223.32661,0,5.6825762,249.35699,578,38,110,0.24290855,0,0.055346526,0,0,0,0,0,0,0,0,0.29825509,0,negative
119,FCC1=Nc2c(cc(N)cc2)C(=O)N1c1ccccc1C,,Source Mulliner,42.154102,0,0,1,1,2,0,12,0,35,1,3,21,15,57.467049,1.6419157,0,0,16,0,1,14,0,3,1,0,0,1.8031884,-2.3997116,-0.58309269,0.61960685,2.4121051,-2.497539,-0.46653381,0.72376132,2.4606283,-2.0699723,-0.41481391,0.78719354,2.7392471,20.105898,2,0.086956523,12,37,2,23,2,2,0.086956523,23,0,14.982763,11.506549,9.248559,10.698306,10.113392,6.5470319,4.6689377,6.4350882,0,0,0.75747901,9,0,-0.81267202,-0.41950989,0.049165383,2.5103426,-1.3343042,-0.27450496,0.14828753,2.6094458,-0.47884449,-0.18990299,0.17059948,2.8232551,15.879017,6.6299357,3.0623817,10.604361,4.3292599,1.965264,2.1861446,4,2,1,0,2.418,-4.1143599,7.8991523,1,1,17,1,3,2,0,3.8699999,-3.8699999,1.6876137,-1.6876137,0.15784907,0.17909129,19.495708,53.996117,43.942207,0,0,12.949531,0,69.97583,36.764713,0,0,17.591211,13.566921,6.6511192,0.81537789,0.52576303,0.13752152,0.18462212,0.47423697,0.047100618,224.17458,144.54979,37.809254,50.758781,130.38356,12.949531,0.44444445,0.80000001,3.8699999,-3.8699999,0.14056848,0.23255815,0.65554929,0.45757315,0.13752152,0.34445071,0.54242688,0.20692919,180.23238,125.80212,37.809254,94.700989,149.13124,56.891739,5,0,3,0.14056848,0.23255815,1,3.2371199,36.0215,7.5867038,0,24.803848,30.233366,16.78553,0,123.50229,0,56.55637,8.1912899,23.862217,31.745644,3.1243138,6.37115,8.2702427,156.39948,32.390553,33.326015,58.689999,0.48250595,5.523562,2.9408112,8.5275068,274.93335,374.01166,19.249496,0,0,17.742489,199.11308,24.140093,36.991985,283.306,838,37,112,0.067468815,0,0.29227987,0,0,0,0,0,0,0,0,0.35974869,0,negative
120,FC(F)(F)c1cc([N+](=O)[O-])c(N(CCC)CCC)c([N+](=O)[O-])c1,,Source Mulliner,41.727688,0,0,2,3,0,0,6,0,39,0,0,23,18,76.515198,1.9619281,0,0,13,0,3,16,0,3,4,0,0,3.1602342,-2.6428306,-0.25828469,0.052920267,2.5862868,-2.669842,0.033500001,0.42019999,2.6298733,-2.3683698,0.1057,0.33669999,2.8552213,25.592312,7,0.30434781,6,39,2,23,8,8,0.34782609,31,0,17.784092,12.591655,8.4831276,9.052042,10.628447,6.9194336,4.3189139,5.0025487,0,0,0.89406651,9,0,-0.82328099,-0.41828468,-0.11697014,2.64939,-0.98111343,-0.1265,0.26019999,2.7255287,-0.52522135,-0.054299999,0.1767,2.8673484,21.043478,8.909091,5.5,16.33699,6.8311534,4.1775932,4.8521953,7,0,1,0,4.6057601,-5.0072598,7.5288539,0,1,6,1,1,7,0,4.382,-4.382,2.0075598,-2.0075598,0.20813434,0.13108283,110.60986,18.79538,0,6.6995511,0,13.399102,9.0455017,17.402626,37.495354,0,35.725906,0,67.862099,0,0.71515262,0.49989998,0.21405213,0.28484738,0.50010002,0.070795268,226.72868,158.48598,67.862099,90.306702,158.54939,22.444605,0.44444445,0.80000001,4.382,-4.382,0.26563212,0.19123688,0.53609526,0.41101518,0.32673958,0.46390477,0.58898485,0.13716519,169.96117,130.30635,103.58801,147.07422,186.72903,43.486221,5,1,1,0.26563212,0.19123688,1,4.4597001,3.1243138,14.171232,0,138.74918,3.185575,0,7.7595162,35.286369,37.736813,119.80261,7.76648,14.171232,44.880341,112.75385,3.185575,8.2702427,73.023178,36.879158,66.652031,94.879997,0.42622864,5.523562,2.9582369,8.815836,317.03537,375.0079,0,0,0,0,237.78456,67.862099,0,335.28198,1082,37,112,0.39080715,0,0.066927969,0,0.4,0,0,0,0,0,0,0.8577351,0,negative
121,s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CCC(O)=O)cc1,,Source Mulliner,44.65831,0,0,3,5,6,0,11,0,36,4,10,23,11,71.541336,1.9872594,0,0,13,0,0,13,0,3,5,0,2,1.7012862,-2.4057953,-0.5774585,0.60620493,2.4926198,-2.4637222,-0.53660059,0.70756054,2.485944,-2.1746371,-0.38705289,0.80998099,2.7742105,27.523691,7,0.29166666,11,37,2,24,3,8,0.33333334,24,0,16.872032,13.355226,7.378315,8.5436058,10.86501,8.7696924,3.3618073,4.4494896,0,0,0.90197855,14,0,-0.90091962,-0.45665997,0.094460584,2.4009223,-0.9977383,-0.40338016,0.16246538,2.454097,-0.49677846,-0.22028552,0.22656055,2.6872268,19.326389,8.909091,6.4280496,16.188881,7.3990455,5.3039327,5.2079244,8,3,1,0,0.48199999,-2.4798601,8.6859999,0,1,11,1,2,6,0,5.7049999,-5.7049999,2.3123734,-2.3123734,0.12953353,0.19512036,69.938919,29.945944,0,38.485241,23.273705,18.893101,0,37.676434,16.745916,48.777012,0,0,27.133842,13.587008,0.74453431,0.44357237,0.12550457,0.25546569,0.55642766,0.1299611,241.56946,143.92021,40.720848,82.88765,180.5369,42.166805,0.5,1,5.7049999,-5.7049999,0.25363716,0.12340052,0.52610266,0.50072163,0.23197794,0.47389731,0.49927837,0.24191938,170.69775,162.46269,75.266891,153.75935,161.99442,78.492462,7,0,2,0.25363716,0.12340052,1,1.7472,0,112.37721,54.365173,25.385227,0,1.5507339,0,103.6031,37.736813,34.535183,8.4863997,95.896118,16.78553,26.935961,0,37.673241,141.33992,13.004248,37.91843,125.46,0.43892586,5.5849624,3.6016755,8.7063971,324.45712,394.01712,51.266022,0,0,13.757783,163.5798,50.930264,92.157646,355.39499,1405,29,114,0.065944336,0,0.067385316,0,0,0,0,0,0,0,0,0.13332964,0,negative
122,Clc1ccc(cc1S(=O)(=O)N)C(=O)NN1C(CCCC1C)C,,Source Mulliner,48.76186,0,0,2,4,4,0,6,0,42,2,6,22,14,77.226028,1.838715,0,0,14,1,0,20,0,3,3,0,1,1.9612848,-2.8086345,-0.59148628,0.63382936,2.7404034,-2.8532519,-0.46902704,0.6694355,2.7813423,-2.5458963,-0.3953329,0.78605175,2.9991736,30.378139,3,0.13043478,6,43,1,23,3,4,0.17391305,36,0,16.491199,14.116018,9.0080719,9.7067423,10.197396,9.0397854,4.9592309,5.7708569,2,2,0.83489847,10,0,-0.86341244,-0.40211007,0.071090177,2.6973066,-1.3482791,-0.35338047,0.15161964,2.7183874,-0.52396852,-0.17671505,0.19921638,2.9410734,18.340265,7.2664361,4.5211182,17.591759,6.9554892,4.3211789,5.5617857,6,3,1,0,1.706,-3.6733501,8.6964016,0,1,12,1,2,5,0,4.454,-4.454,1.7992111,-1.7992111,0.16716196,0.15774083,95.559502,25.051062,4.5197463,8.6190128,0,12.949531,4.1846013,79.407791,38.28326,0,9.0437498,32.016521,17.442276,0,0.79639989,0.5386914,0.15121453,0.20360014,0.4613086,0.052385613,260.48413,176.1936,49.458797,66.592934,150.88345,17.134132,0.5,1,4.454,-4.454,0.32487652,0.21957791,0.65235513,0.39450586,0.17886473,0.34764484,0.60549414,0.1687801,213.37041,129.03381,58.502548,113.70665,198.04324,55.204098,5,1,2,0.32487652,0.21957791,1,1.8951,49.179665,56.432262,14.60468,0,27.047791,1.5507339,3.5006065,52.929554,56.605217,105.80067,8.4905396,72.033905,3.0017917,19.438963,14.650119,31.291433,109.53477,5.2587838,112.44141,92.5,0.4530769,5.523562,3.1957009,8.6296263,327.07706,414.24316,45.583443,0,0,29.55616,207.5618,23.05514,75.139603,345.85098,1066,35,114,0.10551943,0,0.058758195,0,0,0,0,0,0,0,0,0.16427763,0,negative
123,O(C(=O)C(O)(c1ccccc1)c1ccccc1)CCN(CC)CC,,Source Mulliner,55.375824,0,0,2,3,3,0,12,0,49,1,4,24,19,67.830925,1.3843046,0,0,20,0,0,25,0,1,3,0,0,2.0050409,-2.6693108,-0.5776844,0.63113207,2.5801477,-2.7475188,-0.52346253,0.68911511,2.5352647,-2.3946052,-0.42585492,0.78201526,2.8409879,32.184174,8,0.31999999,12,50,1,25,6,9,0.36000001,37,0,17.416002,14.312854,12.60193,14.131546,11.623575,8.3547945,6.4855809,8.4132318,0,0,0.68564355,11,0,-0.85593218,-0.38915667,0.064142615,2.643482,-0.95870429,-0.26386139,0.13851997,2.6905832,-0.52199244,-0.20952277,0.17338501,2.8983471,20.313601,10.222222,5.25,15.830972,7.8740115,4.0101027,5.1938853,4,1,1,0,3.687,-3.88428,9.7077608,0,1,12,1,2,8,0,4.277,-4.2779999,1.9488214,-1.9488214,0.15571329,0.19015865,64.376953,66.135925,0,0,10.324173,0,14.708499,30.801729,160.04439,0,0,0,13.566921,10.271297,0.86799854,0.57986766,0.064387605,0.13200146,0.42013234,0.067613862,321.35901,214.68434,23.838217,48.870888,155.54555,25.032671,0.45454547,0.83333331,4.277,-4.2779999,0.15407996,0.18934081,0.72071636,0.40732619,0.064387605,0.27928364,0.59267378,0.21489604,266.83075,150.80434,23.838217,103.39915,219.42555,79.560936,6,0,2,0.15407996,0.18934081,1,3.119,25.385227,10.869778,34.862103,76.244995,6.37115,0,0,176.43184,0,66.652031,9.4746799,34.862103,28.509541,0,6.37115,0,176.43184,83.990456,66.652031,49.77,0.42571631,5.643856,3.3132536,8.8925018,370.22989,477.54257,13.566921,0,0,0,304.27591,17.212255,27.133842,327.42398,1364,38,116,0.13756736,0,0.067379735,0,0.1,0,0,0,0,0,0,0.30494708,0,negative
124,O1C(OC2C(O)C(O)C(OC2OC)O)C(O)C(O)C(O)C1OC,,Source Mulliner,44.611446,0,0,3,5,11,0,0,0,45,6,17,23,8,67.952599,1.5100577,0,0,12,0,0,22,0,0,11,0,0,2.114862,-2.7280624,-0.52971464,0.65063101,2.8106089,-2.9241638,-0.63762993,0.49189085,2.5992098,-2.5378385,-0.43447718,0.70942706,2.9802346,33.630554,4,0.16666667,0,46,0,24,4,4,0.16666667,46,0,17.309036,12.498026,7.7735028,7.7735028,10.810968,6.9179745,2.6666667,2.6666667,10,10,0.89210868,10,0,-0.78738445,-0.43398404,0.11718965,2.7919741,-0.95579761,-0.51591659,-0.010025876,2.6458113,-0.52758121,-0.24545942,0.15395029,2.96578,19.326389,7.9200001,3.8194444,19.326389,7.9200001,3.8194444,6.6550002,11,6,0,2,-3.71826,1.0908999,6.9636269,0,1,12,0,2,8,3,6.8800001,-6.8800001,3.9661493,-3.9661493,0.053594042,0.097402737,49.995316,68.246178,29.429573,44.619633,61.945034,0,0,0,0,0,0,0,0,59.124023,0.61364198,0.18867777,0.18867777,0.38635802,0.81132221,0.19768025,192.2907,59.124023,59.124023,121.06906,254.23573,61.945034,0.5,1,6.8800001,-6.8800001,0.08139535,0.098837212,0.21778858,0.18867777,0.18867777,0.78221142,0.81132221,0.59353364,68.246178,59.124023,59.124023,245.11359,254.23573,185.98956,5,1,2,0.08139535,0.098837212,1,-4.1739998,152.31136,0,127.91734,0,0,70.767738,0,0,0,0,6.84658,54.999439,152.31136,0,72.917908,0,0,0,70.767738,167.53,0.43892586,5.5849624,3.1252692,8.7825041,313.35974,383.69427,12.518781,0,0,0,122.06798,58.833996,93.920303,342.297,1134,42,118,0.25499535,0,0.038722932,0,0,0,0,0,0,0,0,0.29371828,0,negative
125,OC(=O)CN(CC(=O)Nc1c(cccc1C(C)C)C(C)C)CC(O)=O,,Source Mulliner,55.22662,0,0,3,5,6,0,6,0,51,5,11,25,15,78.413971,1.5375288,0,0,18,0,0,26,0,2,5,0,0,2.7551744,-2.5836067,-0.5204342,0.46296874,2.5591953,-2.732198,-0.48733151,0.39556402,2.6895492,-2.3099232,-0.30854115,0.59381914,2.8297095,33.937382,9,0.36000001,6,51,3,25,4,10,0.40000001,42,0,19.145901,15.074457,12.008072,12.861443,11.611969,8.1996975,5.6914287,6.6839757,0,0,0.73494464,10,0,-0.81170678,-0.43092084,0.077495307,2.7171488,-1.0097543,-0.31757277,0.037110288,2.8030231,-0.52217674,-0.22372305,0.19169593,2.9837198,23.040001,10.982699,8.0443211,18.172657,8.5711012,6.2281151,6.2303877,7,3,1,0,2.24,-3.8583601,9.4839783,0,1,6,1,1,9,0,5.105,-5.105,2.5491979,-2.5491979,0.10740606,0.12957102,66.414955,77.965446,0,8.6190128,33.597878,29.416998,0,4.4170794,111.75542,0,0,0,40.700764,15.671971,0.69274306,0.44406384,0.14508133,0.30725694,0.55593616,0.1621756,269.17191,172.54524,56.372734,119.38761,216.0143,63.014874,0.5,1,5.105,-5.105,0.12908913,0.15866797,0.5687055,0.25106713,0.14508133,0.43129453,0.7489329,0.28621319,220.97594,97.554527,56.372734,167.5836,291.005,111.21086,5,0,1,0.12908913,0.15866797,1,2.3431001,0,41.884777,71.586647,106.08919,6.37115,0,8.8215923,52.929554,0,136.06081,9.49613,71.586647,3.1243138,50.770454,15.192742,20.767498,52.929554,76.068443,133.30406,106.94,0.40217918,5.643856,3.2840209,9.0217981,388.55954,476.79099,13.566921,0,0,5.6825762,241.49152,42.366531,73.517181,350.41498,1548,35,118,0.042806696,0,0.033067528,0,0.2,0,0,0,0,0,0,0.27587423,0,negative
126,ClC(Cl)C(=O)N(Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)CCO,,Source Mulliner,51.158688,0,0,2,3,2,0,12,0,42,1,3,26,18,77.380821,1.8424006,0,0,17,2,0,16,0,2,5,0,0,1.700876,-2.5617478,-0.65680248,0.70784813,2.5252724,-2.6586931,-0.56389385,0.73275352,2.5100207,-2.2883296,-0.49986199,0.85431087,2.791074,24.441313,9,0.33333334,12,43,2,27,6,9,0.33333334,29,0,19.104084,15.059894,9.8174725,11.242276,12.401086,8.4676876,4.7849631,6.5075679,0,0,0.86776125,15,0,-0.83740836,-0.42650756,0.085424542,2.4818406,-0.95626801,-0.30919939,0.16445385,2.5925884,-0.51520073,-0.21686259,0.21381557,2.7539597,22.29081,11.111111,7.1649542,18.657621,9.2301731,5.9199796,6.62358,7,1,1,0,3.35536,-5.2067099,9.8511257,1,1,12,1,2,8,0,5.0380001,-5.039,2.2594235,-2.2594235,0.12006805,0.17405549,50.894459,99.877159,0,3.2773626,10.324173,19.649082,0,51.228157,83.673698,0,0,0,47.497971,10.271297,0.76707178,0.51148003,0.15335886,0.23292825,0.48852,0.079569377,288.95084,192.67113,57.769264,87.742523,184.02223,29.973255,0.46666667,0.875,5.0380001,-5.039,0.18003176,0.1349474,0.5053153,0.57654572,0.30377334,0.49468473,0.42345431,0.19091137,190.34891,217.18092,114.42941,186.34445,159.51242,71.915047,8,1,2,0.18003176,0.1349474,1,3.7781,36.385113,15.468714,28.903076,90.300842,3.185575,0,0,141.14548,0,109.98047,9.7814198,30.947832,39.50943,50.935009,18.713291,2.7567475,159.58505,44.624619,78.297287,95.589996,0.40176207,5.7548876,3.751034,9.0631123,376.69336,460.06894,13.566921,0,0,0,278.14249,56.21529,27.133842,399.22998,2003,37,126,0.22121243,0,0.26646253,0,0.2,0,0,0,0,0,0,0.68767494,0,negative
127,O=C1CCC2C3C(C4CC[C@](O)(C)C4(CC3)C)CCC2=C1,,Source Mulliner,53.714203,0,0,1,1,2,0,0,0,49,1,3,21,18,57.804222,1.179678,0,0,19,0,0,28,0,0,2,0,0,1.5833663,-2.9330707,-0.46611094,0.38576254,2.9597633,-2.8578632,-0.41769001,0.36188003,3.0323708,-2.6782782,-0.31590673,0.58907902,3.2116847,31.567797,0,0,0,52,2,24,4,0,0,50,0,14.828063,13.399068,12.543606,12.828063,9.922452,8.8796387,8.4519072,8.8451014,6,5,0.67664641,10,0,-0.80477262,-0.36964065,0.0025856122,3.2476072,-0.88372678,-0.31803337,-0.0092177652,3.3316422,-0.53805614,-0.21090688,0.11203911,3.4729459,14.583333,4.7468772,1.9944599,13.410684,4.3459916,1.8198664,2.7753675,2,1,1,0,3.1530001,-4.2760601,8.3063316,0,1,20,1,4,0,0,1.6619999,-1.6619999,1.2469527,-1.2469527,0.16854744,0.31139746,119.60135,4.2653861,0,8.458519,10.324173,0,0,91.911774,20.956217,0,0,0,13.566921,7.7675405,0.88564777,0.48474461,0.077060923,0.11435224,0.51525539,0.037291322,245.19325,134.20245,21.334461,31.658634,142.64943,10.324173,0.5,1,1.6619999,-1.6619999,0.29783395,0.40914559,0.8471179,0.12930346,0.085038252,0.15288208,0.87069654,0.067843832,234.52618,35.797905,23.543001,42.325691,241.05397,18.782692,5,1,4,0.29783395,0.40914559,0,3.8792,25.385227,5.6876111,23.862217,0,17.643185,3.185575,0,17.643185,150.94725,66.652031,8.2716799,23.862217,25.385227,17.643185,3.185575,0,168.59042,5.6876111,66.652031,37.299999,0.49641782,5.5849624,2.9997747,8.4975042,276.85187,426.26547,13.566921,0,0,0,212.13605,8.458519,27.133842,288.431,822,43,126,0.23999347,0,0.062201288,0,0.1,0,0,0,1,0,0,1.4021947,0,negative
128,OC(CC1N(C)C(CCC1)CC(=O)c1ccccc1)c1ccccc1,,Source Mulliner,59.42741,0,0,2,3,3,0,12,0,52,1,4,25,21,67.933411,1.3064116,0,0,22,0,0,27,0,1,2,0,0,1.4850127,-2.8361499,-0.64796358,0.69768345,2.7720881,-2.841737,-0.53807992,0.71389234,2.8142376,-2.5702419,-0.49986199,0.83242822,3.0326803,32.45459,6,0.22222222,12,54,1,27,5,6,0.22222222,41,0,17.648054,14.843763,13.541087,15.070704,12.147867,9.1807718,7.754837,9.7491493,3,3,0.67244673,14,0,-0.85370016,-0.38814002,0.079469517,2.8763688,-0.95278126,-0.26386139,0.13860177,2.9362521,-0.5238142,-0.21605732,0.19305076,3.1182745,19.753086,9.7962961,5.489603,15.559336,7.6345348,4.2440538,4.7515316,3,1,1,0,4.4710002,-3.99088,10.237991,0,1,18,1,3,8,0,3.704,-3.704,1.7239755,-1.7239755,0.12194581,0.22455615,81.182564,51.824173,0,8.458519,10.324173,0,0,51.55117,131.25035,0,0,0,13.566921,7.7675405,0.91105264,0.57353586,0.059940819,0.088947386,0.42646417,0.029006563,324.26678,204.13599,21.334461,31.658634,151.78943,10.324173,0.5,1,3.704,-3.704,0.11447084,0.21868251,0.79053843,0.4104569,0.059940819,0.20946155,0.5895431,0.14952074,281.37271,146.09204,21.334461,74.552689,209.83337,53.218231,7,1,3,0.11447084,0.21868251,0.40000001,4.3315001,25.385227,8.8119249,7.9639373,0,30.233366,32.897186,0,176.43184,100.81068,0,10.07093,23.862217,28.509541,0,20.803736,0,270.77386,5.6876111,32.897186,40.540001,0.42433795,5.7548876,3.5426018,8.9798527,355.92542,501.84344,13.566921,0,0,0,297.30157,8.458519,27.133842,337.46298,1634,37,126,0.11223967,0,0.12519333,0,0.4,0,0,0,0,0,0,0.63743299,0,negative
129,O=C1N(C)C(=O)N(c2ncn(c12)CCNC(C(O)c1ccccc1)C)C,,Source Mulliner,54.922237,0,0,2,3,5,0,11,0,49,2,7,26,14,79.655678,1.6256261,0,0,18,0,0,23,0,5,3,0,0,1.4751457,-2.6490645,-0.52308953,0.58694899,2.6000578,-2.7564349,-0.46375272,0.62506872,2.5905788,-2.3835099,-0.39897627,0.71442974,2.8591626,34.979759,6,0.21428572,11,51,2,28,7,6,0.21428572,38,0,18.84457,15.08558,11.533015,12.698306,12.413591,8.4874115,4.1100426,5.22718,2,2,0.74670672,14,0,-0.83961678,-0.41288403,0.068176083,2.6795607,-1.1527185,-0.31408441,0.13543983,2.6882885,-0.51851255,-0.20129253,0.15774164,2.9360075,20.727041,9,4.3795042,15.274533,6.5451727,3.1548665,3.8451715,8,2,1,0,0.68199998,-2.3478401,9.7179756,0,1,16,1,3,6,0,5.2600002,-5.2589998,2.6503534,-2.6503534,0.12566932,0.14550515,127.19262,60.264942,12.884399,17.890114,10.324173,12.949531,17.440542,20.956217,61.274521,0,0,19.249496,13.566921,7.9044313,0.78676212,0.32194883,0.10662758,0.21323787,0.67805117,0.10661029,300.4628,122.95158,40.720848,81.435097,258.94632,40.714245,0.5,1,5.2600002,-5.2589998,0.13593157,0.1711352,0.50547743,0.2904008,0.12417036,0.49452257,0.7095992,0.37035221,193.04077,110.90346,47.420399,188.85713,270.99445,141.43674,7,0,3,0.13593157,0.1711352,1,1.5985,46.52029,31.897676,3.9819686,18.439579,29.804539,65.794373,0,105.00145,6.4686494,77.955727,9.7301998,47.724434,47.194164,21.135065,16.392941,2.3279202,123.44103,28.528318,99.120392,90.699997,0.41210872,5.8073549,3.5772836,9.0791035,381.89792,478.65378,32.816418,0,0,0,240.91502,66.371155,52.065914,357.414,1836,44,136,0.024457734,0,0.44489422,0,0.1,0,0,0,0,0,0,0.56935197,0,negative
130,O(C(=O)C(N(C(C)C)C(C)C)N(C(C)C)C(C)C)CC(O)C(O)C(O)C(O)C(O)=O,,Source Mulliner,70.487717,0,0,3,5,9,0,0,0,70,6,15,30,17,103.73412,1.4819161,0,0,20,0,0,40,0,2,8,0,0,5.4993854,-2.7920465,-0.41488191,0.50619626,2.7278249,-2.8865478,-0.45862722,0.41740564,2.6689923,-2.5203807,-0.29787013,0.56324583,2.9834166,51.520279,13,0.44827586,0,69,2,29,8,14,0.48275861,67,0,23.919767,19.258499,14.903259,15.05796,13.643417,10.311044,6.6044006,6.693717,4,4,0.73503047,12,0,-0.8345623,-0.37366357,0.078949414,3.0297556,-0.98463911,-0.39979076,-0.010477979,2.9892952,-0.5300498,-0.21458627,0.12944378,3.2459486,30,13.525283,8.8163261,28.196033,12.683869,8.25492,11.92116,10,5,1,0,0.43599999,-1.47858,11.105517,0,1,0,0,0,13,2,6.5599999,-6.5599999,3.6474102,-3.6474102,0.080786377,0.10605955,132.01465,44.808994,14.714787,12.541901,51.620865,29.416998,0,149.98141,0,0,0,0,27.133842,41.341457,0.70309651,0.43381175,0.13597837,0.29690352,0.56618822,0.16092514,354.06177,218.45673,68.475296,149.51317,285.11819,81.037865,0.5,1,6.5599999,-6.5599999,0.10045732,0.12347561,0.59429079,0.13597837,0.13597837,0.40570921,0.8640216,0.26973084,299.26993,68.475296,68.475296,204.30498,435.09961,135.82968,6,1,0,0.10045732,0.12347561,1,-0.37850001,101.54091,21.739555,104.07993,46.311485,0,0,0,0,0,266.60812,11.0632,58.724319,107.78954,25.385227,45.355614,0,0,36.417187,266.60812,151,0.34484071,5.8579812,3.5049236,9.5477991,503.57492,593.91553,13.566921,0,0,0,317.95834,43.111317,94.968445,436.54599,2508,49,140,0.27330241,0,0.057639845,0,0.4,0,0,0,0,0,0,0.73094225,0,negative
131,O(C)C1=CC=C2C(=CC1=O)C(NC)CCc1c2c(OC)c(OC)c(OC)c1,,Source Mulliner,58.739826,0,0,2,3,6,0,6,0,52,1,7,27,20,76.478157,1.4707338,0,0,21,0,0,25,0,1,5,0,0,1.9597456,-2.6052804,-0.54189563,0.32194445,2.5967107,-2.707592,-0.46999976,0.43440044,2.655216,-2.3329635,-0.27128989,0.61872679,2.8824542,36.612175,5,0.1724138,6,54,4,29,4,5,0.1724138,44,0,19.551678,16.342207,13.800965,15.016144,13.086779,8.8081503,5.3658609,6.932653,1,1,0.72841161,11,0,-0.84521097,-0.42654333,-0.1071277,2.8582199,-1.1529176,-0.354139,0.035520811,2.9599552,-0.51662195,-0.20412366,0.091342419,3.139653,21.702734,9.6668653,4.1599998,17.419827,7.6894674,3.2869265,4.961081,6,1,1,0,2.5644801,-3.7653999,10.291518,0,1,18,1,3,5,0,3.8080001,-3.812,2.2187157,-2.2187157,0.094192237,0.15560579,135.20284,72.511559,42.453091,0,8.458519,0,0,84.031647,12.254904,0,0,0,13.566921,10.151916,0.91501665,0.31694517,0.06264361,0.084983326,0.68305486,0.02233972,346.45404,120.00539,23.718836,32.177357,258.62601,8.458519,0.45454547,0.83333331,3.8080001,-3.812,0.14206932,0.23609653,0.55848444,0.20960774,0.06264361,0.44151556,0.79039228,0.37887195,211.45975,79.364075,23.718836,167.17165,299.26733,143.4528,6,0,3,0.14206932,0.23609653,0.18518518,2.6693699,51.010414,5.6876111,38.844074,0,6.37115,201.73007,0,73.758316,18.868406,15.730285,10.34257,34.862103,32.999664,18.01075,34.512405,3.185575,108.30955,5.6876111,174.43266,66.019997,0.40063059,5.8579812,3.119071,9.2747402,378.63138,509.92184,23.581945,0,0,0,320.75192,8.458519,29.264521,371.43298,1590,57,140,0.43119162,0,0.35428488,0,0.4,0,0,0,0,0,0,1.1854765,1,positive
132,OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)C,,Source Mulliner,58.838203,0,0,2,2,4,0,0,0,53,2,6,25,19,68.735184,1.2968901,0,0,21,0,0,28,0,0,4,0,0,1.6900121,-2.9212952,-0.49440911,0.48917103,2.9735596,-2.8974595,-0.44265455,0.48506302,3.0061741,-2.6753292,-0.33735082,0.62786078,3.2146418,32.525795,1,0.035714287,0,56,4,28,5,1,0.035714287,52,0,18.198307,15.28791,13.576985,14.198306,11.6325,9.4908428,8.6007891,9.4004488,7,7,0.71921974,11,0,-0.8005473,-0.37789449,0.019792093,3.306067,-0.92427963,-0.33456531,0.0011761473,3.3526497,-0.53692639,-0.21565452,0.14360303,3.5317712,18.367348,5.7473969,2.3043046,15.945212,4.9585528,1.9787928,3.162607,4,2,1,0,2.598,-3.5668001,9.4094448,0,1,20,1,4,1,0,3.335,-3.336,1.8416095,-1.8416095,0.11444414,0.21255614,93.838493,21.966473,0,16.917038,20.648346,0,0,86.764053,51.958797,0,0,0,27.133842,15.535081,0.81085891,0.54185271,0.12746042,0.18914108,0.45814726,0.061680648,271.44485,181.39177,42.668922,63.317268,153.37035,20.648346,0.45454547,0.83333331,3.335,-3.336,0.16221888,0.20383693,0.70246732,0.24388115,0.17066556,0.29753271,0.75611883,0.12686715,235.15944,81.642174,57.132366,99.602676,253.11995,42.470314,6,1,4,0.16221888,0.20383693,0.31999999,2.5852001,50.770454,11.375222,54.193081,0,13.232388,3.185575,0,52.929554,94.342026,99.978043,9.3636599,47.724434,50.770454,13.232388,9.6542244,0,147.27158,11.375222,99.978043,74.599998,0.43513325,5.8073549,3.0926902,9.022789,334.76212,478.92316,27.133842,0,0,0,231.98598,16.917038,54.267685,344.45099,1265,57,150,0.25462255,0,0.069321603,0,0.1,0,0,0,0,0,0,0.42394415,0,negative
133,OC(=O)CNC(C(=O)N1CCC1C(=O)NCc1ccc(cc1)C(N)=N)C1CCCCC1,,Source Mulliner,68.098579,0,0,3,5,6,0,6,0,62,6,12,31,18,97.862953,1.5784347,0,0,22,0,0,31,0,5,4,0,0,1.4830898,-2.823199,-0.60234869,0.61618119,2.7944255,-2.9138923,-0.5223546,0.63319153,2.8731985,-2.5700316,-0.44094914,0.75150019,3.0464702,39.403416,10,0.30303031,6,64,4,33,5,11,0.33333334,54,0,22.380104,17.601934,13.405413,14.38854,14.863081,10.832373,7.4139023,8.5075684,2,2,0.7444194,16,0,-0.87828994,-0.44948083,0.088499144,2.8845477,-1.3703439,-0.36623171,0.11493099,2.8774827,-0.57258976,-0.23537698,0.19151011,3.11707,25.619835,12.459259,7.2391505,19.813013,9.5473976,5.5101295,6.1020231,9,6,1,1,1.507,-4.3382301,11.648702,0,1,17,0,3,11,3,6.9439998,-6.9439998,3.2997577,-3.2997577,0.08291094,0.11623947,92.573982,58.992146,22.955536,34.476051,36.223236,14.708499,0,28.312479,75.123558,0,0,0,53.034458,14.555551,0.72497916,0.39685315,0.15683757,0.27502084,0.60314685,0.11818328,312.43375,171.02605,67.590012,118.52174,259.92944,50.931732,0.5,1,6.9439998,-6.9439998,0.094902076,0.12960829,0.49257806,0.27570868,0.15683757,0.50742191,0.72429132,0.35058436,212.27922,118.81816,67.590012,218.67627,312.13733,151.08626,8,0,3,0.094902076,0.12960829,1,1.07727,68.918686,23.715265,79.550583,62.264381,10.781946,0,0,102.24471,113.21043,18.439579,11.56293,71.586647,3.1243138,97.489487,14.335087,32.897186,202.22275,57.470108,0,148.61,0.36097246,6.044394,3.8311257,9.6026497,430.95551,576.98792,27.133842,0,0,23.425066,239.00818,51.798122,101.11781,429.521,3064,45,156,0.014789366,0,0.31557113,0,0.1,0,0,0,0,0,0,0.4303605,1,positive
134,O1C(OC2C(O)C(OC3OCC(O)(C)C(NC)C3O)C(N)CC2N)C(N)CC=C1CN,,Source Mulliner,69.225342,0,0,3,5,12,0,0,0,68,8,20,31,17,109.22595,1.606264,0,0,19,0,0,37,0,5,7,0,0,1.6836184,-2.8164918,-0.54780996,0.60084277,2.8412206,-3.0151105,-0.51719916,0.59080321,2.6795866,-2.5903342,-0.42096806,0.70727855,3.0542548,46.13266,6,0.18181819,0,70,1,33,4,6,0.18181819,69,0,22.921921,17.963316,12.17928,12.386387,14.583755,10.594725,5.7507834,6.0168033,11,11,0.78015643,14,0,-0.83968079,-0.37636828,0.079145357,3.0686138,-1.3699732,-0.40868995,0.091090418,2.9618928,-0.52451146,-0.21937935,0.1504415,3.2729473,25.619835,10.508121,5.566864,24.966515,10.2311,5.416605,8.2398357,12,12,0,2,-4.0479999,0.84566998,10.886231,0,1,18,0,3,11,4,9.2860003,-9.2860003,4.2442994,-4.2442994,0.04955269,0.091073297,79.199654,76.620979,97.190834,22.309816,30.972517,0,0,59.388992,12.254904,0,0,0,0,60.059013,0.79216391,0.30069384,0.13712206,0.20783611,0.69930619,0.070714042,346.96518,131.70291,60.059013,91.031532,306.29379,30.972517,0.5,1,9.2860003,-9.2860003,0.060305838,0.1066121,0.34530732,0.18441334,0.16510151,0.65469265,0.81558669,0.48959115,151.24347,80.772438,72.313919,286.75323,357.22427,214.43932,7,1,3,0.060305838,0.1066121,0.77419353,-3.8515,225.75517,0,102.85503,39.365837,0,38.140617,0,17.643185,37.736813,33.326015,11.01417,43.99955,76.155678,18.01075,64.098907,131.58875,55.379993,39.365837,66.223206,213.72,0.36097246,6.044394,3.5983129,9.6286373,437.9967,573.6452,10.015024,0,0,0,222.18217,29.416998,127.36832,447.53299,2700,56,164,0.23526743,0,0.13689032,0,0.2,0,0,0,0,0,0,0.57215774,0,negative
135,FC12C(C3CC(C)C(CC(=O)CO)C3(CC1O)C)CCC1=CC(=O)C=CC12C,,Source Mulliner,64.915581,0,0,3,3,4,0,0,0,59,2,6,28,22,81.453926,1.3805751,0,0,23,0,1,31,0,0,4,0,0,1.6860809,-2.9065125,-0.51948875,0.47807786,2.9878693,-2.912792,-0.4570035,0.508766,3.0237482,-2.6745648,-0.35057086,0.63095909,3.2255168,37.008415,3,0.096774191,0,62,4,31,6,3,0.096774191,58,0,20.482763,16.950331,14.861443,15.482763,13.074389,10.513864,9.342206,10.135231,8,8,0.73550105,13,0,-0.80056512,-0.39781073,0.019870652,3.3803427,-0.91708934,-0.31636259,0.001322325,3.432528,-0.53983945,-0.22482373,0.15123354,3.6003866,21.240376,7.0173011,2.8503964,18.608292,6.1161819,2.4752922,4.0647035,4,2,1,0,3.033,-4.59372,10.43645,0,1,20,1,4,3,0,3.675,-3.6760001,2.1760316,-2.1760316,0.096491084,0.17857364,106.80519,30.497244,14.951293,16.917038,20.648346,0,0,78.062737,51.958797,0,0,11.908636,27.133842,15.535081,0.79908586,0.49302915,0.1457663,0.20091411,0.50697082,0.055147812,299.19229,184.59909,54.577557,75.225906,189.81911,20.648346,0.46153846,0.85714287,3.675,-3.6760001,0.14721088,0.18498367,0.66224235,0.24985646,0.18439542,0.33775762,0.75014353,0.15336221,247.9556,93.550812,69.041,126.46261,280.8674,57.421604,7,1,4,0.14721088,0.18498367,0.32142857,3.1709001,50.770454,11.375222,54.193081,20.926258,17.643185,3.185575,0,52.929554,94.342026,114.93816,10.31016,47.724434,65.730568,17.643185,9.6542244,0,147.27158,32.301479,99.978043,74.599998,0.39893496,5.9541965,3.2638538,9.3468599,374.41821,530.92377,27.133842,0,0,0,268.16162,16.917038,54.267685,390.495,1758,63,164,0.18817505,0,0.15158793,0,0.4,0,0,0,0,0,0,0.73976296,0,negative
136,O1C(C(O)C(O)C(O)C1CO)C1c2c(C(=O)c3c1cccc3O)c(O)cc(c2)CO,,Source Mulliner,58.847446,0,0,3,5,9,0,12,0,52,7,16,30,20,77.547379,1.4912957,0,0,21,0,0,22,0,0,9,0,0,1.7378324,-2.7460554,-0.75990069,0.79428244,2.8022668,-2.9166596,-0.86494207,0.61444819,2.6768274,-2.5338316,-0.59664911,0.89293998,3.0041053,26.924555,3,0.090909094,12,55,1,33,4,3,0.090909094,42,0,21.739758,15.712058,11.765066,13.032651,14.294131,9.4343309,6.9045362,8.5993195,6,6,0.82457578,10,0,-0.79599673,-0.47206339,0.20645592,2.972995,-0.95242679,-0.41602814,0.019643486,2.9904482,-0.52188927,-0.28626648,0.27304029,3.2175188,23.168043,9.0944004,3.8655953,19.033379,7.4179006,3.1369891,4.7062569,9,7,1,1,-0.31900001,-2.0181201,10.188379,0,1,22,0,4,5,2,6.7750001,-6.776,3.6040611,-3.6040611,0.06030415,0.10886814,4.2653861,115.85704,19.619715,8.458519,72.269211,0,0,31.135427,36.764713,0,0,0,13.566921,56.876537,0.602265,0.38555855,0.19632335,0.39773497,0.61444145,0.20141163,216.1008,138.3436,70.443459,142.71266,220.46986,72.269211,0.5,1,6.7750001,-6.776,0.066420667,0.10035419,0.42700472,0.38555855,0.19632335,0.57299525,0.61444145,0.37667191,153.21504,138.3436,70.443459,205.59842,220.46986,135.15495,5,1,4,0.066420667,0.10035419,0.1,-0.62480003,177.69658,5.6876111,43.343136,20.926258,39.790092,0,4.4107962,88.215919,0,31.413115,10.13841,34.862103,177.69658,0,63.168774,0,109.14218,26.613869,0,167.91,0.37824166,6.044394,3.1142747,9.5919552,358.81348,507.40997,16.070677,0,0,0,195.6203,8.458519,111.03912,418.39798,2054,62,166,0.1626513,0,0.23228012,0,0.1,0,0,0,0,0,0,0.49493143,0,negative
137,O1C(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OC1C(O)C(O)C(OC1CO)O,,Source Mulliner,65.849373,0,0,3,5,16,0,0,0,66,11,27,34,15,99.871361,1.5132024,0,0,18,0,0,32,0,0,16,0,0,1.716386,-2.7679985,-0.7247054,0.77013558,2.8366935,-2.9578059,-0.87169307,0.5635348,2.6341658,-2.569165,-0.59807885,0.85897022,3.0179825,44.562626,7,0.19444445,0,68,0,36,4,7,0.19444445,68,0,25.317108,17.742165,10.781574,10.781574,16.04735,10.596042,5.2247448,5.2247448,15,15,0.90241885,15,0,-0.79279166,-0.44917175,0.21029675,3.0315428,-0.95673722,-0.60146272,-0.0051647602,2.8856483,-0.52804506,-0.28766888,0.24988787,3.2111399,28.569445,12.029903,5.7969322,28.569445,12.029903,5.7969322,10.10846,16,11,0,3,-6.7639999,1.83549,10.198722,0,1,18,0,3,13,5,10.28,-10.28,5.941967,-5.941967,0.035772827,0.066033043,0,134.42699,58.859146,33.464725,113.5659,0,0,0,0,0,0,0,0,97.961723,0.51736706,0.2235148,0.2235148,0.48263294,0.7764852,0.25911814,226.75085,97.961723,97.961723,211.52762,340.31674,113.5659,0.46666667,0.875,10.28,-10.28,0.054474708,0.066147856,0.20437486,0.2235148,0.2235148,0.79562515,0.7764852,0.57211035,89.573105,97.961723,97.961723,348.70538,340.31674,250.74365,8,1,3,0.054474708,0.066147856,1,-7.573,279.23749,0,158.20274,62.778774,0,0,0,0,0,0,10.12528,54.999439,279.23749,0,103.2033,0,0,62.778774,0,268.67999,0.33644459,6.1699252,3.6876404,9.8933134,438.27847,558.98431,12.518781,0,0,0,167.67766,44.125496,161.75491,504.43799,3461,65,178,0.043415893,0,0.06599243,0,0,0,0,0,0,0,0,0.10940832,0,negative
138,O1C(C)C(O)C(O)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CO,,Source Mulliner,75.814201,0,0,3,5,12,0,12,0,67,6,18,39,23,100.42052,1.4988139,0,0,27,0,0,28,0,0,12,0,0,1.4874921,-2.7353961,-0.6050446,0.66056019,2.7720587,-2.8354287,-0.5948168,0.5766657,2.7505026,-2.5193965,-0.45078903,0.78014976,2.9829113,39.231796,5,0.11627907,12,71,3,43,6,5,0.11627907,56,0,28.386023,21.08,15.947229,17.264702,18.427776,12.336667,8.6656675,10.43087,6,6,0.83099782,14,0,-0.79498768,-0.44137377,0.093408853,3.0540159,-0.94628066,-0.39459354,0.01006744,3.0859485,-0.52454668,-0.23993687,0.1955059,3.2940836,30.457544,11.588773,5.1278634,24.961258,9.4452286,4.1628561,6.0452514,12,6,0,3,0.72899997,-3.9356999,13.077154,0,1,27,0,5,8,4,7.7140002,-7.7150002,4.3434529,-4.3434529,0.050041482,0.08955539,93.90715,102.16599,19.856222,36.530468,61.945034,0,0,33.211121,24.509808,0,0,0,40.700764,54.116508,0.66427958,0.3266741,0.2030596,0.33572039,0.6733259,0.13266079,310.18076,152.53821,94.817276,156.76231,314.40485,61.945034,0.5,1,7.7140002,-7.7150002,0.072595283,0.088139988,0.45847479,0.29125407,0.2030596,0.54152524,0.70874596,0.3384656,214.08162,135.99907,94.817276,252.86143,330.944,158.04417,7,1,5,0.072595283,0.088139988,0.58974361,0.13037001,163.31125,17.062834,73.794441,20.926258,66.837883,54.252274,0,52.929554,44.20546,49.056297,12.98968,93.586426,163.31125,0,69.244835,0,109.53477,37.98909,68.709885,200.28,0.31356117,6.4262648,3.5642774,10.328881,466.94305,655.24719,48.212032,0,0,0,254.43719,40.084057,129.61356,544.50897,4392,83,220,0.11713333,0,0.2821525,0,0.2,0,0,0,0,0,0,0.59928584,0,negative
139,O1C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1OC(=O)c1cc(O)c(O)c(O)c1,,Source Mulliner,74.865448,0,0,3,5,15,0,18,0,66,11,26,44,21,103.55244,1.5689763,0,0,26,0,0,22,0,0,18,0,0,1.4969965,-2.6682281,-0.91733515,0.97006691,2.7807641,-2.8773775,-0.97846073,0.82681811,2.5625739,-2.4879851,-0.73496395,1.1279199,2.9443045,34.588554,6,0.12765957,18,69,3,47,3,9,0.19148937,48,0,32.618073,21.627941,13.850853,15.789646,20.581203,11.97955,7.0474348,9.2323132,4,4,0.91498011,16,0,-0.77029872,-0.52225441,0.29056177,2.7966008,-0.9432742,-0.41525209,0.16421077,2.7732959,-0.52105147,-0.30076557,0.38561425,3.0117607,36.829334,15.48,8.5448961,29.169649,12.190396,6.7023001,8.0815821,18,11,0,3,1.336,-2.5090599,13.456387,0,1,24,0,4,8,3,10.608,-10.608,6.0285759,-6.0285759,0.049147904,0.06370651,0,53.544865,90.841461,22.309816,113.5659,44.125496,0,73.529427,0,0,0,0,45.708275,90.450455,0.44979686,0.39261881,0.25494274,0.55020314,0.60738122,0.2952604,240.22557,209.68816,136.15874,293.85013,324.38754,157.69139,0.4375,0.77777779,10.608,-10.608,0.059766214,0.064102568,0.38047221,0.39261881,0.25494274,0.61952776,0.60738122,0.36458501,203.20096,209.68816,136.15874,330.87473,324.38754,194.716,9,0,4,0.059766214,0.064102568,1,-0.31940001,279.23749,23.236393,80.458504,0,81.143372,0,0,105.85911,0,47.190853,13.50183,115.5862,279.23749,0,93.206528,0,105.85911,23.236393,0,310.66,0.28022119,6.5545888,3.8625317,10.669323,534.07568,680.28143,43.204517,0,0,0,202.97882,81.053764,192.44064,622.44397,6997,80,234,0.19179305,0,0.017038681,0,0.3,0,0,0,1,0,0,1.5088317,0,negative
140,Oc1cc(O)ccc1CCCCCC,,Source Mulliner,34.726273,0,0,1,2,2,0,6,0,32,2,4,14,12,39.921799,1.2475562,0,0,12,0,0,18,0,0,2,0,0,2.1240301,-2.6601613,-0.58955556,0.65331006,2.5959773,-2.5054317,-0.49751627,0.68002504,2.7554302,-2.4082203,-0.43659765,0.78787625,2.8509228,19.677727,5,0.35714287,6,32,0,14,7,5,0.35714287,26,0,10.388906,8.6620121,7.7675848,8.3889055,6.736382,5.2459078,4.7986941,5.5816817,0,0,0.66420859,10,0,-0.8006202,-0.38713318,0.088694759,2.4295874,-0.7646575,-0.26157933,0.10101935,2.5883167,-0.53172779,-0.21087717,0.20552845,2.6753764,12.071428,6.4775085,4.3878117,10.072048,5.3230319,3.5639319,3.8295596,2,2,1,0,3.8659999,-3.3975501,5.8196006,0,1,6,1,1,5,0,1.658,-1.658,1.1253325,-1.1253325,0.1931216,0.3196831,55.45002,29.713198,0,0,20.648346,0,0,44.120975,57.106522,0,0,0,0,15.535081,0.83743203,0.5246008,0.06979733,0.16256797,0.47539917,0.092770644,186.39072,116.76257,15.535081,36.183426,105.81156,20.648346,0.5,1,1.658,-1.658,0.27141133,0.32086852,0.83743203,0.24489966,0.06979733,0.16256797,0.75510031,0.092770644,186.39072,54.508331,15.535081,36.183426,168.06581,20.648346,5,0,1,0.27141133,0.32086852,1,3.2205701,50.770454,0,0,0,3.185575,18.868406,0,52.929554,75.473625,43.81287,5.7617602,0,50.770454,0,13.672431,0,147.27158,0,33.326015,40.459999,0.59167278,4.8073549,3.0396645,7.257206,222.57414,292.48944,0,0,0,0,175.00198,0,27.133842,194.274,354,16,62,0.58321941,1,0.029137889,0,0,0,0,0,0,0,1,0.61235732,0,negative
141,ClC(Cl)(Cl)SN1C(=O)C(NC1=O)C(CCCC)CC,,Source Mulliner,43.93948,0,0,2,3,2,0,0,0,36,1,3,19,11,69.8218,1.9394944,0,0,11,3,0,17,0,2,2,0,1,2.6742437,-2.7213941,-0.42127556,0.3119956,2.7333755,-2.7254424,-0.20161405,0.68949997,2.786442,-2.4782119,-0.1780922,0.62126946,2.9837413,26.680519,6,0.31578946,0,36,2,19,8,7,0.36842105,34,0,14.629392,13.873263,7.4831276,7.6378284,8.7970419,8.1077909,3.8527186,3.8973768,2,2,0.92698425,10,0,-0.80051404,-0.35503998,-0.067475416,2.6386976,-1.1684952,-0.27370369,0.26006052,2.6793051,-0.53182924,-0.16765162,0.32287461,2.8776431,17.052631,7.1358023,4.7950053,19.776165,8.3447952,5.6437325,8.6856871,4,1,1,0,5.22508,-6.39364,8.1326828,1,1,5,1,1,6,0,3.0899999,-3.0899999,1.6002417,-1.6002417,0.21004003,0.20330028,87.334221,4.2653861,3.1459606,8.6190128,0,12.949531,17.440542,8.701313,152.34514,0,0,13.566921,13.566921,0.13689101,0.8209691,0.58470553,0.084672831,0.1790309,0.41529447,0.094358064,264.41101,188.31718,27.270733,57.660805,133.75465,30.390074,0.5,1,3.0899999,-3.0899999,0.35598704,0.23624596,0.43638334,0.43272954,0.43272954,0.56361663,0.56727046,0.13088709,140.54678,139.37,139.37,181.52505,182.70183,42.155048,5,1,1,0.35598704,0.23624596,0.42105263,4.0991001,18.01075,11.607301,27.844185,0,4.4107962,0,0,0,75.473625,239.94119,8.0353699,47.724434,1.5185606,22.421547,3.9819686,0,75.473625,10.088739,216.07898,49.41,0.48546076,5.2479277,3.0770032,8.2084694,322.07184,375.08078,27.133842,0,0,5.6825762,219.7048,53.7435,32.816418,347.694,718,26,92,0.30721346,0,0.079924025,0,0.7,1,0,0,0,0,1,1.0871375,0,negative
142,O(C(=O)CCCCCCCCCCCCCCCCC)CC(O)CO,,Source Mulliner,68.173309,0,0,2,3,3,0,0,0,67,2,5,25,20,79.711975,1.189731,0,0,21,0,0,42,0,0,4,0,0,3.1126325,-2.7471435,-0.46483555,0.60052079,2.6779826,-2.6759164,-0.55959439,0.47168583,2.8506463,-2.4931383,-0.38816231,0.65774226,2.9327061,48.788692,19,0.79166669,0,66,1,24,18,20,0.83333331,65,0,18.589729,16.516195,14.805272,14.882623,12.201907,10.648507,9.3771572,9.4318514,1,1,0.64513713,22,0,-0.80476159,-0.40554535,0.11159939,2.738348,-0.93936247,-0.27115771,-0.008851069,2.8747425,-0.53571469,-0.21745662,0.15369512,2.9504037,25,20.313601,20.166666,24.086359,19.539797,19.375162,18.825703,4,2,1,1,6.0229998,-7.5310602,10.57303,0,1,0,0,0,19,2,2.3599999,-2.3599999,2.2118928,-2.2118928,0.11855822,0.17739889,157.98982,51.229515,4.9049287,0,20.648346,14.708499,0,8.701313,140.56607,0,0,0,13.566921,18.038837,0.84440118,0.42028895,0.07344126,0.15559879,0.57971108,0.082157537,363.39163,180.87314,31.605757,66.962601,249.48111,35.356846,0.5,1,2.3599999,-2.3599999,0.2792373,0.28813559,0.76352012,0.07344126,0.07344126,0.23647988,0.92655873,0.16303861,328.58414,31.605757,31.605757,101.77012,398.7485,70.16436,11,0,0,0.2792373,0.28813559,1,5.1443,50.770454,7.7454643,41.330753,41.852516,0,0,0,0,301.8945,33.326015,10.35976,34.862103,50.770454,0,6.4686494,0,301.8945,49.59798,33.326015,66.760002,0.39080217,5.5849624,4.2347398,8.9048929,430.35425,555.79346,13.566921,0,0,0,334.91983,17.212255,40.700764,358.56299,2456,24,98,0.2230905,0,0.07988178,0,0.8,1,0,0,1,0,1,2.1029723,0,negative
143,Clc1ccc(cc1)C\C(=C/CN1CCCC1)\c1ccccc1,,Source Mulliner,53.149445,0,0,2,3,1,0,12,0,44,0,1,22,21,55.668934,1.265203,0,0,20,1,0,22,0,1,0,0,0,1.5045359,-2.5515523,-0.61978775,0.66917765,2.6784561,-2.6187086,-0.50871336,0.80591482,2.6994426,-2.2512233,-0.47023776,0.85431087,2.9495325,26.450554,5,0.20833333,12,46,1,24,3,5,0.20833333,33,0,15.200459,13.59725,12.016144,13.62311,10.809663,8.4017115,6.8860812,9.0075684,0,0,0.68791014,11,0,-0.86031008,-0.38313639,0.073133662,2.6314657,-0.95881009,-0.26386139,0.16445385,2.7359259,-0.52623183,-0.20504592,0.19305076,2.9159446,16.84375,8.7408953,5.2631578,13.813426,7.0962181,4.2416019,4.4555945,1,0,1,1,5.5170002,-5.20123,9.4989986,0,1,18,1,3,6,1,2.9349999,-2.9360001,1.1261399,-1.1261399,0.056134325,0.2652401,68.896706,42.653858,0,0,0,0,0,83.624016,127.62118,0,0,0,0,0,1,0.65442371,0,0,0.34557629,0,322.79575,211.24519,0,0,111.55056,0,0.45454547,0.83333331,2.9349999,-2.9360001,0.13901192,0.27588555,0.81247216,0.48497561,0.037964884,0.18752784,0.51502442,0.14956295,262.26257,156.54807,12.254904,60.533192,166.2477,48.278286,6,0,3,0.13901192,0.27588555,0.31818181,5.0618701,0,3.1243138,0,55.318733,6.37115,18.868406,3.5006065,179.61742,37.736813,39.148643,9.5249004,0,3.1243138,0,9.8717566,3.185575,233.03706,55.318733,39.148643,3.24,0.46637034,5.5849624,3.2602067,8.635829,322.79575,453.33829,0,0,0,0,307.13626,0,0,311.85599,1124,27,110,0.071328782,0,0.21363965,0,0.5,1,0,0,0,0,1,0.78496844,0,negative
144,O(C(=O)C1(CCCC1)c1ccccc1)CCOCCN(CC)CC,,Source Mulliner,59.376583,0,0,2,3,3,0,6,0,55,0,3,24,19,73.201248,1.3309318,0,0,20,0,0,31,0,1,3,0,0,1.6871291,-2.6775415,-0.34239835,0.35452479,2.7743969,-2.7553244,-0.27692324,0.41128814,2.8580499,-2.4033606,-0.17990166,0.51905179,3.0179193,40.659416,10,0.40000001,6,56,1,25,9,11,0.44,49,0,17.252867,15.129778,13.457819,14.261302,11.725511,9.254961,7.0320039,8.0151672,0,0,0.67044795,14,0,-0.85607094,-0.37038955,-0.086798683,2.7559934,-0.9588241,-0.26615351,-0.026031263,2.8059514,-0.53139472,-0.1588271,0.070669018,2.9922245,20.313601,10.871094,5.7619047,17.620398,9.3683681,4.9421296,6.878099,4,0,1,0,3.92974,-3.85497,9.8315811,0,1,11,1,2,11,1,3.263,-3.2639999,1.869061,-1.869061,0.14596431,0.20129022,98.500046,91.773125,0,0,0,14.708499,0,45.995815,116.1725,0,0,0,13.566921,5.0075121,0.91371316,0.46858001,0.048154671,0.08628682,0.53141999,0.038132146,352.4415,180.74275,18.574432,33.282932,204.98167,14.708499,0.5,1,3.263,-3.2639999,0.20196138,0.24816176,0.6948241,0.21273606,0.048154671,0.30517587,0.78726393,0.25702119,268.01062,82.057495,18.574432,117.71378,303.66693,99.139351,7,0,2,0.20196138,0.24816176,1,3.4000001,0,10.869778,45.861992,118.09751,3.185575,0,0,88.215919,75.473625,66.652031,9.6154003,45.861992,3.1243138,0,3.185575,0,163.68954,125.84297,66.652031,38.77,0.42571631,5.643856,3.6221771,8.8344765,385.72443,497.38684,16.070677,0,0,0,330.37582,17.212255,16.070677,333.47198,1594,34,114,0.054501779,0,0.067366622,0,0.6,1,0,0,0,0,1,0.7218684,0,negative
145,O(C1CCCCC1)c1ccc(cc1)C(OCCCN1CCCCC1C)=O,,Source Mulliner,64.230171,0,0,2,3,3,0,6,0,59,0,3,26,21,77.74855,1.317772,0,0,22,0,0,33,0,1,3,0,0,1.2546824,-2.8172138,-0.55608559,0.60017675,2.7285764,-2.8239586,-0.46927035,0.70709133,2.8338375,-2.5452483,-0.40999109,0.75389421,2.9952469,42.845833,7,0.25,6,61,1,28,4,8,0.2857143,54,0,18.192024,16.121342,14.449383,15.200459,12.720346,10.400867,8.3734627,9.2684212,1,1,0.67532748,17,0,-0.85575736,-0.37702215,0.034651347,2.7387409,-0.9524253,-0.26914644,0.14180283,2.8034518,-0.52734089,-0.19910058,0.1563718,2.9729917,20.727041,11.111111,6.8429751,18.186718,9.6958389,5.9479103,6.7821341,4,0,1,0,5.5370002,-4.4691501,10.54036,0,1,18,0,3,11,2,2.7720001,-2.773,1.7674427,-1.7674427,0.16623557,0.19320631,129.44685,58.172443,0,0,0,14.708499,0,124.46619,34.805252,0,0,0,13.566921,5.0075121,0.91245335,0.46780166,0.048857756,0.087546654,0.53219837,0.038688894,346.89075,177.84587,18.574432,33.282932,202.3278,14.708499,0.47058824,0.8888889,2.7720001,-2.773,0.22871573,0.29210243,0.78254735,0.17779781,0.048857756,0.21745263,0.82220221,0.16859487,297.50391,67.594048,18.574432,82.669762,312.57962,64.095329,9,0,3,0.22871573,0.29210243,1,4.8193998,10.999887,10.869778,21.450506,57.805416,27.047791,0,0,70.572739,169.81564,38.569443,10.37285,34.862103,14.124202,0,18.879622,0,240.38838,65.55088,33.326015,38.77,0.41210872,5.8073549,3.8689671,9.0453281,380.17368,532.34912,16.070677,0,0,0,323.40149,17.212255,16.070677,359.50998,2140,35,128,0.081799336,0,0.2935636,0,0.6,1,0,0,0,0,1,0.97536296,0,negative
146,S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(Oc1ccccc1)C,,Source Mulliner,52.36586,0,0,2,4,5,0,6,0,45,3,8,25,15,77.59832,1.7244071,0,0,17,0,0,20,0,2,5,0,1,1.5508246,-2.6474495,-0.54667783,0.55136395,2.8506894,-2.9057541,-0.52255177,0.56809527,2.754391,-2.3935597,-0.3495357,0.75173664,3.1312971,31.574141,5,0.18518518,6,47,3,27,4,6,0.22222222,38,0,18.353006,14.948318,10.696153,11.654336,11.720051,8.8500319,4.9760675,6.0158553,4,4,0.81146449,13,0,-0.83752483,-0.3874324,0.064387061,2.7091529,-1.16562,-0.37381613,0.11565491,2.6575532,-0.53704756,-0.21454424,0.19248548,2.9690688,19.753086,7.5526471,3.8399999,16.276581,6.1701703,3.1169572,4.0171709,7,2,1,0,1.783,-3.82217,9.3457937,0,1,14,1,3,5,0,5.1589999,-5.1599998,2.6125538,-2.6125538,0.10862035,0.13015334,38.388474,46.846992,16.318872,8.6190128,10.324173,40.607563,0,80.752838,36.764713,19.760618,0,0,40.700764,10.408187,0.70803159,0.53903097,0.14623775,0.29196841,0.46096903,0.14573067,247.45152,188.38712,51.108952,102.04069,161.10509,50.931732,0.46153846,0.85714287,5.1589999,-5.1599998,0.12773794,0.12693799,0.580136,0.37810311,0.20277868,0.41986397,0.62189692,0.2170853,202.75302,132.14409,70.869568,146.73918,217.34811,75.869621,7,0,3,0.12773794,0.12693799,1,1.0856,29.010639,21.387344,88.366364,25.385227,0,0,0,88.215919,0,137.44101,9.2191496,71.586647,14.124202,43.395977,22.023142,0,88.215919,18.263031,132.19759,95.940002,0.42433795,5.7548876,3.4894521,8.9771347,349.49222,449.09174,29.637598,0,0,5.6825762,226.02019,40.607563,62.454014,364.422,1587,39,136,0.035255119,0,0.11658752,0,0.6,1,0,0,0,0,1,0.75184262,0,negative
147,OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C#C,,Source Mulliner,57.234203,0,0,2,2,2,0,0,0,51,1,3,23,20,60.449089,1.1852763,0,0,21,0,0,28,0,0,2,0,0,1.6312265,-2.9429076,-0.51462632,0.46200222,2.9619639,-2.8643041,-0.4578748,0.47254881,3.0334904,-2.688081,-0.33168712,0.64113706,3.2115765,31.567797,0,0,0,54,2,26,3,1,0.03846154,51,1,16.457819,14.399068,13.543606,14.457819,10.839101,9.2802849,8.8525543,9.7617502,6,6,0.6743778,11,0,-0.79380322,-0.37774864,0.013840009,3.285089,-0.88826478,-0.31155914,-0.0011834484,3.3677521,-0.53898191,-0.20894657,0.14623766,3.5136616,16.467455,5.2471604,2.0828402,14.352071,4.5429964,1.7943195,2.8348436,2,1,1,0,3.474,-5.38272,9.0687723,0,1,21,1,4,1,0,2.039,-2.039,1.4076176,-1.4076176,0.15018769,0.26710927,115.33596,4.2653861,4.2653861,8.458519,10.324173,0,0,73.164093,55.51239,25.854858,0,0,13.566921,7.7675405,0.90060562,0.5521425,0.066980973,0.099394411,0.44785747,0.032413434,286.8566,175.8658,21.334461,31.658634,142.64943,10.324173,0.45454547,0.83333331,2.039,-2.039,0.24276607,0.33349681,0.86711562,0.24319483,0.073914833,0.13288435,0.75680518,0.058969524,276.18954,77.461258,23.543001,42.325691,241.05397,18.782692,6,1,4,0.24276607,0.33349681,0,3.8826079,25.385227,5.6876111,23.862217,17.030573,44.72057,3.185575,0,17.643185,150.94725,66.652031,9.0492802,23.862217,25.385227,13.232388,20.216148,0,168.59042,37.175793,66.652031,37.299999,0.46357921,5.7004399,3.0615723,8.7692938,318.51523,463.3204,13.566921,0,0,0,255.14445,8.458519,27.133842,312.453,1034,51,138,0.3040837,0,0.077599056,0,0.8,1,0,0,0,0,1,1.1816827,0,negative
148,O(C(CN1CCCCC1)COC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,,Source Mulliner,63.231411,0,0,2,3,3,0,12,0,56,2,5,29,20,85.967529,1.5351344,0,0,22,0,0,27,0,3,4,0,0,1.434335,-2.7854974,-0.62817127,0.6886754,2.7104816,-2.8315687,-0.53807992,0.79008609,2.7403514,-2.5187814,-0.47861153,0.83543766,2.9685607,38.56459,7,0.22580644,12,58,2,31,4,11,0.3548387,44,0,20.313345,16.380808,13.3006,14.907567,14.186673,9.9274206,6.6378636,8.4494896,1,1,0.72479415,15,0,-0.85161483,-0.38920116,0.081471361,2.6999238,-0.9944694,-0.26896843,0.16445385,2.7099285,-0.5253703,-0.21605732,0.19305076,2.9378655,23.658689,13.420118,9.3471603,17.930931,10.063363,6.9542594,6.2222576,7,2,1,0,3.39974,-4.38908,11.213341,0,1,18,1,3,9,0,5.4039998,-5.4039998,2.6150267,-2.6150267,0.13973565,0.11550152,77.776062,70.401314,4.9049287,17.238026,0,0,38.399021,92.806892,82.230736,0,0,27.133842,5.0075121,0.27378201,0.82984406,0.49847829,0.077888772,0.17015594,0.50152171,0.092267163,345.35794,207.45276,32.415134,70.814156,208.71935,38.399021,0.46666667,0.875,5.4039998,-5.4039998,0.14433753,0.14988898,0.64561445,0.37235597,0.077888772,0.35438555,0.627644,0.27649677,268.68674,154.96417,32.415134,147.48538,261.20795,115.07024,8,0,3,0.14433753,0.14988898,1,4.3383002,0,53.779087,28.468426,76.244995,0,0,0,176.43184,56.605217,53.237926,11.20374,69.724205,3.1243138,0,6.4686494,41.534996,233.03706,90.878265,0,79.900002,0.3796615,5.9541965,3.6870291,9.4352055,416.17212,548.39709,27.133842,0,0,11.365152,310.32504,43.406532,38.498993,397.47501,2572,36,140,0.01655486,0,0.58799762,1,0.4,0,0,0,1,0,1,2.0045524,0,negative
149,O(CC)c1cc(ccc1OCC)Cc1nccc2c1cc(OCC)c(OCC)c2,,Source Mulliner,65.884995,0,0,3,4,5,0,16,0,58,0,5,29,24,80.842346,1.3938336,0,0,24,0,0,29,0,1,4,0,0,1.6036336,-2.4311776,-0.51477468,0.33365142,2.396714,-2.4198668,-0.48340499,0.45776224,2.5167754,-2.1749618,-0.25642082,0.59630269,2.6731613,40.687004,10,0.32258064,17,60,0,31,3,10,0.32258064,43,0,20.639618,17.657192,15.576985,17.104084,14.193733,10.25328,7.8002768,9.6524916,0,0,0.69471878,15,0,-0.78677607,-0.4052195,-0.10378819,2.6650641,-0.89125085,-0.30825269,0.056920934,2.8168271,-0.51607084,-0.18939328,0.068426155,2.9526041,23.658689,12.142772,6.2571902,18.734169,9.530097,4.8787384,6.156498,5,0,1,1,4.7014799,-5.47083,11.616188,0,1,17,1,3,10,1,3.1110001,-3.1159999,2.0307033,-2.0307033,0.052524123,0.16860816,87.37117,130.48552,33.834076,0,0,0,0,140.68231,12.254904,0,0,0,5.6825762,10.015024,0.9626537,0.40120044,0.037346289,0.037346289,0.59879953,0,404.62799,168.63481,15.6976,15.6976,251.69077,0,0.46666667,0.875,3.1110001,-3.1159999,0.092253298,0.19897304,0.79966938,0.21753509,0.037346289,0.20033063,0.78246492,0.16298434,336.12149,91.435562,15.6976,84.204086,328.89001,68.506485,8,0,3,0.092253298,0.19897304,1,5.4203701,43.99955,16.78553,0,83.705032,5.9423227,18.868406,0,128.21939,0,154.27777,11.5667,0,60.78508,0,26.916035,5.1459289,141.94186,83.705032,133.30406,49.810001,0.3796615,5.9541965,3.6281934,9.4263477,420.32559,569.29364,15.6976,0,0,0,383.9859,0,15.6976,395.49899,2364,46,144,0.30499101,0,0.25712475,0,0.6,1,0,0,0,0,1,1.1621158,1,positive
150,O1C2CC(=O)N3C4C5(C6N(CC(C(C24)C6)=CC1)CC5)c1c3cccc1,,Source Mulliner,55.433445,0,0,1,1,3,0,6,0,47,0,3,25,20,66.719513,1.4195641,0,0,21,0,0,22,0,2,2,0,0,1.4519042,-2.8747821,-0.55576396,0.60685295,2.9703324,-2.9460478,-0.47870412,0.67554331,2.9298034,-2.6249356,-0.4100298,0.75915778,3.2310908,30.884554,0,0,6,53,2,31,2,0,0,45,0,16.336134,14.227067,12.516144,13.474327,12.287661,9.7502728,7.425704,8.6522322,6,6,0.73713273,8,0,-0.8533417,-0.4130601,0.052872185,3.3083243,-0.99908763,-0.3521412,0.1243977,3.3158643,-0.52348578,-0.21843879,0.1621919,3.5605471,14.984391,4.8811994,1.6077509,12.363418,3.9932079,1.3068794,1.974788,4,0,1,0,1.038,-2.8323801,9.2754679,0,1,30,1,7,0,1,3.7249999,-3.7249999,1.653757,-1.653757,0.13942391,0.22476867,91.680176,70.091972,0,0,12.949531,0,0,31.86607,51.228157,0,0,0,13.566921,2.503756,0.89404297,0.36206558,0.058676396,0.10595702,0.63793445,0.047280632,244.86638,99.164902,16.070677,29.020208,174.72168,12.949531,0.5,1,3.7249999,-3.7249999,0.15275168,0.21744967,0.64942992,0.29852605,0.11148454,0.35057008,0.70147395,0.23908554,177.87013,81.762276,30.534121,96.016441,192.12431,65.482323,4,0,7,0.15275168,0.21744967,1,2.0925,3.1243138,8.3830976,49.294689,57.805416,12.007167,3.185575,0,88.215919,56.605217,2.7567475,9.3409004,34.862103,3.1243138,11.945906,20.803736,2.7567475,144.82114,63.064198,0,32.779999,0.46645451,5.9541965,2.7191648,9.072176,273.8866,453.67542,16.070677,0,0,0,226.51677,12.949531,16.070677,334.41901,1096,63,164,0.1086245,0,0.74114144,1,0.3,0,0,0,0,0,1,1.149766,0,negative
151,O(C(=O)CCCCCC)C1(CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C)C#C,,Source Mulliner,75.264137,0,0,2,3,2,0,0,0,68,0,2,30,25,81.389381,1.1969026,0,0,27,0,0,38,0,0,3,0,0,1.4435146,-2.9274724,-0.52643186,0.45094267,2.9576585,-2.8513181,-0.45501873,0.48629907,3.0249081,-2.6742339,-0.33002889,0.60989344,3.2045243,45.373867,6,0.18181819,0,71,3,33,7,8,0.24242425,67,1,21.35516,18.881235,17.65649,18.648054,14.437619,12.367739,11.551243,12.521117,6,6,0.6695841,17,0,-0.79960167,-0.40354985,0.010236819,3.306869,-0.85547805,-0.29213762,0.014550986,3.3842208,-0.53758758,-0.22366542,0.14499767,3.5333531,23.168043,9.469388,4.1991668,20.221508,8.2245121,3.6344521,5.5437346,3,0,1,1,5.9499998,-7.74822,12.023784,0,1,21,1,4,7,1,2.359,-2.359,1.8233213,-1.8233213,0.14455634,0.16185598,170.95653,4.2653861,4.2653861,8.458519,0,14.708499,0,81.86541,81.616325,25.854858,0,0,29.637598,0,0.89482188,0.51935339,0.070293151,0.10517813,0.48064661,0.034884974,377.28241,218.9742,29.637598,44.346096,202.65431,14.708499,0.47058824,0.8888889,2.359,-2.359,0.27935565,0.24162781,0.86952221,0.20341223,0.075531274,0.13047779,0.79658777,0.054946519,366.61536,85.764397,31.846138,55.013157,335.86411,23.167019,9,1,4,0.27935565,0.24162781,0.26666668,6.0138078,0,13.433075,58.724319,17.030573,49.131367,3.185575,0,17.643185,245.28928,66.652031,11.8508,58.724319,0,17.643185,20.216148,0,262.93246,44.921257,66.652031,43.369999,0.37824166,6.044394,3.662885,9.5020094,421.62851,613.2135,27.133842,0,0,0,336.39548,25.670774,27.133842,410.59799,2493,57,164,0.38094935,0,0.4777281,0,0.9,1,0,0,0,0,1,1.7586775,1,positive
152,O(C(=O)CNC(C(=O)N1CCC1C(=O)NCc1ccc(cc1)\C=N\NO)C1CCCCC1)CC,,Source Mulliner,75.087753,0,0,3,5,6,0,6,0,69,4,10,34,20,108.7049,1.5754334,0,0,24,0,0,35,0,5,5,0,0,1.4641236,-2.8232954,-0.64311683,0.67521429,2.7945697,-2.9140282,-0.5583663,0.67976439,2.8732097,-2.5701139,-0.50206029,0.80691248,3.0466228,45.692245,12,0.33333334,6,71,4,36,5,14,0.3888889,61,0,24.338287,19.664503,15.18987,16.225405,16.528408,12.014084,8.1596842,9.2895899,2,2,0.74251515,20,0,-0.87829256,-0.41780454,0.089266092,2.9116294,-1.1553142,-0.35599703,0.13042763,2.9033349,-0.57259196,-0.23358198,0.19601405,3.1430671,28.569445,15.29742,8.8177776,22.632254,12.027764,6.8965697,8.0063362,10,4,1,0,2.7950001,-4.6150799,12.848267,1,1,17,0,3,13,3,6.1849999,-6.1849999,3.2381701,-3.2381701,0.085278995,0.10817022,103.1616,103.48551,11.764974,17.238026,36.223236,14.708499,0,49.268696,84.201599,0,9.4210396,0,52.003796,2.6406472,0.78192037,0.4080326,0.11287431,0.2180796,0.5919674,0.10520529,378.54144,197.53578,54.644444,105.57618,286.58185,50.931732,0.5,1,6.1849999,-6.1849999,0.1065481,0.14551334,0.53007621,0.25690386,0.15108627,0.46992382,0.74309617,0.31883755,256.61923,124.37168,73.143524,227.4984,359.74594,154.35487,10,0,3,0.1065481,0.14551334,1,1.5844001,56.524063,21.387344,133.36893,57.805416,10.781946,16.663008,0,70.572739,113.21043,51.765594,12.69689,82.58654,19.787321,86.538963,14.335087,0,202.22275,76.068443,50.540371,132.36,0.33644459,6.1699252,4.0064077,9.8662319,484.11761,637.79706,50.121803,0,0,20.306301,290.4751,63.410824,93.076202,473.57401,4072,48,166,0.041049153,0,0.58821738,1,0.3,0,0,0,0,0,1,0.92926651,1,positive
153,Clc1c2c(C(O)=C3C(CC4C(O)(C(O)=C(C(O)=O)C(=O)C4N(C)C)C3=O)C2O)c(O)cc1,,Source Mulliner,60.793861,0,0,3,4,10,0,6,0,52,9,19,32,19,89.216316,1.7156984,0,0,21,1,0,20,0,1,9,0,0,1.7933124,-2.7697041,-0.58767062,0.62930548,2.8373985,-2.8643808,-0.5828259,0.69163203,2.8016202,-2.5379915,-0.41583273,0.8398332,3.0642452,27.13814,2,0.057142857,6,55,5,35,4,2,0.057142857,44,0,23.858925,17.660341,12.171208,13.281574,14.849872,10.006725,6.2985473,7.6656852,5,5,0.87837613,11,0,-0.84902066,-0.4587746,0.11648975,3.0637114,-0.96495491,-0.39286757,0.090798832,3.0588467,-0.52280825,-0.25392142,0.26202145,3.3041713,25.103674,8.5872574,3.4482758,21.139765,7.1892109,2.875011,4.7493196,10,6,1,1,0.47499999,-2.71577,10.838985,0,1,21,0,4,2,3,6.9219999,-6.9219999,3.5155699,-3.5155699,0.084476255,0.10994214,53.799225,42.029472,10.667059,8.458519,70.403557,14.708499,0,79.688499,29.581947,0,0,0,40.700764,46.60524,0.56530643,0.49560073,0.22011243,0.43469355,0.5043993,0.21458113,224.22472,196.57645,87.306007,172.41806,200.06633,85.112053,0.45454547,0.83333331,6.9219999,-6.9219999,0.10199364,0.1170182,0.40650666,0.38894784,0.22011243,0.59349334,0.61105216,0.3733809,161.23793,154.27336,87.306007,235.40485,242.36943,148.09885,6,0,4,0.10199364,0.1170182,0.4375,0.80309999,76.155678,22.245001,75.568619,76.155678,15.192742,77.408951,3.5006065,40.529797,25.337055,44.392071,10.90628,71.586647,79.279991,84.977272,37.180382,5.2434282,54.154774,19.120686,104.94302,175.83,0.3597711,6.129283,3.2246816,9.7660599,396.64279,530.34454,0,0,0,0,203.11096,31.625538,122.10229,465.84198,2388,75,184,0.52147007,1,0.22490609,0,0.1,0,0,0,0,0,1,0.84637618,0,negative
154,OC1N=C(NC(C1)C1NC(=O)/C(/NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CC(N)CCCN)CNC1=O)CO)CO)=C/NC(=O)N)N,,Source Mulliner,94.992096,0,0,3,5,13,0,0,0,91,15,28,48,16,161.45853,1.7742695,0,0,25,0,0,43,0,13,10,0,0,2.4596334,-2.6806333,-0.57500613,0.62745595,2.7019224,-2.9342883,-0.60079443,0.58020663,2.6317048,-2.4273529,-0.42941704,0.72442484,2.9414594,57.673901,10,0.20408164,0,92,9,49,7,12,0.24489796,83,0,35.965527,25.731649,14.775657,15.601565,22.678381,14.693866,6.2380004,6.6742344,7,7,0.83298475,19,0,-0.84263146,-0.45857248,0.10302936,3.0354369,-1.3712342,-0.4766297,0.079283908,2.8656037,-0.52476639,-0.25212511,0.18955958,3.2686787,44.161598,22.831038,15.650887,33.046616,16.972692,11.582064,11.685209,23,19,0,3,-9.0509996,-0.73914999,16.208685,0,1,23,0,1,22,5,15.944,-15.944,7.404068,-7.404068,0.042892553,0.053009037,97.406075,88.498566,53.759445,128.50568,82.770645,25.899061,17.440542,30.594952,0,0,0,19.249496,81.401527,51.002228,0.58942807,0.26938745,0.22416398,0.41057193,0.73061258,0.18640797,398.76471,182.2482,151.65324,277.76349,494.28,126.11024,0.47368422,0.89999998,15.944,-15.944,0.043276466,0.062092323,0.23741801,0.2489167,0.22416398,0.762582,0.75108331,0.53841799,160.61998,168.39917,151.65324,515.9082,508.12903,364.25497,10,0,2,0.043276466,0.062092323,1,-8.8828001,351.83044,38.28175,173.10493,78.731674,0,19.542276,0,17.214357,75.473625,23.862217,16.389959,167.03551,92.941208,144.086,32.688381,131.58875,92.687981,117.01342,0,392.85999,0.25379547,6.6147099,3.8702769,10.946157,676.5282,823.18433,100.65102,0,0,80.945587,215.1463,123.76884,257.78235,685.70001,8372,75,230,0.21874408,0,0.77814615,1,0,0,0,0,0,0,1,0.99689025,0,negative
155,OCCCCCCCCCCCCCCCC,,Source Mulliner,51.632961,0,0,1,2,1,0,0,0,51,1,2,17,16,52.319958,1.0258815,0,0,16,0,0,34,0,0,1,0,0,2.8462622,-2.7446349,-0.21552557,0.28406727,2.6741202,-2.5782075,-0.12209108,0.27622572,2.8465712,-2.4907618,-0.12170255,0.34986207,2.9291539,37.169037,14,0.875,0,50,0,16,18,14,0.875,50,0,12.606602,12.053815,11.606602,11.606602,8.4142132,8.0233345,7.7071066,7.7071066,0,0,0.58663374,16,0,-0.80514765,-0.22488926,-0.025772182,2.6656125,-0.87370723,-0.11514571,-0.024761394,2.8146214,-0.53537577,-0.11581289,0.042688623,2.8792155,17,16,16,17,16,16,16,1,1,1,1,6.2969999,-6.61484,7.8026538,0,1,0,0,0,14,2,0.68000001,-0.68000001,1.1807101,-1.1807101,0.17734687,0.33454996,147.17825,8.5307722,0,0,10.324173,0,0,8.701313,131.86475,0,0,0,0,7.7675405,0.94245028,0.47184882,0.024708526,0.057549693,0.52815121,0.032841165,296.27509,148.3336,7.7675405,18.091713,166.0332,10.324173,0.5,1,0.68000001,-0.68000001,0.58823532,1,0.89489031,0.024708526,0.024708526,0.10510971,0.97529149,0.08040119,281.32379,7.7675405,7.7675405,33.043007,306.59927,25.275465,8,0,0,0.58823532,1,1,5.46,25.385227,0,0,20.926258,0,0,0,0,264.15768,33.326015,7.7397799,0,25.385227,0,0,0,264.15768,20.926258,33.326015,20.23,0.50210387,5,3.7612884,7.7793679,314.36682,413.28513,0,0,0,0,272.78586,0,13.566921,242.44699,816,14,62,0.65526897,1,0.0086438721,0,0.7,1,0,0,1,0,2,2.3639128,0,negative
156,O(C(=O)CCCCCCC\C=C\CCCCCCCC)CCN,,Source Mulliner,63.908928,0,0,2,3,2,0,0,0,62,1,3,23,19,74.590919,1.2030793,0,0,20,0,0,39,0,1,2,0,0,3.0246556,-2.7010334,-0.45448855,0.44412461,2.6359732,-2.6991084,-0.33384413,0.53982186,2.8054054,-2.4466653,-0.27148262,0.53234422,2.8902256,44.849072,17,0.77272725,0,61,2,22,10,18,0.81818181,59,0,17.012379,15.362256,13.968409,14.305272,11.308061,9.8156614,8.7104902,9.1153555,0,0,0.6223352,21,0,-0.83180773,-0.36203635,0.028911311,2.649523,-1.3632281,-0.25363839,0.10290355,2.788552,-0.53389442,-0.16562857,0.098052815,2.8721621,23,20.045454,19.954649,21.31214,18.507221,18.372942,17.149063,3,2,1,1,5.4260001,-7.0900798,10.096128,0,1,1,0,0,17,2,2.566,-2.566,1.7872432,-1.7872432,0.14670527,0.18344809,162.65138,32.012836,17.238026,0,0,14.708499,0,43.506565,112.86799,0,0,0,13.566921,9.1548758,0.90774059,0.44144249,0.056005422,0.092259407,0.55855751,0.036253985,368.27679,179.09636,22.721796,37.430294,226.61073,14.708499,0.47619048,0.90909094,2.566,-2.566,0.25681996,0.38581449,0.73546988,0.11641799,0.11641799,0.26453012,0.883582,0.14811213,298.38535,47.231606,47.231606,107.32175,358.47549,60.090141,11,0,0,0.25681996,0.38581449,1,5.5258002,32.897186,7.7454643,34.862103,39.365837,0,0,0,35.286369,264.15768,33.326015,9.9465399,34.862103,0,0,0,32.897186,299.44403,47.111301,33.326015,52.32,0.41327167,5.4594316,4.1511774,8.6613388,405.70709,523.08948,13.566921,0,0,0,324.70233,17.212255,31.30941,325.53699,1956,21,88,0.55643123,1,0.057903886,0,0.7,1,0,0,1,0,2,2.3143351,0,negative
157,O(C)c1ccc(cc1)C(=O)Nc1ccc(cc1)CCC1N(CCCC1)C,,Source Mulliner,61.194202,0,0,2,3,3,0,12,0,54,1,4,26,21,74.050491,1.3713053,0,0,22,0,0,28,0,2,2,0,0,1.3099566,-2.8157098,-0.64234966,0.67220032,2.7308097,-2.8135478,-0.53807992,0.7261889,2.7824829,-2.5445156,-0.46460977,0.84712797,2.9972763,36.123795,6,0.21428572,12,56,1,28,4,7,0.25,43,0,18.35516,15.702503,13.938793,15.363597,12.652199,9.4009209,7.0627842,8.8240643,1,1,0.67749083,17,0,-0.85784119,-0.405561,0.082333103,2.7256701,-0.99308228,-0.29211694,0.16308141,2.8039811,-0.52367049,-0.21605732,0.19305076,2.9805219,20.727041,10.518627,6.2608695,16.13147,8.0987434,4.7834682,5.0247941,4,1,1,0,4.4889998,-4.2940898,10.587947,0,1,18,1,3,8,0,3.6329999,-3.6340001,1.8332795,-1.8332795,0.13981616,0.18977572,105.29788,55.377766,0,8.6190128,0,12.949531,0,146.97423,33.211121,0,0,0,13.566921,2.6406472,0.92299461,0.51868373,0.042805016,0.077005394,0.48131624,0.034200374,349.48001,196.39291,16.207567,29.157099,182.2442,12.949531,0.47058824,0.8888889,3.6329999,-3.6340001,0.14973851,0.22289488,0.72968644,0.30756453,0.042805016,0.27031356,0.6924355,0.22750853,276.28638,116.45534,16.207567,102.35075,262.18176,86.143173,9,0,3,0.14973851,0.22289488,1,4.3643699,10.999887,26.393848,3.9819686,18.439579,30.233366,87.14946,0,141.14548,75.473625,8.0001755,10.59792,23.862217,14.124202,0,15.596547,20.767498,235.4875,23.698362,68.281059,41.57,0.41210872,5.8073549,3.8292146,9.04844,378.63712,520.26978,16.070677,0,0,5.6825762,321.64252,12.949531,21.753254,352.478,2067,37,130,0.5801602,1,0.63540024,1,0.3,0,0,0,0,0,2,1.5155604,0,negative
158,O=C1N(N=C(C=C1)c1ccccc1)CC(=O)N(C(Cc1ccccc1)C)C,,Source Mulliner,58.960239,0,0,1,2,3,0,12,0,50,0,3,27,19,73.288498,1.46577,0,0,22,0,0,23,0,3,2,0,0,1.4747823,-2.6417036,-0.61152738,0.64643204,2.5890918,-2.7334716,-0.50669771,0.6902281,2.5502934,-2.3678374,-0.4511255,0.80360121,2.8562231,31.01976,7,0.24137931,12,52,4,29,5,7,0.24137931,36,0,19.225405,15.577905,13.419767,15.363597,13.041714,8.9754648,6.6747561,9.084918,1,1,0.70164269,15,0,-0.85136932,-0.38949063,0.07281398,2.6323121,-0.97631866,-0.29070258,0.13876857,2.6407068,-0.51971471,-0.20969033,0.1832785,2.900996,21.702734,10.683761,6.237401,14.980109,7.2600136,4.1894269,4.0279927,5,0,1,0,3.8559999,-4.8408799,10.709887,0,1,18,1,3,6,0,4.5250001,-4.526,1.9821383,-1.9821383,0.13506734,0.17190784,74.971184,70.680344,13.192325,0,12.949531,12.949531,0,41.912434,122.54904,0,9.4210396,0,27.133842,0,0.86252332,0.52109277,0.070338793,0.13747668,0.47890726,0.06713789,332.72635,201.01636,27.133842,53.032902,184.7429,25.899061,0.46666667,0.875,4.5250001,-4.526,0.1361326,0.14582413,0.71813905,0.48170528,0.094760865,0.28186095,0.51829475,0.18710008,277.02881,185.82227,36.554882,108.73047,199.937,72.175591,8,0,3,0.1361326,0.14582413,1,2.87867,0,19.400421,51.706402,18.439579,6.37115,68.428604,0,211.71822,0,33.326015,10.621,47.724434,22.789114,0,10.353119,0,230.58662,31.713892,66.223206,52.98,0.40063059,5.8579812,3.6476433,9.2030029,385.75928,515.14111,36.554882,0,0,0,300.23447,32.598614,36.554882,361.44498,2046,40,136,0.32879195,0,0.61278719,1,0.7,1,0,0,0,0,2,1.6415792,0,negative
159,Clc1ccc(cc1C(F)(F)F)C1(O)CCN(CC1)CCCC(=O)c1ccc(F)cc1,,Source Mulliner,60.501446,0,0,2,3,3,0,12,0,52,1,4,30,26,90.20787,1.7347668,0,0,22,1,4,22,0,1,2,0,0,1.3968611,-2.7920473,-0.61022365,0.64058328,2.7412734,-2.8023465,-0.40308699,0.80591482,2.7892501,-2.5299082,-0.38157737,0.85431087,2.9948251,32.220554,6,0.1875,12,54,1,32,4,7,0.21875,41,0,21.940947,16.939627,12.991199,14.363597,14.082154,10.069351,7.3700614,9.1253586,0,0,0.83690512,17,0,-0.8573662,-0.3859807,0.053700414,2.8180127,-0.95250851,-0.26386139,0.26019999,2.8905022,-0.52277571,-0.1798315,0.19305076,3.0580037,24.638672,10.29244,6.5152354,20.733191,8.6067638,5.4240017,5.9481893,3,1,1,1,5.56776,-5.8749299,10.920928,0,1,18,1,3,8,1,4.7849998,-4.7849998,2.1157427,-2.1157427,0.19793119,0.1814348,97.009903,36.585987,9.0208454,8.458519,10.324173,0,9.0455017,115.03423,41.836849,0,35.725906,11.908636,13.566921,7.7675405,0.867235,0.56989306,0.083886839,0.13276498,0.43010694,0.048878141,343.67224,225.84009,33.243095,52.61277,170.44493,19.369675,0.47058824,0.8888889,4.7849998,-4.7849998,0.24326019,0.16927899,0.68591917,0.47630456,0.14398821,0.31408086,0.52369547,0.17009264,271.81949,188.75235,57.060368,124.46554,207.53265,67.405167,9,1,3,0.24326019,0.16927899,0.26666668,6.0674,25.385227,8.8119249,9.1210184,55.318733,33.418941,0,11.260122,123.50229,75.473625,98.989098,10.62233,23.862217,88.349991,16.880533,13.057331,0,198.97591,61.006344,39.148643,40.540001,0.37005648,6,3.8972099,9.4700966,396.285,530.36835,13.566921,0,0,0,341.22015,8.458519,27.133842,443.86798,2934,48,158,0.38607565,0,0.78442037,1,0.9,1,0,0,0,0,2,2.0704961,0,negative
160,S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)C)cc(cc2)C(=O)CCC,,Source Mulliner,69.912582,0,0,2,3,3,0,12,0,60,0,3,29,24,86.03936,1.4339894,0,0,24,0,0,31,0,3,1,0,1,1.3779563,-2.7903402,-0.55418915,0.57687443,2.6805172,-2.8981605,-0.43054259,0.67364365,2.6295357,-2.5038624,-0.36214322,0.74847931,2.9588084,43.067417,7,0.21875,12,63,1,32,4,7,0.21875,50,0,20.216969,18.380047,15.405413,16.777811,14.152199,11.596707,7.3760443,9.0648451,0,0,0.69840991,15,0,-0.86208206,-0.36116064,0.0019636117,2.8339148,-0.9642756,-0.29231152,0.14428876,2.9236081,-0.52295947,-0.17033255,0.17263205,3.1172631,22.203125,10.543388,5.4375181,18.796049,8.8696499,4.5532117,5.7487717,4,0,1,0,4.3270001,-4.9158502,12.167952,0,1,22,1,4,9,1,4.013,-4.0120001,1.7138207,-1.7138207,0.095229343,0.17674978,214.20137,29.857702,0,8.458519,0,0,0,89.660934,75.27301,0,0,0,13.566921,0,0.96852356,0.41413739,0.031476427,0.031476427,0.58586258,0,417.45154,178.50085,13.566921,13.566921,252.51759,0,0.46666667,0.875,4.013,-4.0120001,0.10540742,0.20189431,0.66549301,0.27634981,0.077322766,0.33450702,0.72365022,0.25718424,286.83975,119.11187,33.327538,144.1787,311.90659,110.85116,8,1,4,0.10540742,0.20189431,1,4.9095998,3.1243138,11.936239,0,110.63747,27.047791,35.998657,0,123.50229,56.605217,71.059052,12.18065,23.862217,6.2486277,6.2257819,3.185575,5.513495,180.10751,116.32508,98.442741,26.790001,0.38828552,6,3.5871735,9.4307842,431.01846,586.47217,13.566921,0,0,0,386.92737,8.458519,13.566921,409.59799,2332,47,152,0.89428306,1,0.91838622,1,0.6,1,0,0,0,0,3,2.4126692,0,negative
161,S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)C(CC)(CC)CC)cccc2,,Source Mulliner,76.63134,0,0,2,3,2,0,12,0,67,0,2,30,27,86.711884,1.2942072,0,0,26,0,0,37,0,3,0,0,1,1.2719886,-2.8622427,-0.48546049,0.53060263,2.7683656,-2.9344008,-0.43001875,0.64268827,2.7863691,-2.5826349,-0.31068432,0.68767178,3.0413322,48.668659,8,0.24242425,12,70,0,33,6,8,0.24242425,58,0,20.97648,19.756256,17.189871,18.537323,14.702969,12.629613,8.8366814,10.481641,0,0,0.66808772,14,0,-0.85951442,-0.3383393,-0.029753802,3.0088813,-0.96449882,-0.22952905,0.13255523,3.0576189,-0.53134906,-0.18470456,0.15536548,3.2595649,23.168043,10.744802,5.0101776,20.373411,9.4049597,4.3710365,6.3870373,3,0,1,1,6.572,-5.4735298,12.92395,0,1,22,1,4,10,1,3.5929999,-3.592,1.6712865,-1.6712865,0.037914347,0.1794197,224.61845,34.123089,0,0,0,0,0,83.824867,125.02327,0,0,0,0,0,1,0.4466483,0,0,0.5533517,0,467.58966,208.84813,0,0,258.74155,0,0.5,1,3.5929999,-3.592,0.1026997,0.22550112,0.78845859,0.25192997,0.042260595,0.21154138,0.74807006,0.16928078,368.67511,117.79985,19.760618,98.914566,349.78983,79.153946,7,0,4,0.1026997,0.22550112,0.73333335,6.2658,3.1243138,6.2486277,0,110.63747,0,3.1014678,0,141.14548,75.473625,137.71107,13.0248,0,6.2486277,6.2257819,0,5.513495,216.61909,110.63747,132.19759,9.7200003,0.37824166,6.044394,3.6958973,9.4967184,467.58966,634.15173,0,0,0,0,441.25323,0,0,423.66901,2717,53,158,0.82558066,1,0.66626441,1,0.6,1,0,0,1,0,3,3.091845,0,negative
162,O(C)c1cc2c(cc(cc2)C(C(C(O)=O)(C)C)CC)cc1,,Source Mulliner,48.755447,0,0,1,2,3,0,10,0,43,2,5,21,17,55.408352,1.2885664,0,0,18,0,0,22,0,0,3,0,0,2.0126307,-2.6892395,-0.56381333,0.46787885,2.7006311,-2.6244404,-0.50635612,0.59505016,2.7815878,-2.4497097,-0.33879411,0.67945844,2.9414182,26.924555,5,0.22727273,11,44,1,22,6,5,0.22727273,32,0,15.620955,13.012269,11.748559,12.913849,9.8954144,7.2088766,6.1687732,7.6253581,1,1,0.68726343,11,0,-0.78947824,-0.41412315,-0.053523224,2.7313173,-0.88677424,-0.28504977,0.11227682,2.8597028,-0.52384239,-0.19553559,0.11974132,2.9968429,17.355371,7.0507812,3.6734693,13.57038,5.4402189,2.8054786,3.515516,3,1,1,0,4.5489998,-4.6599102,8.4280834,0,1,11,1,2,5,0,2.6259999,-2.6270001,1.5025799,-1.5025799,0.17693456,0.2315307,76.182289,46.846992,0,0,10.324173,14.708499,0,39.836739,105.26265,0,0,0,13.566921,10.271297,0.84583294,0.53292692,0.07519953,0.15416706,0.46707305,0.078967527,268.12866,168.93761,23.838217,48.870888,148.06195,25.032671,0.45454547,0.83333331,2.6259999,-2.6270001,0.25095201,0.24743053,0.76697588,0.31412089,0.07519953,0.23302414,0.68587911,0.15782461,243.13101,99.57618,23.838217,73.868546,217.42339,50.030331,6,0,2,0.25095201,0.24743053,0.047619049,4.4527998,10.999887,7.7454643,23.862217,25.385227,3.185575,35.383869,4.4107962,111.00504,18.868406,105.22147,8.4948797,23.862217,10.999887,25.385227,12.839799,5.1459289,124.72751,7.7454643,135.36191,46.529999,0.46827638,5.4594316,3.1903484,8.4871225,316.99957,416.68301,2.503756,0,0,0,251.83592,14.708499,29.637598,286.371,922,36,108,0.10259008,0,0.1081299,0,0,0,1,0,0,0,0,1.2107199,0,negative
163,Nc1ccc(cc1)\C(=C\1/C=C(C)C(=N)C=C/1)\c1ccc(N)cc1,,Source Mulliner,51.169067,0,0,2,2,1,0,12,0,42,3,4,23,19,54.573261,1.2993634,0,0,20,0,0,19,0,3,0,0,0,1.7106893,-2.3627853,-0.64994645,0.70144981,2.324357,-2.3341563,-0.54174566,0.80634034,2.4599035,-2.0333984,-0.49986199,0.8695398,2.6676912,19.450933,2,0.079999998,12,44,4,25,2,2,0.079999998,28,0,16.396976,13.005553,11.350853,13.396976,11.041714,7.4581184,6.6307683,9.3096628,0,0,0.67750859,10,0,-0.81338841,-0.40146261,0.081660971,2.5611012,-1.3347861,-0.27333507,0.16445385,2.7077324,-0.47608745,-0.21605732,0.20889565,2.8835654,17.811199,7.9200001,4.3456788,11.587909,5.0417814,2.72085,2.5401609,3,5,1,0,3.7409999,-5.1160898,9.3279705,1,1,20,1,3,2,0,4.4650002,-4.467,1.5416311,-1.5416311,0.12111272,0.19606158,26.195261,53.618797,34.476051,8.6190128,0,0,0,103.3198,61.274521,0,0,0,12.196804,13.302238,0.91853404,0.60732222,0.081465945,0.081465945,0.39267778,0,287.50345,190.09337,25.499043,25.499043,122.90913,0,0.5,1,4.4650002,-4.467,0.094288915,0.2014775,0.7594471,0.52625799,0.081465945,0.24055292,0.47374198,0.15908697,237.70883,164.72006,25.499043,75.293663,148.28242,49.794617,5,1,3,0.094288915,0.2014775,0.043478262,4.0060601,65.794373,2.7567475,0,3.185575,6.37115,6.37115,0,225.74699,0,38.839512,9.72925,0,0,34.85754,12.7423,5.513495,259.86942,2.7567475,33.326015,75.889999,0.45137304,5.643856,3.1328554,8.7848892,313.00247,444.85489,0,0,0,35.484978,227.7437,6.6995511,53.22747,301.39301,1144,36,120,0.040754635,0,0.020462316,0,0.1,0,1,0,0,0,0,1.161217,0,negative
164,Nc1ccc(cc1C)\C(=C/1\C=C(C)C(=N)C=C\1)\c1ccc(N)cc1,,Source Mulliner,54.262653,0,0,2,2,1,0,12,0,45,3,4,24,20,57.901169,1.2866926,0,0,21,0,0,21,0,3,0,0,0,1.7400922,-2.3746116,-0.64948452,0.70148081,2.3316121,-2.3523221,-0.54137516,0.8063125,2.4736848,-2.0454531,-0.48218399,0.86843115,2.67395,21.637346,2,0.07692308,12,47,4,26,2,2,0.07692308,31,0,17.26722,13.928204,12.273502,14.26722,11.452397,7.8747854,7.0474348,9.7203465,0,0,0.67213023,10,0,-0.81317431,-0.40106499,0.07466241,2.6106126,-1.3348668,-0.27256984,0.16176176,2.756249,-0.47903401,-0.2071255,0.20860974,2.9300103,18.781065,8.1314831,4.4114585,12.462758,5.2903166,2.8293934,2.747164,3,5,1,0,4.0739999,-5.2765598,9.775918,1,1,20,1,3,2,0,4.4590001,-4.461,1.5649422,-1.5649422,0.11930865,0.19314109,38.991417,49.353413,34.476051,8.6190128,0,0,0,124.27602,49.019615,0,0,0,12.196804,13.302238,0.92278504,0.60198021,0.077214941,0.077214941,0.39801979,0,304.73553,198.79468,25.499043,25.499043,131.4399,0,0.5,1,4.4590001,-4.461,0.094415791,0.20174849,0.77199948,0.46837527,0.077214941,0.22800054,0.53162473,0.1507856,254.94092,154.67371,25.499043,75.293663,175.56087,49.794617,5,1,3,0.094415791,0.20174849,0.041666668,4.3144798,65.794373,2.7567475,0,3.185575,9.5567245,6.37115,0,208.10381,0,72.165527,10.20295,0,0,34.85754,15.927875,5.513495,242.22621,2.7567475,66.652031,75.889999,0.43739632,5.7004399,3.1424036,8.9136305,330.23456,469.28406,0,0,0,35.484978,243.55219,6.6995511,53.22747,315.41998,1270,39,126,0.07514587,0,0.059626378,0,0.2,0,1,0,0,0,0,1.3347722,0,negative
165,OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)C,,Source Mulliner,58.141376,0,0,2,2,2,0,0,0,54,2,4,22,20,62.325363,1.1541734,0,0,20,0,0,32,0,0,2,0,0,1.6372305,-2.943228,-0.40072694,0.44902292,2.962383,-2.8683026,-0.37743896,0.47423077,3.0348923,-2.6869154,-0.26308236,0.58601087,3.2151315,34.982624,0,0,0,57,1,25,4,0,0,56,0,15.750712,14.438033,13.543606,13.750712,10.27844,9.3782015,8.8963957,9.2010899,7,7,0.6647352,10,0,-0.8051405,-0.33607236,-0.02065362,3.3268332,-0.8837294,-0.29697171,-0.0025890153,3.4143934,-0.5395298,-0.19043507,0.093122266,3.5527737,15.5232,4.7619047,1.9771072,14.962255,4.5814662,1.8996803,3.1158662,2,2,1,0,3.381,-3.9439399,8.7702389,0,1,20,1,4,0,0,1.924,-1.924,1.4397291,-1.4397291,0.14597932,0.27190799,119.43081,13.4357,0,0,20.648346,0,0,88.358185,51.958797,0,0,0,0,15.535081,0.88304043,0.50377738,0.050215714,0.11695959,0.49622259,0.066743873,273.1835,155.85207,15.535081,36.183426,153.51485,20.648346,0.5,1,1.924,-1.924,0.20790021,0.35343036,0.82043391,0.096967459,0.096967459,0.17956606,0.90303254,0.082598597,253.81512,29.998524,29.998524,55.5518,279.36841,25.553274,5,0,4,0.20790021,0.35343036,0,4.0611,50.770454,0,6.4686494,0,13.232388,3.185575,0,17.643185,150.94725,99.978043,8.8333597,0,50.770454,13.232388,9.6542244,0,168.59042,0,99.978043,40.459999,0.47938794,5.643856,2.9879878,8.6431408,309.36691,458.03802,0,0,0,0,247.79448,0,27.133842,304.474,907,48,134,0.49657062,0,0.06342525,0,0.2,0,1,0,1,0,0,2.7599959,0,negative
166,O(C)C12N(C3=C(C1COC(=O)N)C(=O)C(=N)C(C)=C3O)CC1N(C12)C,,Source Mulliner,49.905861,0,0,2,3,6,0,0,0,45,3,9,25,12,77.08519,1.7130041,0,0,16,0,0,20,0,4,5,0,0,1.7560612,-2.6018717,-0.55201727,0.53255194,2.961283,-2.7403581,-0.47829098,0.55887496,2.8051672,-2.3718071,-0.32003093,0.67900491,3.2043881,30.91214,3,0.10714286,0,48,5,28,3,4,0.14285715,43,0,18.25663,14.198249,10.146264,10.687716,11.767797,8.01861,4.0158553,4.6378636,4,4,0.81413001,9,0,-0.81037962,-0.4578706,0.019614216,2.9521046,-1.3703336,-0.35769579,0.0710195,2.8831391,-0.52548289,-0.20088743,0.15301321,3.1925168,18.367348,6,2.1212564,14.661879,4.7416353,1.6637664,2.7808514,9,4,1,0,-0.82300001,-1.93341,8.5051603,0,1,17,1,4,3,1,6.053,-6.053,2.7583396,-2.7583396,0.12982963,0.13031641,88.406883,58.847641,6.6995511,25.857038,18.782692,0,19.199511,41.986366,0,0,0,13.566921,28.267481,16.922417,0.69630164,0.31626889,0.18445867,0.30369839,0.68373114,0.11923972,221.79749,100.74319,58.756817,96.739021,217.79332,37.982204,0.44444445,0.80000001,6.053,-6.053,0.12886173,0.14042623,0.35431081,0.21807805,0.18445867,0.64568919,0.78192192,0.46123052,112.86092,69.46582,58.756817,205.67558,249.07068,146.91876,5,1,4,0.12886173,0.14042623,0.68000001,-0.25903001,32.897186,22.009623,53.825928,64.75106,4.4107962,82.652382,0,31.671967,0,57.188232,8.5898895,69.724205,6.2486277,61.467987,22.335262,32.897186,0,55.126831,101.60707,128.95,0.43513325,5.8073549,2.9350076,9.0573788,318.5365,427.89108,29.637598,0,0,17.742489,176.50711,36.861336,78.689499,348.35898,1243,51,148,0.10960553,0,0.34490016,0,0,0,1,0,0,0,0,1.4545057,0,negative
167,OC(=O)CCC(=O)c1cc-2c(-c3c4c-2cccc4ccc3)cc1,,Source Mulliner,46.941101,0,0,2,3,3,0,16,0,37,2,5,23,18,48.253357,1.3041447,0,0,20,0,0,14,0,0,3,0,0,1.4492906,-2.3849008,-0.63439196,0.64778519,2.4840994,-2.3973491,-0.51509625,0.72384185,2.5624089,-2.1661487,-0.46411771,0.82944149,2.7341185,17.220898,4,0.15384616,17,40,2,26,3,4,0.15384616,21,0,15.974327,12.374076,11.110366,12.974327,11.147867,7.5650296,6.9331746,9.4158163,0,0,0.73637927,11,0,-0.74589533,-0.45416436,0.080480695,2.5964568,-0.87268037,-0.34160435,0.16319302,2.7821016,-0.49686584,-0.23235507,0.20319937,2.930841,16.467455,6.7188368,3.0178328,11.219958,4.4904604,1.9875377,2.1905556,3,1,1,0,4.5190001,-6.5346098,8.8009834,1,1,19,1,4,4,1,3.1400001,-3.1400001,1.4263473,-1.4263473,0.18228664,0.23224281,36.67271,38.388474,0,8.458519,10.324173,14.708499,0,25.506142,98.03923,0,0,0,27.133842,7.7675405,0.77552718,0.59343547,0.13071722,0.22447284,0.40656453,0.093755633,207.06508,158.44676,34.901382,59.934055,108.55238,25.032671,0.45454547,0.83333331,3.1400001,-3.1400001,0.20987262,0.20700637,0.74384719,0.54380518,0.13071722,0.25615281,0.45619479,0.12543558,198.60655,145.19551,34.901382,68.39257,121.80361,33.491192,6,1,4,0.20987262,0.20700637,0,4.5346999,0,13.433075,23.862217,25.385227,27.047791,0,0,176.6769,37.736813,0,8.9578304,47.724434,0,25.385227,3.185575,17.888229,196.52547,13.433075,0,54.369999,0.46357921,5.7004399,3.2728443,8.7421665,266.99915,410.56152,13.566921,0,0,0,189.35323,23.167019,40.700764,302.32898,1167,40,128,0.41403133,0,0.11054777,0,0.6,1,1,0,0,0,1,2.1245792,0,negative
168,OC1(CCC2C3C(C4C(=CC(O)CC4)CC3)CCC12C)C#C,,Source Mulliner,55.474205,0,0,2,2,2,0,0,0,50,2,4,22,20,59.148312,1.1829662,0,0,20,0,0,28,0,0,2,0,0,1.5798423,-2.9326601,-0.51780033,0.58797485,2.9552021,-2.8557019,-0.52884585,0.54558241,3.0249059,-2.6782193,-0.38442758,0.70659,3.2037246,30.609797,0,0,0,53,1,25,3,1,0.039999999,51,1,15.53517,13.592733,12.698306,13.53517,10.483112,9.0717411,8.5899353,9.4057617,7,7,0.67328256,11,0,-0.79794145,-0.3703258,0.063654661,3.2397842,-0.88826507,-0.32524985,0.064246826,3.3209019,-0.53801918,-0.21474913,0.15483065,3.4669533,15.5232,5.25,2.1111112,14.044027,4.7259669,1.8934908,3.0168912,2,2,1,0,3.3440001,-4.65346,8.6812906,0,1,21,1,4,1,0,2.3010001,-2.3010001,1.5344959,-1.5344959,0.13776956,0.25269571,98.103882,13.4357,4.2653861,0,20.648346,0,0,69.610504,49.019615,25.854858,0,0,0,15.535081,0.87795389,0.53974515,0.052399579,0.12204612,0.46025485,0.069646545,260.28995,160.02007,15.535081,36.183426,136.45331,20.648346,0.45454547,0.83333331,2.3010001,-2.3010001,0.20860496,0.29552367,0.81262463,0.24171439,0.10118455,0.18737534,0.75828564,0.08619079,240.92157,71.66188,29.998524,55.5518,224.81149,25.553274,6,0,4,0.20860496,0.29552367,0,3.284308,50.770454,0,6.4686494,17.030573,49.131367,3.185575,0,17.643185,150.94725,33.326015,8.6875601,0,50.770454,17.643185,26.684797,0,168.59042,31.488184,33.326015,40.459999,0.47938794,5.643856,3.0712955,8.6308546,296.47336,446.23462,0,0,0,0,236.40306,0,27.133842,300.44199,941,46,130,0.31716141,0,0.089893512,0,0.5,1,1,0,0,0,1,1.9070549,0,negative
169,Clc1ccc(N(C(=O)Cc2ccccc2)C2CCN(CC2)C(C)C)cc1,,Source Mulliner,61.905411,0,0,2,3,2,0,12,0,53,0,2,26,22,75.090324,1.4167986,0,0,22,1,0,27,0,2,1,0,0,1.6317192,-2.8145533,-0.61167455,0.62763506,2.7403631,-2.8655772,-0.4974944,0.76480526,2.7167506,-2.5390568,-0.4416399,0.83403701,3.010927,34.854588,6,0.21428572,12,55,1,28,4,6,0.21428572,42,0,18.518297,16.322956,13.886387,15.363597,12.541714,9.7774925,7.4103546,9.2371836,0,0,0.70360017,12,0,-0.85810602,-0.37765971,0.07244321,2.8532469,-0.99836308,-0.26386139,0.15581606,2.8927085,-0.52402264,-0.2041211,0.19305076,3.1144814,20.727041,9.9722996,5.75,17.097244,8.1588297,4.6768703,5.3651342,3,0,1,0,5.0689998,-5.1493301,10.890368,0,1,18,1,3,7,1,3.527,-3.5280001,1.5977488,-1.5977488,0.14543815,0.19324848,116.40743,51.355175,0,0,12.949531,0,0,106.12614,90.856468,0,0,0,13.566921,0,0.93222833,0.53812969,0.034674801,0.067771658,0.46187028,0.033096857,364.74521,210.54953,13.566921,26.516451,180.71213,12.949531,0.5,1,3.527,-3.5280001,0.1613269,0.22959183,0.8264733,0.39781958,0.034674801,0.17352667,0.60218042,0.13885188,323.36731,155.65155,13.566921,67.894333,235.61012,54.327415,6,0,3,0.1613269,0.22959183,1,4.7884698,3.1243138,8.3830976,31.826153,36.879158,3.185575,18.868406,3.5006065,158.78867,37.736813,108.55742,10.8815,23.862217,3.1243138,3.1243138,14.650119,2.7567475,215.39388,42.137939,105.80067,23.549999,0.41210872,5.8073549,3.3842454,9.1301231,391.26166,527.18005,13.566921,0,0,0,345.52673,12.949531,13.566921,370.92398,1692,39,132,0.016433854,0,0.38809383,0,0.5,1,1,0,0,0,1,1.9045277,0,negative
170,Clc1ccc(cc1)C(Oc1ccc(cc1)C(F)(F)F)C(OCCNC(=O)C)=O,,Source Mulliner,52.934483,0,0,2,3,3,0,12,0,45,1,4,28,21,84.181007,1.8706892,0,0,19,1,3,17,0,1,4,0,0,1.8920398,-2.4865873,-0.59298867,0.60097218,2.4915421,-2.6853116,-0.52629513,0.75302702,2.5024431,-2.2329235,-0.37748426,0.85431087,2.7303967,29.021519,7,0.24137931,12,46,2,29,4,10,0.34482759,32,0,20.733841,15.511146,11.110366,12.612519,13.163722,8.5484056,5.4700847,7.2986784,1,1,0.86588186,14,0,-0.8345831,-0.38980523,0.074820675,2.5069058,-1.1619182,-0.27498463,0.19260943,2.5980031,-0.50698727,-0.21605732,0.19305076,2.7644918,24.271107,11.4075,8.3456793,19.206673,8.943964,6.5003424,6.1351352,5,1,1,0,4.0714998,-5.5820999,10.012785,0,1,12,1,2,7,1,5.3470001,-5.348,2.469208,-2.469208,0.16905135,0.14335077,49.255905,81.068367,0,13.523942,12.949531,14.708499,9.0455017,75.737961,54.091755,0,35.725906,0,27.133842,5.1444035,0.81769449,0.52283663,0.085305154,0.1823055,0.47716334,0.097000338,309.40384,197.83386,32.278244,68.981773,180.55176,36.703533,0.5,1,5.3470001,-5.348,0.21769217,0.13649963,0.61315852,0.52867341,0.17972182,0.38684145,0.47132662,0.20711963,232.01038,200.0424,68.00415,146.37524,178.34322,78.371094,7,0,2,0.21769217,0.13649963,1,4.5651999,29.010639,13.004248,58.724319,39.365837,6.37115,0,11.260122,141.14548,6.4686494,122.59843,9.6135702,58.724319,55.880226,25.770267,21.583834,0,141.14548,52.370083,72.474655,64.629997,0.38060221,5.8579812,3.6338046,9.3265219,378.38562,480.19827,29.637598,0,0,5.6825762,298.44162,30.161787,35.320175,415.79498,2264,39,138,0.077133946,0,0.25603169,0,0.9,1,1,0,1,0,1,3.2331657,0,negative
171,O(C(=O)C)c1ccc(cc1)C1(c2c(NC1=O)cccc2)c1ccc(OC(=O)C)cc1,,Source Mulliner,60.019066,0,0,2,3,3,0,18,0,49,1,4,30,21,72.761421,1.4849269,0,0,24,0,0,19,0,1,5,0,0,1.5325657,-2.3904574,-0.64264232,0.70325613,2.5527005,-2.4352641,-0.53807992,0.80591482,2.5677536,-2.1017292,-0.49986199,0.85431087,2.8523989,28.136932,4,0.12121212,18,52,3,33,2,6,0.18181819,31,0,21.302753,16.469444,13.928204,16.181435,14.406758,9.3989534,7.4700847,10.225217,0,0,0.75363415,14,0,-0.81459594,-0.47259027,0.082690865,2.7568948,-1.007772,-0.37755647,0.16445385,2.8547268,-0.46925873,-0.21605732,0.19305076,3.0549061,23.168043,9.8680553,4.7155271,15.989358,6.71591,3.177572,3.5794363,6,1,1,0,4.7690001,-5.7628002,11.214167,0,1,22,1,4,4,0,4.9520001,-4.9530001,2.2834072,-2.2834072,0.11561482,0.1421411,69.787224,68.101669,0,8.6190128,12.949531,29.416998,0,67.900139,85.784325,0,0,0,45.708275,0.13689101,0.77288681,0.51371664,0.11803472,0.22711322,0.48628336,0.10907849,300.19238,199.52963,45.845165,88.211693,188.87444,42.366531,0.5,1,4.9520001,-4.9530001,0.13307755,0.11508177,0.75069594,0.51371664,0.11803472,0.24930406,0.48628336,0.13126934,291.57336,199.52963,45.845165,96.830711,188.87444,50.985542,7,0,4,0.13307755,0.11508177,1,3.8237,21.999775,38.760464,71.586647,0,9.5567245,0,0,211.71822,0,79.89563,11.04557,71.586647,21.999775,0,20.043581,20.767498,211.71822,20.749712,66.652031,81.699997,0.37824166,6.044394,3.4931233,9.5378752,388.40405,532.64307,40.700764,0,0,5.6825762,278.76105,47.374043,46.383339,401.418,2360,53,162,0.075569332,0,0.15206547,0,0.9,1,1,0,1,0,1,3.1276348,0,negative
172,S(O)(=O)(=O)c1ccc(N2NC(C(O)=O)=C(N=Nc3ccc(S(O)(=O)=O)cc3)C2=O)cc1,,Source Mulliner,53.579517,0,0,3,5,11,0,12,0,43,9,20,31,14,87.78051,2.0414071,0,0,16,0,0,12,0,4,9,0,2,1.5365587,-2.3110344,-0.62194395,0.72210127,2.4238739,-2.4975893,-0.64145517,0.80591482,2.4052093,-1.9763689,-0.49986199,0.87008977,2.7290671,30.626484,6,0.18181819,12,45,4,33,3,6,0.18181819,29,0,22.974327,16.701063,8.6188021,10.275657,14.375048,10.912813,4.3927345,6.2659864,0,0,0.96795601,16,0,-0.82871473,-0.49578831,0.12181187,2.4803529,-1.1790063,-0.4939,0.19156972,2.5129044,-0.4426392,-0.21605732,0.29630193,2.7558661,25.619835,10.092,6.3208814,20.657528,8.0754871,5.0297227,5.381278,13,4,1,1,0.958,-3.92329,10.414224,0,1,18,0,3,6,2,8.0030003,-8.0030003,3.1347363,-3.1347363,0.097624496,0.10420836,49.019615,68.170532,29.725117,15.318564,10.324173,21.318733,14.708499,49.019615,0,18.842079,3.8753545,64.033043,47.551605,7.7675405,0.58540362,0.47811219,0.2986235,0.41459638,0.52188784,0.11597289,233.97089,191.08923,119.35219,165.7036,208.58524,46.351406,0.5,1,8.0030003,-8.0030003,0.18655504,0.08546795,0.4658086,0.62170106,0.30831978,0.53419143,0.37829891,0.22587164,186.1718,248.47806,123.22755,213.50267,151.19643,90.275124,8,0,3,0.18655504,0.08546795,0.32258064,-0.020099999,66.751526,109.34763,64.890732,25.385227,0,41.940979,0,141.14548,0,5.513495,10.14927,144.06781,79.187523,49.376713,5.513495,5.513495,141.14548,13.004248,17.166298,203.10001,0.36097246,6.044394,3.7956114,9.595602,399.67447,483.93005,32.409,0,0,9.4210396,161.63536,50.683598,165.01346,468.423,2981,50,166,0.092545092,0,0.076993577,0,0.1,0,1,0,2,1,1,3.2695386,0,negative
173,O=C1C[C@@H]2CC[C@H]3[C@@H]4CC[C@@](O)(C)[C@]4(CC[C@@H]3[C@]2(C[C@H]1C)C)C,,Source Mulliner,61.234962,0,0,2,2,2,0,0,0,57,1,3,23,20,65.262329,1.1449531,0,0,21,0,0,34,0,0,2,0,0,1.6447425,-2.9886127,-0.35377091,0.35712138,2.9871521,-2.9148841,-0.35974193,0.31771776,3.0609274,-2.7349665,-0.20972046,0.49356374,3.2397635,38.127037,0,0,0,60,1,26,4,0,0,59,0,16.620956,15.399068,14.543606,14.620955,10.689124,9.9401522,9.5124207,9.6117735,8,0,0.6621291,10,0,-0.80585164,-0.34190634,-0.038186271,3.4078913,-0.8837347,-0.2980642,-0.027114321,3.4886155,-0.54222721,-0.19160134,0.082440585,3.6275375,16.467455,5.0113635,2.0828402,15.81243,4.8028064,1.9932669,3.3019149,2,1,1,0,4.4310002,-5.0755901,9.2062569,0,1,20,1,4,0,1,1.25,-1.25,1.3427554,-1.3427554,0.15652192,0.28917989,149.45905,0,8.458519,0,10.324173,0,0,79.656868,56.243034,0,0,0,13.566921,7.7675405,0.9027313,0.48309034,0.065548472,0.097268686,0.51690966,0.031720217,293.81747,157.23436,21.334461,31.658634,168.24174,10.324173,0.5,1,1.25,-1.25,0.35839999,0.54400003,0.8767432,0.065548472,0.065548472,0.12325683,0.93445152,0.05770836,285.35895,21.334461,21.334461,40.117153,304.14163,18.782692,5,1,4,0.35839999,0.54400003,0,4.5952001,25.385227,5.6876111,23.862217,0,22.05398,0,0,0,150.94725,133.30406,9.1904802,23.862217,25.385227,22.05398,0,0,150.94725,5.6876111,133.30406,37.299999,0.46357921,5.7004399,3.0232058,8.7751703,325.4761,481.02551,13.566921,0,0,0,255.14445,8.458519,27.133842,318.50101,1022,51,140,0.5493266,1,0.059427481,0,0.5,1,1,0,0,0,2,2.1087542,1,positive
174,S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)CCO)cc(cc2)C(=O)CC,,Source Mulliner,70.714584,0,0,3,4,4,0,12,0,61,1,5,30,24,91.400902,1.4983755,0,0,24,0,0,31,0,3,2,0,1,1.3341318,-2.7987831,-0.65479738,0.6395883,2.6941981,-2.9128628,-0.5014441,0.65857816,2.6265306,-2.5147781,-0.43761775,0.84192598,2.9698241,43.067417,8,0.24242425,12,64,1,33,4,8,0.24242425,51,0,20.924074,18.534367,15.112519,16.484917,14.690203,11.781949,7.3760443,9.0648451,0,0,0.71529579,16,0,-0.85830879,-0.41141278,0.062782913,2.8503613,-0.96576953,-0.31458351,0.13745809,2.9236636,-0.52269387,-0.18561973,0.20147233,3.1284761,23.168043,11.227654,5.6887932,19.72772,9.5047674,4.7959776,6.2502465,5,1,1,0,3.191,-4.1980901,12.362673,0,1,22,1,4,10,0,4.6929998,-4.6919999,2.034204,-2.034204,0.10296444,0.19356327,214.59753,53.339767,0,8.458519,10.324173,0,0,57.720928,75.27301,0,0,0,13.566921,7.7675405,0.92821962,0.34991261,0.048372153,0.071780406,0.65008736,0.023408253,409.38977,154.3284,21.334461,31.658634,286.72,10.324173,0.5,1,4.6929998,-4.6919999,0.090134241,0.17263427,0.62095922,0.28767684,0.093175896,0.37904081,0.71232319,0.28586492,273.87305,126.87941,41.095078,167.17534,314.16898,126.08026,8,1,4,0.090134241,0.17263427,1,3.882,28.509541,11.936239,0,150.00331,27.047791,3.1014678,0,123.50229,37.736813,71.059052,12.32183,23.862217,31.633854,6.2257819,3.185575,5.513495,161.23911,155.69092,65.545555,47.02,0.37824166,6.044394,3.7091055,9.5141134,441.0484,594.99438,13.566921,0,0,0,379.57739,8.458519,27.133842,425.59698,2645,49,156,0.90747112,1,0.89538878,1,0.3,0,1,0,1,0,2,4.10286,0,negative
175,Clc1cc\2c(Sc3c(cccc3)/C/2=C\CCCN2CCN(CC2)CCOC(=O)C)cc1,,Source Mulliner,72.221001,0,0,2,3,3,0,12,0,60,0,3,31,26,93.435585,1.5572597,0,0,25,1,0,29,0,2,2,0,1,1.1795933,-2.7975914,-0.57265574,0.60799652,2.6932616,-2.9095297,-0.42100871,0.75785315,2.6403878,-2.5141947,-0.37289238,0.82562333,2.9674211,41.237003,7,0.20588236,12,63,2,34,5,8,0.23529412,49,0,21.631182,19.552324,15.482763,17.062267,15.097357,12.148289,7.7623076,9.7684212,0,0,0.7447083,17,0,-0.85828626,-0.3832348,0.036353353,2.7950675,-0.96508992,-0.26830661,0.14285369,2.8657961,-0.52329063,-0.17529511,0.20944829,3.0629518,24.134949,11.92344,6.7566791,21.46088,10.559116,5.965694,7.3099332,4,0,1,1,4.9390001,-5.73738,13.013055,0,1,23,0,4,9,2,4.395,-4.395,1.8584708,-1.8584708,0.13940461,0.16902369,178.64058,57.605152,0,0,0,14.708499,0,86.240189,98.362183,0,0,0,13.566921,2.503756,0.93184829,0.44433331,0.035583939,0.06815172,0.55566669,0.032567784,420.84811,200.67305,16.070677,30.779177,250.95424,14.708499,0.47058824,0.8888889,4.395,-4.395,0.14994311,0.18430035,0.65258974,0.36680913,0.10647319,0.34741023,0.63319087,0.24093704,294.72733,165.66101,48.086201,156.89993,285.96628,108.81374,9,0,4,0.14994311,0.18430035,0.38709676,5.0144901,0,13.994092,34.862103,134.7493,6.37115,3.1014678,3.5006065,141.14548,37.736813,104.6942,12.6782,34.862103,6.2486277,6.2870431,9.8717566,0,178.88228,139.30919,104.6942,32.779999,0.36875206,6.0874629,3.9398279,9.5694141,451.62729,613.71411,13.566921,0,0,0,400.20605,17.212255,13.566921,457.03799,3240,47,160,0.23292491,0,0.87178606,1,1,1,1,0,0,0,2,3.1047111,0,negative
176,Fc1cc2nc3C=4N(Cc3c3c2c(CC[C@@H]3N)c1C)C(=O)C1=C(C=4)[C@](O)(CC)C(OC1)=O,,Source Mulliner,63.974445,0,0,2,3,5,0,10,0,54,2,7,32,23,89.862442,1.6641192,0,0,24,0,1,22,0,3,4,0,0,1.3414313,-2.6184816,-0.50751674,0.52892566,2.6562569,-2.6507874,-0.44197521,0.6130693,2.7090054,-2.3465221,-0.28490517,0.74664736,2.9168441,31.725554,1,0.027027028,11,59,4,37,5,1,0.027027028,44,0,22.524216,17.789286,14.267585,15.532651,15.257074,10.830569,7.9729443,9.6480141,2,0,0.79445297,12,0,-0.82999712,-0.44721806,0.0029546195,2.9722672,-1.3371825,-0.33123153,0.085201882,3.0388629,-0.52143753,-0.20087515,0.18664858,3.2507863,22.463112,7.75,3.0176899,17.161119,5.8659215,2.2691081,3.1458056,7,3,1,0,2.4719999,-4.9235501,11.380735,0,1,29,1,6,1,1,5.6570001,-5.6570001,2.5393929,-2.5393929,0.1177451,0.14729252,63.164753,78.099976,26.258871,0,10.324173,27.65803,0,75.987045,18.747677,0,0,17.591211,27.133842,16.922417,0.72469473,0.4321287,0.17034958,0.27530527,0.56787127,0.10495569,262.25833,156.38219,61.647469,99.629669,205.5058,37.982204,0.5,1,5.6570001,-5.6570001,0.11649284,0.17500442,0.5864805,0.27469414,0.13744262,0.4135195,0.72530586,0.27607688,212.24025,99.408516,49.738834,149.64774,262.47946,99.908913,6,1,6,0.11649284,0.17500442,0.59375,2.68139,58.282413,32.914093,67.845337,20.926258,15.499047,25.239555,0,42.760216,41.718781,100.05172,11.37562,58.724319,60.255184,9.1210184,25.852165,40.371037,110.33116,33.930508,66.652031,105.75,0.37432221,6.2094536,3.3506784,9.741189,361.888,548.11926,32.816418,0,0,0,243.40482,30.161787,64.125832,435.45499,2510,73,194,0.56412065,1,0.41257682,0,0.5,1,1,0,0,0,2,2.4766974,1,positive
177,Clc1cc2N(c3c(Sc2cc1)cccc3)CCCN1CCN(CC1)CCOC(=O)C,,Source Mulliner,69.134201,0,0,2,3,3,0,12,0,58,0,3,30,24,94.360146,1.6268991,0,0,23,1,0,28,0,3,2,0,1,1.2223647,-2.7985973,-0.55194271,0.5852322,2.6957097,-2.9124541,-0.40103424,0.75666642,2.6268613,-2.5150018,-0.34684667,0.84628218,2.9706962,42.123795,7,0.21212122,12,61,1,33,4,8,0.24242425,48,0,20.924074,18.922188,14.405413,15.77781,14.597357,11.714808,6.5653839,8.1935062,0,0,0.75767803,16,0,-0.85809833,-0.38447854,0.02415614,2.8183074,-0.96557951,-0.27849668,0.14345947,2.8835793,-0.52141482,-0.16280335,0.20151129,3.0917337,23.168043,11.227654,6.2925091,20.714409,9.9981985,5.5874987,6.9035592,5,0,1,0,4.0440001,-5.0364099,12.435515,0,1,22,1,4,9,1,4.6199999,-4.619,1.9365382,-1.9365382,0.13378482,0.16220985,218.42433,53.339767,0,0,0,14.708499,0,69.97583,73.852371,0,0,0,13.566921,2.503756,0.93104583,0.3582193,0.036002919,0.06895417,0.64178067,0.032951251,415.59232,159.89888,16.070677,30.779177,286.4726,14.708499,0.5,1,4.6199999,-4.619,0.14264069,0.17536263,0.64639908,0.33872586,0.080272362,0.35360089,0.66127414,0.27332854,288.53412,151.19757,35.831295,157.83736,295.17392,122.00607,8,0,4,0.14264069,0.17536263,1,4.5135002,3.1243138,13.994092,34.862103,150.00331,0,3.1014678,3.5006065,123.50229,18.868406,110.2077,12.3154,34.862103,6.2486277,6.2257819,3.5006065,5.513495,142.3707,157.74876,104.6942,36.02,0.37824166,6.044394,3.8476658,9.4821587,446.37149,588.66034,13.566921,0,0,0,395.66205,17.212255,13.566921,446.01498,2862,46,156,0.62511182,1,0.91327715,1,0.9,1,1,0,1,0,3,4.4383888,0,negative
178,O=C1CCC2(C3C(C4CCC(C(=O)COC(=O)C)C4(CC3)C)CCC2=C1)C,,Source Mulliner,65.025375,0,0,2,2,3,0,0,0,59,0,3,27,20,75.034012,1.271763,0,0,23,0,0,32,0,0,4,0,0,1.5033797,-2.9462776,-0.45604405,0.37335145,2.9586544,-2.86076,-0.36852235,0.35696563,3.0440176,-2.6887317,-0.27682263,0.55524182,3.2148829,39.772625,3,0.1,0,62,4,30,4,4,0.13333334,58,0,19.396976,16.883705,15.250712,15.68987,12.753692,10.65465,9.5494776,10.113392,6,6,0.70486242,14,0,-0.80096346,-0.38622633,-0.028749138,3.33149,-0.90106565,-0.2888118,-0.009259617,3.4147093,-0.53931898,-0.20397197,0.10730735,3.55918,20.280001,7.3562698,3.3361549,17.71549,6.3909936,2.8866503,4.1933179,4,0,1,0,3.0699999,-6.42377,10.398788,0,1,20,1,4,3,0,2.552,-2.552,1.7747314,-1.7747314,0.14617947,0.17340787,151.14519,12.796158,14.951293,16.917038,0,14.708499,0,73.164093,39.703896,0,0,0,40.700764,2.503756,0.84202266,0.42574051,0.11785493,0.15797733,0.57425946,0.040122405,308.67767,156.07251,43.204517,57.913017,210.51817,14.708499,0.5,1,2.552,-2.552,0.25822884,0.22335424,0.74906647,0.15730886,0.12387946,0.25093353,0.84269112,0.12705405,274.6008,57.667961,45.413059,91.989891,308.92273,46.576832,7,1,4,0.25822884,0.22335424,1,4.2666998,0,19.120686,82.58654,20.926258,17.643185,3.185575,0,17.643185,150.94725,99.978043,10.184,82.58654,0,17.643185,3.185575,0,168.59042,40.046944,99.978043,60.439999,0.41024774,5.9068904,3.4454384,9.2066469,366.5907,528.479,40.700764,0,0,0,263.60297,34.129295,40.700764,372.505,1772,53,154,0.024771914,0,0.36286914,0,0.4,0,2,1,0,0,1,1.787641,0,negative
179,O1CC(O)C(O)C1C(O)COC(=O)CCCCCCC\C=C\CCCCCCC,,Source Mulliner,73.297302,0,0,3,4,5,0,0,0,71,3,8,29,22,90.603012,1.2760987,0,0,23,0,0,42,0,0,6,0,0,1.8382537,-2.6910727,-0.53414035,0.61065251,2.7753563,-2.7719915,-0.5260393,0.52009284,2.7963543,-2.438432,-0.41523725,0.72257602,2.9671953,50.704693,17,0.58620691,0,71,2,29,9,18,0.62068963,69,0,21.321779,18.137089,15.570704,15.907567,14.05775,11.522884,9.5269871,9.9318514,4,4,0.68635291,23,0,-0.80290532,-0.37931341,0.096253119,2.7258093,-0.9597013,-0.2947289,-0.0067170407,2.8065391,-0.53407305,-0.21511953,0.1685324,2.93592,27.034483,17.65744,13.108033,25.462545,16.593927,12.298471,14.569779,6,3,1,0,3.868,-6.5673599,11.554504,0,1,6,1,1,18,1,4.1760001,-4.1760001,2.9337468,-2.9337468,0.089386791,0.13186584,132.39751,72.55645,19.619715,0,30.972517,14.708499,0,43.506565,104.16668,0,0,0,13.566921,28.310133,0.80957562,0.41224062,0.091075689,0.19042437,0.58775938,0.099348679,372.24692,189.55029,41.877052,87.558067,270.2547,45.681019,0.47826087,0.91666669,4.1760001,-4.1760001,0.15780652,0.16283526,0.64856803,0.14438048,0.14438048,0.351432,0.85561955,0.20705152,298.21481,66.386864,66.386864,161.59018,393.41812,95.203316,12,0,1,0.15780652,0.16283526,0,3.6585,76.155678,7.7454643,71.736588,41.852516,0,0,0,35.286369,245.28928,33.326015,11.35544,45.861992,76.155678,0,25.874598,0,280.57565,49.59798,33.326015,96.220001,0.36205125,5.8579812,4.3109798,9.3359041,459.80499,604.0376,16.070677,0,0,0,344.48691,17.212255,56.771439,414.58298,3508,33,126,0.18328811,0,0.30661514,0,0.4,0,2,1,2,1,2,3.8899033,0,negative
180,P(Oc1ccc(cc1)/C(=C(\CC)/c1ccc(OP(O)(O)=O)cc1)/CC)(O)(O)=O,,Source Mulliner,60.025448,0,0,3,5,8,0,12,0,50,6,14,28,18,83.026665,1.6605333,0,0,18,0,0,22,0,0,8,2,0,1.8864594,-2.4985185,-0.64410919,0.70197761,2.4481583,-2.3095653,-0.73360044,0.69918281,2.6431565,-2.2087324,-0.49986199,0.85431087,2.7601876,44.758553,8,0.27586207,12,51,1,29,4,8,0.27586207,38,0,20.949383,17.138145,11.033015,12.53517,13.0203,11.513193,6.5140548,8.4966965,0,0,0.83848202,15,0,-0.77432323,-0.42234132,0.08190456,2.6404927,-1.2957646,-0.38748109,0.073719077,2.8233283,-0.51547837,-0.21605732,0.22881304,2.9418323,24.271107,10.346939,7.9867673,22.372929,9.5078459,7.3227186,7.597084,8,4,1,0,2.592,-4.9358602,10.89824,0,1,13,1,2,8,0,6.724,-6.7259998,2.4891021,-2.4891021,0.16713476,0.11176035,42.653858,51.040127,0,41.296692,0,0,37.426136,75.256401,86.514969,31.458273,0,9.3319435,39.719025,0,0.7914694,0.58423465,0.11828134,0.2085306,0.41576535,0.090249263,328.22034,242.28061,49.050968,86.477104,172.41681,37.426136,0.46666667,0.875,6.724,-6.7259998,0.22516359,0.1146298,0.61602831,0.44120252,0.19413972,0.38397169,0.55879748,0.18983197,255.46536,182.96555,80.509239,159.23207,231.73187,78.722832,8,1,2,0.22516359,0.1146298,0.35714287,2.22,143.93866,0,0,0,6.37115,0,0,147.51663,37.736813,110.52856,10.42512,44.867531,99.071136,0,16.858006,6.37115,178.88228,0,100.04171,133.52,0.38060221,5.8579812,3.6909485,9.3002815,414.69742,510.82074,9.3319435,0,0,0,242.65305,37.426136,103.70676,428.314,2272,40,142,0.37512365,0,0.018086866,0,0.2,0,2,1,4,1,2,5.5932107,0,negative
181,O(C)c1cc2c(cc1OC)CCNC2CC1CC2N(CC1CC)CCc1cc(OC)c(OC)cc12,,Source Mulliner,83.11972,0,0,3,4,6,0,12,0,75,1,7,35,29,103.40283,1.3787044,0,0,29,0,0,40,0,2,4,0,0,1.2901431,-2.8808663,-0.50339675,0.35236239,2.8157725,-2.8487835,-0.43630627,0.47788215,2.8904862,-2.6138005,-0.29444054,0.62832624,3.0808229,54.03228,7,0.17948718,12,79,0,39,4,7,0.17948718,67,0,24.526369,21.855864,19.275656,20.413485,17.091911,13.06616,9.0837879,10.572412,4,4,0.69229132,16,0,-0.84859216,-0.38270727,-0.072127573,3.1970754,-1.1218871,-0.30111957,0.059226662,3.2877121,-0.53384113,-0.20071301,0.079766206,3.4451809,26.60092,11.80676,5.3065081,23.136559,10.225154,4.5814199,6.7592821,6,1,1,1,4.9384799,-4.9078999,13.843019,0,1,27,0,5,8,3,4.3340001,-4.3379998,2.4768558,-2.4768558,0.049464945,0.13942379,235.43263,76.776947,42.453091,0,0,0,0,92.659027,27.44899,0,0,0,0,10.151916,0.97906488,0.26862004,0.020935126,0.020935126,0.73137993,0,474.77069,130.25993,10.151916,10.151916,354.66266,0,0.5,1,4.3340001,-4.3379998,0.095523767,0.20746888,0.6605016,0.1402403,0.020935126,0.3394984,0.85975969,0.31856328,320.29214,68.005692,10.151916,164.63045,416.9169,154.47853,8,0,5,0.095523767,0.20746888,1,5.1343398,62.010303,3.1243138,0,55.318733,21.563892,179.27228,0,70.572739,64.569153,54.299728,13.82847,0,47.123867,26.832342,41.679951,0,164.91476,55.318733,174.86148,52.189999,0.34185782,6.2854023,3.7078664,9.9815388,484.92261,694.28717,10.015024,0,0,0,435.70157,0,15.6976,480.64899,3690,66,190,0.19344777,0,0.30672514,0,0.5,1,2,1,0,0,2,2.0001729,0,negative
182,OC(=O)CCCCCCCCCCCCCCCCC,,Source Mulliner,57.288548,0,0,1,2,2,0,0,0,56,2,4,20,17,62.035927,1.1077844,0,0,18,0,0,36,0,0,2,0,0,2.9242687,-2.7470498,-0.33624494,0.31047317,2.6774094,-2.5735605,-0.27668908,0.30315164,2.8505938,-2.4930077,-0.16735956,0.42282993,2.9323869,40.313454,16,0.84210527,0,55,1,19,18,16,0.84210527,54,0,14.891059,13.66917,12.813708,12.891059,9.7700558,8.9883909,8.5606604,8.6153555,0,0,0.61400884,18,0,-0.80473441,-0.31598452,0.017135287,2.7016146,-0.87253571,-0.19201468,0.012818312,2.850893,-0.53557622,-0.17072789,0.11750082,2.9152842,20,17.052631,19.058823,19.082806,16.228596,18.103609,15.484357,2,1,1,1,7.026,-7.5238099,8.8375483,0,1,0,0,0,16,2,1.22,-1.22,1.4512173,-1.4512173,0.17887577,0.22826865,157.98982,0,0,0,10.324173,14.708499,0,8.701313,140.56607,0,0,0,13.566921,7.7675405,0.86888027,0.48243806,0.060330864,0.13111974,0.51756191,0.070788883,307.2572,170.60184,21.334461,46.367134,183.02249,25.032671,0.5,1,1.22,-1.22,0.54016393,0.53278691,0.86888027,0.060330864,0.060330864,0.13111974,0.93966913,0.070788883,307.2572,21.334461,21.334461,46.367134,332.28989,25.032671,9,0,0,0.54016393,0.53278691,1,6.3325,0,7.7454643,23.862217,25.385227,0,0,0,0,301.8945,33.326015,8.7181797,23.862217,0,25.385227,0,0,301.8945,7.7454643,33.326015,37.299999,0.45294255,5.2479277,3.9737091,8.2524881,353.62433,463.3223,0,0,0,0,282.34436,14.708499,27.133842,284.48398,1313,17,76,0.43201026,0,0.0088651264,0,0.8,1,2,1,2,1,3,4.2408752,0,negative
183,O(CC)c1ccc(cc1OC)Cc1nc(cc2c1cc(OC)c(OC)c2)C,,Source Mulliner,59.697826,0,0,3,4,5,0,16,0,52,0,5,27,22,74.218964,1.4272878,0,0,22,0,0,25,0,1,4,0,0,1.6337878,-2.4074059,-0.52931595,0.35222518,2.3769598,-2.400841,-0.48236528,0.4779157,2.50846,-2.154695,-0.27178958,0.63939631,2.6636875,36.314175,7,0.24137931,17,54,0,29,3,7,0.24137931,37,0,19.38854,16.458523,14.378315,15.853006,13.08758,8.9114285,6.1342983,8.0167694,0,0,0.706034,14,0,-0.78668189,-0.41377303,-0.10378819,2.6399052,-0.89072925,-0.30384696,0.059141513,2.7939415,-0.51378077,-0.19199139,0.077929549,2.933115,21.702734,10.15625,5.1358023,16.870308,7.8131537,3.9204998,4.8818636,5,0,1,0,3.9744799,-4.8025899,10.671503,0,1,17,1,3,7,1,3.1110001,-3.1159999,1.932411,-1.932411,0.055008925,0.17870554,126.72546,94.162407,33.834076,0,0,0,0,103.18695,12.254904,0,0,0,5.6825762,10.015024,0.95931804,0.33986157,0.040681966,0.040681966,0.66013843,0,370.16382,131.13947,15.6976,15.6976,254.72195,0,0.5,1,3.1110001,-3.1159999,0.092253298,0.19897304,0.70366776,0.23696478,0.040681966,0.29633224,0.76303524,0.25565028,271.51822,91.435562,15.6976,114.34318,294.42584,98.645576,7,0,3,0.092253298,0.19897304,1,4.5584898,43.99955,16.78553,0,20.926258,8.69907,125.02001,0,111.00504,0,87.62574,10.6553,0,60.78508,0,29.672783,5.1459289,124.72751,20.926258,172.80363,49.810001,0.40063059,5.8579812,3.5019028,9.22159,385.86142,520.4353,15.6976,0,0,0,352.36893,0,15.6976,367.44498,1888,45,138,0.61006415,1,0.41172805,0,0.9,1,2,1,0,0,3,2.9217923,0,negative
184,O=C1NC(=O)C(=C1c1c2c(n(c1)C)cc([N+](=O)[O-])cc2)c1c2c(n(c1)C)cccc2,,Source Mulliner,56.996689,0,0,2,2,2,0,18,0,46,1,3,30,21,75.976357,1.6516598,0,0,22,0,0,16,0,4,4,0,0,1.3929111,-2.2605183,-0.54574203,0.58817881,2.4133363,-2.3936534,-0.50202769,0.6880368,2.4822266,-1.9547399,-0.4076609,0.75726539,2.7498279,25.283312,3,0.088235296,20,50,4,34,2,3,0.088235296,26,0,21.153971,16.170786,12.696153,14.714814,14.363081,9.247776,5.8927345,8.2659864,0,0,0.78958404,13,0,-0.87243474,-0.4351846,0.042343926,2.7174451,-1.1736366,-0.30601338,0.12496627,2.8242157,-0.49237615,-0.20531568,0.1767,3.0346265,21.82526,8.4082842,3.66482,14.409698,5.4645667,2.3552527,2.6247585,8,1,1,0,4.586,-5.5181098,10.874573,1,1,25,1,5,3,1,4.7199998,-4.7199998,2.2938325,-2.2938325,0.11906783,0.15218093,145.60504,53.533138,0,8.6190128,0,32.598614,0,24.509808,36.764713,0,0,0,61.201782,0,0.74147713,0.33755639,0.16867796,0.25852287,0.66244358,0.089844897,269.03171,122.4763,61.201782,93.800392,240.3558,32.598614,0.46153846,0.85714287,4.7199998,-4.7199998,0.19216102,0.12076271,0.50468248,0.54651755,0.26098466,0.49531752,0.45348242,0.23433286,183.11501,198.29413,94.693611,179.7171,164.53799,85.023491,7,1,5,0.19216102,0.12076271,1,3.8638,18.01075,21.401369,47.724434,50.935009,6.37115,0,0,173.73636,0,68.551125,11.30181,54.810047,3.7981856,68.945755,6.37115,18.562099,157.931,10.517568,65.794373,101.85,0.38632196,6.0874629,3.4114993,9.5479574,362.83212,507.09485,27.133842,0,0,5.6825762,256.43533,59.830109,32.816418,400.39398,2249,55,172,0.091381937,0,0.50792497,1,0.6,1,2,1,1,0,3,3.199307,1,positive
185,O(C)c1cc2C3N(CC(CC)C(C3)CC3NCCc4c3cc(OC)c(O)c4)CCc2cc1OC,,Source Mulliner,80.026131,0,0,3,4,6,0,12,0,72,2,8,34,28,100.20742,1.3917696,0,0,28,0,0,38,0,2,4,0,0,1.29364,-2.880862,-0.5066011,0.40477279,2.8157661,-2.848778,-0.4381986,0.51631397,2.8904831,-2.6137979,-0.31653675,0.62936509,3.0808127,49.929867,6,0.15789473,12,76,0,38,4,6,0.15789473,64,0,23.819262,20.894829,18.275656,19.413485,16.553907,12.677395,9.0837879,10.572412,4,4,0.69883007,15,0,-0.84859151,-0.38449565,-0.037984677,3.1863999,-1.1218846,-0.30176786,0.077197216,3.277195,-0.53384024,-0.20079947,0.09642753,3.4343297,25.641273,11.170909,5.0863643,22.206429,9.6304474,4.3709207,6.2899365,6,2,1,0,4.92274,-4.4955702,13.342362,0,1,27,0,5,7,3,4.5040002,-4.507,2.4890592,-2.4890592,0.087350972,0.14353317,210.43497,63.980789,42.453091,0,10.324173,0,0,92.659027,27.44899,0,0,0,0,15.4157,0.9443723,0.292887,0.033315629,0.055627707,0.70711303,0.022312079,436.97687,135.52371,15.4157,25.739872,327.19302,10.324173,0.46666667,0.875,4.5040002,-4.507,0.099911191,0.19968937,0.66454476,0.15834628,0.033315629,0.33545524,0.8416537,0.30213961,307.496,73.26947,15.4157,155.22075,389.44727,139.80505,8,0,5,0.099911191,0.19968937,1,4.8313398,76.395638,3.1243138,0,55.318733,21.563892,143.88841,0,70.572739,64.569153,54.299728,13.33975,0,61.509205,26.832342,41.679951,0,164.91476,55.318733,139.47762,63.189999,0.34983629,6.2479277,3.6596832,9.8994293,462.71674,667.71881,7.5112681,0,0,0,400.04312,0,26.760765,466.62198,3390,64,186,0.17450246,0,0.33132815,0,0.7,1,2,1,4,1,3,6.2058306,0,negative
186,O1[C@@H](C)[C@@H](O)[C@@H](N2C[C@H](OCC2)OC)C[C@@H]1O[C@@H]1c2c(C[C@@](O)(C1)C(=O)CO)c(O)c1c(C(=O)c3c(cccc3OC)C1=O)c2O,,Source Mulliner,92.517342,0,0,3,5,14,0,12,0,83,5,19,46,27,128.27278,1.5454552,0,0,32,0,0,37,0,1,13,0,0,1.2959065,-2.8106339,-0.52934909,0.57663423,2.8032126,-2.9313486,-0.50412303,0.54777187,2.7551603,-2.5725267,-0.37541214,0.72484636,3.0277491,54.88266,7,0.13725491,12,88,3,51,6,7,0.13725491,73,0,33.076256,25.595167,19.645901,20.963373,21.932108,15.045699,9.5739155,11.339119,7,0,0.81042767,17,0,-0.83619785,-0.43244839,0.064583026,3.1850114,-0.96588624,-0.37888351,0.005320542,3.1941934,-0.52519441,-0.21171311,0.17343575,3.4166305,35.813148,14.319527,6.4056635,30.293053,12.065387,5.3827848,7.9455957,14,5,0,2,0.98199999,-4.3509798,15.77935,0,1,33,0,6,12,4,8.9639997,-8.9650002,4.9473519,-4.9473519,0.043933168,0.07836137,156.57002,151.63654,14.951293,47.685375,51.620865,0,0,33.211121,24.509808,0,0,0,40.700764,51.356483,0.74892086,0.2617391,0.1608711,0.25107917,0.73826092,0.090208061,428.56415,149.77817,92.057243,143.6781,422.46408,51.620865,0.47058824,0.8888889,8.9639997,-8.9650002,0.062472112,0.090351366,0.44864824,0.23283677,0.1608711,0.55135179,0.76716322,0.39048067,256.73547,133.23903,92.057243,315.50677,439.00323,223.44954,9,1,6,0.062472112,0.090351366,0.65217394,0.44277,137.92603,20.187147,101.83404,78.731674,66.837883,89.636139,0,52.929554,44.20546,49.056297,15.6,115.5862,141.05034,0,75.284653,0,109.53477,95.79451,104.09375,201.75,0.2787188,6.6724253,3.8161542,10.797759,572.24225,794.20044,53.219543,0,0,0,350.99414,54.792557,121.05415,643.64197,7108,96,258,0.04409904,0,0.60578191,1,0.6,1,2,1,2,1,4,4.2498808,1,positive
187,S(O)(=O)(=O)c1ccc(N=Nc2c3c(cc(S(O)(=O)=O)cc3)ccc2O)cc1,,Source Mulliner,49.775517,0,0,4,6,9,0,16,0,39,7,16,27,16,75.459656,1.9348629,0,0,16,0,0,12,0,2,7,0,2,1.5146211,-2.2594218,-0.77007335,0.72803438,2.3454702,-2.2778194,-0.68071049,0.82136023,2.4736009,-1.9346657,-0.57451934,0.94114292,2.6777666,27.390484,4,0.13793103,17,41,1,29,3,4,0.13793103,23,0,19.819626,15.014704,8.6961527,10.405413,12.55368,10.161095,4.9700847,7.0824828,0,0,0.92339522,14,0,-0.7532106,-0.47309187,0.11949316,2.4686704,-0.80431879,-0.40217909,0.18605615,2.6370878,-0.42777011,-0.20514683,0.301103,2.7656298,21.702734,8.3935947,5.3314347,18.376732,7.0593405,4.4614701,4.8047261,9,3,1,0,2.6530001,-4.8937502,9.6920805,1,1,18,1,3,4,1,6.2259998,-6.2259998,2.3002527,-2.3002527,0.12946114,0.15547682,38.973251,77.991272,38.183636,0,10.324173,8.3692026,0,51.228157,12.254904,18.842079,0,64.033043,20.417763,7.7675405,0.68164039,0.50100744,0.26470238,0.31835961,0.49899256,0.05365723,237.4733,174.54349,92.218346,110.91172,173.84154,18.693375,0.5,1,6.2259998,-6.2259998,0.23980084,0.10986187,0.58030218,0.65939623,0.26470238,0.41969782,0.3406038,0.15499543,202.16859,229.72377,92.218346,146.21643,118.66126,53.998085,7,1,3,0.23980084,0.10986187,0,2.3227999,71.246735,96.343376,17.166298,0,0,36.427483,0,163.93459,0,10.756924,9.5039997,96.343376,104.57275,3.1014678,5.2434282,10.659424,158.78867,0,17.166298,153.69,0.40063059,5.8579812,3.6250603,9.1880159,348.38504,442.29276,18.842079,0,0,0,176.92035,23.025566,128.45857,408.41101,2022,44,146,0.58757722,1,0.064481094,0,0,0,3,1,4,1,3,5.6520581,0,negative
188,FC(F)(F)c1ccc(cc1NC(=O)C1CCC2C1(CCC1C2(CCC2NC(=O)C=CC12C)C)C)C(F)(F)F,,Source Mulliner,77.763374,0,0,2,2,2,0,6,0,70,2,4,38,32,114.9341,1.6419157,0,0,28,0,6,32,0,2,2,0,0,1.3450046,-2.9758101,-0.46871364,0.37920743,2.9827492,-2.9364512,-0.43038541,0.42019999,3.0550163,-2.7199364,-0.2740559,0.50820571,3.2369747,45.436623,2,0.047619049,6,74,3,42,2,5,0.11904762,65,0,27.88854,21.523077,17.438793,18.474327,17.498655,13.090361,10.509543,11.710962,7,7,0.82380015,16,0,-0.83482468,-0.37482798,0.029359732,3.4332726,-1.1625197,-0.29789588,0.21588084,3.5053251,-0.53844434,-0.2117102,0.13283738,3.6625054,29.490931,9.7861223,4.921875,24.299801,8.0192041,4.017704,5.1280279,4,2,0,2,6.3035202,-8.8021803,13.013058,0,1,26,0,5,2,3,5.619,-5.619,2.9335063,-2.9335063,0.14293613,0.11894958,105.51523,36.708946,0,17.238026,25.899061,0,18.091003,101.22749,68.49794,0,71.451813,0,27.133842,0.27378201,0.84874558,0.56899101,0.05806243,0.15125439,0.43100902,0.093191959,400.63943,268.58487,27.407623,71.39769,203.45227,43.990067,0.5,1,5.619,-5.619,0.2071543,0.12991636,0.62823182,0.34859765,0.23539323,0.37176821,0.65140235,0.13637498,296.54874,164.55104,111.11434,175.48839,307.48608,64.374054,8,0,5,0.2071543,0.12991636,0.47368422,7.5892,18.01075,28.528318,51.706402,0,19.603539,0,15.519032,88.215919,113.21043,192.49547,12.88734,47.724434,89.760681,46.762173,10.353119,20.767498,201.42636,10.517568,99.978043,58.200001,0.32014427,6.3923173,3.7608063,10.210912,472.03714,658.61121,27.133842,0,0,11.365152,376.10339,25.899061,38.498993,542.56396,4471,79,224,0.33753601,0,0.46328235,0,0.9,1,3,1,3,1,3,5.7008185,0,negative
189,O1C(O)(COC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C1COC(=O)c1cccnc1,,Source Mulliner,81.22303,0,0,2,4,10,0,24,0,68,1,11,44,25,115.48238,1.6982702,0,0,30,0,0,24,0,4,10,0,0,1.3369696,-2.5224352,-0.57764137,0.65330017,2.832083,-2.7459102,-0.49002984,0.73907965,2.6141057,-2.3499863,-0.44893172,0.7892074,3.0006673,44.928967,10,0.20833333,24,72,4,48,4,14,0.29166666,44,0,30.942736,22.79417,16.883869,19.578775,21.337156,13.103984,7.6932111,10.316463,4,4,0.81769598,16,0,-0.76832008,-0.4212465,0.078768164,2.8640435,-0.95316452,-0.3800652,0.15113342,2.7796443,-0.52796119,-0.20154148,0.17629635,3.0763471,35.310764,17.413223,9.7787991,25.451126,12.448702,6.9511957,7.2007613,14,1,0,2,1.37374,-3.40716,15.40837,0,1,29,0,5,11,4,8.9200001,-8.9200001,4.3561602,-4.3561602,0.06789916,0.082827561,133.96733,121.88933,24.76115,4.9049287,11.432717,58.833996,0,98.03923,0,0,0,0,79.501747,17.782564,0.69597697,0.35441652,0.17652334,0.304023,0.64558351,0.12749965,383.56195,195.32355,97.284309,167.55103,355.78946,70.266716,0.5,1,8.9200001,-8.9200001,0.071076237,0.076233186,0.61501831,0.35441652,0.17652334,0.38498166,0.64558351,0.20845832,338.94458,195.32355,97.284309,212.1684,355.78946,114.88409,8,1,5,0.071076237,0.076233186,1,1.819,25.385227,98.123978,74.405388,41.852516,108.19116,0,0,278.86032,0,0,14.57428,150.4483,92.527344,0,32.148247,0,278.86032,72.834373,0,186.22,0.284639,6.5849624,3.7691183,10.691238,551.11298,734.42944,79.501747,0,0,0,367.19067,69.957565,93.068665,600.53998,6812,69,228,0.067060232,0,0.30609635,0,0.5,1,3,1,3,1,3,4.8731565,0,negative
190,O1[C@H](C)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@]2(OC2)C[C@H](C)[C@H](O[C@@H]2O[C@@H](C[C@H](N(C)C)[C@H]2O)C)[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC)C2)[C@@H](C)C1=O,,Source Mulliner,112.99837,0,0,2,4,12,0,0,0,109,3,15,48,31,153.41266,1.4074556,0,0,35,0,0,61,0,1,12,0,0,1.7378597,-2.8090861,-0.43434402,0.47034407,2.8611119,-2.8998899,-0.41200879,0.44789913,2.7991242,-2.5809906,-0.31942976,0.55716079,3.0796533,83.993629,6,0.11764706,0,112,2,51,4,6,0.11764706,110,0,35.82518,30.60647,25.143381,25.298082,22.415335,17.658833,11.861167,11.989159,18,0,0.73664111,14,0,-0.85635847,-0.33175203,0.026357504,3.4599526,-0.96306539,-0.31554523,-0.008893026,3.4346845,-0.53708392,-0.20439239,0.1035829,3.6606231,40.765858,16.773823,8.8036242,39.235027,16.130514,8.4611225,13.185025,13,3,0,2,2.967,-3.79793,17.593082,1,1,29,0,3,23,3,7.5679998,-7.5679998,4.9049578,-4.9049578,0.054590389,0.079664513,215.99115,117.53197,9.8098574,30.768337,30.972517,14.708499,0,120.12304,93.738388,0,0,0,27.133842,40.828915,0.83802348,0.40168411,0.096867338,0.16197652,0.59831589,0.065109171,587.96271,281.82419,67.962753,113.64378,419.78232,45.681019,0.42857143,0.75,7.5679998,-7.5679998,0.087077171,0.1070296,0.62489307,0.11817742,0.096867338,0.37510693,0.88182259,0.27823961,438.42905,82.914047,67.962753,263.17746,618.69244,195.21471,8,1,4,0.087077171,0.1070296,0.77083331,1.9085,76.155678,16.557388,203.97647,20.926258,22.05398,101.17825,0,0,56.605217,266.60812,17.362341,124.72365,79.279991,22.05398,79.252815,0,56.605217,34.359333,367.78638,165.98,0.26154226,6.6724253,3.6633456,10.958058,701.60651,933.78986,42.15638,0,0,0,502.07782,55.087772,82.85714,687.86798,7690,91,256,0.080597304,0,0.75184149,1,0.2,0,3,1,2,1,3,4.0324388,0,negative
191,O1[C@H]([C@@H](OCc2ccccc2)COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](O)C1OCC,,Source Mulliner,78.522964,0,0,3,4,6,0,18,0,69,1,7,35,28,92.12323,1.3351192,0,0,29,0,0,34,0,0,6,0,0,1.3806947,-2.6180854,-0.56342947,0.62189215,2.8098185,-2.7658198,-0.53807992,0.69777018,2.6460919,-2.4077537,-0.43305227,0.76273447,2.9943419,46.749039,13,0.34210527,18,72,0,38,7,13,0.34210527,54,0,24.296473,20.070993,17.582539,19.760939,17.241514,12.121486,9.2413998,12.122923,5,1,0.70851964,15,0,-0.80508643,-0.38893917,0.074318223,2.9026251,-0.95084876,-0.26386139,0.1384564,2.9051955,-0.52587271,-0.21605732,0.16971752,3.1206996,28.01939,15.421075,8.7719831,22.671007,12.395472,7.0173335,8.0290804,6,1,1,1,4.9727402,-5.7616801,13.672235,0,1,23,0,4,14,3,6.1620002,-6.1620002,3.1787407,-3.1787407,0.06609869,0.12083246,27.747452,187.76675,19.619715,11.154908,10.324173,0,0,25.373297,183.82356,0,0,0,0,20.286322,0.93702793,0.47209418,0.041733142,0.062972091,0.52790582,0.021238951,455.48569,229.48317,20.286322,30.610493,256.61301,10.324173,0.46666667,0.875,6.1620002,-6.1620002,0.090879582,0.11035378,0.71992868,0.43352634,0.041733142,0.28007129,0.56647366,0.23833814,349.95459,210.7355,20.286322,136.14159,275.36069,115.85526,8,1,4,0.090879582,0.11035378,1,5.2954998,25.385227,0,89.400536,41.852516,9.5567245,0,0,264.64777,0,96.10479,13.30448,54.999439,25.385227,0,43.957825,0,327.42654,41.852516,33.326015,66.379997,0.33549348,6.2479277,3.6818264,10.010679,486.09619,675.47174,12.518781,0,0,0,417.28793,14.708499,26.085701,478.58499,3934,49,174,0.65652645,1,0.48125798,0,0.7,1,3,1,2,1,4,4.8377843,0,negative
192,O1c2c(CCC1(CCCC(CCCC(CCCC(C)C)C)C)C)c(C)c(OC(=O)CCC(O)=O)c(C)c2C,,Source Mulliner,98.096825,0,0,3,4,4,0,6,0,92,2,6,38,31,111.32913,1.2100992,0,0,33,0,0,54,0,0,5,0,0,1.7507544,-2.7968221,-0.35656554,0.26522952,2.743808,-2.7162194,-0.27863809,0.30158007,2.8666205,-2.5441594,-0.11343691,0.43441486,2.9947579,64.781181,16,0.41025642,6,93,2,39,16,17,0.43589744,85,0,28.457455,25.504646,23.424438,24.043242,17.824894,15.066761,13.618409,14.514545,3,3,0.65792447,24,0,-0.807307,-0.36777148,-0.11960304,3.0867653,-0.91203243,-0.23462299,-0.037,3.2039425,-0.53888142,-0.15498281,0.04375628,3.3184495,34.202499,16.444445,11.428572,30.54759,14.640656,10.152447,11.769388,5,1,0,2,10.001,-10.47742,15.578421,0,1,11,0,2,17,3,2.96,-2.961,2.5345047,-2.5345047,0.10558911,0.1333549,243.46808,16.917038,0,0,10.324173,29.416998,0,109.92881,144.60121,0,0,0,29.637598,10.271297,0.86603647,0.4952172,0.067122817,0.13396354,0.5047828,0.066840731,514.91516,294.4389,39.908894,79.650063,300.12628,39.741173,0.5,1,2.96,-2.961,0.22263514,0.21952043,0.86603647,0.081981003,0.067122817,0.13396354,0.918019,0.066840731,514.91516,48.743053,39.908894,79.650063,545.82214,39.741173,12,0,2,0.22263514,0.21952043,0.21052632,8.90483,21.999775,15.490929,47.724434,25.385227,25.974688,18.868406,0,0,226.42087,277.09497,15.52308,47.724434,21.999775,38.617615,23.229156,0,245.28928,15.490929,266.60812,72.830002,0.30322024,6.2854023,4.3012328,10.149163,594.56519,806.76428,16.070677,0,0,0,473.15485,31.920755,43.204517,530.78998,6010,57,186,0.1133261,0,0.5,1,0.9,1,3,1,4,1,4,6.5133262,0,negative
193,O=C1CCC(C)(C)C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C2=C(C)C(=O)CCC2(C)C)/C)/C)\C)\C)=C1C,,Source Mulliner,106.67724,0,0,2,3,2,0,0,0,94,0,2,42,38,104.83136,1.1152272,0,0,40,0,0,52,0,0,2,0,0,1.4896994,-2.7067645,-0.47268447,0.44569635,2.6832364,-2.6051238,-0.37123296,0.50363159,2.7896268,-2.4487884,-0.27831328,0.62964988,2.9482296,58.762764,10,0.23255815,0,95,13,43,4,10,0.23255815,82,0,31.501425,27.727827,26.911331,29.501425,19.635572,15.209213,14.800965,18.480871,0,0,0.62712085,25,0,-0.78676629,-0.33720919,-0.030756705,2.7946441,-0.80956304,-0.22411661,0.021580482,2.9226379,-0.52740586,-0.18231694,0.15595402,3.0625818,38.183884,18.222221,13.10649,29.374016,13.922873,9.9668131,9.7373972,2,0,0,2,8.8280001,-15.75072,17.858406,0,1,21,0,2,12,3,4.316,-4.316,2.242933,-2.242933,0.071008578,0.13036256,179.48729,59.715405,0,16.917038,0,0,0,138.72285,255.39352,0,0,0,27.133842,0,0.95994234,0.6218909,0.040057641,0.040057641,0.3781091,0,650.23608,421.25021,27.133842,27.133842,256.11975,0,0.47999999,0.92307693,4.316,-4.316,0.11468953,0.13206673,0.93496776,0.31942782,0.040057641,0.065032236,0.68057215,0.024974594,633.31909,216.37082,27.133842,44.05088,460.99915,16.917038,13,1,2,0.11468953,0.13206673,0,10.9638,0,11.375222,47.724434,0,0,25.4846,0,247.00458,75.473625,333.26016,18.217199,47.724434,0,0,25.4846,0,322.47821,11.375222,333.26016,34.139999,0.28107527,6.4262648,4.5257177,10.423508,677.36993,900.7099,27.133842,0,0,0,596.30573,16.917038,27.133842,564.854,9049,63,206,0.55969828,1,0.1203125,0,0.9,1,3,1,3,1,4,5.5800109,0,negative
194,S1C[C@H](N(C1)C(=O)[C@@H](O)[C@@H](NC(=O)[C@@H](NC(=O)COc1c2c(ccc1)cncc2)CSC)Cc1ccccc1)C(=O)NC(C)(C)C,,Source Mulliner,101.53051,0,0,3,5,7,0,16,0,87,4,11,46,31,145.29204,1.6700233,0,0,33,0,0,41,0,5,6,0,2,1.3801123,-2.6672659,-0.51979768,0.53155589,2.7064981,-2.8665309,-0.47243953,0.51249862,2.6172569,-2.40291,-0.35514319,0.66643691,2.9851773,60.409489,14,0.2857143,17,90,4,49,6,18,0.36734694,69,0,33.269009,28.02816,20.695787,22.741911,21.962547,17.478691,9.1965942,11.490731,4,0,0.76937616,20,0,-0.84053111,-0.38031667,0.060436141,2.9487848,-1.1646208,-0.3686794,0.13487266,2.8899961,-0.52358949,-0.21128228,0.18458542,3.2052257,38.796333,18.84083,11.798186,31.591837,15.268599,9.5294781,10.486154,11,4,0,2,2.296,-7.0858498,18.236364,0,1,22,0,4,15,3,9.2060003,-9.2069998,4.3890266,-4.3890266,0.058201164,0.086640328,136.0406,107.8152,21.243214,30.761969,49.172764,12.949531,0,112.38643,85.784325,19.760618,19.760618,0,59.95026,10.68197,0.80076087,0.46273562,0.10600545,0.19923912,0.53726435,0.093233675,533.55298,308.32422,70.632233,132.75453,357.98328,62.122295,0.5,1,9.2060003,-9.2069998,0.061807517,0.079287499,0.57275915,0.33416423,0.16531926,0.42724085,0.66583574,0.26192158,381.63373,222.65614,110.15347,284.67377,443.65137,174.52031,10,0,4,0.061807517,0.079287499,1,2.3659699,90.417366,40.944977,113.86342,72.198128,3.185575,50.559578,0,198.3633,0,169.66055,18.14909,95.448868,56.294956,54.032253,26.843559,5.1459289,212.08578,93.233261,196.10831,149.96001,0.27052692,6.6147099,4.1154513,10.778153,666.3075,868.04352,62.454014,0,0,17.047728,481.35953,51.798122,93.068665,667.85199,8500,70,234,0.45846546,0,0.93184274,1,0.5,1,3,1,4,1,4,6.8903084,1,positive
195,OC1c2c(CC1NC(=O)C(Cc1ccccc1)CC(O)CN1CCN(CC1C(=O)NC(C)(C)C)Cc1cccnc1)cccc2,,Source Mulliner,103.40727,0,0,4,6,7,0,18,0,92,4,11,45,34,133.37508,1.4497292,0,0,36,0,0,47,0,5,4,0,0,1.2142805,-2.7976971,-0.53606063,0.59207821,2.7494769,-2.9411852,-0.48751786,0.64353967,2.6701615,-2.5278075,-0.39714873,0.71623844,3.0070572,59.896729,11,0.22448979,18,96,2,49,6,14,0.2857143,76,0,31.976116,26.601723,22.54916,24.700096,21.552666,16.010616,11.69156,14.290391,5,5,0.70238298,19,0,-0.84934676,-0.35106066,0.071629748,3.1335948,-1.1630361,-0.30812216,0.10462923,3.1080489,-0.52947587,-0.21010868,0.16318692,3.3711288,36.284882,17.088007,10.742699,28.727474,13.453216,8.423955,8.5883751,9,4,1,1,2.7639999,-4.7059999,17.660614,0,1,28,0,5,14,4,8.4259996,-8.4259996,3.7779398,-3.7779398,0.063484997,0.10336363,210.35349,80.562454,8.050889,17.238026,46.547409,0,0,103.43604,122.54904,0,0,0,32.816418,15.808863,0.85067731,0.4308542,0.07629139,0.14932267,0.5691458,0.073031276,542.18994,274.61035,48.625278,95.172691,362.75226,46.547409,0.47368422,0.89999998,8.4259996,-8.4259996,0.067529075,0.096131027,0.69487679,0.30165464,0.07629139,0.30512318,0.69834536,0.2288318,442.88849,192.26338,48.625278,194.47412,445.09924,145.84883,10,0,5,0.067529075,0.096131027,1,3.22874,86.791954,33.551723,62.157021,73.758316,17.153095,37.736813,0,228.50374,25.337055,118.41763,17.438299,47.724434,73.804611,40.432297,33.643536,0,303.54852,84.275879,99.978043,118.03,0.27953976,6.6147099,4.0306954,10.723745,637.36261,873.88641,32.816418,0,0,11.365152,492.99966,25.899061,71.315414,613.80298,7856,68,236,0.1241598,0,0.87248868,1,0.5,1,3,1,4,1,4,6.4966483,1,positive
196,O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)/C(=N/NC(=O)c1ccccc1)/C,,Source Mulliner,94.497757,0,0,3,5,12,0,18,0,82,6,18,47,29,130.84645,1.5956885,0,0,34,0,0,35,0,3,10,0,0,1.2739416,-2.7548046,-0.53829825,0.62223476,2.7678728,-2.9030204,-0.53807992,0.65007907,2.7534659,-2.5259757,-0.38447827,0.78157526,2.991076,46.884247,6,0.11538462,18,87,4,52,5,7,0.13461539,65,0,33.783363,25.889782,20.126873,22.247829,22.356098,15.099917,10.972797,13.749802,6,6,0.79009026,18,0,-0.82896787,-0.44137964,0.080102533,3.1161339,-1.3637012,-0.35523811,0.13470961,3.1538153,-0.5219813,-0.20481636,0.19305076,3.3654926,36.779587,14.925492,6.974391,28.632301,11.552428,5.3761988,7.037715,13,7,0,3,3.187,-6.1866598,16.70697,0,1,34,0,6,9,4,8.974,-8.9750004,4.5935435,-4.5935435,0.059174124,0.084400021,116.3232,117.3963,17.238026,36.69096,41.296692,12.949531,0,76.468605,61.274521,0,9.4210396,3.8753545,40.700764,45.232548,0.75114363,0.40937316,0.15514545,0.2488564,0.59062684,0.093710944,434.81265,236.97282,89.808662,144.05489,341.89471,54.246223,0.5,1,8.974,-8.9750004,0.062402494,0.1103064,0.55609381,0.34841481,0.1714204,0.44390616,0.65158522,0.27248576,321.90466,201.68602,99.229706,256.96286,377.18152,157.73317,9,1,6,0.062402494,0.1103064,0.68085104,2.34127,163.3262,19.390753,47.445545,0,93.885674,70.915283,0,141.14548,44.20546,82.382317,16.67898,93.586426,129.2038,17.888229,69.943726,32.897186,197.75069,19.390753,102.0359,210.23,0.27386162,6.7004399,3.8738937,10.858765,578.86755,817.2041,57.633072,0,0,9.4210396,341.27921,51.27462,139.06429,645.66498,7728,95,262,0.053169135,0,0.56875938,1,0.7,1,3,1,3,1,4,5.3219285,0,negative
197,Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,,Source Mulliner,22.928793,0,0,1,1,1,0,6,0,13,1,2,12,11,20.986301,1.6143309,0,0,6,5,0,1,0,0,1,0,0,2.8055034,-2.0916369,-0.7025851,0.64664632,2.1755345,-1.8585424,-0.14165232,1.2108802,2.4684286,-1.7632357,-0.16316724,1.1909693,2.5102179,3.193207,0,0,6,13,0,12,1,0,0,7,0,9.4641018,9.1166811,3,3.4641016,5.4641018,4.5583405,1.5,2,0,0,1.2263929,5,0,-0.74613202,-0.42088753,-0.0098280618,1.9035548,-0.76157892,-0.041689668,0.66552299,2.2284169,-0.42520386,0.082133621,0.5794028,2.2595592,10.083333,3.3950617,1.5625,14.64642,5.1014757,2.4104257,6.2265296,1,1,1,0,4.546,-4.6943798,5.0624981,0,1,6,1,1,0,1,1.4170001,-1.4170001,0.75666851,-0.75666851,0.28735417,0.47172222,0,22.598732,8.458519,0,10.324173,0,0,0,147.90973,0,0,0,0,7.7675405,0.90819126,0.79000455,0.039417394,0.091808751,0.20999542,0.052391358,178.96698,155.67728,7.7675405,18.091713,41.381424,10.324173,0.2,0.25,1.4170001,-1.4170001,0.31757233,0.37544107,0.90819126,0.79000455,0.039417394,0.091808751,0.20999542,0.052391358,178.96698,155.67728,7.7675405,18.091713,41.381424,10.324173,4,0,1,0.31757233,0.37544107,1,4.6592002,25.385227,0,0,0,0,0,17.503033,0,0,200.98665,5.31568,0,25.385227,0,22.74646,0,0,0,195.74323,20.23,0.65002245,4.5849624,2.1339197,6.9102907,197.0587,217.17184,0,0,0,0,178.96698,0,13.566921,266.33798,174,21,60,0.36461484,0,0.0019083206,0,0,0,4,1,4,1,2,5.3665233,0,negative
198,O(C(=O)C)C\C=C(\C=C\C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C,,Source Mulliner,61.661377,0,0,2,3,1,0,0,0,56,0,1,24,21,65.104378,1.1625782,0,0,22,0,0,32,0,0,2,0,0,2.1654849,-2.7535243,-0.15553124,0.051691364,2.6964064,-2.6118655,-0.02198096,0.13433051,2.8409042,-2.4876893,0.066785485,0.20673484,2.9671443,37.856625,6,0.25,0,56,6,24,4,7,0.29166666,50,0,18.164927,16.109026,15.292529,16.457819,11.220051,8.7556543,8.0587311,9.7344522,0,0,0.63199824,15,0,-0.7907657,-0.33112228,-0.10830864,2.7317135,-0.84494221,-0.21885172,-0.037,2.8780975,-0.52744919,-0.1075601,-0.016086586,2.9924395,22.041666,10.871094,8.792388,17.809555,8.697094,6.9840002,6.4538074,2,0,1,1,5.0190001,-8.0171204,10.192611,0,1,10,1,1,7,1,2.7279999,-2.7279999,1.5094897,-1.5094897,0.17179845,0.20620623,121.11694,49.074383,0,0,0,14.708499,0,84.555511,117.6504,0,0,0,13.566921,2.503756,0.92365831,0.54139227,0.039860163,0.076341711,0.45860773,0.036481548,372.39725,218.27658,16.070677,30.779177,184.89983,14.708499,0.46666667,0.875,2.7279999,-2.7279999,0.24156891,0.20894428,0.8507008,0.24414687,0.0757339,0.14929919,0.75585312,0.073565297,342.98248,98.434258,30.534121,60.193913,304.74216,29.659792,8,0,1,0.24156891,0.20894428,1,6.0811,0,7.7454643,34.862103,20.926258,0,12.7423,0,105.85911,56.605217,199.95609,10.2759,34.862103,0,0,12.7423,0,162.46432,28.671722,199.95609,26.299999,0.41381684,5.5849624,3.7404041,8.8232746,403.17642,519.77362,13.566921,0,0,0,349.61978,17.212255,13.566921,328.496,1709,31,112,0.12278908,0,0.11036809,0,0.4,0,4,1,4,1,2,5.6331573,0,negative
199,S(O)(=O)(=O)c1cc2c(ccc(S(O)(=O)=O)c2)c(N=Nc2c3c(cccc3)c(S(O)(=O)=O)cc2)c1O,,Source Mulliner,63.455101,0,0,4,6,12,0,20,0,49,10,22,35,20,95.405083,1.9470425,0,0,20,0,0,14,0,2,10,0,3,1.4890444,-2.2743483,-0.80406749,0.72273463,2.4014437,-2.288203,-0.72122645,0.81844944,2.5041044,-1.9618714,-0.58057761,0.94370848,2.7111876,36.052898,5,0.13157895,22,52,1,38,3,5,0.13157895,29,0,25.758783,19.580509,10.773502,12.84457,16.175688,13.654524,6.3034182,8.9158163,0,0,0.95949531,14,0,-0.74974245,-0.47295973,0.1194466,2.6554391,-0.80627429,-0.42255145,0.20431253,2.7985139,-0.42876336,-0.19951579,0.3259615,2.9443169,28.01939,10.285,6.0277009,24.639027,9.0085707,5.2645822,6.341783,12,4,0,2,2.803,-6.8217001,12.330043,1,1,23,0,4,5,2,8.3690004,-8.3690004,3.1318166,-3.1318166,0.10520191,0.1118523,31.135427,107.04427,41.2379,0,18.782692,4.1846013,8.3692026,36.764713,36.764713,18.842079,0,96.049568,30.626642,7.7675405,0.6211338,0.51835269,0.3072513,0.37886623,0.48164731,0.071614921,271.78909,226.81526,134.44376,165.78024,210.7541,31.336496,0.5,1,8.3690004,-8.3690004,0.17839646,0.081730194,0.51943892,0.65906966,0.3072513,0.48056105,0.34093037,0.17330976,227.29056,288.38867,134.44376,210.27879,149.18068,75.835037,7,1,4,0.17839646,0.081730194,0.11428571,2.1570001,94.177483,144.51506,25.749445,0,0,37.978218,0,186.72369,0,10.756924,12.19506,144.51506,127.5035,4.6522017,5.2434282,15.805352,176.43184,0,25.749445,208.06,0.33549348,6.2479277,3.6532245,9.9878559,437.56937,561.26801,18.842079,0,0,0,201.33054,34.538349,176.48335,538.534,3654,64,196,0.1703192,0,0.33462092,0,0.7,1,4,1,4,1,3,6.2049403,0,negative
200,ClC12C(C3CC(C)C(C(=O)COC(=O)C(C)(C)C)C3(CC1O)C)CC(F)C1=CC(C=CC12C)=C,,Source Mulliner,80.563133,0,0,2,3,3,0,0,0,72,1,4,34,28,102.20742,1.4195474,0,0,28,1,1,38,0,0,4,0,0,1.6207014,-2.904474,-0.39871049,0.3503556,2.9838591,-2.9174614,-0.21313131,0.40761355,3.0075107,-2.664645,-0.14408815,0.5747776,3.2266049,46.996864,3,0.081081077,0,75,5,37,4,5,0.13513513,70,0,25.430357,21.915503,18.731686,19.723249,15.569076,12.760414,10.816003,11.851426,9,9,0.74114895,15,0,-0.79797894,-0.3602021,-0.065188415,3.4069188,-0.91034347,-0.27377647,0.0044489522,3.4546862,-0.53786248,-0.14998601,0.10686924,3.6363213,27.046019,8.790843,4.007575,24.722809,8.0130768,3.6457708,5.8266397,4,1,1,1,6.0050001,-6.3597102,13.152864,1,1,21,0,4,4,2,4.0440001,-4.0440001,2.4353361,-2.4353361,0.11003385,0.16013992,119.43081,43.293404,20.418549,8.458519,10.324173,14.708499,0,30.521019,171.55205,29.581947,0,11.908636,27.133842,10.271297,0.85059077,0.56464475,0.099102698,0.14940923,0.43535522,0.05030654,423.25629,280.96878,49.313774,74.346443,216.63396,25.032671,0.46666667,0.875,4.0440001,-4.0440001,0.16295747,0.16815035,0.6493687,0.28169104,0.23243529,0.35063133,0.71830893,0.11819603,323.12762,140.17024,115.66043,174.4751,357.4325,58.814667,8,1,4,0.16295747,0.16815035,0.20588236,5.5822001,25.385227,13.433075,75.539207,20.926258,17.643185,6.37115,0,52.929554,56.605217,286.16565,13.09698,58.724319,40.345341,17.643185,23.186039,0,109.53477,34.359333,271.20554,63.599998,0.34317648,6.2094536,3.5878708,9.8910036,497.60272,665.26306,27.133842,0,0,0,394.98978,25.670774,40.700764,493.05899,3162,75,198,0.088790752,0,0.68012643,1,1,1,4,1,3,1,4,5.7689171,0,negative
201,O1C(C)C(O)C(O)C(O)C1OC1CCC2(C3C(CCC2=C1)C1(O)CCC(C1(CC3)C)C=1C=CC(OC=1)=O)C,,Source Mulliner,87.221306,0,0,3,5,7,0,0,0,80,4,11,38,28,108.0702,1.3508775,0,0,30,0,0,42,0,0,8,0,0,1.138483,-2.9475772,-0.52195108,0.5972513,2.9730551,-2.905231,-0.51716179,0.53512776,3.0310843,-2.6961081,-0.39130703,0.70506698,3.221348,52.620693,3,0.069767445,0,85,4,43,4,3,0.069767445,81,0,27.034805,22.584255,19.162407,19.913485,17.975836,14.352255,11.767291,12.625194,12,12,0.74432176,19,0,-0.80268067,-0.40189719,0.070087373,3.4641635,-0.95184451,-0.35050243,0.0052557029,3.5312872,-0.53750092,-0.21815172,0.16328022,3.689115,28.135208,10.071834,4.3598614,25.76306,9.1999741,3.9756117,6.2373548,8,4,1,1,2.3740001,-4.8920102,13.806783,0,1,32,0,6,5,2,5.698,-5.698,3.4537175,-3.4537175,0.0842629,0.11226472,131.68571,70.968605,14.714787,11.154908,41.296692,14.708499,0,90.566727,64.213699,0,0,0,16.070677,36.077675,0.77993327,0.42105082,0.10610948,0.22006671,0.57894921,0.11395723,383.30444,206.92877,52.14835,108.15354,284.52921,56.005188,0.47368422,0.89999998,5.698,-5.698,0.12390313,0.11934012,0.67790425,0.22755766,0.13553914,0.32209578,0.77244234,0.18655662,333.16144,111.83502,66.611794,158.29654,379.62296,91.684746,10,1,6,0.12390313,0.11934012,0.44736841,2.8899,101.54091,7.7454643,97.731628,0,13.232388,6.37115,0,72.630592,150.94725,99.978043,13.71962,56.861881,101.54091,13.232388,47.240898,0,223.57784,7.7454643,99.978043,125.68,0.325683,6.4262648,3.9191926,10.176345,491.45798,712.94165,18.574432,0,0,0,337.51257,31.920755,72.842117,530.65796,4759,82,224,0.10171096,0,0.53863859,1,0.7,1,4,1,4,1,4,6.3403497,0,negative
202,O(C)C1C(C2C(CC1OC(=O)c1cc(OC)c(OC(OCC)=O)c(OC)c1)CN1C(C2)c2[nH]c3cc(OC)ccc3c2CC1)C(OC)=O,,Source Mulliner,100.6273,0,0,3,4,8,0,15,0,90,1,9,48,32,138.2108,1.5356755,0,0,35,0,0,42,0,2,11,0,0,1.1526209,-2.8980963,-0.526586,0.46113941,2.8961816,-2.9231892,-0.45357516,0.54653859,2.8920252,-2.6560757,-0.31997052,0.60223216,3.1297386,66.756691,9,0.16981132,16,95,3,53,4,13,0.24528302,76,0,34.11179,28.031439,22.593494,24.170479,23.238977,16.092661,9.6553192,11.422583,6,6,0.76878256,23,0,-0.85639793,-0.42887715,-0.054549612,3.2621188,-0.93145084,-0.31854007,0.088646114,3.2942283,-0.52768028,-0.19553646,0.11294375,3.4992039,37.747242,16.773823,7.7282686,31.246056,13.826481,6.3517785,9.0004787,13,1,0,2,4.2852201,-6.1215901,17.417677,0,1,31,0,6,10,4,7.1020002,-7.1059999,4.2634115,-4.2634115,0.09657196,0.08828713,235.22676,145.20882,25.375559,8.6190128,0,29.416998,20.958479,108.33468,0,0,0,16.070677,29.637598,15.159428,0.82453978,0.26687735,0.096004628,0.17546022,0.73312265,0.079455584,522.76483,169.20238,60.867702,111.24318,464.80563,50.375477,0.47826087,0.91666669,7.1020002,-7.1059999,0.1225007,0.11398818,0.51782173,0.21705243,0.1063557,0.4821783,0.7829476,0.3758226,328.3031,137.61298,67.430367,305.7049,496.39502,238.27454,12,0,6,0.1225007,0.11398818,0.66666669,4.7932701,43.99955,28.41856,97.584595,57.805416,46.222504,195.78775,0,92.933022,41.718781,78.161942,17.189619,115.5862,47.123867,30.017918,47.020878,4.7171016,144.82114,83.099663,210.24536,144.08,0.26918626,6.7279205,4.1436334,10.880114,634.008,867.24646,50.715786,0,0,5.6825762,480.92706,60.390503,56.398365,666.724,9010,91,260,0.10086689,0,0.8742404,1,0.8,1,4,1,4,1,4,6.7751074,0,negative
203,O(C(=O)C1C2(C(C=3N=C2C=C2N=C(C=c4[nH]c(=Cc5[nH]c(C=3)c(C)c5C=C)c(C)c4CCC(O)=O)C(CCC(O)=O)=C2C)=CC=C1C(OC)=O)C)C,,Source Mulliner,107.88772,0,0,4,6,8,0,10,0,92,6,14,52,34,142.41345,1.5479723,0,0,40,0,0,40,0,4,8,0,0,1.39473,-2.5780718,-0.51776773,0.44854185,2.696713,-2.6111434,-0.47514689,0.45967078,2.6974885,-2.3381193,-0.34621993,0.61883849,2.953959,55.35228,9,0.15789473,10,97,14,57,3,11,0.19298245,73,0,37.645172,29.892681,24.654337,27.402531,24.72304,16.83013,12.447248,15.76224,2,2,0.75190288,17,0,-0.85793102,-0.44787368,0.016966665,3.1668253,-1.2647066,-0.31636325,0.037754528,3.2139871,-0.50796241,-0.21044222,0.2066628,3.4560006,41.628807,17.239048,8.0970325,30.610033,12.594646,5.8893514,7.4138947,12,4,0,2,5.888,-6.53864,19.341398,0,1,34,0,5,13,4,8.6759996,-8.6789999,4.1715293,-4.1715293,0.069599703,0.084988832,188.18633,90.778992,0,17.238026,20.648346,58.833996,0,154.66418,59.065979,0,0,5.6825762,59.95026,20.816374,0.75449014,0.444141,0.12790897,0.24550988,0.55585903,0.1176009,509.93353,300.17938,86.449211,165.93155,375.6857,79.482346,0.41176471,0.69999999,8.6759996,-8.6789999,0.081373908,0.074893422,0.60259598,0.35321775,0.16050053,0.39740399,0.64678222,0.23690347,407.27359,238.72754,108.4767,268.59149,437.13754,160.11479,10,0,6,0.081373908,0.074893422,0.15384616,4.39291,3.0630529,36.49535,151.0197,50.770454,22.666592,141.463,0,52.929554,127.17796,165.40485,19.6684,117.44864,33.57106,91.815361,36.511589,0,128.40317,107.06809,236.17259,183.5,0.25210848,6.83289,3.7728553,11.183529,675.86505,937.32849,38.498993,0,0,11.365152,452.32672,77.240608,104.13183,704.77997,9300,100,286,0.38622147,0,0.90370893,1,1,1,4,1,4,1,4,7.2899303,0,negative
204,Clc1cc(Nc2ncnc3c2cc(NC(=O)\C=C\CN(C)C)c(O[C@H]2CCOC2)c3)ccc1F,,Source Mulliner,69.552826,0,0,3,4,6,0,16,0,59,2,8,34,23,104.5759,1.772473,0,0,24,1,1,25,0,5,3,0,0,1.3832895,-2.5535116,-0.62484109,0.57350975,2.6676815,-2.6293309,-0.46328926,0.75373459,2.610389,-2.2593145,-0.34658447,0.82256168,2.8867693,39.683174,8,0.21621622,17,62,2,37,5,9,0.24324325,43,0,24.078775,19.602823,14.52458,16.258783,16.38505,11.140984,5.9894876,7.8240647,1,0,0.7910828,16,0,-0.85940796,-0.40932828,0.048577026,2.6681542,-0.99789029,-0.31823134,0.18052244,2.7730191,-0.52198803,-0.19699024,0.21735117,2.9581447,27.046019,12.991926,7.75,21.066954,10.038441,5.9542623,6.2199812,8,2,1,0,3.372,-6.2447,12.912218,0,1,23,1,4,9,1,6.23,-6.2309999,2.7971079,-2.7971079,0.088999987,0.13482113,77.009178,103.911,62.791252,8.6190128,12.949531,0,0,116.45321,41.836849,0,0,23.410679,13.566921,5.1444035,0.8817426,0.43035322,0.090450339,0.11825741,0.56964678,0.02780707,410.62051,200.41206,42.122002,55.071533,265.27997,12.949531,0.5,1,6.23,-6.2309999,0.098876402,0.12999518,0.55708909,0.33818117,0.0911939,0.44291091,0.6618188,0.35171703,259.43195,157.48828,42.468269,206.26009,308.20377,163.79181,8,0,4,0.098876402,0.12999518,1,4.3899002,10.999887,77.975655,50.451771,60.292095,0,65.794373,3.5006065,145.00493,18.868406,67.193604,13.04064,34.862103,62.655373,9.1210184,15.212684,48.580017,159.15622,65.55088,104.94302,88.610001,0.34317648,6.2094536,3.7585776,9.9021301,465.69205,614.28082,29.939585,0,0,11.365152,352.93875,48.930611,41.304737,485.94699,3655,50,176,0.71774924,1,0.86234868,1,1,1,4,1,4,1,5,7.5800977,1,positive
205,ClC(Cl)(Cl)C,1 1 1-trichloroethane,Source Liew,12.060379,1,1,0,0,0,0,0,0,8,0,0,5,4,12.490225,1.5612781,0,0,2,3,0,3,0,0,0,0,0,3.0237157,-2.2615955,-0.083667807,0.027019098,2.349838,-2.1975844,0.123,0.68949997,2.4594545,-2.0261478,0.1057,0.58530003,2.6119704,4.5396209,0,0,0,7,0,4,3,0,0,7,0,4.5,4.9016805,1.5,1.5,2,2.2008402,0.5,0.5,0,0,1.205951,2,0,-0.68865079,-0.24366781,-0.1329809,1.5594025,-0.70352173,-0.037,0.52950001,1.7862462,-0.48583317,-0.054299999,0.4253,1.8593676,5,1,0,11.466395,2.8443074,0,6.5227904,0,0,1,0,2.13908,-2.32551,2.4710488,1,1,0,1,0,0,0,0.87,-0.87,0.26898,-0.26898,0.69864935,0.31105584,12.796158,0,0,0,0,0,0,18.747677,88.745842,0,0,0,0,0,1,0.89362216,0,0,0.10637785,0,120.28967,107.49352,0,0,12.796158,0,0.5,1,0.87,-0.87,1,0.33333334,0.26223227,0.7377677,0.7377677,0.7377677,0.26223227,0,31.543835,88.745842,88.745842,88.745842,31.543835,0,1,1,0,1,0.33333334,1,2.3764999,0,0,0,0,0,0,0,0,0,150.77194,2.5964,0,0,0,0,0,0,0,150.77194,0,0.90438145,3,0.9709506,4.25,120.28967,110.62224,0,0,0,0,118.15429,0,0,133.405,16,0,20,0.47763696,0,0.00098303193,0,0,0,0,0,0,0,0,0.47861999,1,positive
206,ClC(Cl)CCl,1 1 2-trichloroethane,Source Mulliner_Liew,12.060379,1,1,0,0,0,0,0,0,8,0,0,5,4,12.490225,1.5612781,0,0,2,3,0,3,0,0,0,0,0,2.5395389,-2.2599328,-0.091023639,0.033344705,2.3497789,-2.3181896,0.18121612,0.62194836,2.3637927,-2.0123472,0.15844823,0.53176188,2.613167,4.5396209,1,0.25,0,7,0,4,3,1,0.25,7,0,4.2844572,4.6861372,1.2844571,1.2844571,2.2700555,2.5193393,0.40824831,0.40824831,0,0,1.205951,3,0,-0.67924857,-0.2505483,-0.12606531,1.5590359,-0.83709568,0.0072030919,0.44970822,1.7204721,-0.46117401,-0.0040652822,0.37086773,1.8592366,5,2.25,4,11.466395,6.3996916,15.218684,14.676278,0,0,1,0,1.94636,-1.76711,2.5274017,1,1,0,1,0,1,0,0.87,-0.87,0.32936075,-0.32936075,0.36768189,0.37245676,8.5307722,15.277906,3.2773626,0,0,0,0,0,0,88.745842,0,0,0,0,1,0.76616073,0,0,0.23383926,0,115.83188,88.745842,0,0,27.08604,0,0.33333334,0.5,0.87,-0.87,0.66666669,0.33333334,0.11047181,0.76616073,0.76616073,0.88952821,0.23383926,0.12336744,12.796158,88.745842,88.745842,103.03572,27.08604,14.289883,2,1,0,0.66666669,0.33333334,1,2.0288999,0,0,5.0408592,19.183437,0,0,0,0,0,117.44593,2.6214001,0,0,0,5.0408592,0,0,19.183437,117.44593,0,0.90438145,3,1.5219281,4.1971598,115.83188,110.62224,0,0,0,0,106.86554,6.8309531,0,133.405,18,2,16,0.42266956,0,0.0015016028,0,0,0,0,0,0,0,0,0.42417115,1,positive
207,N(N)(C)C,1 1-dimethylhydrazine,Source Mulliner_Liew,11.054344,1,1,0,0,2,0,0,0,12,1,3,4,2,15.01955,1.2516291,0,0,2,0,0,8,0,2,0,0,0,2.3237901,-2.4833477,0.0026445799,0.072637521,2.3247049,-2.7052963,0.059325375,0.1534,2.2037613,-2.1903093,0.10255667,0.11701697,2.6003661,8.745656,0,0,0,11,0,3,4,0,0,11,0,3.5773504,3.0245638,2,2,1.7320508,1.152626,0,0,0,0,0.635867,2,0,-0.88023812,-0.1850699,-0.087362483,1.7283111,-1.3747665,-0.14201166,-0.0066,1.6459886,-0.5128426,-0.07270588,-0.054299999,1.9591472,4,1.3333334,0,4,1.3333334,0,1.3333334,2,2,1,0,-1.33,0.66259003,1.6914413,1,1,0,1,0,0,0,1.26,-1.26,0.52000457,-0.52000457,0.2634725,0.51600099,72.069695,0,17.238026,0,0,0,0,0,0,0,0,0,10.389583,0,0.89578873,0.10421127,0.10421127,0.10421127,0.89578873,0,89.307724,10.389583,10.389583,10.389583,89.307724,0,0.5,1,1.26,-1.26,0.2857143,0.5714286,0.25670019,0.10421127,0.10421127,0.74329984,0.89578873,0.63908857,25.592316,10.389583,10.389583,74.104988,89.307724,63.715405,1,1,0,0.2857143,0.5714286,1,-0.5783,32.774666,3.0017917,0,0,0,65.794373,0,0,0,0,1.7874399,0,3.0017917,0,0,32.774666,0,0,65.794373,29.26,0.95443398,2.5849626,1,3.5032582,99.697304,94.516624,0,0,0,0,67.79892,0,21.480953,60.099998,9,0,12,0.3685225,0,0.0006824474,0,0,0,0,0,0,0,0,0.36920494,1,positive
208,ClC\C=C\Cl,1 3-dichloropropene,Source Mulliner_Liew,12.307172,1,1,0,0,0,0,0,0,9,0,0,5,5,13.774438,1.530493,0,0,3,2,0,4,0,0,0,0,0,2.2878823,-2.1593318,-0.29199407,0.28731745,2.1656339,-2.1210375,-0.11447354,0.64224303,2.2566731,-1.8794367,-0.11079416,0.61589813,2.4595056,5.2128282,1,0.25,0,8,1,4,3,1,0.25,7,0,4.1213202,4.1295943,1.8618073,2.1213202,2.4142137,2.198019,0.74158162,1,0,0,0.98036307,4,0,-0.71909434,-0.28890002,-0.034307513,1.540568,-0.75344563,-0.11097624,0.31173798,1.7239364,-0.44022304,-0.10360896,0.29504895,1.8497583,5,4,4,7.6436286,6.8925638,8.1776352,10.536839,0,0,1,0,1.622,-1.39367,2.5501103,1,1,1,1,0,1,0,0.72799999,-0.72799999,0.27163616,-0.27163616,0.27351192,0.4453432,34.109402,8.5307722,0,0,0,0,0,0,41.836849,29.581947,0,0,0,0,1,0.62615675,0,0,0.37384322,0,114.05898,71.4188,0,0,42.640175,0,0.5,1,0.72799999,-0.72799999,0.58791208,0.39835164,0.53664869,0.75386363,0.36680016,0.46335128,0.2461364,0.096551105,61.209602,85.984909,41.836849,52.849369,28.074064,11.01252,2,1,0,0.58791208,0.39835164,1,1.9777,0,0,0,19.183437,0,0,0,35.601398,0,78.297287,2.5713,0,0,0,0,0,35.601398,19.183437,78.297287,0,0.90438145,3,1.8464394,4.1464396,114.05898,113.19378,0,0,0,0,111.21179,0,0,110.971,20,2,14,0.4212907,0,0.0017213476,0,0,0,0,0,0,0,0,0.42301205,1,positive
209,O=C1N(C)C(=O)CC1c1ccccc1,1-13c-caprylic acid,Source Mulliner,29.398724,1,1,0,0,2,0,6,0,25,0,2,14,9,37.988911,1.5195564,0,0,11,0,0,11,0,1,2,0,0,1.9835254,-2.3748217,-0.64927071,0.58823097,2.6371474,-2.4677138,-0.53807992,0.67622131,2.6004715,-2.1405458,-0.42026728,0.74012703,2.8867619,15.921277,1,0.06666667,6,26,2,15,2,1,0.06666667,18,0,10.129392,7.9349184,6.6712084,7.5520415,6.6983771,4.5525112,3.2498355,4.2996597,1,1,0.73515338,7,0,-0.79691291,-0.42664725,0.060299113,2.400099,-0.97845197,-0.33464488,0.13777721,2.4283173,-0.49020392,-0.21605732,0.1863848,2.6612191,10.515555,4.2448978,2.0204082,7.2543383,2.8353031,1.3162801,1.4691606,3,0,1,0,0.93400002,-1.77912,5.3719587,0,1,11,1,2,1,0,2.4530001,-2.454,1.1652169,-1.1652169,0.20381048,0.24500835,57.532318,21.326929,0,0,25.899061,0,0,2.2085397,61.274521,0,0,0,27.133842,0,0.72855866,0.46380961,0.13888067,0.27144131,0.53619039,0.13256064,142.3423,90.616898,27.133842,53.032902,104.75831,25.899061,0.42857143,0.75,2.4530001,-2.454,0.23196086,0.23227383,0.60961479,0.46380961,0.13888067,0.39038521,0.53619039,0.25150454,119.10362,90.616898,27.133842,76.271591,104.75831,49.137753,4,0,2,0.23196086,0.23227383,1,1.1589,0,13.641881,47.724434,0,3.185575,32.897186,4.4107962,88.215919,18.868406,0,5.1577001,47.724434,3.1243138,0,7.5963712,0,107.08433,10.517568,32.897186,37.380001,0.61744827,4.9068904,2.603898,7.3192687,195.37521,257.38031,27.133842,0,0,0,133.16751,25.899061,27.133842,189.21399,289,20,72,0.11039697,0,0.043102007,0,0,0,0,0,0,0,0,0.15349898,0,negative
210,O=C1CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C,19-norandrostenedione,Source Mulliner,49.287033,0,0,1,1,2,0,0,0,44,0,2,20,16,53.117241,1.2072101,0,0,18,0,0,24,0,0,2,0,0,1.5674263,-2.9195096,-0.52669269,0.44178838,2.9299762,-2.8384552,-0.45454371,0.47586828,3.0048053,-2.6659415,-0.32937476,0.6024859,3.184521,28.152967,0,0,0,47,3,23,2,0,0,44,0,13.905413,12.360102,11.543606,11.905413,9.5931721,8.3601551,7.9519072,8.4384718,5,5,0.6904763,10,0,-0.78998798,-0.39781061,0.010392845,3.1455667,-0.83789754,-0.30308846,0.048407465,3.2280979,-0.53711152,-0.22518007,0.14528745,3.3753014,13.648394,4.75,1.9608401,11.905862,4.1120076,1.6880038,2.4478498,2,0,1,0,2.135,-3.84304,7.8475795,0,1,20,1,4,0,0,1.552,-1.552,1.0783765,-1.0783765,0.14473696,0.27524725,115.50651,4.2653861,8.458519,8.458519,0,0,0,64.462784,20.956217,0,0,0,27.133842,0,0.89113444,0.45158097,0.10886554,0.10886554,0.548419,0,222.10793,112.55284,27.133842,27.133842,136.68893,0,0.5,1,1.552,-1.552,0.31894329,0.36726806,0.81439942,0.16689532,0.11772658,0.18560059,0.83310467,0.067874014,202.98235,41.597286,29.342381,46.259418,207.64449,16.917038,5,1,4,0.31894329,0.36726806,1,3.6973,0,11.375222,47.724434,0,17.643185,3.185575,0,17.643185,150.94725,33.326015,7.71,47.724434,0,17.643185,3.185575,0,168.59042,11.375222,33.326015,34.139999,0.51481563,5.523562,2.957881,8.3559732,249.24178,394.49289,27.133842,0,0,0,182.7276,16.917038,27.133842,272.388,724,39,118,0.26602897,0,0.069571406,0,0,0,0,0,0,0,0,0.33560038,0,negative
211,Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],2 4-dinitrophenol,Source Liew,19.437172,1,1,0,0,1,0,6,0,17,1,2,13,8,32.367455,1.9039679,0,0,6,0,0,4,0,2,5,0,0,2.5624354,-2.1022849,-0.59006065,0.6782434,2.2992206,-2.0348594,-0.50420791,0.68712831,2.4202695,-1.8986069,-0.41552839,0.83646965,2.4884942,6.8848281,2,0.15384616,6,17,2,13,1,2,0.15384616,9,0,10.008072,6.2066846,3.2320509,3.8533711,6.0197444,3.1391511,1.7380339,2.4663265,0,0,0.99411845,6,0,-0.73729002,-0.42974278,0.1318897,2.1118491,-0.81299841,-0.24703147,0.1257048,2.22609,-0.49524021,-0.19770668,0.27520615,2.3150966,11.076923,4.4814816,2.7210884,7.5857816,2.960686,1.7430818,1.7276244,7,1,1,0,1.503,-2.60339,3.8763177,1,1,6,1,1,2,0,3.062,-3.062,1.4062452,-1.4062452,0.21823604,0.25191507,12.254904,33.107128,0,8.458519,10.324173,6.6995511,6.6995511,12.254904,0,0,0,0,67.862099,7.7675405,0.39942035,0.53125435,0.45717454,0.60057962,0.46874565,0.14340512,66.075455,87.884537,75.629639,99.352913,77.543831,23.723274,0.5,1,3.062,-3.062,0.29621163,0.17374265,0.43171853,0.67941397,0.45717454,0.56828147,0.320586,0.11110695,71.418495,112.39435,75.629639,94.00988,53.034019,18.380241,3,1,1,0.29621163,0.17374265,1,1.2086,25.385227,14.171232,0,101.87002,0,0,0,52.929554,0,10.756924,4.1415601,14.171232,25.385227,101.87002,5.2434282,5.513495,52.929554,0,0,111.87,0.6193822,4.7004399,2.4961061,7.1105013,165.42838,185.19624,0,0,0,0,77.339172,67.862099,13.566921,184.10699,240,18,62,0.18345936,0,0.0048863362,0,0,0,0,0,0,0,0,0.18834569,1,positive
212,FC(F)(CCC)C,2 2-difluoropentane,Source Mulliner,16.58193,1,1,0,0,0,0,0,0,17,0,0,7,7,22.657948,1.3328204,0,0,5,0,2,10,0,0,0,0,0,3.15449,-2.5642111,-0.12965634,0.031045308,2.616344,-2.5002601,0.123,0.32113335,2.683562,-2.3661604,0.1057,0.1091,2.8028028,13.33807,2,0.33333334,0,16,0,6,6,2,0.33333334,16,0,5.9142137,4.6701427,3.9142137,3.9142137,3.0606601,2.4386246,2.0606601,2.0606601,0,0,0.75973928,4,0,-0.77518016,-0.28965634,-0.12895469,2.1071658,-0.75690746,-0.037,0.16113333,2.2105377,-0.52801746,-0.054299999,-0.050900001,2.2823169,7,2.34375,6,6.6151028,2.1909347,5.5414205,2.0704653,0,0,1,0,3.0459199,-1.66529,2.5884502,0,1,0,1,0,2,0,0.68000001,-0.68000001,0.52874154,-0.52874154,0.46564329,0.38955593,51.355175,0,0,0,2.2331963,0,0,18.747677,27.44899,0,0,23.817272,0,0,0.78923965,0.56644523,0.19269277,0.21076035,0.43355477,0.018067593,97.551842,70.013939,23.817272,26.050467,53.588371,2.2331963,0.5,1,0.68000001,-0.68000001,1,0.5,0.78923965,0.19269277,0.19269277,0.21076035,0.80730724,0.018067593,97.551842,23.817272,23.817272,26.050467,99.785034,2.2331963,2,0,0,1,0.5,1,2.4417,0,1.824073,0,0,0,0,0,0,37.736813,96.572258,2.5529001,0,29.920227,1.824073,0,0,37.736813,0,66.652031,0,0.80309099,3.5849626,1.9035239,5.2405281,123.60231,142.32646,0,0,0,0,116.48435,0,0,108.131,46,4,28,0.49403614,0,0.0024181923,0,0,0,0,0,0,0,0,0.49645433,0,negative
213,Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl,2 3 7 8-tetrachlorodibenzo-p-dioxin,Source Mulliner,34.111172,0,0,2,2,0,0,12,0,22,0,0,18,16,37.087944,1.6858157,0,0,12,4,0,4,0,0,2,0,0,1.7003146,-2.2712116,-0.72150797,0.72383863,2.281014,-2.061161,-0.53618753,1.0654747,2.5524006,-1.9536052,-0.47388688,1.0261848,2.5952201,9.8848276,0,0,12,24,0,20,1,0,0,12,0,12.861443,11.661471,6.309401,7.4472294,8.5417137,6.3936844,3.309401,4.5993195,0,0,1.0218339,9,0,-0.74142575,-0.44149032,-0.0069784028,2.2479746,-0.73067462,-0.24334212,0.51951015,2.5240884,-0.39432585,-0.17514725,0.48887259,2.5661616,13.005,4.8355556,2.4000001,13.607674,5.0736051,2.5232749,3.8355536,2,0,1,1,4.8699999,-7.0654402,7.1562696,1,1,16,1,3,0,1,1.636,-1.638,0.97121388,-0.97121388,0.11841641,0.31302989,0,35.14053,33.834076,0,0,0,0,49.019615,118.32779,0,0,0,0,5.0075121,0.97925031,0.71418911,0.020749688,0.020749688,0.28581089,0,236.32201,172.35492,5.0075121,5.0075121,68.974609,0,0.44444445,0.80000001,1.636,-1.638,0.10819071,0.10805861,1,0.71418911,0,0,0.28581089,0,241.32953,172.35492,0,0,68.974609,0,5,0,3,0.10819071,0.10805861,1,6.1982002,21.999775,0,0,0,0,0,14.002426,70.572739,0,177.56828,7.3072,0,21.999775,0,34.976139,0,70.572739,0,156.59457,18.459999,0.53921634,5.321928,2.9147503,8.0433617,241.32953,315.09427,0,0,0,0,233.47482,5.0075121,0,321.974,571,31,100,0.32707167,0,0.0019323297,0,0.8,1,0,0,0,0,1,1.129004,0,negative
214,O(CCO)CC,2-ethoxyethanol,Source Liew,15.31193,1,1,0,0,2,0,0,0,16,1,3,6,4,20.78072,1.298795,0,0,4,0,0,10,0,0,2,0,0,2.3390923,-2.4905193,-0.15682538,0.058250539,2.4488883,-2.5616145,0.026862994,0.123,2.4094481,-2.2546859,0.1057,0.10710008,2.6695879,12.84807,3,0.60000002,0,15,0,5,7,3,0.60000002,15,0,4.8284273,3.9767823,3.1213202,3.1213202,2.9142137,2.1006849,1.2071068,1.2071068,0,0,0.6890251,5,0,-0.81296504,-0.318643,-0.10174946,1.9216998,-0.90882707,-0.19434689,-0.037,1.901756,-0.51991433,-0.10021751,-0.054299999,2.1180699,6,5,5.3333335,6,5,5.3333335,5,2,1,1,0,-0.145,0.14215,2.4428031,0,1,0,1,0,3,0,1.24,-1.24,0.81209219,-0.81209219,0.2579681,0.48362139,27.747452,55.494904,0,0,10.324173,0,0,18.747677,0,0,0,0,0,10.271297,0.83199096,0.23672436,0.083788835,0.16800901,0.76327562,0.084220178,101.99003,29.018974,10.271297,20.595469,93.566528,10.324173,0.40000001,0.66666669,1.24,-1.24,0.32258064,0.54838711,0.46609226,0.083788835,0.083788835,0.53390777,0.91621119,0.4501189,57.13615,10.271297,10.271297,65.449348,112.3142,55.178051,3,0,0,0.32258064,0.54838711,1,0.0152,25.385227,0,10.999887,62.778774,0,0,0,0,0,33.326015,2.3578801,10.999887,25.385227,0,0,0,0,62.778774,33.326015,29.459999,0.85240519,3.321928,2.1492555,4.7043028,122.5855,130.79639,2.503756,0,0,0,95.58387,0,16.070677,90.122002,35,3,18,0.29670388,0,0.0025167677,0,0,0,0,0,0,0,0,0.29922065,1,positive
215,Oc1cc2c(cc1)cccc2,2-naphthol,Source Mulliner_Liew,23.736343,1,1,0,0,1,0,10,0,19,1,2,11,10,23.491343,1.2363864,0,0,10,0,0,8,0,0,1,0,0,1.97184,-2.2141881,-0.7180959,0.766451,2.1644719,-1.9955276,-0.6091466,0.83100832,2.4019568,-1.8652775,-0.55781209,0.93179619,2.5220423,8.745656,0,0,11,20,0,12,1,0,0,9,0,7.6817985,5.9886656,5.5414519,6.6817985,5.3601732,3.538991,3.3153841,4.7828231,0,0,0.68847436,6,0,-0.76526195,-0.42478648,0.11014568,2.1508515,-0.76166147,-0.29015294,0.16694099,2.3678677,-0.42996144,-0.23153542,0.23609814,2.4847724,7.6388888,3.1640625,1.6,5.0985627,2.0149336,0.97635752,0.9339332,1,1,1,0,2.8570001,-2.90081,4.5059628,0,1,11,1,2,0,0,1.582,-1.582,0.73047239,-0.73047239,0.2974973,0.49257654,0,38.316223,0,0,10.324173,0,0,28.926888,61.274521,0,0,0,0,7.7675405,0.87659919,0.66823125,0.052981209,0.12340082,0.33176872,0.07041961,128.51762,97.968948,7.7675405,18.091713,48.640392,10.324173,0.5,1,1.582,-1.582,0.28445005,0.33628318,0.87659919,0.63810307,0.052981209,0.12340082,0.36189696,0.07041961,128.51762,93.551865,7.7675405,18.091713,53.057472,10.324173,3,0,2,0.28445005,0.33628318,1,2.5453999,25.385227,0,0,0,0,0,0,128.64822,0,5.2434282,4.5612798,0,25.385227,0,5.2434282,5.1459289,123.50229,0,0,20.23,0.71860999,4.5849624,2.2845867,6.6107807,146.60934,209.40939,0,0,0,0,123.53506,0,13.566921,144.17299,144,14,56,0.34939176,0,0.0087950826,0,0,0,0,0,0,0,0,0.35818684,1,positive
216,O=[N+]([O-])C(C)C,2-nitropropane,Source Mulliner_Liew_Chen,12.651551,1,1,0,0,0,0,0,0,13,0,0,6,4,21.699345,1.6691804,0,0,3,0,0,7,0,1,2,0,0,3.077395,-2.4218497,-0.264079,0.029538207,2.5649292,-2.5197327,0.033500001,0.123,2.4980516,-2.2841957,0.1057,0.33669999,2.6985388,8.9084492,1,0.2,0,12,1,5,4,1,0.2,11,0,5.1547008,3.8410604,2.5773504,2.5773504,2.6427345,1.7780478,1.1547005,1.1547005,0,0,0.80202979,3,0,-0.70270842,-0.31948984,-0.1304618,1.9486738,-0.90719795,-0.1265,-0.037,1.9239163,-0.54588771,-0.054299999,0.1767,2.092428,6,2.2222223,3,4.9164119,1.733986,2.2270186,1.4208316,3,0,1,0,0.99000001,-1.00567,2.1579251,1,1,0,1,0,1,0,1.04,-1.04,0.52815801,-0.52815801,0.39654315,0.5,67.115707,0,4.2653861,0,3.1459606,0,0,0,0,0,0,0,33.931049,0,0.65814441,0.31284937,0.31284937,0.34185559,0.68715066,0.02900623,71.381088,33.931049,33.931049,37.077007,74.527054,3.1459606,0.33333334,0.5,1.04,-1.04,0.76923078,0.5,0.6210053,0.31284937,0.31284937,0.37899467,0.68715066,0.066145308,67.353058,33.931049,33.931049,41.105042,74.527054,7.1739945,2,1,0,0.76923078,0.5,0,0.67150003,0,7.0856161,3.9819686,50.935009,0,0,0,0,0,66.652031,2.2130401,7.0856161,0,50.935009,3.9819686,0,0,0,66.652031,45.82,0.85240519,3.321928,1.5655962,4.7883415,108.4581,111.08565,0,0,0,0,69.544487,33.931049,0,89.094002,29,4,22,0.26094598,0,0.0016033483,0,0,0,0,0,0,0,0,0.26254931,1,positive
217,Clc1cc(N2C(=O)CCC2=O)ccc1Cl,3 4-dichlorophenyl succinimide,Source Mulliner,29.331551,1,1,0,0,2,0,6,0,22,0,2,15,10,41.236729,1.8743968,0,0,10,2,0,7,0,1,2,0,0,2.0022986,-2.2732341,-0.66165251,0.53444695,2.5878696,-2.3309395,-0.46943757,0.82781398,2.5540669,-2.0874264,-0.42652506,0.87239915,2.8479927,12.388449,1,0.0625,6,23,2,16,2,1,0.0625,15,0,10.999636,9.1777611,5.6462646,6.4222851,7.0922241,5.158103,2.9451406,3.7828231,0,0,0.92152172,7,0,-0.76734996,-0.44594455,0.066878624,2.2853553,-1.0113126,-0.3539556,0.22080369,2.3705325,-0.49990422,-0.17348003,0.28480488,2.5782621,11.484375,4.47259,2.24,10.016026,3.8598382,1.916518,2.5773494,3,0,1,0,2.1619999,-3.2495501,5.8602762,0,1,11,1,2,1,0,2.181,-2.181,1.0535678,-1.0535678,0.22284213,0.2583909,34.464172,28.535202,0,0,25.899061,0,0,36.764713,59.163895,0,0,0,27.133842,0,0.74979866,0.58059037,0.12801345,0.25020137,0.41940963,0.12218793,158.92798,123.06245,27.133842,53.032902,88.898438,25.899061,0.42857143,0.75,2.181,-2.181,0.2608895,0.26134801,0.74979866,0.58059037,0.12801345,0.25020137,0.41940963,0.12218793,158.92798,123.06245,27.133842,53.032902,88.898438,25.899061,4,0,2,0.2608895,0.26134801,1,2.6468,3.1243138,10.517568,47.724434,0,0,0,7.0012131,52.929554,37.736813,81.054039,5.8189001,47.724434,0,3.1243138,7.0012131,2.7567475,90.666367,10.517568,78.297287,37.380001,0.59002918,5,2.6669953,7.5237694,211.96088,264.86298,27.133842,0,0,0,153.9454,25.899061,27.133842,244.077,349,22,78,0.065783158,0,0.019445062,0,0,0,0,0,0,0,0,0.08522822,0,negative
218,Clc1cc(N2C(=O)CCC2=O)cc(Cl)c1,3 5-dichlorophenyl succinimide,Source Mulliner,29.331551,1,1,0,0,2,0,6,0,22,0,2,15,10,41.236729,1.8743968,0,0,10,2,0,7,0,1,2,0,0,2.0387883,-2.2732341,-0.67653888,0.55314559,2.5880313,-2.330471,-0.34434953,0.92747086,2.5544546,-2.0874264,-0.32925081,0.92561519,2.8481383,12.388449,1,0.0625,6,23,2,16,2,1,0.0625,15,0,10.999636,9.1777611,5.6462646,6.4222851,7.0753875,5.1521196,2.9391575,3.7659864,0,0,0.92152172,6,0,-0.76649618,-0.44586906,0.036846124,2.2857687,-1.0113006,-0.35470304,0.25353077,2.3722334,-0.49990422,-0.17084946,0.40666747,2.5794637,11.484375,4.47259,2.3971462,10.016026,3.8598382,2.0509706,2.5773494,3,0,1,0,2.2379999,-3.2495501,5.8565383,0,1,11,1,2,1,0,2.181,-2.181,1.0256301,-1.0256301,0.22891276,0.26542935,43.503662,19.495708,0,0,25.899061,0,0,36.764713,59.163895,0,0,0,27.133842,0,0.74979866,0.58059037,0.12801345,0.25020137,0.41940963,0.12218793,158.92798,123.06245,27.133842,53.032902,88.898438,25.899061,0.5,1,2.181,-2.181,0.2608895,0.26134801,0.74979866,0.58059037,0.12801345,0.25020137,0.41940963,0.12218793,158.92798,123.06245,27.133842,53.032902,88.898438,25.899061,3,0,2,0.2608895,0.26134801,1,2.6468,3.1243138,10.517568,47.724434,0,0,0,7.0012131,52.929554,37.736813,81.054039,5.8189001,47.724434,0,3.1243138,7.0012131,2.7567475,90.666367,10.517568,78.297287,37.380001,0.59002918,5,2.5493529,7.5372109,211.96088,264.86298,27.133842,0,0,0,153.9454,25.899061,27.133842,244.077,343,21,78,0.12274599,0,0.012249899,0,0,0,0,0,0,0,0,0.13499589,1,positive
219,Clc1cc(N)cc(Cl)c1O,4-aminophenol  4-amino-2  6-dichlorophenol,Source Mulliner,20.155966,1,1,0,0,1,0,6,0,15,2,3,10,8,29.483944,1.9655962,0,0,6,2,0,5,0,1,1,0,0,2.5427721,-2.2032828,-0.74319661,0.74358034,2.1731102,-2.3209033,-0.4552688,1.0172721,2.4222574,-1.8570347,-0.41514689,1.0683144,2.5147641,5.6460352,0,0,6,15,0,10,2,0,0,9,0,7.7236147,6.447051,3.1547005,3.7236147,4.6090608,3.3008759,1.6547005,2.2996597,0,0,0.96761858,5,0,-0.8113535,-0.44232321,0.10594898,1.9503618,-1.3342224,-0.16520363,0.41739887,2.1950374,-0.42614248,-0.12937978,0.44331008,2.2800415,8.1000004,2.9387755,1.75,8.0006151,2.8983855,1.7238444,2.3188865,2,3,1,0,2.1800001,-2.2123899,4.1186819,1,1,6,1,1,0,0,2.086,-2.086,0.86708516,-0.86708516,0.25076064,0.41172752,6.6995511,17.570265,25.696545,0,10.324173,0,0,24.509808,59.163895,0,0,0,0,14.418659,0.84377837,0.61933684,0.091036722,0.15622161,0.38066316,0.065184899,133.64006,98.092361,14.418659,24.742832,60.290535,10.324173,0.40000001,0.66666669,2.086,-2.086,0.21572387,0.43144774,0.73494071,0.61933684,0.091036722,0.26505929,0.38066316,0.17402257,116.40204,98.092361,14.418659,41.980858,60.290535,27.562199,3,0,1,0.21572387,0.43144774,1,2.2811999,58.282413,0,0,0,0,0,7.0012131,35.286369,0,86.297462,4.2539201,0,25.385227,0,12.244641,2.7567475,68.183556,0,78.297287,46.25,0.72192812,4.321928,2.0634208,6.3502398,158.38289,183.97539,0,0,0,17.742489,114.97845,0,31.30941,178.01799,110,13,48,0.20830421,0,0.0011808875,0,0,0,0,0,0,0,0,0.2094851,0,negative
220,O1c2c(C=CC1=O)c(OC)c1c(occ1)c2,5-methoxypsoralen,Source Mulliner,29.662344,1,1,0,0,2,0,9,0,24,0,2,16,9,35.01955,1.4591479,0,0,12,0,0,8,0,0,4,0,0,1.8039305,-2.2715614,-0.58457839,0.6673544,2.3053904,-2.2551854,-0.49340084,0.78530514,2.4862032,-1.9757296,-0.40112773,0.87727535,2.6189911,15.451656,1,0.055555556,10,26,2,18,2,1,0.055555556,14,0,11.120955,8.5197449,6.8867512,7.9996357,7.7920251,4.7746134,3.1100423,4.3745747,0,0,0.80365056,7,0,-0.83936304,-0.45605302,0.08278133,2.3273149,-0.91161627,-0.35436717,0.17827789,2.5019393,-0.48353234,-0.20750889,0.2363527,2.6293964,11.111111,4.3491125,1.8612126,7.9804444,3.0479052,1.2803974,1.5202274,4,0,1,0,2.434,-4.2667098,5.676712,0,1,15,1,3,1,0,2.0680001,-2.069,1.3999151,-1.3999151,0.20828526,0.33055612,51.716003,67.488167,12.723906,0,0,14.708499,0,24.509808,0,0,0,0,16.070677,5.0075121,0.81382877,0.23716009,0.10965398,0.18617125,0.76283991,0.076517269,156.43788,45.587997,21.07819,35.78669,146.63658,14.708499,0.42857143,0.75,2.0680001,-2.069,0.34139264,0.27549541,0.68378472,0.46093321,0.10965398,0.31621528,0.53906679,0.2065613,131.44023,88.602692,21.07819,60.784348,103.62188,39.706158,4,0,3,0.34139264,0.27549541,1,2.3736,21.999775,7.7454643,23.862217,0,3.185575,44.891212,0,80.245155,17.643185,10.486856,5.7435002,33.369564,21.999775,0,13.672431,7.4091749,72.835983,25.388649,35.383869,48.669998,0.58587331,5.1699252,2.6045711,7.7310967,192.22456,269.01245,16.070677,0,0,0,120.22652,50.233006,16.070677,216.192,389,26,88,0.24321444,0,0.074535169,0,0,0,0,0,0,0,0,0.31774962,1,positive
221,OC(C#N)(C)C,Acetone cyanohydrin,Source Mulliner_Liew,13.609551,1,1,0,0,2,0,0,0,13,1,3,6,3,20.454231,1.5734024,0,0,4,0,0,7,0,1,1,0,0,3.2387245,-2.4653575,-0.034666993,0.026740659,2.5068781,-2.5097046,-0.061878186,0.123,2.4895141,-2.258395,0.1057,0.17656773,2.7086613,8.3124495,0,0,0,12,0,5,4,1,0.2,11,1,5.2071066,3.8944273,3,3.2071068,2.5606601,1.6972136,1.25,1.3535534,0,0,0.70256615,3,0,-0.76669133,-0.1835673,-0.13325934,1.9040456,-0.87916559,-0.28985411,-0.037,1.9060354,-0.5192374,-0.054299999,-0.028928472,2.0977714,6,1.6326531,5.3333335,4.5110321,1.1429511,3.469312,0.85931498,2,1,1,0,-0.046999998,-0.41979,2.3559921,0,1,0,1,0,1,0,1.237,-1.237,0.61450636,-0.61450636,0.34408385,0.61029464,25.592316,20.299505,0,0,10.324173,0,0,37.495354,0,0,17.742489,0,0,7.7675405,0.8482511,0.52847385,0.065152243,0.1517489,0.47152612,0.086596653,101.12967,63.005386,7.7675405,18.091713,56.215996,10.324173,0.33333334,0.5,1.237,-1.237,0.38803557,0.54971707,0.52916408,0.21397194,0.21397194,0.47083592,0.78602809,0.25686398,63.087669,25.510031,25.510031,56.133709,93.711349,30.623678,2,0,0,0.38803557,0.54971707,1,0.280884,25.385227,0,0,47.661102,0,0,0,0,0,66.652031,2.1910801,0,56.444584,0,16.601746,0,0,0,66.652031,44.02,0.85240519,3.321928,1.5058231,4.7979026,119.22138,121.13593,17.742489,0,0,0,58.816898,20.299505,31.30941,85.105995,28,3,24,0.52614534,1,0.0018524313,0,0,0,0,0,0,0,1,0.52799779,1,positive
222,S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)CCO)cc(cc2)C(=O)C,Acetophenazine,Source Mulliner_Liew,67.620995,0,0,3,4,4,0,12,0,58,1,5,29,23,88.084633,1.5187006,0,0,23,0,0,29,0,3,2,0,1,1.3273447,-2.7987821,-0.66049707,0.6605193,2.6941938,-2.9128628,-0.50464284,0.66316116,2.6257539,-2.5147774,-0.44261339,0.863478,2.9698148,40.881004,7,0.21875,12,61,1,32,4,7,0.21875,48,0,20.216969,17.827261,14.405413,15.77781,14.152199,11.221289,6.8153839,8.5268402,0,0,0.72133732,15,0,-0.85830867,-0.41143569,0.062785648,2.8334138,-0.96576941,-0.31458446,0.13748579,2.903187,-0.52268666,-0.1856273,0.20147252,3.1113832,22.203125,10.543388,5.4375181,18.796049,8.8696499,4.5532117,5.7487717,5,1,1,0,2.7160001,-3.99632,11.889077,0,1,22,1,4,9,0,4.6929998,-4.6919999,1.9776803,-1.9776803,0.10590724,0.19909546,197.36545,53.339767,0,8.458519,10.324173,0,0,76.468605,56.52533,0,0,0,13.566921,7.7675405,0.92530107,0.36413983,0.050338935,0.074698955,0.63586015,0.024360018,392.15768,154.3284,21.334461,31.658634,269.48792,10.324173,0.46666667,0.875,4.6929998,-4.6919999,0.090134241,0.17263427,0.60554767,0.2993736,0.096964367,0.39445233,0.70062643,0.29748797,256.64096,126.87941,41.095078,167.17534,296.93689,126.08026,8,1,4,0.090134241,0.17263427,1,3.4919,28.509541,11.936239,0,150.00331,27.047791,3.1014678,0,123.50229,18.868406,71.059052,11.86013,23.862217,31.633854,6.2257819,3.185575,5.513495,142.3707,155.69092,65.545555,47.02,0.38828552,6,3.6718662,9.413065,423.81631,570.56525,13.566921,0,0,0,363.76889,8.458519,27.133842,411.57001,2410,47,152,0.86893463,1,0.91207623,1,0.5,1,0,0,1,0,3,3.2810109,1,positive
223,O(C)c1cc(C)c(\C=C\C(=C\C=C\C(=C/C(O)=O)\C)\C)c(C)c1C,Acitretin,Source Liew,56.702618,0,0,2,3,3,0,6,0,50,2,5,24,20,62.987823,1.2597564,0,0,21,0,0,26,0,0,3,0,0,2.2999709,-2.4121265,-0.41569015,0.34823182,2.364723,-2.2940319,-0.3509796,0.35270736,2.5314684,-2.1111398,-0.19317457,0.51657015,2.6789041,31.297382,6,0.25,6,50,5,24,2,6,0.25,39,0,18.275656,15.305162,14.041451,15.568549,11.256126,7.8495045,6.809401,8.9860706,0,0,0.66340256,15,0,-0.78864247,-0.38648286,-0.014663659,2.5488241,-0.88695526,-0.25096211,0.0075285775,2.7082191,-0.48678795,-0.16741191,0.13488306,2.8447495,22.041666,10.871094,7.4243975,16.560972,8.0586691,5.4504366,5.5608077,3,1,1,1,5.1259999,-7.0777502,9.8813686,0,1,10,1,1,6,1,3.3540001,-3.355,1.6578621,-1.6578621,0.17146172,0.20968758,101.23335,51.112381,0,0,10.324173,14.708499,0,117.03599,63.483059,0,0,0,13.566921,10.271297,0.87197715,0.53533709,0.062446922,0.12802285,0.46466291,0.065575927,332.86478,204.35727,23.838217,48.870888,177.3784,25.032671,0.46666667,0.875,3.3540001,-3.355,0.21049494,0.19374068,0.80649292,0.31609634,0.062446922,0.19350706,0.68390369,0.13106014,307.86713,120.66525,23.838217,73.868546,261.07043,50.030331,8,0,1,0.21049494,0.19374068,0.041666668,5.1670599,10.999887,7.7454643,23.862217,25.385227,12.7423,41.755016,0,105.85911,17.643185,171.8735,10.05288,23.862217,10.999887,25.385227,24.356878,0,105.85911,25.388649,202.01395,46.529999,0.41381684,5.5849624,3.6800525,8.8330154,381.73566,492.06323,2.503756,0,0,0,315.06989,14.708499,29.637598,326.436,1626,34,112,0.37488028,0,0.18783563,0,0.4,0,0,0,0,0,0,0.96271592,1,positive
224,P(OCOC(=O)C(C)(C)C)(OCOC(=O)C(C)(C)C)(=O)COCCn1c2ncnc(N)c2nc1,Adefovir dipivoxil,Source Mulliner_Liew,72.083374,0,0,2,4,9,0,9,0,66,1,10,34,12,116.88181,1.7709365,0,0,20,0,0,32,0,5,8,1,0,1.8253063,-2.6094494,-0.16861124,0.090365566,2.6460862,-2.5822446,-0.10773823,0.123,2.6924071,-2.3727264,0.045699451,0.14996959,2.8680162,60.196625,11,0.31428573,10,67,2,35,8,15,0.42857143,55,0,25.570704,21.164066,14.190234,14.836499,15.727799,12.172524,4.5,4.7440171,0,0,0.80704135,15,0,-0.82685965,-0.30633521,-0.085032471,2.6657071,-1.3347312,-0.24268386,-0.037,2.6957121,-0.52439576,-0.11369194,-0.054299999,2.8881888,30.225306,12.991926,9.7703905,26.186575,11.204844,8.3995419,8.6298971,13,2,0,2,0.74254,-2.7197499,12.589354,1,1,10,0,2,13,3,7.0149999,-7.0139999,3.8120208,-3.8120208,0.10817376,0.091619909,89.969276,70.31131,73.426613,83.010109,16.471806,0,13.666999,0,128.21519,0,0,26.379671,6.6511192,34.645111,0.8197785,0.36092514,0.12469139,0.18022148,0.63907486,0.055530097,444.9325,195.8911,67.675903,97.814705,346.85611,30.138805,0.46666667,0.875,7.0149999,-7.0139999,0.17704917,0.12831479,0.50276655,0.15367198,0.15367198,0.49723345,0.84632802,0.34356147,272.87512,83.405037,83.405037,269.87207,459.34216,186.46704,8,1,2,0.17704917,0.12831479,1,1.8987,55.330952,67.746613,94.56736,84.991577,0,0,0,37.430504,0,235.52306,12.06774,117.00112,52.25568,0,0,6.187367,84.907822,100.48251,214.75555,166.98,0.32963872,6.129283,3.8467038,9.8921423,542.74719,621.37708,71.746407,0,0,17.742489,249.08722,176.67058,89.488899,501.47699,4060,49,172,0.040765472,0,0.21076928,0,0.3,0,4,1,4,1,2,8.5515347,1,positive
225,O(C)c1cc(OC)ccc1\C=C\1/CCCN=C/1c1cccnc1,Afelimomab,Source Mulliner_Liew,50.579861,0,0,3,4,4,0,12,0,43,0,4,23,18,62.180199,1.4460511,0,0,19,0,0,20,0,2,2,0,0,1.5981818,-2.557755,-0.57584316,0.63094765,2.535624,-2.4895258,-0.50274903,0.73345929,2.6273675,-2.2961295,-0.44235179,0.78719133,2.8112466,28.33614,4,0.16,12,45,2,25,2,4,0.16,31,0,16.070704,13.451046,11.740123,13.242276,11.313193,7.6939316,5.4129543,7.1742344,0,0,0.69899356,12,0,-0.79220271,-0.43379363,0.022004366,2.5674653,-0.8902545,-0.30724189,0.14924389,2.6966686,-0.5138973,-0.19520296,0.17017663,2.8651249,17.811199,8.909091,4.5454545,13.125052,6.4665937,3.2615647,3.6901906,4,0,1,0,2.9260001,-3.1430199,9.2021246,0,1,19,1,3,5,0,3.0910001,-3.0940001,1.5364306,-1.5364306,0.055571496,0.22638786,118.1581,91.862762,0,0,0,0,0,93.140587,0,0,0,0,11.365152,5.0075121,0.94876081,0.3427279,0.051239174,0.051239174,0.6572721,0,303.16144,109.51325,16.372663,16.372663,210.02086,0,0.5,1,3.0910001,-3.0940001,0.11290845,0.22495152,0.7300449,0.28826541,0.051239174,0.26995507,0.71173459,0.21871589,233.27426,92.110626,16.372663,86.259857,227.42349,69.887192,6,0,3,0.11290845,0.22495152,1,3.7653,21.999775,19.542276,0,18.439579,6.37115,90.738838,0,122.64464,55.379993,10.486856,9.2398005,0,55.570835,0,20.043581,0,160.38144,38.839512,70.767738,43.709999,0.45137304,5.643856,3.2943392,8.7631502,319.53412,441.17859,16.372663,0,0,0,282.22598,6.6995511,16.372663,308.38098,1210,35,116,0.46812087,0,0.27718902,0,0,0,0,0,0,0,0,0.74530989,1,positive
226,S(C(=O)C)C[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C,Alacepril,Source Mulliner_Liew,61.646618,0,0,2,4,5,0,6,0,54,3,8,28,17,88.504288,1.6389683,0,0,20,0,0,26,0,2,5,0,1,1.9097996,-2.579812,-0.53517509,0.55750066,2.7393925,-2.7733095,-0.49290147,0.57635075,2.6982055,-2.3170469,-0.39202115,0.70033586,2.9942439,37.175381,9,0.31034482,6,55,4,29,4,11,0.37931034,45,0,20.681435,16.906502,12.654336,13.68987,13.290602,10.287567,6.4323573,7.6041903,3,0,0.77165639,15,0,-0.84007645,-0.40282649,0.059399538,2.7735052,-1.1639466,-0.3705219,0.081586704,2.7339914,-0.52513772,-0.22204071,0.18132909,3.0182073,24.271107,12,7.6505208,19.737179,9.6791916,6.1352224,6.8228555,7,2,1,0,1.885,-3.67752,10.945607,0,1,11,1,2,10,0,5.585,-5.585,2.6366174,-2.6366174,0.10714559,0.12973595,123.83025,29.857702,6.2919211,19.053595,36.223236,14.708499,0,19.611166,99.782814,0,0,0,54.267685,7.9044313,0.72516346,0.44119632,0.15107505,0.27483657,0.55880368,0.1237615,298.42746,181.5661,62.172115,113.10385,229.96521,50.931732,0.46666667,0.875,5.585,-5.585,0.11799463,0.13070725,0.55755568,0.35335293,0.19909234,0.44244429,0.6466471,0.24335197,229.45161,145.41579,81.932732,182.07968,266.11551,100.14695,8,0,2,0.11799463,0.13070725,1,1.7052701,18.01075,25.440115,103.4128,61.058369,7.5963712,18.868406,0,88.215919,37.736813,98.871574,10.67515,95.448868,3.1243138,47.806774,11.149512,0,144.82114,57.988945,98.871574,103.78,0.38060221,5.8579812,3.6475015,9.3231077,411.53131,526.79279,40.700764,0,0,5.6825762,260.94571,51.042141,73.517181,406.50299,2226,39,136,0.070499204,0,0.51486784,1,0.2,0,0,0,0,0,1,0.78536707,1,positive
227,ClC=1[C@@]2(Cl)[C@@H]3[C@@H]([C@H]4C=C[C@@H]3C4)[C@@](Cl)(C=1Cl)C2(Cl)Cl,Aldrin,Source Mulliner_Liew,39.534344,0,0,2,2,0,0,0,0,26,0,0,18,17,39.682106,1.5262349,0,0,12,6,0,8,0,0,0,0,0,1.9584227,-2.6178868,-0.63412529,0.54586244,2.992003,-2.6158903,-0.40464523,0.95290929,2.9882627,-2.3724546,-0.36157781,0.95060819,3.2348337,11.265656,0,0,0,29,2,21,2,0,0,27,0,13.085422,13.474569,6.6712084,7.085422,8.2757273,8.0455275,4.643847,5.121027,6,0,1.0880156,6,0,-0.78752118,-0.40975893,0.023316598,2.8464007,-0.89949769,-0.24037428,0.53433591,2.9319227,-0.53362918,-0.1291423,0.48448503,3.1171341,11.795918,2.8612754,0.85542434,16.925268,4.1917,1.2724397,3.9414248,0,0,1,1,5.60536,-6.1571202,7.5015597,1,1,15,1,4,0,1,2.016,-2.016,0.82767081,-0.82767081,0.20089418,0.13125841,25.592316,17.570265,0,0,0,0,0,8.701313,142.8376,59.163895,0,0,0,0,1,0.82997847,0,0,0.17002153,0,253.86539,210.7028,0,0,43.162582,0,0.33333334,0.5,2.016,-2.016,0.28769842,0.14384921,0.43734905,0.79570317,0.56265092,0.56265092,0.20429683,0,111.02779,202.0015,142.8376,142.8376,51.863895,0,4,1,4,0.28769842,0.14384921,0.11111111,5.2701998,0,0,0,0,17.643185,7.0012131,0,35.286369,18.868406,234.89186,7.8053999,0,0,17.643185,7.0012131,0,54.154774,0,234.89186,0,0.55642158,5.3923173,2.3051085,8.1215649,253.86539,335.39407,0,0,0,0,242.79082,0,0,364.914,448,43,120,0.15723072,0,0.0075396081,0,0.8,1,0,0,0,0,1,0.96477032,1,positive
228,Fc1ccc(cc1)C(N1CCN(CC1)c1nc(nc(n1)NCC=C)NCC=C)c1ccc(F)cc1,Almitrine,Source Mulliner_Liew,73.910995,0,0,3,4,4,0,18,0,64,2,6,35,25,99.25563,1.5508692,0,0,26,0,2,29,0,7,0,0,0,1.3595728,-2.7468309,-0.64169186,0.70407993,2.6669016,-2.8587539,-0.53807992,0.80591482,2.6200678,-2.4590037,-0.49986199,0.85431087,2.9494252,43.349003,10,0.2631579,18,67,2,38,4,10,0.2631579,47,0,24.622746,19.499704,15.507708,17.93251,17.067213,11.526506,6.8530779,9.3468666,0,0,0.73553044,16,0,-0.83862734,-0.41605434,0.083142579,2.8506565,-0.98905057,-0.28012064,0.20912701,2.8919733,-0.50968689,-0.21605732,0.19305076,3.1211884,28.01939,14.235294,7.9926538,20.080999,10.094683,5.6244392,5.7917519,7,2,1,0,3.6359999,-6.9407001,13.327368,0,1,26,0,4,12,2,8.2889996,-8.29,2.7349854,-2.7349854,0.076694362,0.10570439,130.33858,67.126747,35.279716,0,47.044724,0,0,53.436695,73.529427,44.602535,17.047728,23.817272,0.27378201,0,0.85556108,0.43189573,0.04891612,0.14443894,0.56810427,0.095522821,421.36142,212.70744,24.091053,71.135773,279.78976,47.044724,0.5,1,8.2889996,-8.29,0.08686211,0.10482509,0.52686733,0.43189573,0.17550121,0.47313267,0.56810427,0.29763144,259.48068,212.70744,86.433853,233.01651,279.78976,146.58266,8,0,4,0.08686211,0.10482509,1,4.3527002,3.1243138,89.502403,18.242037,110.63747,6.37115,0,0,176.43184,3.9819686,99.819092,13.57404,0,83.401131,21.36635,10.353119,41.718781,176.43184,110.63747,64.201584,69.209999,0.33549348,6.2479277,3.8256969,9.9749565,492.49719,649.27698,17.047728,0,0,11.365152,391.67447,47.044724,28.41288,477.56299,4012,54,178,0.16263251,0,0.28925994,0,0.9,1,3,1,4,1,3,8.3518925,1,positive
229,Clc1cc2c(-n3c(nnc3C)CN=C2c2ccccc2)cc1,Alprazolam,Source Mulliner_Liew_Chen,45.168308,0,0,2,2,3,0,17,0,35,0,3,22,15,53.93232,1.5409235,0,0,17,1,0,13,0,4,0,0,0,1.6001269,-2.2637928,-0.61782914,0.62759274,2.3725679,-2.1942933,-0.49650812,0.76532167,2.4539328,-1.9802769,-0.46058318,0.83761948,2.6753638,19.251692,1,0.039999999,17,38,1,25,2,1,0.039999999,20,0,15.104083,12.748656,9.8259087,11.405413,10.737184,7.4270864,5.0022707,6.9350882,0,0,0.77270257,9,0,-0.79807508,-0.38278958,0.046107363,2.5604134,-0.86626387,-0.28017744,0.15515132,2.6643376,-0.48244363,-0.20281337,0.20552821,2.8709671,15.5232,6.4814816,2.9219532,11.242508,4.6158576,2.0556045,2.3588097,4,0,1,0,4,-4.5496302,8.717248,0,1,22,1,4,1,0,2.773,-2.7720001,1.3083251,-1.3083251,0.12187711,0.21483958,21.732985,56.052963,24.382887,11.190562,0,0,0,55.51239,90.856468,18.842079,0,0,5.6825762,0,0.98000872,0.60120231,0.019991267,0.019991267,0.39879766,0,278.57034,170.89351,5.6825762,5.6825762,113.3594,0,0.44444445,0.80000001,2.773,-2.7720001,0.15362424,0.25108224,0.84374291,0.55881709,0.086277589,0.15625709,0.44118291,0.069979496,239.83638,158.84538,24.524654,44.416531,125.40752,19.891876,5,0,4,0.15362424,0.25108224,1,3.8465199,0,37.981853,0,0,11.02699,16.78553,3.5006065,143.90222,0,90.914238,8.7096004,0,52.010635,0,14.527596,2.7567475,159.58505,2.7567475,72.474655,43.07,0.47938794,5.643856,2.9352038,8.6676722,284.2529,399.60004,24.524654,0,0,0,221.39424,29.080677,24.524654,308.772,926,40,122,0.45631579,0,0.5,1,0.7,1,0,0,0,0,2,1.6563158,1,positive
230,Oc1cc(ccc1)[C@@]1(CCN(C[C@@H]1C)C[C@H](Cc1ccccc1)C(=O)NCC(O)=O)C,Alvimopan,Source Mulliner_Liew_Chen,70.745377,0,0,4,5,5,0,12,0,63,4,9,31,23,90.472229,1.4360671,0,0,25,0,0,32,0,2,4,0,0,1.5830945,-2.8499632,-0.54376453,0.60310519,2.7880468,-2.8807573,-0.48714226,0.69713247,2.8027205,-2.5818162,-0.41019976,0.73941785,3.053272,39.538624,8,0.24242425,12,65,2,33,4,9,0.27272728,51,0,22.43251,18.251631,15.593493,17.148054,14.774713,10.829855,8.4221563,10.332318,3,0,0.70625103,14,0,-0.85577041,-0.39811692,0.074162029,3.0216506,-1.1627811,-0.32640022,0.14128798,3.0564466,-0.52639306,-0.21563627,0.18234825,3.2659791,25.619835,11.92344,7.2391505,20.156639,9.3012114,5.6119161,6.0477796,6,3,1,0,3.3280001,-3.8540399,12.162448,0,1,18,1,3,10,0,5.5,-5.5,2.6231132,-2.6231132,0.10635902,0.13717428,103.1616,55.377766,13.192325,8.6190128,33.597878,14.708499,0,59.521839,123.27969,0,0,0,27.133842,15.671971,0.79942918,0.49664322,0.094231054,0.20057082,0.50335681,0.10633978,363.15222,225.60733,42.805813,91.11219,228.65707,48.306377,0.5,1,5.5,-5.5,0.11981818,0.14727272,0.66429132,0.34675187,0.094231054,0.33570868,0.65324813,0.24147762,301.76392,157.51703,42.805813,152.5005,296.74738,109.69469,7,0,3,0.11981818,0.14727272,1,3.0513699,43.395977,16.128561,47.724434,99.143539,15.192742,18.868406,0,158.78867,18.868406,71.895454,11.99613,47.724434,28.509541,52.217567,11.614578,0,196.52547,86.762558,66.652031,89.870003,0.36097246,6.044394,3.6723928,9.6267767,454.2644,601.11914,13.566921,0,0,5.6825762,331.20105,27.65803,59.95026,424.54099,2864,48,158,0.077065408,0,0.54792386,1,0.3,0,2,1,2,1,3,4.9249892,1,positive
231,S1[C@H]2N([C@@H](C(O)=O)C1(C)C)C(=O)[C@H]2\N=C\N1CCCCCC1,Amdinocillin,Source Mulliner_Liew,50.342239,0,0,2,3,4,0,0,0,45,2,6,22,13,74.978333,1.6661851,0,0,15,0,0,23,0,3,3,0,1,1.5664005,-2.6230884,-0.41908315,0.43234363,2.8429589,-2.8230455,-0.34689531,0.42825279,2.7629871,-2.371511,-0.19406809,0.63213903,3.1212308,34.619762,3,0.125,0,47,3,24,4,3,0.125,44,0,15.905413,13.882137,10.052042,10.336499,10.415521,8.7977495,4.6993589,4.7886753,3,0,0.7801044,11,0,-0.87479776,-0.38025156,-0.0085383309,2.7536383,-1.0440109,-0.33385968,0.044627074,2.7451553,-0.53579432,-0.16237757,0.20871612,3.0116038,16.84375,6.4814816,3.1653478,15.150245,5.7989182,2.8211174,3.9934106,6,1,1,0,1.92,-2.49122,8.5175247,0,1,16,1,3,6,0,4.3470001,-4.3470001,2.1906559,-2.1906559,0.12953953,0.16528536,103.1616,34.033085,12.533369,3.1459606,10.324173,27.65803,0,54.89798,17.402626,19.760618,0,0,32.816418,7.7675405,0.75713813,0.41002971,0.12545219,0.24286188,0.58997029,0.1174097,244.93524,132.64519,40.583958,78.566162,190.85622,37.982204,0.45454547,0.83333331,4.3470001,-4.3470001,0.15159881,0.18127444,0.5135653,0.18653575,0.18653575,0.48643467,0.81346422,0.29989892,166.1391,60.344578,60.344578,157.3623,263.15683,97.017723,6,0,3,0.15159881,0.18127444,1,1.4062001,0,19.252876,74.82103,62.264381,0,16.78553,0,0,75.473625,98.871574,8.6049805,47.724434,23.034157,25.385227,10.311065,0,75.473625,49.883404,115.6571,73.209999,0.46637034,5.5849624,3.2984164,8.6067877,323.5014,417.16595,19.249496,0,0,0,204.48523,52.448547,46.383339,325.43298,1095,36,120,0.098457634,0,0.095975861,0,0,0,0,0,0,0,0,0.1944335,1,positive
232,OC(=O)CCC(=O)CN,Aminolevulinic acid,Source Mulliner_Liew,18.307137,0,0,1,2,4,0,0,0,18,3,7,9,3,30.164797,1.675822,0,0,5,0,0,9,0,1,3,0,0,3.0981257,-2.4402947,-0.54227895,0.42893779,2.5154769,-2.6593468,-0.50347686,0.3848986,2.48752,-2.2115922,-0.31978643,0.60008496,2.7442689,11.094863,4,0.5,0,17,2,8,6,4,0.5,15,0,7.276021,4.9623809,3.1213202,3.2760208,4.1639023,2.6007636,1.5606601,1.7247449,0,0,0.81148845,6,0,-0.82092291,-0.4641223,0.044296693,2.0581579,-1.3633078,-0.39613026,0.043216228,2.0013273,-0.49802899,-0.23465107,0.2071781,2.2753632,9,4.8395061,5.8775511,7.1872501,3.7420247,4.4037552,2.9883184,4,3,1,0,-1.39,0.62707001,3.2049372,0,1,0,1,0,4,0,2.78,-2.78,1.2162968,-1.2162968,0.21375836,0.27235049,34.464172,21.723097,25.696545,0,10.324173,14.708499,0,0,0,0,0,0,27.133842,14.418659,0.5515213,0.27987328,0.27987328,0.44847867,0.72012675,0.16860539,81.883812,41.552502,41.552502,66.585175,106.91648,25.032671,0.5,1,2.78,-2.78,0.23705035,0.3561151,0.28958872,0.27987328,0.27987328,0.71041131,0.72012675,0.430538,42.994942,41.552502,41.552502,105.47404,106.91648,63.921543,3,1,0,0.23705035,0.3561151,1,-0.62099999,32.897186,13.433075,47.724434,43.824806,0,0,0,0,37.736813,0,3.0931201,47.724434,0,25.385227,0,32.897186,37.736813,31.872654,0,80.389999,0.71696228,4,2.4643669,5.9662862,148.46898,161.59317,13.566921,0,0,0,51.916496,23.167019,58.443253,131.131,104,7,34,0.16856986,0,0.0013823635,0,0,0,0,0,0,0,0,0.16995223,1,positive
233,S=C(N\N=C\c1ccc(NC(=O)C)cc1)N,Amithiozone,Source Mulliner_Liew,33.703514,1,0,0,1,3,0,6,0,28,3,6,16,7,50.367107,1.7988253,0,0,10,0,0,12,0,4,1,0,1,2.0884061,-2.3064387,-0.57116687,0.55302495,2.2801812,-2.5665798,-0.53807992,0.80591482,2.3524964,-1.9826618,-0.34227642,0.85431087,2.6000834,15.876484,3,0.1875,6,28,3,16,2,5,0.3125,19,0,11.966255,9.5443087,5.8867512,6.8449349,7.5753875,4.9470196,2.6100423,3.6185918,0,0,0.79240614,11,0,-0.82233542,-0.3822819,0.082362667,2.1746874,-1.370809,-0.37639835,0.16445385,2.2717369,-0.46820652,-0.21605732,0.21408604,2.4979539,14.0625,7.3499999,6.3699999,9.946414,5.0663629,4.3062186,3.149509,5,4,1,0,2.931,-2.7804101,6.507298,0,1,7,1,1,3,0,3.777,-3.777,1.4709595,-1.4709595,0.15101343,0.22187217,68.15593,21.326929,48.622536,17.238026,12.949531,0,0,26.718348,24.509808,0,3.8753545,9.4210396,13.566921,6.7880106,0.83123952,0.33526352,0.11761142,0.16876048,0.66473645,0.051149055,210.44693,84.879478,29.77597,42.725502,168.29295,12.949531,0.45454547,0.83333331,3.777,-3.777,0.15064867,0.21180831,0.43764034,0.45050502,0.25688356,0.56235963,0.54949498,0.30547607,110.79847,114.05545,65.035835,142.37396,139.11697,77.33812,6,0,1,0.15064867,0.21180831,1,0.81209999,50.785416,23.554056,41.076572,0,3.185575,16.663008,0,70.572739,0,81.274788,6.82618,23.862217,16.663008,17.888229,3.185575,53.664684,70.572739,5.5433049,95.732399,111.6,0.54356444,5,3.2707491,7.6347189,253.17242,298.20441,54.372471,0,0,32.846104,101.55052,46.415661,87.218575,236.299,538,17,72,0.061773125,0,0.011484665,0,0,0,0,0,0,0,0,0.073257789,1,positive
234,O=C1N(CCN(C)C)C(=O)c2c3c1cc(N)cc3ccc2,Amonafide,Source Mulliner_Liew_Chen,44.399483,1,1,0,0,3,0,10,0,38,1,4,21,14,59.179489,1.557355,0,0,16,0,0,17,0,3,2,0,0,1.8103422,-2.6191697,-0.43854734,0.43793139,2.545186,-2.7436492,-0.31306386,0.55024791,2.4558051,-2.3383238,-0.23728552,0.57999122,2.8233728,23.80052,3,0.13043478,11,40,2,23,5,3,0.13043478,27,0,15.1459,12.089239,9.8009653,10.991199,9.9860706,6.8197374,4.1487174,5.6161566,0,0,0.73325646,9,0,-0.85989094,-0.39488679,0.022927457,2.6084282,-1.3343207,-0.30546054,0.11217688,2.654448,-0.5161649,-0.16280912,0.11262438,2.9056628,15.879017,6.2456746,2.933454,11.185698,4.3155203,1.9969155,2.2986717,5,2,1,0,1.5700001,-3.43138,8.0180845,1,1,15,1,3,3,0,4.02,-4.02,1.6879383,-1.6879383,0.15514603,0.18167774,73.832909,29.857702,17.238026,0,0,25.899061,0,85.45063,24.509808,0,0,0,27.133842,6.6511192,0.79459894,0.49469617,0.1162701,0.20540106,0.5053038,0.089130968,230.88907,143.74539,33.784962,59.684025,146.8277,25.899061,0.44444445,0.80000001,4.02,-4.02,0.13532339,0.2238806,0.48452187,0.3271448,0.1162701,0.51547813,0.6728552,0.39920804,140.78902,95.059479,33.784962,149.78407,195.51361,115.99911,5,0,3,0.13532339,0.2238806,1,1.5796,32.897186,16.766195,0,36.879158,54.095581,65.794373,0,93.361847,0,2.7567475,8.2281399,47.724434,6.2486277,0,6.37115,7.9026761,121.11311,47.396725,65.794373,66.639999,0.48250595,5.523562,2.9802246,8.5165777,290.57309,386.40094,27.133842,0,0,17.742489,202.97412,25.899061,44.876331,283.33099,842,38,114,0.17407793,0,0.30766764,0,0,0,0,0,0,0,0,0.48174557,1,positive
235,Fc1ccc(cc1)[C@H]1N(CCO[C@H]1O[C@H](C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CC=1NC(=O)NN=1,Aprepitant,Source Mulliner_Liew,65.187653,0,0,3,4,5,0,12,0,58,2,7,37,27,111.07594,1.9151024,0,0,23,0,7,21,0,4,3,0,0,1.4872676,-2.7191172,-0.51503021,0.52605903,2.6938181,-2.8004551,-0.31965038,0.75566995,2.6752541,-2.465904,-0.29236671,0.70839745,2.9381289,39.468346,6,0.15000001,12,61,2,40,5,8,0.2,47,0,26.957455,19.159746,13.394823,14.84457,17.307701,11.005655,6.3950052,8.1454315,3,0,0.90830022,14,0,-0.82314903,-0.38004974,0.041048784,2.8785965,-1.1957953,-0.26386139,0.26019999,2.9284136,-0.51689559,-0.17879839,0.15671726,3.1184971,29.969999,12.25,7.8093452,23.325542,9.4637394,6.0009503,5.9661307,7,2,0,2,5.4825201,-6.8309999,11.789422,0,1,23,0,4,8,2,7.7259998,-7.7259998,3.4581394,-3.4581394,0.12071294,0.10066026,34.519257,100.32699,20.211409,28.392935,0,0,35.531548,84.439278,24.509808,0,80.872856,29.35091,0.13689101,5.0075121,0.84203255,0.50601751,0.077814937,0.15796742,0.49398249,0.080152482,373.27252,224.31725,34.495316,70.026863,218.98213,35.531548,0.5,1,7.7259998,-7.7259998,0.15066011,0.1048408,0.48576197,0.47369039,0.23338524,0.51423806,0.52630961,0.28085279,215.33798,209.98665,103.45953,227.96141,233.31273,124.50188,7,1,4,0.15066011,0.1048408,1,5.7807999,35.898979,10.28219,39.647297,57.805416,12.7423,16.663008,15.519032,123.50229,10.450618,161.90903,11.59584,45.861992,124.50812,60.539028,31.719419,0,123.50229,64.963287,33.326015,75.190002,0.32120815,6.321928,3.6776359,10.164565,443.29938,588.3869,27.995472,0,0,15.103616,337.18994,43.339603,43.099087,534.43201,4275,59,200,0.035616957,0,0.73034638,1,1,1,3,1,3,1,4,7.7659636,1,positive
236,Oc1cc(ccc1O)[C@@H](O)CNCCCCc1ccc(O)cc1,Arbutamine,Source Mulliner_Liew,51.324238,0,0,3,4,5,0,12,0,46,5,10,23,18,66.983276,1.4561582,0,0,18,0,0,23,0,1,4,0,0,1.4722016,-2.6532457,-0.67378199,0.71655345,2.5850487,-2.7285099,-0.6587503,0.80591482,2.6442251,-2.3885915,-0.54204208,0.85431087,2.8460019,25.803761,8,0.33333334,12,47,0,24,9,8,0.33333334,35,0,16.65649,12.943191,10.654336,11.949383,11.058551,7.7460041,6.1098781,7.7491498,1,0,0.72002876,16,0,-0.84515804,-0.42187968,0.14736681,2.5629575,-1.1526104,-0.33173081,0.16561298,2.6547036,-0.52603883,-0.24952343,0.21775807,2.8143106,19.326389,10.095734,6.7901235,15.551207,8.0380373,5.3628755,5.434834,5,5,1,0,2.9849999,-2.3833499,8.9471092,0,1,12,1,2,8,0,4.5139999,-4.5139999,2.2376792,-2.2376792,0.097163908,0.17246199,55.846184,47.486538,25.536053,0,41.296692,0,0,92.732956,36.764713,0,0,0,0,31.207052,0.78086954,0.48570323,0.094318114,0.21913049,0.51429677,0.12481236,258.36646,160.70473,31.207052,72.503746,170.16547,41.296692,0.5,1,4.5139999,-4.5139999,0.099689856,0.19937971,0.66025245,0.36693683,0.094318114,0.33974755,0.63306314,0.24542943,218.45786,121.40846,31.207052,112.41233,209.46173,81.205284,8,0,2,0.099689856,0.19937971,1,2.54477,119.55166,0,0,36.879158,6.37115,18.868406,0,123.50229,44.20546,15.730285,8.8756905,0,101.54091,18.01075,28.570084,0,180.10751,36.879158,0,92.949997,0.43892586,5.5849624,3.7729805,8.6816177,330.87018,440.79486,0,0,0,0,236.93512,0,59.95026,317.38498,1574,30,110,0.53038794,1,0.17581952,0,0.1,0,0,0,0,0,1,0.80620748,0,negative
237,S1SCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C1)Cc1ccc(O)cc1)Cc1ccccc1)CCC(=O)N)CC(=O)N)C(=O)N1CCCC1C(=O)NC(CCC\N=C(\N)/N)C(=O)NCC(=O)N,Argipressin,Source Chen,156.22554,0,0,3,5,14,0,12,0,140,14,28,75,36,248.93895,1.7781354,0,0,46,0,0,65,0,15,12,0,2,1.6587254,-2.6267521,-0.57570457,0.51160336,2.7426322,-2.8803055,-0.5370326,0.49232993,2.6912856,-2.3739159,-0.35632133,0.67412674,2.9984963,87.836456,20,0.25641027,12,143,12,78,6,22,0.2820513,119,0,55.190929,42.460411,27.214449,29.542513,35.606079,26.22641,13.575205,15.923384,8,8,0.80787951,26,0,-0.84209126,-0.42876628,0.072316512,3.2127895,-1.3840827,-0.43216404,0.089981034,3.1197515,-0.52603328,-0.23267193,0.19467847,3.4613872,67.504929,35.768345,24.949011,51.594521,27.233309,18.945271,18.734526,27,20,0,3,-4.5240002,-8.1755304,27.639894,0,1,38,0,3,35,5,0,0,9.3684778,-9.3684778,0.026405215,0.039507661,176.2126,123.07122,39.25975,162.20479,152.76901,0,0,72.433456,129.25769,0,0,0,154.9187,48.632492,0.66345507,0.38275194,0.19225438,0.33654493,0.61724806,0.14429054,702.43951,405.24234,203.55119,356.32022,653.5174,152.76901,0.46153846,0.85714287,0,0,0,0,1,0,0,0,1,0,1058.7598,0,0,0,1058.7598,0,14,1,4,0,0,1,-5.4045601,348.8436,62.870026,294.34012,89.785866,6.37115,54.522339,0,158.78867,132.07884,65.606926,27.55241,262.48438,45.295071,126.07526,43.470329,197.38312,328.60431,149.53157,60.363499,463.92999,0.18289405,7.2854023,4.4426179,12.221748,1058.7598,1342.095,154.9187,0,0,128.49048,490.96591,158.12642,314.7186,1084.251,29219,113,366,0.18037213,0,0.97724682,1,0.300000011920929,0,2,1,3,1,3,6.4576192,0,negative
238,Clc1ccc(cc1)C1CCC(CC1)C=1C(=O)C(=O)c2c(cccc2)C=1O,Atovaquone,Source Mulliner_Liew,55.975067,0,0,2,3,3,0,12,0,45,2,5,26,21,63.560383,1.4124529,0,0,22,1,0,19,0,0,3,0,0,1.3730165,-2.7858465,-0.62147778,0.65282565,2.7486122,-2.6555307,-0.52630264,0.78595471,2.8827808,-2.5310965,-0.44802362,0.82509559,3.0074692,23.106934,2,0.068965517,12,48,3,29,2,2,0.068965517,33,0,18.258783,14.999534,12.60193,14.258784,12.558551,9.3078623,8.1090612,10.249149,0,0,0.76222962,14,0,-0.78712606,-0.40143669,0.071422137,2.8230433,-0.8932482,-0.27500406,0.17337485,2.9346921,-0.52577299,-0.22396706,0.21070014,3.0853026,19.322235,8.1632652,3.8058028,15.166095,6.3411374,2.9343884,3.6988573,3,1,1,1,5.0900002,-7.0509,10.236026,0,1,23,1,4,4,1,3.3110001,-3.312,1.6846262,-1.6846262,0.13850382,0.21299738,53.799225,42.581608,0,0,27.241211,0,0,61.523602,103.11137,0,0,0,27.133842,7.7675405,0.80770236,0.61745679,0.10800085,0.19229762,0.38254318,0.084296778,261.01581,199.53635,34.901382,62.142593,123.62205,27.241211,0.5,1,3.3110001,-3.312,0.1679251,0.17210145,0.80770236,0.51658767,0.10800085,0.19229762,0.48341236,0.084296778,261.01581,166.93964,34.901382,62.142593,156.21877,27.241211,7,0,4,0.1679251,0.17210145,1,5.3484998,0,11.375222,23.862217,25.385227,37.829739,3.185575,7.9114027,146.3889,75.473625,39.148643,10.14793,47.724434,0,29.796022,20.653702,5.2434282,216.61909,11.375222,39.148643,54.369999,0.42228913,5.8579812,3.4968443,9.0856009,323.15839,481.27753,13.566921,0,0,0,245.51338,16.917038,40.700764,366.84399,1705,47,142,0.090360731,0,0.36064389,0,0.6,1,1,0,0,0,1,2.0510046,1,positive
239,Clc1nc(nc(n1)NCC)NC(C)C,Atrazine,Source Mulliner_Liew,31.095102,1,0,0,1,3,0,6,0,28,2,5,14,6,45.693329,1.6319046,0,0,8,1,0,14,0,5,0,0,0,2.3877809,-2.5558128,-0.47753814,0.49533015,2.4969776,-2.5873909,-0.49571955,0.54114443,2.5179267,-2.290328,-0.28576091,0.64260083,2.7637918,21.004898,4,0.2857143,6,28,0,14,4,4,0.2857143,22,0,10.552042,9.2599916,5.7844572,6.0165076,6.6133924,4.9126234,1.8618073,1.8618073,0,0,0.79204077,8,0,-0.80597574,-0.37315589,0.0577241,2.2387769,-0.98522443,-0.36646158,0.13634099,2.2830887,-0.51534885,-0.19533531,0.18563391,2.5020885,12.071428,5.7777777,4.3878117,10.062126,4.7429299,3.5598817,3.4088545,5,2,1,0,0.60500002,-3.56426,5.572866,0,1,6,1,1,4,0,3.7750001,-3.7750001,1.263628,-1.263628,0.18053859,0.20308204,67.522919,0,17.238026,0,44.864918,0,0,67.077301,18.747677,0,17.047728,0,0.27378201,0,0.80608219,0.44312173,0.0011761793,0.1939178,0.55687827,0.19274162,187.63365,103.14649,0.27378201,45.138699,129.62585,44.864918,0.5,1,3.7750001,-3.7750001,0.21112582,0.23019868,0.58859915,0.20149927,0.074413948,0.41140082,0.79850072,0.33698687,137.00961,46.903458,17.32151,95.762741,185.8689,78.441231,4,1,1,0.21112582,0.23019868,1,1.7771,0,86.37809,3.9819686,18.439579,0,0,2.6429517,0,0,142.92488,5.7759399,0,50.35659,0,6.6249204,39.819687,0,18.439579,139.12669,62.73,0.59167278,4.8073549,2.778615,7.3066096,232.77235,272.31931,17.047728,0,0,11.365152,144.80635,44.864918,28.41288,215.688,319,16,64,0.31789976,0,0.028629238,0,0,0,0,0,0,0,0,0.34652901,1,positive
240,S1C[C@@H](N=C1[C@@H](N)[C@@H](CC)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](CC)C)C(=O)N[C@@H]1CCCCNC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCN)[C@@H](CC)C)Cc1ccccc1)Cc1[nH]cnc1)CC(O)=O)CC(=O)N,Bacitracin,Source Liew,219.27168,0,0,3,5,21,0,11,0,203,20,41,100,51,334.93677,1.6499348,0,0,66,0,0,103,0,17,16,0,1,1.7368413,-2.7063057,-0.52161205,0.46584463,2.7076399,-2.89149,-0.49628377,0.39392918,2.6948938,-2.4538343,-0.32582569,0.62737745,2.9599521,136.87231,31,0.30097088,11,206,15,103,6,35,0.33980581,180,0,74.33683,58.968105,42.506977,44.730228,47.386906,35.087315,21.746527,23.581285,15,0,0.76435828,34,0,-0.84590536,-0.39230269,0.070486575,3.4027855,-1.3705708,-0.39575309,0.054200001,3.3217893,-0.53333402,-0.22692756,0.18500382,3.6321785,92.383827,49.210495,33.403419,72.878578,38.723202,26.240044,28.220919,33,20,0,3,-0.77600002,-11.483,37.383717,0,1,41,0,3,49,4,22.948,-22.948,11.524693,-11.524693,0.022738056,0.032084662,346.40381,127.23808,73.347,120.66618,176.04272,29.416998,0,76.310059,237.35988,19.760618,0,5.6825762,195.61946,37.13113,0.69280314,0.39575934,0.16500811,0.30719689,0.60424066,0.14218877,1001.0856,571.86371,238.43318,443.89288,873.11481,205.45972,0.5,1,22.948,-22.948,0.028717099,0.043141015,0.50944078,0.22715876,0.18322518,0.49055925,0.77284127,0.30733407,736.13092,328.2395,264.75644,708.8476,1116.739,444.09113,17,0,4,0.028717099,0.043141015,1,-1.67766,296.80981,96.503769,398.64017,104.88317,23.585506,54.522339,0,122.21581,245.28928,298.82767,36.930519,334.07101,33.57106,283.31741,53.725948,98.691559,405.24188,133.83096,298.82767,530.87,0.14479625,7.6865005,4.7757688,13.046456,1444.9785,1861.3248,168.48563,0,0,80.250824,748.01807,218.2775,349.85428,1422.719,64280,154,484,0.077116072,0,0.98785657,1,0.6,1,2,1,3,1,4,6.6649728,0,negative
241,O=C1C=C/C(=N\Nc2ccc(cc2)C(=O)NCCC(O)=O)/C=C1C(O)=O,Balsalazide,Source Liew,48.033894,0,0,3,5,7,0,6,0,41,6,13,26,12,71.304741,1.73914,0,0,17,0,0,15,0,3,6,0,0,1.6314005,-2.4574811,-0.61805588,0.65982056,2.4716344,-2.633801,-0.53385729,0.70171356,2.3838944,-2.2045836,-0.44493508,0.80233175,2.7143254,21.550104,7,0.25925925,6,42,7,27,4,8,0.2962963,29,0,19.104084,13.4303,9.4556656,10.982763,12.363081,7.4774318,4.9129543,6.6742344,0,0,0.82168442,16,0,-0.83429611,-0.47974873,0.1057972,2.3789062,-1.1608847,-0.38364756,0.15965107,2.4202306,-0.50178033,-0.23600318,0.20552474,2.6738374,22.29081,11.111111,7.5102043,14.984734,7.339623,4.8990207,4.2300882,9,4,1,0,2.6210001,-3.05896,9.093215,0,1,13,1,2,7,1,6.2670002,-6.2680001,2.7076142,-2.7076142,0.10895894,0.12981869,39.161961,47.467106,0,25.696545,20.648346,42.366531,0,85.784325,0,0,13.296394,0,54.267685,15.671971,0.6139093,0.49082342,0.20309989,0.3860907,0.50917655,0.18299082,211.40633,169.02037,69.939651,132.95453,175.34048,63.014874,0.5,1,6.2670002,-6.2680001,0.11265358,0.11646459,0.44291189,0.49082342,0.24171171,0.55708814,0.50917655,0.31537643,152.52151,169.02037,83.236046,191.83934,175.34048,108.60329,8,1,2,0.11265358,0.11646459,1,0.8089,18.01075,47.082298,71.586647,69.21003,27.047791,19.848583,0,123.50229,18.868406,2.7567475,9.1951504,95.448868,16.663008,68.781204,6.37115,20.644976,142.3707,47.633648,0,145.16,0.40176207,5.7548876,3.8318796,9.0516462,344.36087,434.86523,36.554882,0,0,15.103616,157.88409,57.524601,105.92618,357.32199,2087,36,126,0.40670979,0,0.072404131,0,0,0,0,0,0,0,0,0.47911394,0,negative
242,O(CCCC)c1cc(ccc1N)C(OCCN(CC)CC)=O,Benoxinate,Source Mulliner_Liew,53.196205,0,0,1,2,3,0,6,0,50,1,4,22,16,71.345116,1.4269023,0,0,17,0,0,28,0,2,3,0,0,2.3088562,-2.6683731,-0.1826648,0.10195313,2.5712092,-2.7461212,-0.020916577,0.19351029,2.6387358,-2.3931136,0.069003418,0.19471422,2.8358271,36.719795,10,0.45454547,6,50,1,22,6,11,0.5,43,0,16.372032,13.931107,11.681798,12.380469,10.616922,8.0364351,5.609354,6.42098,0,0,0.68134451,14,0,-0.85589623,-0.35405311,-0.058046874,2.5297639,-1.3342398,-0.25715101,0.030952537,2.5858498,-0.52837324,-0.11050389,-0.03084862,2.7786384,20.045454,11.522634,7.421875,16.722721,9.524498,6.0939789,7.2397966,5,2,1,0,3.122,-3.1343801,8.9286814,1,1,6,1,1,10,0,3.5220001,-3.523,1.8794274,-1.8794274,0.15639354,0.18256725,103.14275,68.218811,17.238026,0,0,14.708499,0,71.850677,64.944344,0,0,0,13.566921,11.658631,0.89069009,0.44349265,0.069048926,0.10930993,0.55650735,0.040261008,325.39459,162.02057,25.225552,39.934052,203.30809,14.708499,0.5,1,3.5220001,-3.523,0.18001136,0.25546411,0.65332139,0.16968355,0.069048926,0.34667864,0.83031642,0.2776297,238.67702,61.990265,25.225552,126.65164,303.33838,101.42609,7,0,1,0.18001136,0.25546411,0.5,2.9463,43.897076,10.869778,10.999887,97.171249,27.047791,0,0,52.929554,37.736813,107.97822,8.9327898,34.862103,14.124202,0,8.4290028,2.7567475,123.56355,104.91672,99.978043,64.790001,0.43949699,5.4594316,3.5649827,8.5950394,365.32864,452.66675,16.070677,0,0,17.742489,289.6499,17.212255,33.813168,308.422,1263,29,98,0.38036808,0,0.14324011,0,0.1,0,0,0,0,0,0,0.62360817,0,negative
243,S1C2=C(C=3C1=NC(=O)CNC=3c1ccccc1)CCCC2,Bentazepam,Source Liew,46.490688,0,0,1,1,2,0,6,0,37,1,3,21,16,57.262905,1.5476462,0,0,17,0,0,16,0,2,1,0,1,1.5837238,-2.635824,-0.6482985,0.65817267,2.6266031,-2.5500114,-0.53807992,0.77406889,2.7920563,-2.3771586,-0.49986199,0.85431087,2.9285035,22.709312,1,0.041666668,6,40,4,24,2,1,0.041666668,30,0,14.23384,12.502492,9.9222851,11.112519,10.3265,8.2009802,5.721344,7.2079082,0,0,0.75341636,9,0,-0.80310601,-0.43509543,0.070254102,2.658185,-1.1201111,-0.26995856,0.16445385,2.7764828,-0.52206045,-0.19456948,0.21506271,2.9732945,14.583333,6.2456746,2.8125,11.457793,4.843533,2.1593249,2.6426764,3,1,1,0,3.74,-4.4802098,8.5584393,0,1,22,1,4,1,0,3.267,-3.267,1.2970425,-1.2970425,0.20157628,0.21442991,43.031178,43.050026,17.294626,0,0,12.949531,0,43.406933,81.035141,0,0,5.6825762,13.703812,0,0.87570465,0.55285931,0.074518941,0.12429538,0.44714069,0.049776439,227.8179,143.82846,19.386389,32.335918,116.32536,12.949531,0.44444445,0.80000001,3.267,-3.267,0.22038567,0.26599327,0.68255901,0.41058272,0.15047638,0.31744099,0.58941728,0.16696461,177.57033,106.81467,39.147007,82.583488,153.33916,43.436481,5,0,4,0.22038567,0.26599327,1,3.5009,18.01075,6.3806901,23.862217,18.439579,3.185575,24.707413,0,90.972672,75.473625,32.21954,8.68927,23.862217,16.78553,18.01075,11.107459,2.7567475,163.68954,24.820269,32.21954,41.459999,0.49641782,5.5849624,2.8917315,8.530736,260.15381,393.39999,19.249496,0,0,5.6825762,199.84634,21.625143,24.932074,296.39398,822,37,116,0.36344165,0,0.24044429,0,0,0,0,0,0,0,0,0.60388595,1,positive
244,Clc1cc(ccc1N=N[C@H](C(=O)C)C(=O)Nc1ccccc1)-c1cc(Cl)c(N=N[C@H](C(=O)C)C(=O)Nc2ccccc2)cc1,Benzidine,Source Mulliner_Liew,87.824615,0,0,3,5,8,0,24,0,70,2,10,44,30,121.32861,1.7332658,0,0,32,2,0,26,0,6,4,0,0,1.1785347,-2.3378778,-0.65317887,0.65833694,2.4759893,-2.5279815,-0.53807992,0.80591482,2.4682128,-2.0828843,-0.41641137,0.85431087,2.7082446,37.055382,11,0.23404256,24,73,6,47,4,13,0.27659574,43,0,31.639254,25.08194,18.392305,21.396612,21.117102,14.016137,9.7021351,13.387013,2,0,0.8004747,25,0,-0.81017804,-0.407354,0.08146672,2.5635355,-1.0088388,-0.28517705,0.16445385,2.7061207,-0.46836352,-0.21605732,0.25719574,2.8637354,36.829334,18.518555,11.300625,26.651934,13.293298,8.0665741,8.0520935,10,2,0,2,6.9899998,-10.088,17.067997,0,1,26,0,4,11,4,6.9780002,-6.9780002,3.3675954,-3.3675954,0.076906286,0.096201666,38.991417,85.816444,13.399102,34.155064,6.2919211,25.899061,0,139.95166,157.20312,0,37.684158,0,54.267685,0.27378201,0.8539694,0.65559608,0.091830939,0.14603059,0.34440392,0.054199647,507.20099,389.3804,54.541466,86.732445,204.55301,32.190983,0.47999999,0.92307693,6.9780002,-6.9780002,0.081541993,0.081685297,0.76473862,0.58502853,0.12355517,0.23526137,0.4149715,0.1117062,454.20383,347.46799,73.383545,139.7296,246.46544,66.346046,13,1,4,0.081541993,0.081685297,0.45454547,8.0204,0,57.914291,103.4128,0,0,66.652031,7.0012131,288.66211,0,155.9763,17.001141,95.448868,66.652031,0,14.965151,53.41964,282.29095,21.89279,144.94931,141.78,0.28022119,6.5545888,4.3892355,10.586907,593.93341,786.41333,91.951843,0,0,11.365152,424.57059,42.816101,103.31699,629.50397,8768,68,222,0.062618218,0,0.30682886,0,0.8,1,4,1,4,1,3,9.1694469,1,positive
245,N(=C(\NCc1ccccc1)/NC)/C,Bethanidine,Source Mulliner_Liew,30.901896,1,0,0,1,1,0,6,0,28,2,3,13,9,38.028412,1.3581575,0,0,10,0,0,15,0,3,0,0,0,2.104146,-2.4651208,-0.51529074,0.5806042,2.3519189,-2.6566639,-0.41615051,0.67693818,2.413543,-2.1363802,-0.38968754,0.71253902,2.6698871,19.038105,2,0.15384616,6,28,1,13,3,4,0.30769232,21,0,9.5186615,8.0410719,6.5938582,7.3973413,6.3637033,4.2886109,2.2642369,3.2247448,0,0,0.65987545,8,0,-0.85155272,-0.38961467,0.058872797,2.2274508,-1.1789212,-0.26386139,0.13832259,2.2960649,-0.48776144,-0.1801399,0.15836635,2.5190163,11.076923,6.4533334,4.1522493,7.6699615,4.3155303,2.6950226,2.5461502,3,2,1,0,1.692,-1.467,5.4576149,0,1,7,1,1,4,0,3.2279999,-3.2279999,1.2935654,-1.2935654,0.14907874,0.27763397,85.262016,29.857702,0,32.919601,0,0,0,2.2085397,61.274521,0,0,0,5.6825762,0.27378201,0.97261178,0.3192929,0.027388232,0.027388232,0.6807071,0,211.52238,69.439415,5.956358,5.956358,148.03932,0,0.5,1,3.2279999,-3.2279999,0.17038414,0.25371748,0.5468722,0.3192929,0.027388232,0.4531278,0.6807071,0.42573956,118.93307,69.439415,5.956358,98.545662,148.03932,92.589302,4,0,1,0.17038414,0.25371748,1,1.2478,36.0215,1.8990928,0,0,3.185575,82.579903,0,88.215919,0,18.439579,5.5905399,0,16.78553,36.0215,3.185575,0,106.6555,1.8990928,65.794373,36.419998,0.6193822,4.7004399,2.852072,7.0595794,217.47874,268.61282,5.6825762,0,0,11.365152,169.34944,15.681574,17.047728,177.25099,282,14,56,0.25560877,0,0.052633345,0,0,0,0,0,0,0,0,0.30824211,0,negative
246,Oc1ccc(cc1)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1N(CCC1)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H]1N(CCC1)C(=O)[C@@H](NC(=O)[C@H]1N(CCC1)C(=O)[C@H](N)Cc1ccccc1)CCCNC(N)=N)CC(=O)N)CC(O)=O)Cc1ccccc1)CCC(O)=O)CCC(O)=O)[C@H](CC)C)CCC(O)=O)CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O,Bivalirudin,Source Liew,317.36343,0,0,3,5,35,0,18,0,293,34,69,155,71,495.34171,1.6905861,0,0,98,0,0,138,0,24,33,0,0,1.0412794,-2.6905689,-0.53605324,0.49277338,2.7550676,-2.8757348,-0.5376783,0.45805281,2.7120988,-2.4409986,-0.35446393,0.64046538,3.0082068,190.95056,69,0.43125001,18,298,27,160,7,86,0.53750002,253,0,114.99259,85.843918,60.025276,64.239723,73.303581,50.20108,30.227072,34.285927,16,0,0.79451579,65,0,-0.85064423,-0.44946593,0.079278111,3.3180256,-1.3710233,-0.4360446,0.053239908,3.227571,-0.53287125,-0.23986059,0.19305076,3.5463262,143.59297,77.267365,55.149357,107.53825,57.751846,41.164833,40.067951,57,31,0,3,-6.0819998,-12.90773,54.916241,0,1,34,0,6,70,6,39.752998,-39.752998,19.107063,-19.107063,0.014768668,0.019371523,395.02344,261.31879,61.281471,205.29987,331.25983,88.250992,0,152.95381,230.75087,0,0,0,364.93674,76.65329,0.60276359,0.38071856,0.2037109,0.39723638,0.61928141,0.19352548,1306.6282,825.29474,441.59003,861.10083,1342.4343,419.51083,0.49230769,0.969697,39.752998,-39.752998,0.016577365,0.024903782,0.42356309,0.28591409,0.2037109,0.57643694,0.71408588,0.37272602,918.16998,619.7843,441.59003,1249.5591,1547.9448,807.96906,33,0,6,0.016577365,0.024903782,1,-8.1165199,430.25955,162.92049,680.14716,318.26755,18.378317,56.605217,0,278.67654,377.3681,138.54749,53.980942,620.4176,34.758167,498.98767,74.529686,98.691559,680.97791,319.50375,133.30406,901.57001,0.10207187,8.321928,5.7981243,14.230644,2167.729,2744.2085,271.33841,0,0,132.08878,1005.2382,362.92319,615.28217,2180.3169,286334,230,752,0.4965179,0,0.98936313,1,0.5,1,3,1,3,1,4,7.9858809,0,negative
247,BrC(Cl)Cl,Bromodichloromethane,Source Mulliner_Liew,9.8367929,1,1,0,0,0,0,0,0,5,0,0,4,3,9.6096401,1.921928,0,1,1,2,0,1,0,0,0,0,0,2.3237901,-1.943104,-0.083740212,0.0028869393,2.064384,-1.8620363,0.40794176,0.75946212,2.2534306,-1.6154176,0.35648048,0.7260952,2.4336541,3.223207,0,0,0,4,0,3,2,0,0,4,0,3.5773504,4.8090982,0.57735026,0.57735026,1.7320508,2.4432008,0,0,0,0,1.6510912,2,0,-0.603239,-0.24363825,-0.15582427,1.2024328,-0.68191516,0.24035178,0.59761745,1.5674614,-0.36427891,0.20628592,0.56218529,1.6536721,4,1.3333334,0,13.916278,7.1018076,0,24.707682,0,0,1,0,1.94408,-1.6511199,2.3061967,1,1,0,1,0,0,0,0.81,-0.81,0.23751765,-0.23751765,0.68171185,0.38775507,0,4.2653861,0,3.3210309,0,0,0,0,102.78874,0,0,0,0,0,1,0.93126696,0,0,0.068733007,0,110.37516,102.78874,0,0,7.5864167,0,0.5,1,0.81,-0.81,1,0.35802469,0.038644437,0.93126696,0.93126696,0.96135557,0.068733007,0.030088572,4.2653861,102.78874,102.78874,106.10977,7.5864167,3.3210309,1,1,0,1,0.35802469,1,2.1424999,0,0,4.9103889,0,0,0,0,0,0,124.25138,2.4421,0,0,0,4.9103889,0,0,0,124.25138,0,0.95443398,2.5849626,1,3.5032582,110.37516,99.224678,0,0,0,0,102.78874,6.8746214,0,163.82899,9,0,12,0.44474006,0,0.0011459992,0,0.2,0,0,0,0,0,0,0.64588606,1,positive
248,BrC(Br)Br,Bromoform,Source Mulliner_Liew,11.576793,1,1,0,0,0,0,0,0,5,0,0,4,3,6.854753,1.3709506,0,3,1,0,0,1,0,0,0,0,0,2.3237901,-1.9556532,-0.063397124,0.0012101812,2.0489335,-1.8349867,0.47654766,0.84560001,2.3064651,-1.5548369,0.49864945,0.89270002,2.5247128,4.9632068,0,0,0,4,0,3,2,0,0,4,0,3.5773504,6.4692335,0.57735026,0.57735026,1.7320508,3.4016802,0,0,0,0,2.0172017,2,0,-0.61949897,-0.22339712,-0.15803206,1.1916428,-0.67102844,0.30561393,0.68559998,1.6389076,-0.34376577,0.35195333,0.73269999,1.7736858,4,1.3333334,0,20.068794,11.163013,0,56.007057,0,0,1,0,2.3560801,-2.30762,2.755039,1,1,0,1,0,0,0,0.69,-0.69,0.19019137,-0.19019137,0.65443832,0.33333334,0,4.2653861,0,0,0,0,0,0,130.87454,0,0,0,0,0,1,0.96843725,0,0,0.031562734,0,135.13994,130.87454,0,0,4.2653861,0,0.5,1,0.69,-0.69,1,0.33333334,0.031562734,0.96843725,0.96843725,0.96843725,0.031562734,0,4.2653861,130.87454,130.87454,130.87454,4.2653861,0,1,1,0,1,0.33333334,1,2.4547,0,0,4.0193844,0,0,0,0,0,0,137.86227,3.0569,0,0,0,4.0193844,0,0,0,137.86227,0,0.95443398,2.5849626,1,3.5032582,135.13994,125.28792,0,0,0,0,130.87454,2.3395443,0,252.731,9,0,12,0.35650328,0,0.0008146133,0,0.2,0,0,0,0,0,0,0.55731791,1,positive
249,BrC1=C(N=C(NC1=O)N)c1ccccc1,Bropirimine,Source Mulliner_Liew,30.086344,1,1,0,0,2,0,6,0,23,2,4,15,9,42.067757,1.8290329,0,1,10,0,0,8,0,3,1,0,0,2.0037322,-2.2959342,-0.60867673,0.66007692,2.2873034,-2.6358111,-0.49961731,0.76432365,2.3559895,-1.9408821,-0.46317148,0.84306151,2.6356862,12.313656,1,0.0625,6,24,3,16,2,1,0.0625,15,0,10.836499,9.2835245,5.3867512,6.4222851,7.1815405,5.0826769,2.6606836,3.8164966,0,0,0.95937628,7,0,-0.82694066,-0.43775332,0.072989888,2.1962385,-1.3710364,-0.32845706,0.17044601,2.2910182,-0.42830321,-0.20415922,0.32034048,2.5295451,11.484375,4.8884296,2.5714285,8.8308115,3.6818438,1.9040316,2.167578,4,3,1,0,2.177,-3.8395901,6.0212703,0,1,12,1,2,1,0,3.391,-3.391,1.47281,-1.47281,0.18157221,0.25077346,2.2085397,28.026482,2.2522078,25.857038,15.681574,12.949531,0,43.624847,61.274521,0,0,5.6825762,13.703812,6.6511192,0.74912554,0.60086972,0.11948621,0.25087443,0.39913025,0.13138823,163.24364,130.93687,26.037508,54.668613,86.975372,28.631105,0.42857143,0.75,3.391,-3.391,0.18165733,0.25066352,0.63046753,0.60086972,0.11948621,0.36953247,0.39913025,0.25004625,137.3866,130.93687,26.037508,80.52565,86.975372,54.488144,4,0,2,0.18165733,0.25066352,1,1.1946,50.90794,7.1578765,23.862217,0,3.185575,19.840633,0,90.972672,0,45.954094,6.20541,23.862217,16.78553,18.01075,6.2406793,35.653934,88.215919,7.1578765,45.954094,67.480003,0.59002918,5,2.6460435,7.5311775,217.91225,277.36563,19.249496,0,0,23.425066,133.82762,28.631105,42.674564,266.09799,348,22,76,0.10673989,0,0.051396299,0,0.2,0,0,0,0,0,0,0.35813621,1,positive
250,BrC1=CN([C@@H]2O[C@H](CO)[C@@H](O)C2)C(=O)NC1=O,Broxuridine,Source Liew,32.434723,0,0,2,3,5,0,0,0,28,3,8,17,7,54.413223,1.9433295,0,1,9,0,0,11,0,2,5,0,0,1.9884326,-2.5201674,-0.5935027,0.62306511,2.7554321,-2.6709402,-0.54954201,0.58042949,2.6406484,-2.3156667,-0.38682798,0.85974127,2.9640851,19.787277,2,0.11111111,0,29,3,18,4,2,0.11111111,26,0,12.576985,10.253962,5.2236147,5.585422,8.0240755,5.7728181,2.0967534,2.2996597,3,0,1.04703,9,0,-0.80061454,-0.46385327,0.11386321,2.5072196,-1.1698304,-0.44247946,0.11244078,2.431483,-0.5268696,-0.22927792,0.2499765,2.73281,13.432098,5.3254437,2.7128029,12.420133,4.8987398,2.4851644,3.5789998,7,3,1,0,-0.95599997,-1.43504,5.9654198,0,1,11,1,2,3,0,4.1700001,-4.1700001,2.2326584,-2.2326584,0.14842242,0.17574012,33.978001,47.700745,14.300869,8.6190128,20.648346,12.949531,17.440542,43.624847,0,0,0,13.566921,13.703812,18.038837,0.60605383,0.36363366,0.18526106,0.39394614,0.63636631,0.20868509,148.22348,88.934418,45.30957,96.347992,155.63705,51.038418,0.44444445,0.80000001,4.1700001,-4.1700001,0.16546762,0.16306955,0.43115157,0.43210411,0.18526106,0.56884843,0.56789589,0.38358736,105.44737,105.68034,45.30957,139.12408,138.89113,93.814522,5,0,2,0.16546762,0.16306955,1,-0.75730002,68.781204,13.213054,53.839226,20.926258,0,3.0551045,0,17.214357,18.868406,69.816307,5.8758302,58.724319,53.894768,18.01075,22.032225,0,36.082764,31.014997,45.954094,99.099998,0.54234898,5.1699252,2.8886442,7.8820791,244.57147,293.30585,29.637598,0,0,5.6825762,120.96057,43.339603,62.454014,307.10001,505,26,88,0.026041986,0,0.032241855,0,0.2,0,0,0,0,0,0,0.25828385,1,positive
251,Clc1ccc(cc1)[C@H](N1CCN(CC1)Cc1ccc(cc1)C(C)(C)C)c1ccccc1,Buclizine,Source Mulliner_Liew,75.664169,0,0,2,3,2,0,18,0,64,0,2,31,29,80.929054,1.2645165,0,0,28,1,0,33,0,2,0,0,0,1.2750258,-2.778466,-0.55381238,0.58136535,2.6771882,-2.8596413,-0.41675064,0.80591482,2.6831796,-2.4909866,-0.38946486,0.85431087,2.9579027,40.45583,5,0.14705883,18,67,0,34,4,6,0.17647059,49,0,21.846724,19.646759,17.618437,19.692024,14.897998,11.640606,9.2343216,11.946073,1,0,0.67559409,16,0,-0.85037911,-0.37709451,0.058650553,2.9015925,-0.94844717,-0.26386139,0.16445385,2.98124,-0.52213603,-0.17956571,0.19305076,3.1715646,24.134949,10.950521,6.5333333,19.910196,8.9725676,5.3267045,5.7627606,2,0,1,1,7.2680001,-7.59273,13.180949,0,1,24,1,4,8,1,4.322,-4.323,1.7008848,-1.7008848,0.037166379,0.17387527,151.52371,62.861366,0,0,0,0,0,33.343967,220.62892,0,0,0,0,0,1,0.54226238,0,0,0.45773765,0,468.35797,253.97289,0,0,214.38507,0,0.5,1,4.322,-4.323,0.12887552,0.18736988,0.85244709,0.42217678,0,0.14755292,0.57782322,0.14755292,399.25037,197.72986,0,69.107582,270.62811,69.107582,8,0,4,0.12887552,0.18736988,0.54838711,6.9066,0,6.2486277,0,73.758316,12.7423,0,3.5006065,229.36139,3.9819686,157.56627,13.2045,0,6.2486277,0,20.224874,0,247.80098,73.758316,139.12669,6.48,0.36875206,6.0874629,3.8108172,9.5913448,468.35797,640.9751,0,0,0,0,444.86871,0,0,433.039,3008,48,164,0.068580061,0,0.46477595,0,0.8,1,0,0,0,0,1,1.333356,0,negative
252,O[C@@H]1C\C(=C\C=C/2\[C@@H]3CC[C@H]([C@@H](CCCC(O)(C)C)C)[C@]3(CCC\2)C)\C(CC1)=C,Calcifediol,Source Liew,78.462891,0,0,2,3,2,0,0,0,73,2,4,29,27,81.260239,1.1131539,0,0,27,0,0,44,0,0,2,0,0,1.548306,-2.8432348,-0.44291615,0.46905759,2.8979044,-2.7432024,-0.32630768,0.47748065,3.0054979,-2.5852504,-0.25355315,0.64595574,3.1595361,48.101109,6,0.19354838,0,75,3,31,8,6,0.19354838,72,0,21.233841,19.343811,18.449383,19.233841,13.59899,12.08176,11.599955,12.521641,5,0,0.63480401,15,0,-0.80938548,-0.33040026,-0.070506617,3.2236414,-0.87520808,-0.26350579,-0.0084598418,3.3383443,-0.54123974,-0.14084764,0.12333418,3.4563563,23.658689,9.6465025,5.8257928,21.757544,8.8437777,5.3287897,6.6351342,2,2,1,1,6.0580001,-8.29916,12.100142,0,1,19,1,3,9,1,2.5120001,-2.5120001,1.8538744,-1.8538744,0.11334897,0.21115449,157.81927,26.231859,0,0,20.648346,0,0,118.01572,106.12614,0,0,0,0,15.535081,0.91857481,0.53935564,0.034959283,0.081425168,0.46064436,0.046465889,408.19299,239.67693,15.535081,36.183426,204.69949,20.648346,0.46666667,0.875,2.5120001,-2.5120001,0.15923567,0.27070063,0.85238153,0.15521026,0.090114795,0.14761846,0.84478974,0.057503667,378.77826,68.971779,40.044888,65.59816,375.40463,25.553274,8,0,3,0.15923567,0.27070063,0,6.7339001,50.770454,0,6.4686494,0,13.232388,9.5567245,0,35.286369,207.55246,165.40485,12.26486,0,50.770454,13.232388,16.025373,0,242.83882,0,165.40485,40.459999,0.3796615,5.9541965,3.697897,9.4041739,444.3764,631.13495,0,0,0,0,374.26242,0,27.133842,400.647,2450,46,154,0.53939229,1,0.33949086,0,0.8,1,0,0,0,0,2,1.6788832,0,negative
253,O[C@H]1C[C@H](O)C\C(=C\C=C/2\[C@@H]3CC[C@H]([C@@H](\C=C\[C@@H](O)C4CC4)C)[C@]3(CCC\2)C)\C1=C,Calcipotriene,Source Liew,76.597717,0,0,2,3,3,0,0,0,70,3,6,30,27,83.035835,1.1862262,0,0,27,0,0,40,0,0,3,0,0,1.3244742,-2.8224924,-0.48033261,0.59260148,2.8893518,-2.7213972,-0.5272367,0.6045506,2.9955986,-2.5622463,-0.39033568,0.6613065,3.1513872,43.728279,5,0.15151516,0,73,4,33,4,5,0.15151516,69,0,21.465891,18.763561,17.421921,18.465891,14.29155,12.105949,11.331352,12.559499,7,0,0.6656574,15,0,-0.80273944,-0.35457191,0.093752295,3.1717627,-0.88028026,-0.32401714,0.06035088,3.2784612,-0.53872883,-0.21215485,0.1523366,3.411078,23.168043,9.469388,4.7155271,20.789547,8.4641781,4.2033434,5.8655472,3,3,1,1,4.4439998,-7.1427498,12.065291,0,1,23,1,4,8,1,4.3629999,-4.3629999,2.182013,-2.182013,0.096347734,0.17936063,128.13213,53.10326,0,0,30.972517,0,0,74.027588,111.02478,0,0,0,0,23.30262,0.87094641,0.49541932,0.055408172,0.12905356,0.50458068,0.073645391,366.28775,208.35498,23.30262,54.275139,212.2079,30.972517,0.46666667,0.875,4.3629999,-4.3629999,0.11757965,0.15585606,0.71940094,0.28212607,0.17196533,0.28059903,0.71787393,0.1086337,302.55334,118.65175,72.322235,118.00954,301.91113,45.687305,8,0,4,0.11757965,0.15585606,0,5.0906,76.155678,0,19.405949,0,17.643185,9.5567245,0,70.572739,169.81564,98.752823,12.17604,0,76.155678,17.643185,28.962673,0,240.38838,0,98.752823,60.689999,0.37824166,6.044394,3.7093575,9.5056562,420.5629,619.85938,0,0,0,0,334.57111,0,40.700764,412.61398,2653,51,164,0.18004532,0,0.32022098,0,0.9,1,2,1,1,0,2,4.4002662,0,negative
254,O[C@H]1C[C@H](O)C\C(=C\C=C/2\[C@@H]3CC[C@H]([C@@H](CCCC(O)(C)C)C)[C@]3(CCC\2)C)\C1=C,Calcitriol,Source Liew,79.264893,0,0,2,3,3,0,0,0,74,3,6,30,27,86.147705,1.1641582,0,0,27,0,0,44,0,0,3,0,0,1.5604447,-2.8432302,-0.43226346,0.51695698,2.8979089,-2.7432623,-0.39903066,0.46579477,3.0054893,-2.585252,-0.32691637,0.62992656,3.1595385,48.101109,6,0.1875,0,76,3,32,8,6,0.1875,73,0,22.104084,19.661266,18.319626,19.104084,14.009674,12.183329,11.443324,12.354974,6,0,0.65135831,15,0,-0.80938274,-0.32133833,0.003613305,3.2290392,-0.87889057,-0.28832152,-0.0090639303,3.3386133,-0.5412395,-0.18573529,0.12476907,3.4612339,24.638672,9.8680553,5.8800001,22.724497,9.0750866,5.3964286,6.8742256,3,3,1,1,5.3969998,-7.9012499,12.254183,0,1,19,1,3,9,1,3.1919999,-3.1919999,2.1593516,-2.1593516,0.097358868,0.18124294,157.98982,35.402172,0,0,30.972517,0,0,102.82162,103.91759,0,0,0,0,23.30262,0.88055813,0.50624698,0.05128146,0.11944185,0.49375302,0.0681604,400.13123,230.04184,23.30262,54.275139,224.36452,30.972517,0.46666667,0.875,3.1919999,-3.1919999,0.13095239,0.21303259,0.80503178,0.16887817,0.10521954,0.19496822,0.8311218,0.089748688,365.81155,76.739319,47.812428,88.594803,377.66705,40.782375,8,0,3,0.13095239,0.21303259,0,5.7047,76.155678,0,12.937299,0,13.232388,9.5567245,0,35.286369,188.68405,165.40485,12.40384,0,76.155678,13.232388,22.494022,0,223.97043,0,165.40485,60.689999,0.37005648,6,3.71997,9.5034618,454.40637,639.65717,0,0,0,0,366.91245,0,40.700764,416.646,2677,49,160,0.23068261,0,0.36345568,0,0.9,1,2,1,1,0,2,4.4941382,0,negative
255,O(C(O[C@@H](OC(=O)c1c2n(Cc3ccc(cc3)-c3ccccc3-c3nn[nH]n3)c(OCC)nc2ccc1)C)=O)C1CCCCC1,Candesartan cilexetil,Source Mulliner_Liew,92.162964,0,0,3,5,7,0,26,0,79,2,9,45,28,127.54039,1.6144353,0,0,33,0,0,34,0,6,6,0,0,1.0356488,-2.7604976,-0.55426002,0.60574514,2.7284689,-2.6759684,-0.46019495,0.71514058,2.8357363,-2.5202756,-0.40901497,0.81326735,2.9677758,50.709038,10,0.2,27,84,2,50,3,13,0.25999999,55,0,31.174788,25.14086,19.955301,22.233475,21.995535,15.12285,10.597241,13.275188,1,0,0.75950938,22,0,-0.81273699,-0.40215802,0.061936256,2.7935131,-0.96363872,-0.30505058,0.14249566,2.8969486,-0.52835894,-0.18945108,0.19305076,3.0699043,34.848,17.088007,8.9739857,25.812899,12.565571,6.5648193,7.2078619,12,1,0,3,8.2410002,-10.05424,16.834408,0,1,33,0,6,12,5,6.6360002,-6.6360002,3.5019228,-3.5019228,0.11680651,0.089845479,70.45472,121.16775,0,11.154908,37.250118,14.708499,20.958479,99.192909,136.39807,18.842079,7.6138182,19.249496,21.07819,2.503756,0.80063045,0.52513367,0.073774457,0.19936955,0.47486633,0.12559509,464.82425,304.87833,42.831444,115.74854,275.69446,72.917099,0.5,1,6.6360002,-6.6360002,0.13110307,0.10654008,0.64471823,0.37643006,0.12889516,0.3552818,0.62356991,0.22638664,374.30585,218.54506,74.833023,206.26695,362.02774,131.43391,11,0,6,0.13110307,0.10654008,1,6.5854998,10.999887,86.099907,64.535301,20.926258,30.233366,0,0,210.24794,94.342026,113.3396,16.45752,80.724098,79.55101,16.540485,25.752075,16.172918,306.85663,38.47504,66.652031,143.34,0.28376898,6.643856,4.2007432,10.685604,580.57281,804.03351,55.396961,0,0,0,387.01111,89.021606,77.977501,610.67096,8290,71,238,0.06258662,0,0.94387317,1,1,1,4,1,4,1,4,10.00646,1,positive
256,O=C1NCCCCC1,Caprolactam,Source Mulliner_Liew,19.796722,1,1,0,0,1,0,0,0,19,1,2,8,5,27.1471,1.4287947,0,0,6,0,0,11,0,1,1,0,0,2.1862319,-2.5906124,-0.50841349,0.41134283,2.6407983,-2.6233492,-0.4881483,0.36741865,2.7203708,-2.3506279,-0.3056367,0.54835534,2.8939674,13.643277,0,0,0,19,1,8,2,0,0,18,0,5.8199911,4.9437823,4.0355339,4.112884,3.8938468,3.161231,2.3535533,2.4082482,0,0,0.6898275,4,0,-0.84220076,-0.41425866,0.058280326,2.293083,-1.161287,-0.30750757,0.015866859,2.3339944,-0.52904469,-0.2218979,0.15596657,2.5179372,6.125,3.1111112,2.2222223,5.0169683,2.4653492,1.7102652,1.5460724,2,1,1,0,0.479,-0.39918,3.262002,0,1,7,1,1,2,0,1.3,-1.3,0.76025122,-0.76025122,0.29064605,0.4681946,64.547501,0,0,8.6190128,12.949531,0,0,17.402626,8.701313,0,0,0,13.566921,0.13689101,0.78833753,0.31612572,0.10882623,0.21166249,0.68387425,0.10283625,99.270454,39.807751,13.703812,26.653343,86.116043,12.949531,0.25,0.33333334,1.3,-1.3,0.43769231,0.56153846,0.61512691,0.10882623,0.10882623,0.38487309,0.89117378,0.27604687,77.459114,13.703812,13.703812,48.46468,112.21998,34.760868,3,0,1,0.43769231,0.56153846,1,0.67659998,18.01075,5.2587838,23.862217,18.439579,0,0,0,0,75.473625,0,3.1477699,23.862217,0,18.01075,0,0,75.473625,23.698362,0,29.1,0.8112781,4,1.8409746,5.6718197,125.92379,164.041,13.566921,0,0,5.6825762,83.533485,12.949531,19.249496,113.16,61,9,34,0.27649149,0,0.0091404011,0,0,0,0,0,0,0,0,0.2856319,1,positive
257,ClC(Cl)(SN1C(=O)[C@H]2[C@@H](CC=CC2)C1=O)C(Cl)Cl,Captafol,Source Mulliner_Liew,37.925137,0,0,2,2,2,0,0,0,27,0,2,18,10,56.633358,2.0975318,0,0,10,4,0,9,0,1,2,0,1,2.094727,-2.5998642,-0.55877614,0.45445266,2.7544243,-2.576133,-0.4697676,0.69818717,2.7422125,-2.3723145,-0.370343,0.72216398,3.0020566,17.694862,3,0.15789473,0,28,3,19,4,3,0.15789473,25,0,13.499636,12.824994,5.8009648,6.2151785,8.3430414,7.6244431,3.1656852,3.6051717,2,0,1.0561001,8,0,-0.76439464,-0.41593295,0.019634817,2.5297809,-0.95633924,-0.32524315,0.26220408,2.5633175,-0.51129073,-0.1912525,0.4253,2.7970672,14.409972,5.1747918,2.6592798,17.885433,6.5053215,3.3745451,6.4639168,3,0,1,0,2.8867199,-4.2823,7.5301528,1,1,10,1,2,3,0,3.2260001,-3.2260001,1.3516295,-1.3516295,0.1805698,0.20078097,48.945744,12.796158,0,3.2773626,25.899061,0,0,17.402626,83.673698,59.163895,0,0,27.133842,0,0.80943459,0.67329925,0.097501196,0.19056541,0.32670072,0.093064211,225.25949,187.37407,27.133842,53.032902,90.918327,25.899061,0.5,1,3.2260001,-3.2260001,0.25108492,0.1766894,0.20047656,0.69468254,0.69468254,0.79952341,0.30531746,0.1048409,55.7911,193.32486,193.32486,222.50128,84.967522,29.176424,4,1,2,0.25108492,0.1766894,0.44444445,3.5209,0,12.036128,52.765293,0,8.8215923,0,0,35.286369,37.736813,188.57559,7.473,47.724434,1.5185606,8.8215923,5.0408592,0,73.023178,10.517568,188.57559,37.380001,0.52150291,5.2479277,2.8379924,8.0647888,278.29239,330.52264,27.133842,0,0,0,185.97885,56.083443,27.133842,349.065,567,30,96,0.19852622,0,0.029929342,0,0,0,0,0,0,0,0,0.22845556,1,positive
258,O(CCNC[C@@H](O)COc1c2c3c([nH]c2ccc1)cccc3)c1ccccc1OC,Carvedilol,Source Mulliner_Liew_Chen,64.984619,0,0,3,4,5,0,19,0,56,3,8,30,24,82.961342,1.4814526,0,0,24,0,0,26,0,2,4,0,0,1.1163772,-2.6110396,-0.58856338,0.62622833,2.579864,-2.8163834,-0.55290097,0.7215299,2.4664865,-2.3608263,-0.42727703,0.78831851,2.8146868,35.491383,10,0.30303031,21,59,0,33,7,10,0.30303031,38,0,20.760939,16.928589,14.25663,16.225405,14.758351,10.028491,6.9652143,9.4326534,1,0,0.71997577,17,0,-0.85280329,-0.41477191,0.0635285,2.6202829,-1.1539972,-0.36283547,0.14995638,2.7239087,-0.51948726,-0.21115829,0.17295092,2.9083216,23.168043,11.743802,6.0810113,17.71376,8.8902969,4.5711389,5.2493534,6,3,1,0,3.97474,-5.0313401,11.752199,1,1,21,1,4,10,0,4.619,-4.6230001,2.5942392,-2.5942392,0.080922194,0.14965378,86.260033,124.30836,25.536053,8.6190128,10.324173,0,0,61.274521,73.529427,0,0,0,0,15.55259,0.93617046,0.37088057,0.038363174,0.063829541,0.6291194,0.025466369,379.5274,150.35654,15.55259,25.876762,255.04764,10.324173,0.47058824,0.8888889,4.619,-4.6230001,0.086598828,0.19467878,0.68138534,0.40359414,0.03802551,0.31861469,0.59640586,0.28058916,276.23645,163.61874,15.4157,129.16772,241.78543,113.75202,9,0,4,0.086598828,0.19467878,1,3.7379999,76.395638,0,23.254179,78.731674,0,35.383869,0,203.50923,0,15.730285,11.86652,0,58.384892,34.79628,22.198933,9.4342031,194.07503,78.731674,35.383869,75.739998,0.37824166,6.044394,3.9227822,9.4690714,405.40417,564.57733,7.5112681,0,0,5.6825762,345.91809,0,32.44334,406.48199,3062,45,154,0.2327511,0,0.62613696,1,0.9,1,0,0,1,0,2,2.758888,1,positive
259,ClC=1CS[C@H]2N(C=1C(O)=O)C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1,Cefaclor,Source Mulliner_Liew_Chen,47.323101,0,0,3,5,5,0,6,0,38,4,9,24,14,74.760033,1.9673692,0,0,15,1,0,14,0,3,4,0,1,1.5845311,-2.6783683,-0.62969315,0.66861045,2.73317,-2.8961098,-0.52812922,0.76191199,2.6056423,-2.3966935,-0.43034241,0.82445055,3.0127168,22.858898,4,0.15384616,6,40,4,26,3,5,0.1923077,30,0,17.430357,13.881069,8.3259087,9.4387932,11.413591,8.5170746,3.9635956,5.2247448,3,0,0.88779908,12,0,-0.82397193,-0.43268073,0.094035968,2.5500913,-1.3374544,-0.38489625,0.15566365,2.5196152,-0.52870154,-0.22616273,0.23011757,2.8300655,18.781065,7.7091413,3.6183696,15.760539,6.4170837,2.9944053,4.2140288,7,4,1,0,0.83999997,-3.85728,9.0267649,0,1,15,1,3,4,0,5.8800001,-5.8800001,2.603786,-2.603786,0.11870711,0.13080788,19.208147,38.642834,35.351521,8.6190128,23.273705,12.949531,14.708499,2.2085397,90.856468,19.760618,0,0,40.700764,14.555551,0.6690262,0.52388871,0.17222647,0.33097383,0.47611126,0.15874735,214.64714,168.08194,55.256313,106.18805,152.75325,50.931732,0.5,1,5.8800001,-5.8800001,0.12006803,0.16836734,0.45798644,0.52388871,0.23381765,0.54201359,0.47611126,0.30819592,146.93817,168.08194,75.01693,173.89702,152.75325,98.880089,6,0,3,0.12006803,0.16836734,1,0.71679997,50.90794,21.387344,77.915749,42.61879,3.185575,6.2573543,0,88.215919,3.9819686,71.368187,8.9019899,71.586647,3.1243138,43.395977,19.753994,32.897186,88.215919,35.496597,71.368187,112.73,0.43739632,5.7004399,3.3900189,8.8684988,320.83517,414.29755,27.133842,0,0,5.6825762,181.67215,40.607563,77.692749,367.81299,1383,39,128,0.011179101,0,0.1050497,0,0,0,0,0,0,0,0,0.1162288,1,positive
260,s1c(nnc1SCC=1CS[C@@H]2N(C=1C(O)=O)C(=O)[C@H]2NC(=O)Cn1nnnc1)C,Cefazolin,Source Mulliner_Liew_Chen,54.683102,0,0,2,4,9,0,10,0,43,3,12,29,13,89.968559,2.0922921,0,0,14,0,0,14,0,8,4,0,3,1.3038719,-2.6881762,-0.49225745,0.48590556,2.7360981,-2.893873,-0.48788774,0.53498578,2.6241455,-2.4024169,-0.29759485,0.81448442,3.0203204,30.958899,7,0.21875,10,46,4,32,3,8,0.25,32,0,20.543242,17.330059,8.3533716,9.02458,13.935561,11.11885,2.6826687,3.1354284,2,0,0.95560467,16,0,-0.82438189,-0.48027197,0.036099527,2.5863404,-1.1646148,-0.45546797,0.10828739,2.5604115,-0.52907574,-0.22984263,0.30161285,2.8766818,22.203125,9.6465025,4.9240375,19.049711,8.2289276,4.1826549,5.4054723,12,2,1,1,-0.85399997,-3.9619501,10.717241,0,1,19,0,4,7,2,5.9310002,-5.9299998,2.7751937,-2.7751937,0.11096103,0.12274434,59.888065,27.713219,53.66217,8.6190128,43.034321,12.949531,14.708499,47.275223,0,48.942276,18.842079,0,40.700764,7.9044313,0.68952304,0.42594457,0.1264971,0.31047699,0.57405543,0.18397987,264.94205,163.66476,48.605194,119.29755,220.57481,70.692352,0.5,1,5.9310002,-5.9299998,0.11903558,0.11045531,0.36296239,0.39433262,0.34290478,0.63703763,0.60566735,0.29413283,139.46452,151.5182,131.75758,244.77507,232.72139,113.01748,8,0,4,0.11903558,0.11045531,0.48275861,-0.36967999,18.01075,106.23391,77.915749,59.852356,0.92957383,5.9423227,0,16.78553,0,147.48236,10.30785,71.586647,87.970879,43.395977,13.200993,0,35.225109,52.73016,129.04279,156.09,0.38828552,6,3.7308617,9.4040966,384.23959,475.63184,81.715965,0,0,5.6825762,188.16946,65.398079,114.53239,454.51599,2468,41,156,0.046428364,0,0.084099859,0,0,0,0,0,0,0,0,0.13052823,1,positive
261,s1cnc(C)c1\C=C/C=1CS[C@H]2N(C=1C(OCOC(=O)C(C)(C)C)=O)C(=O)[C@H]2NC(=O)\C(=N/OC)\c1nc(sc1)N,Cefditoren pivoxil,Source Liew,83.584206,0,0,2,4,7,0,10,0,69,2,9,41,21,130.86971,1.8966622,0,0,25,0,0,28,0,6,7,0,3,1.4078333,-2.679244,-0.38019606,0.45043051,2.7310452,-2.8916881,-0.32937947,0.52630413,2.6673174,-2.3949428,-0.16215232,0.72878474,3.0134206,51.649796,9,0.20454545,10,72,7,44,4,13,0.29545453,55,0,29.896612,25.276493,15.878315,17.248194,19.416941,14.965318,5.6749206,6.8323517,2,0,0.85574591,17,0,-0.82295483,-0.38718629,-0.015048814,2.7235205,-1.3345569,-0.33555403,0.10739417,2.7142103,-0.5287438,-0.16737828,0.24528179,3.0062079,33.884296,14.853516,8.1859407,28.748648,12.548185,6.894228,8.7986183,13,3,0,2,1.95,-5.9970798,15.674189,1,1,21,0,4,10,2,8.0480003,-8.0480003,4.0334358,-4.0334358,0.0775631,0.083489902,77.092331,91.783081,32.205559,76.041077,0,40.607563,14.708499,39.678196,99.168404,30.64588,0,5.6825762,77.511253,0.13689101,0.76310277,0.43198344,0.14238207,0.23689723,0.56801653,0.094515152,446.61453,252.8232,83.330719,138.64677,332.43811,55.316059,0.47058824,0.8888889,8.0480003,-8.0480003,0.087723657,0.10984095,0.48931846,0.33938986,0.19474481,0.51068151,0.66061014,0.31593671,286.37915,198.63174,113.9766,298.88214,386.62955,184.90553,9,1,4,0.087723657,0.10984095,1,2.29812,50.90794,65.460617,134.99651,40.217678,6.8718963,60.726051,0,48.846378,17.643185,228.57973,15.45131,128.6674,56.095234,18.01075,19.143314,0.50074643,81.743568,86.626106,263.46283,175.39999,0.29629606,6.4594316,3.9409695,10.447659,585.26129,725.36951,76.518097,0,0,23.425066,343.90271,114.40056,99.943161,620.73199,6137,63,216,0.043568142,0,0.79342246,1,0.2,0,3,1,4,1,3,8.0369902,1,positive
262,s1cc(nc1N)/C(=N\OCC(O)=O)/C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O,Cefixime,Source Mulliner_Liew,55.075893,0,0,3,5,8,0,5,0,45,6,14,30,12,91.268906,2.028198,0,0,16,0,0,15,0,5,7,0,2,1.631691,-2.6785083,-0.58418649,0.64287722,2.7299635,-2.8915577,-0.60106552,0.63909405,2.6065083,-2.3936515,-0.39558619,0.87605053,3.0124371,30.006105,8,0.25,5,47,7,32,3,9,0.28125,35,0,21.999271,16.734871,8.9307213,10.17928,14.23929,10.145868,3.3147137,4.3400998,2,0,0.9269498,14,0,-0.82285821,-0.4766908,0.12131541,2.5608795,-1.3345573,-0.445952,0.14413682,2.5072868,-0.52853942,-0.24316289,0.31030253,2.8502533,24.638672,10.744802,5.5067639,19.737278,8.5375423,4.3503599,5.6169281,12,5,1,1,-0.373,-4.0542698,10.61438,1,1,16,0,3,8,2,8.033,-8.033,3.6264162,-3.6264162,0.084994517,0.092860594,19.208147,53.989265,32.205559,50.030476,20.648346,40.607563,14.708499,2.2085397,48.787136,30.64588,0,11.584935,60.918804,15.671971,0.59089249,0.42325741,0.21977165,0.40910751,0.57674259,0.18933585,237.075,169.81726,88.175713,164.14012,231.39786,75.964409,0.5,1,8.033,-8.033,0.087887466,0.11004606,0.26047871,0.47250932,0.35173863,0.73952132,0.52749068,0.38778266,104.50799,189.57788,141.12286,296.70712,211.63724,155.58427,7,1,3,0.087887466,0.11004606,1,-0.54479998,50.90794,48.675087,112.99673,88.930275,2.7567475,25.342184,0,33.459194,0,96.09877,10.65337,106.66763,39.309704,68.781204,15.028167,0.50074643,66.356384,66.925064,95.598022,184.50999,0.37005648,6,3.6058204,9.5354633,401.21512,489.19153,43.701679,0,0,23.425066,173.34857,81.084595,121.39443,453.45599,2560,46,156,0.035648841,0,0.38025442,0,0.1,0,0,0,0,0,0,0.51590323,1,positive
263,s1cc(nc1N)/C(=N/OC)/C(=O)N[C@H]1[C@H]2SCC(CSc3nnnn3C)=C(N2C1=O)C(O)=O,Cefmenoxime,Source Mulliner_Liew,62.10548,0,0,3,5,9,0,10,0,50,4,13,33,13,103.81209,2.0762417,0,0,16,0,0,17,0,9,5,0,3,1.3550862,-2.6847401,-0.4893581,0.57752609,2.7344048,-2.8932638,-0.48441806,0.52785337,2.6219556,-2.3985066,-0.30298904,0.7863313,3.0193021,35.494518,8,0.22222222,10,53,5,36,3,9,0.25,38,0,23.697941,19.608551,9.6462641,10.472174,15.811769,12.113611,2.6177905,3.2247448,2,0,0.94106883,16,0,-0.82316399,-0.44995847,0.053459816,2.619658,-1.3345556,-0.41872719,0.10323628,2.5819619,-0.52878338,-0.22152711,0.28382602,2.9131832,26.074074,11.372781,5.5555553,21.870319,9.4841776,4.613512,6.2855148,14,4,0,2,-1.212,-4.5108199,12.052576,1,1,20,0,4,8,2,7.5430002,-7.5430002,3.3702631,-3.3702631,0.091369234,0.099918358,74.451141,70.456146,32.205559,35.079182,23.490797,25.899061,14.708499,28.527546,33.991585,40.066917,0,5.6825762,53.254242,7.9044313,0.70622748,0.38012245,0.1499632,0.29377252,0.61987758,0.14380932,314.77808,169.42729,66.841248,130.93961,276.29041,64.098358,0.5,1,7.5430002,-7.5430002,0.093596712,0.11719475,0.26025489,0.39493254,0.31866995,0.73974514,0.60506749,0.42107517,116.00021,176.02841,142.03683,329.71747,269.68927,187.68065,8,1,4,0.093596712,0.11719475,0.54545456,-0.51059997,50.90794,92.450172,89.134506,59.852356,2.7567475,61.419132,0,15.81601,0,129.1147,11.95619,82.805412,90.830254,44.089058,15.028167,0.50074643,48.7132,55.486908,163.99782,190.81,0.3512581,6.1699252,3.7950449,9.7919512,445.71768,543.60315,79.441727,0,0,23.425066,213.17622,79.542717,130.00063,511.56799,3413,51,176,0.0071015079,0,0.34123376,0,0,0,0,0,0,0,0,0.34833527,1,positive
264,s1c(CC(O)=O)c(nc1SCC=1CS[C@H]2N(C=1C(O)=O)C(=O)[C@H]2NC(=O)\C(=N/OC)\c1nc(sc1)N)C,Cefodizime,Source Liew,72.349861,0,0,3,5,9,0,10,0,57,6,15,37,18,116.43635,2.042743,0,0,20,0,0,20,0,6,7,0,4,1.3216656,-2.6849272,-0.51918381,0.53089303,2.73421,-2.8932557,-0.50425661,0.58450913,2.623502,-2.3984475,-0.3210631,0.85178393,3.0193496,41.352139,10,0.25,10,60,6,40,3,11,0.27500001,44,0,26.852642,22.554224,11.853372,12.911331,17.599463,14.175981,4.0748973,4.9519253,2,0,0.93216068,19,0,-0.82319385,-0.48247427,0.03062842,2.6501002,-1.3345559,-0.40917838,0.13221928,2.6457293,-0.52878177,-0.22315879,0.32079324,2.9517016,29.969999,13.109393,6.8402367,26.659695,11.622047,6.0494232,8.3740606,13,5,0,2,0.55000001,-6.03304,14.024865,1,1,20,0,4,10,2,8.7919998,-8.7919998,3.954025,-3.954025,0.077879719,0.085166678,75.144089,81.107826,32.205559,54.839802,20.648346,40.607563,14.708499,20.956217,18.415567,50.406498,0,5.6825762,72.503738,15.671971,0.66231203,0.3651565,0.18663475,0.33768797,0.63484347,0.15105323,333.07556,183.63657,93.858284,169.82269,319.26169,75.964409,0.47368422,0.89999998,8.7919998,-8.7919998,0.080300272,0.10054595,0.31967485,0.40646419,0.29125836,0.68032515,0.59353584,0.38906679,160.76393,204.41013,146.47333,342.13431,298.48813,195.661,10,1,4,0.080300272,0.10054595,0.5945946,0.99869001,50.90794,65.460617,112.99673,85.237579,6.8718963,79.59446,0,15.81601,0,160.82121,13.86737,106.66763,56.095234,68.781204,19.143314,0.50074643,67.581604,63.232372,195.70435,197.39999,0.32120815,6.321928,4.0037584,10.111979,502.89825,627.22986,49.384254,0,0,23.425066,265.79016,81.084595,127.077,584.67902,4854,57,196,0.0025957548,0,0.36303046,0,0.4,0,1,0,0,0,0,1.7656262,1,positive
265,s1cc(nc1N)/C(=N/OC)/C(=O)N[C@@H]1[C@@H]2SCC(COC(=O)C)=C(N2C1=O)C(O)=O,Cefotaxime,Source Liew,56.409481,0,0,3,5,7,0,5,0,47,4,11,30,12,94.31768,2.0067592,0,0,16,0,0,17,0,5,7,0,2,1.6234859,-2.6840024,-0.48805711,0.57758713,2.7354264,-2.893697,-0.48425424,0.52790397,2.6121321,-2.4002705,-0.3029882,0.77570564,3.0171263,34.108521,7,0.21875,5,49,6,32,3,9,0.28125,38,0,21.999271,17.411449,9.6462641,10.472174,14.23929,10.33771,3.1177905,3.8020952,2,0,0.91601431,15,0,-0.82318097,-0.46294308,0.053508703,2.6004574,-1.3345555,-0.41932288,0.10324202,2.5357614,-0.52910936,-0.22191107,0.28488615,2.8803923,24.638672,10.744802,5.5067639,20.307953,8.7938976,4.4844303,5.9528689,12,4,1,1,-0.64499998,-3.6642799,10.713508,1,1,15,0,3,7,2,7.5009999,-7.5009999,3.4600267,-3.4600267,0.089013033,0.097326182,50.751984,93.938217,32.205559,35.079182,10.324173,40.607563,14.708499,2.2085397,14.230966,30.64588,0,5.6825762,66.821159,10.408187,0.63555545,0.31892377,0.2034087,0.36444458,0.68107623,0.16103588,259.06033,129.99731,82.911926,148.55215,277.61517,65.640236,0.46666667,0.875,7.5009999,-7.5009999,0.094120786,0.11785095,0.29829407,0.3674027,0.2840108,0.70170593,0.63259727,0.41769513,121.58838,149.75793,115.76634,286.02411,257.85455,170.25775,8,1,3,0.094120786,0.11785095,0.5,-0.6225,50.90794,48.675087,123.99661,63.545048,2.7567475,60.726051,0,15.81601,0,97.32399,10.63909,117.66752,39.309704,43.395977,15.028167,0.50074643,48.7132,66.925064,132.20711,173.50999,0.37005648,6,3.6624897,9.5229187,407.61249,497.23239,57.2686,0,0,23.425066,193.1985,83.588348,107.82751,455.47198,2584,46,156,0.011654991,0,0.31640214,0,0,0,0,0,0,0,0,0.32805714,1,positive
266,s1cc(nc1N)/C(=N/OC)/C(=O)N[C@H]1[C@H]2SCC(COC)=C(N2C1=O)C(O[C@@H](OC(OC(C)C)=O)C)=O,Cefpodoxime proxetil,Source Liew,73.481415,0,0,2,4,7,0,5,0,64,2,9,37,16,121.24041,1.8943814,0,0,21,0,0,27,0,5,9,0,2,1.6377839,-2.6863306,-0.35572207,0.39930272,2.7365916,-2.8940101,-0.30355865,0.42142239,2.6146648,-2.4026628,-0.12689146,0.58970439,3.0181248,50.788589,10,0.25641027,5,66,6,39,4,14,0.35897437,55,0,27.275291,22.343679,13.800965,14.626874,17.564989,12.869758,4.3498411,4.9567957,3,0,0.86740834,18,0,-0.82462913,-0.39046058,-0.014023675,2.7019584,-1.3345566,-0.36263281,0.066708632,2.6463451,-0.52991778,-0.14796539,0.1784907,2.9681263,31.526627,14.578512,8.0277777,26.998095,12.428266,6.8215351,9.068635,14,3,0,2,1.165,-5.1510701,13.437618,1,1,15,0,3,10,2,8.2709999,-8.2709999,4.0855126,-4.0855126,0.10011735,0.092671454,82.594276,120.17007,32.205559,46.234089,0,25.899061,35.666977,58.451572,14.230966,30.64588,0,19.249496,60.765511,2.6406472,0.72724241,0.35174018,0.15632154,0.27275759,0.64825982,0.11643605,384.53241,185.98407,82.655655,144.22169,342.77005,61.56604,0.5,1,8.2709999,-8.2709999,0.1051868,0.10687946,0.38960072,0.28274325,0.21845707,0.61039931,0.71725672,0.3919422,206.00298,149.50166,115.51007,322.75113,379.25247,207.24106,9,1,3,0.1051868,0.10687946,0.56756759,0.82700002,50.90794,50.732941,148.12921,38.159824,2.7567475,96.109917,0,15.81601,0,187.83824,13.22541,150.66718,39.309704,18.01075,30.023317,0.50074643,48.7132,68.982918,234.24301,180.97,0.31532151,6.2854023,3.92207,10.133896,528.75409,642.84027,73.339279,0,0,23.425066,296.13235,109.55434,96.764343,557.60498,4697,56,188,0.038392201,0,0.72104627,1,0.7,1,1,0,1,0,2,3.4594386,0,negative
267,s1cc(nc1N)/C(=C/CC(O)=O)/C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(O)=O,Ceftibuten,Source Mulliner_Liew,50.747101,0,0,3,5,7,0,5,0,41,6,13,27,12,82.24353,2.0059397,0,0,15,0,0,14,0,4,6,0,2,1.6216742,-2.6773541,-0.59368551,0.68071401,2.7261267,-2.8878078,-0.58354878,0.6958769,2.5966706,-2.3923724,-0.41599211,0.88949323,3.0082352,26.996899,6,0.20689656,5,43,6,29,3,7,0.24137931,32,0,19.714813,15.249653,8.3009653,9.3090363,12.790602,9.5443821,3.4080839,4.2996597,2,0,0.92070478,12,0,-0.82367295,-0.48445347,0.11966088,2.5406291,-1.3345386,-0.42892739,0.14529833,2.5102994,-0.52850544,-0.24468908,0.30297053,2.8299437,21.702734,9.212018,4.7755103,17.569784,7.3934388,3.8081658,4.8111529,10,5,1,0,-0.61199999,-3.0734301,9.7461996,1,1,15,1,3,6,1,7.2909999,-7.2909999,3.2082481,-3.2082481,0.09589079,0.10538018,27.738918,52.102959,32.205559,28.379631,20.648346,40.607563,14.708499,12.254904,26.48587,19.760618,0,5.6825762,60.918804,15.671971,0.55696326,0.39414349,0.23035032,0.44303674,0.60585648,0.21268642,198.92847,140.77473,82.273354,158.23776,216.39148,75.964409,0.5,1,7.2909999,-7.2909999,0.096831709,0.12124537,0.27071154,0.4494696,0.3542994,0.72928846,0.55053037,0.37498906,96.689011,160.53535,126.54378,260.4772,196.63086,133.93343,6,0,3,0.096831709,0.12124537,1,-0.0482,50.90794,45.918339,101.77796,68.004021,2.7567475,2.7567475,0,54.287952,18.868406,63.997974,9.7498703,95.448868,19.909843,68.781204,11.842591,3.6863215,102.86797,43.242062,63.497231,162.92,0.40063059,5.8579812,3.4552724,9.2330074,357.16623,445.77914,32.816418,0,0,23.425066,153.49864,68.482681,110.50917,410.431,1897,40,142,0.010391568,0,0.16560547,0,0,0,0,0,0,0,0,0.17599703,1,positive
268,S1[C@H]2N(C(C(O)=O)=C(C1)COC(=O)N)C(=O)[C@H]2NC(=O)\C(=N/OC)\c1occc1,Cefuroxime,Source Mulliner_Liew_Chen,52.544689,0,0,3,5,6,0,5,0,45,4,10,29,10,87.133392,1.9362975,0,0,16,0,0,16,0,4,8,0,1,1.6207769,-2.6836908,-0.57962018,0.59174609,2.7356029,-2.8937125,-0.52323747,0.57626003,2.6115787,-2.4001496,-0.41294891,0.74838459,3.0170255,31.331312,7,0.22580644,5,47,6,31,3,9,0.29032257,36,0,21.129028,15.802439,9.3009653,10.309036,13.845443,9.1775103,3.284457,4.2247448,2,0,0.90265536,14,0,-0.83653545,-0.431393,0.082348906,2.5924861,-1.3703181,-0.42856577,0.099580251,2.5224619,-0.52912641,-0.21500389,0.25712493,2.8662171,23.658689,10.543388,5.2577777,18.371925,8.108532,4.0147886,5.1368732,12,4,1,1,-0.91100001,-4.01053,9.879405,0,1,15,1,3,7,1,7.2519999,-7.2519999,3.6342416,-3.6342416,0.098615818,0.12688799,19.208147,96.842308,19.23292,41.01511,10.324173,25.899061,33.908009,26.718348,0,30.64588,0,13.566921,49.106876,17.059307,0.60924703,0.35746455,0.20789434,0.390753,0.64253545,0.18285866,233.6627,137.09734,79.733109,149.86435,246.42973,70.131248,0.5,1,7.2519999,-7.2519999,0.10755654,0.1103144,0.28513604,0.4057138,0.29355824,0.71486396,0.5942862,0.42130572,109.35739,155.60222,112.58752,274.16968,227.92485,161.58214,7,1,3,0.10755654,0.1103144,0.48275861,-0.53600001,50.90794,31.46073,100.1344,63.545048,5.4488211,70.233398,0,55.192799,0,56.081757,9.7474899,127.17487,22.524176,43.395977,17.72024,32.897186,55.192799,66.496239,67.603409,173.75999,0.3796615,5.9541965,3.6140857,9.4251375,383.52707,470.15729,51.586025,0,0,23.425066,151.16232,107.93349,102.14493,424.38998,2349,44,150,0.082569726,0,0.20891009,0,0,0,0,0,0,0,0,0.29147983,1,positive
269,S1[C@H]2N(C(C(O)=O)=C(C1)C)C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1,Cephalexin,Source Mulliner_Liew_Chen,48.903481,0,0,3,5,5,0,6,0,41,4,9,24,14,73.417877,1.7906799,0,0,16,0,0,17,0,3,4,0,1,1.5845311,-2.690222,-0.57470775,0.60851878,2.735328,-2.8977151,-0.51484829,0.62951148,2.6262643,-2.4045284,-0.40939498,0.75274652,3.0180695,25.718519,4,0.15384616,6,43,4,26,3,5,0.1923077,33,0,17.430357,13.747176,9.3259087,10.438793,11.413591,8.4501286,4.4635959,5.8020949,3,0,0.82170999,12,0,-0.82510161,-0.42249763,0.073037744,2.5978463,-1.3374561,-0.37924394,0.13208754,2.5691586,-0.52949595,-0.22423124,0.20987403,2.8748369,18.781065,7.7091413,3.6183696,14.8009,6.0081463,2.7974603,3.7052486,7,4,1,0,0.278,-3.0434,8.9832602,0,1,15,1,3,4,0,6.0159998,-6.0159998,2.5948741,-2.5948741,0.11865792,0.13125713,32.004307,34.123089,35.351521,8.6190128,23.273705,12.949531,14.708499,23.164757,61.274521,19.760618,0,0,40.700764,14.555551,0.66866541,0.49754521,0.1724142,0.33133456,0.50245482,0.15892038,214.29782,159.45621,55.256313,106.18805,161.02966,50.931732,0.5,1,6.0159998,-6.0159998,0.11735372,0.16456117,0.45050445,0.43904755,0.24096373,0.54949558,0.56095248,0.30853182,144.38031,140.70853,77.225471,176.10556,179.77734,98.880089,6,0,3,0.11735372,0.16456117,1,0.54040003,50.90794,21.387344,77.915749,42.61879,3.185575,5.9423227,0,88.215919,3.9819686,65.545555,8.8840904,71.586647,3.1243138,43.395977,19.438963,32.897186,88.215919,35.496597,65.545555,112.73,0.43739632,5.7004399,3.3900189,8.8684988,320.48587,422.77078,27.133842,0,0,5.6825762,179.18744,40.607563,77.692749,347.39499,1383,39,128,0.013692302,0,0.080118828,0,0,0,0,0,0,0,0,0.093811132,1,positive
270,S(Oc1ccc(cc1)C[C@H](N)C(=O)N[C@@H]([C@H](O)C)C(=O)NCC(=O)N[C@@H](Cc1c2c([nH]c1)cccc2)C(=O)N[C@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N)(O)(=O)=O,Ceruletide,Source Liew,141.2352,0,0,3,5,15,0,21,0,126,15,30,69,37,217.69685,1.7277528,0,0,45,0,0,57,0,9,14,0,1,1.3991745,-2.6572199,-0.54912996,0.60271001,2.6623876,-2.876663,-0.54004407,0.66668016,2.700453,-2.4067826,-0.40444183,0.72745264,2.9106314,81.6688,27,0.375,22,129,8,72,7,33,0.45833334,99,0,50.837559,38.493027,26.78121,29.680704,32.630157,23.081184,14.256926,17.541174,7,0,0.79979265,31,0,-0.86279243,-0.40618962,0.079671048,3.0486722,-1.3706774,-0.41600913,0.13965055,2.9782486,-0.53043866,-0.22898884,0.19305076,3.293118,61.546295,31.144985,22.013081,47.030769,23.700184,16.702524,16.154173,23,14,0,3,-0.134,-8.1185904,25.167597,0,1,22,0,4,27,4,17.181,-17.183001,7.5683417,-7.5683417,0.03595959,0.05146819,128.36435,136.50693,43.292,77.571114,111.29506,31.221266,0,79.540634,190.71587,0,4.945097,10.208881,108.53537,29.795557,0.69426626,0.4451102,0.15603049,0.30573377,0.5548898,0.14970326,660.93597,423.74139,148.53981,291.05612,528.25073,142.51633,0.48387095,0.9375,17.181,-17.183001,0.097025782,0.057615086,0.48872149,0.39364755,0.21230264,0.51127851,0.60635245,0.29897586,465.259,374.74936,202.11044,486.73312,577.24274,284.62265,16,0,4,0.097025782,0.057615086,1,-1.7898901,230.72028,92.728638,248.33075,43.824806,9.5567245,56.605217,0,251.29286,75.473625,71.895454,24.735291,239.06941,56.861393,150.23526,45.160614,70.511475,378.6546,62.996529,76.939056,380.63,0.19562277,7.1699252,4.6697478,11.942201,951.99213,1225.4001,99.913544,0,0,57.520523,488.23386,121.86798,263.9021,980.06598,27201,102,342,0.31084022,0,0.96279097,1,0.4,0,4,1,4,1,3,9.6736307,0,negative
271,Clc1ccc(cc1)CSc1ccc(Cl)cc1,Chlorbenside,Source Mulliner_Liew,36.80793,0,0,1,1,0,0,12,0,26,0,0,16,16,38.886436,1.4956322,0,0,13,2,0,10,0,0,0,0,1,1.6123732,-2.3240831,-0.64355814,0.66977936,2.2900498,-2.0956709,-0.45273516,0.84664929,2.5481579,-1.9863353,-0.42142332,0.86765647,2.6531034,14.05207,3,0.17647059,12,27,0,17,3,3,0.17647059,15,0,11.380469,10.81844,7.3259091,8.6733618,7.7371836,6.6085792,3.9962878,5.6742344,0,0,0.8345378,11,0,-0.74868846,-0.38410705,0.060104433,2.2108257,-0.55695558,-0.21536097,0.31000552,2.4443083,-0.43810251,-0.17295647,0.3366257,2.5517042,12.456747,6.0743804,4.0767999,12.098621,5.8876624,3.9454174,4.4520373,0,0,1,1,5.4699998,-5.6427598,7.3602853,0,1,12,1,2,3,1,2.03,-2.03,0.70230579,-0.70230579,0.090046011,0.17160626,32.43224,34.123089,0,0,0,0,0,75.737961,83.673698,19.760618,0,0,0,0,1,0.72915,0,0,0.27085003,0,245.72762,179.17229,0,0,66.555328,0,0.45454547,0.83333331,2.03,-2.03,0.18423645,0.1635468,0.87613118,0.72915,0.080416761,0.12386883,0.27085003,0.043452077,215.28961,179.17229,19.760618,30.437992,66.555328,10.677375,6,0,2,0.18423645,0.1635468,1,5.5521002,0,0,0,0,3.185575,1.5507339,7.0012131,141.14548,0,127.7504,7.2670999,0,0,1.5507339,10.186788,0,158.37904,0,110.51683,0,0.56510133,5.0874629,3.1719527,7.6433506,245.72762,322.56775,0,0,0,0,238.60966,0,0,269.19501,508,19,78,0.15372409,0,0.020322379,0,0.1,0,1,0,0,0,0,1.2740464,1,positive
272,ClC=1C=CC2=N\C(=N/C)\CN(O)C(=C2C=1)c1ccccc1,Chlordiazepoxide,Source Liew,43.777103,0,0,1,1,3,0,6,0,35,1,4,21,15,57.467049,1.6419157,0,0,16,1,0,14,0,3,1,0,0,1.8239321,-2.3865352,-0.61698681,0.65731782,2.4214251,-2.4930503,-0.49493057,0.83048409,2.4362521,-2.1027966,-0.45839673,0.88212389,2.733947,19.024899,1,0.043478262,6,37,5,23,2,1,0.043478262,26,0,14.819627,12.248656,9.3259087,10.828063,10.185872,6.9270864,4.5022707,6.357738,0,0,0.77294004,9,0,-0.80973935,-0.42085287,0.072500922,2.5175779,-0.9371236,-0.26276454,0.18076725,2.5988877,-0.50353241,-0.20274973,0.2505509,2.8366342,15.879017,7.0507812,3.5045972,11.878569,5.1916466,2.5492311,2.9366348,4,1,1,0,2.434,-4.5580802,8.3159847,1,1,19,1,3,1,0,3.5510001,-3.552,1.447051,-1.447051,0.16379048,0.21223354,42.763134,69.245285,11.190562,0,10.324173,0,0,38.973251,90.856468,0,0,5.6825762,5.6825762,11.166143,0.8850742,0.53294665,0.078812674,0.1149258,0.46705332,0.036113132,253.0287,152.36101,22.531296,32.855469,133.52316,10.324173,0.44444445,0.80000001,3.5510001,-3.552,0.16896649,0.19594595,0.69506323,0.52522135,0.078812674,0.30493677,0.47477862,0.22612409,198.70758,150.15248,22.531296,87.176598,135.73169,64.645302,5,0,3,0.16896649,0.19594595,1,3.2643001,0,10.823314,25.604103,18.439579,3.185575,73.154427,0,143.90222,0,39.148643,8.6566801,0,39.309704,25.604103,9.8717566,2.7567475,141.14548,23.524246,72.04583,48.189999,0.48250595,5.523562,2.8882546,8.5374813,285.88416,387.81921,11.365152,0,0,0,225.88525,17.890114,28.330677,299.76099,828,37,110,0.29580641,0,0.4620347,0,0.1,0,0,0,0,0,0,0.85784113,1,positive
273,ClCc1ccccc1,Chlorotoluene,Source Mulliner_Liew,19.167551,1,1,0,0,0,0,6,0,15,0,0,8,8,19.30039,1.2866926,0,0,7,1,0,7,0,0,0,0,0,2.1889248,-2.2593451,-0.56282878,0.62086058,2.2336905,-2.0652173,-0.4577623,0.72592562,2.4434574,-1.9526559,-0.42736298,0.76544625,2.5455,8.0724487,1,0.125,6,15,0,8,2,1,0.125,9,0,5.8199911,5.2277517,4.0938582,4.8199911,3.9318516,3.0660207,2.2642369,3.2247448,0,0,0.74790078,5,0,-0.755063,-0.35734224,0.065738261,1.957469,-0.55915993,-0.23532219,0.21210356,2.1525915,-0.44027984,-0.19206803,0.21633457,2.2665823,6.125,3.1111112,1.8,5.345221,2.6551583,1.5063654,1.7740511,0,0,1,0,2.632,-2.1237199,3.698925,1,1,6,1,1,1,0,1.184,-1.184,0.45273316,-0.45273316,0.13708918,0.26593345,19.543293,21.326929,0,0,0,0,0,2.2085397,61.274521,29.581947,0,0,0,0,1,0.69485086,0,0,0.30514917,0,133.93523,93.065002,0,0,40.870224,0,0.40000001,0.66666669,1.184,-1.184,0.36655405,0.24493243,0.69690973,0.69485086,0.22086756,0.30309027,0.30514917,0.08222273,93.340759,93.065002,29.581947,40.594467,40.870224,11.01252,3,1,1,0.36655405,0.24493243,1,2.6918001,0,0,0,0,3.185575,0,0,88.215919,0,58.332081,3.6204,0,0,0,3.185575,0,107.39936,0,39.148643,0,0.8112781,4,2.0596514,5.6422834,133.93523,169.25507,0,0,0,0,128.95267,0,0,126.586,64,7,34,0.26328686,0,0.013331412,0,0,0,0,0,0,0,0,0.27661827,1,positive
274,Clc1cc\2c(Sc3c(cccc3)/C/2=C\CCN(C)C)cc1,Chlorprothixene,Source Mulliner_Liew,49.862274,0,0,2,2,1,0,12,0,39,0,1,21,20,56.013386,1.4362407,0,0,18,1,0,18,0,1,0,0,1,1.6960737,-2.6080532,-0.57377172,0.60925937,2.49611,-2.6599998,-0.42244193,0.78233451,2.5494485,-2.3221893,-0.37324861,0.83087158,2.7780197,24.357725,3,0.13043478,12,41,1,23,6,3,0.13043478,28,0,14.819627,13.838867,11.033015,12.53517,10.147867,8.2646542,5.2623076,7.1910715,0,0,0.73997539,9,0,-0.86317545,-0.37256813,0.036361881,2.5555267,-0.95305705,-0.23776637,0.1738694,2.713439,-0.51698613,-0.17533769,0.2136493,2.8684103,15.879017,7.0507812,3.6734693,13.93837,6.146472,3.1853917,4.0796094,1,0,1,1,5.0770001,-4.7599001,9.2804031,0,1,17,1,3,3,1,2.585,-2.585,0.96524698,-0.96524698,0.066145539,0.31914383,68.73513,34.123089,0,0,0,0,0,110.82393,98.362183,0,0,0,0,0,1,0.67037302,0,0,0.32962695,0,312.04434,209.18611,0,0,102.85822,0,0.44444445,0.80000001,2.585,-2.585,0.10444874,0.31334624,0.70617884,0.47938809,0.10259928,0.29382116,0.52061188,0.19122188,220.3591,149.59033,32.015522,91.685226,162.45399,59.669704,5,0,3,0.10444874,0.31334624,0.047619049,5.00529,0,3.1243138,0,21.625153,6.37115,68.895844,3.5006065,141.14548,18.868406,71.368187,9.1205997,0,3.1243138,6.2870431,9.8717566,0,160.01389,18.439579,137.16257,3.24,0.48250595,5.523562,3.0589597,8.5100098,312.04434,426.86282,0,0,0,0,299.23203,0,0,315.86798,896,33,110,0.64607781,1,0.5824917,1,0,0,0,0,0,0,2,1.2285695,1,positive
275,Clc1c2c(C(O)=C3[C@H](C[C@@H]4[C@@](O)(C(=O)\C(=C(/O)\N)\C(=O)[C@H]4N(C)C)C3=O)[C@@]2(O)C)c(O)cc1,Chlortetracycline,Source Liew,64.852242,0,0,3,4,9,0,6,0,56,9,18,33,19,97.062454,1.7332581,0,0,22,1,0,23,0,2,8,0,0,1.8372883,-2.779634,-0.5814209,0.59287548,2.8571186,-2.8853145,-0.51481134,0.631387,2.8300619,-2.5484955,-0.37895527,0.79651475,3.0837693,29.757761,1,0.027777778,6,59,5,36,4,1,0.027777778,48,0,24.781574,18.713129,13.093858,14.204225,15.183205,10.453869,6.7152143,8.0763693,5,0,0.8537448,11,0,-0.84903878,-0.44112825,0.050812826,3.1274064,-1.3397632,-0.367203,0.071902379,3.1237776,-0.52429909,-0.22973137,0.24638526,3.3688691,26.074074,8.542222,3.4778409,21.711193,7.0700865,2.8658676,4.651516,10,7,1,1,0.421,-3.1258099,11.442003,0,1,22,0,4,2,3,7.1110001,-7.1110001,3.5161746,-3.5161746,0.062113214,0.10908365,66.595383,32.859158,32.396095,8.458519,68.537903,0,0,98.43618,29.581947,0,0,0,47.351883,38.8377,0.63426131,0.50633562,0.20373151,0.36573866,0.49366435,0.16200717,268.32727,214.2077,86.189583,154.72748,208.84706,68.537903,0.45454547,0.83333331,7.1110001,-7.1110001,0.069610462,0.12656447,0.45622319,0.34203234,0.20373151,0.54377681,0.65796763,0.3400453,193.0074,144.69841,86.189583,230.04736,278.35635,143.85779,6,0,4,0.069610462,0.12656447,0.42424244,0.59390002,109.05286,20.187147,75.568619,50.770454,15.192742,76.980125,3.5006065,40.529797,18.868406,77.718086,11.52384,71.586647,79.279991,59.592045,30.282904,38.140617,54.154774,17.062834,138.26903,181.62,0.3512581,6.1699252,3.217005,9.8600368,423.05478,560.92285,0,0,0,17.742489,215.60237,38.325089,126.27785,478.88498,2546,79,192,0.25989085,0,0.5,1,0.1,0,0,0,0,0,1,0.85989088,1,positive
276,O(C(=O)C=1[C@@H](C(C(OC\C=C\c2ccccc2)=O)=C(NC=1C)C)c1cc([N+](=O)[O-])ccc1)CCOC,Cilnidipine,Source Liew,74.004204,0,0,2,3,3,0,12,0,64,1,4,36,26,99.360619,1.5525097,0,0,27,0,0,28,0,2,7,0,0,1.7172841,-2.5143552,-0.50515521,0.57240611,2.5405293,-2.5560918,-0.40580076,0.66926306,2.5852745,-2.2412739,-0.38195479,0.7024129,2.8150864,40.189796,10,0.2631579,12,66,6,38,5,12,0.31578946,48,0,26.078775,20.354475,16.549524,18.672998,17.328606,11.307858,8.1283331,10.845772,1,0,0.75401026,17,0,-0.81226003,-0.40065211,0.058154747,2.7966504,-1.0865439,-0.26386139,0.13745588,2.8475835,-0.51365381,-0.19878735,0.17731968,3.0573258,30.540167,15.555555,8.757576,22.437916,11.320912,6.3312874,7.056047,9,1,1,0,4.7127399,-6.4098201,13.467249,1,1,19,0,3,10,2,6.4840002,-6.4840002,2.9295554,-2.9295554,0.099737316,0.12994923,97.181351,134.18964,8.6190128,0,0,36.11655,0,41.912434,110.29414,0,0,0,61.201782,7.5112681,0.78908634,0.44448286,0.13824835,0.21091364,0.55551714,0.072665289,392.19656,220.91962,68.713051,104.8296,276.10654,36.11655,0.47058824,0.8888889,6.4840002,-6.4840002,0.13988279,0.092535473,0.61192477,0.44975844,0.16290481,0.3880752,0.55024153,0.2251704,304.14264,223.54172,80.967957,192.88353,273.48444,111.91558,9,1,3,0.13988279,0.092535473,1,4.2758002,18.01075,22.576544,80.724098,113.71378,6.37115,47.268513,4.4107962,176.43184,17.643185,69.408775,13.36431,87.809715,0,68.945755,22.666592,2.7567475,176.43184,95.912888,102.0359,119.68,0.32203031,6.2479277,3.7816811,10.072918,497.02615,653.21124,29.637598,0,0,5.6825762,369.71359,68.35556,35.320175,492.52798,4144,57,178,0.40131408,0,0.85196543,1,1,1,3,1,4,1,4,9.2532797,1,positive
277,Clc1c(cccc1Cl)[C@H]1C(C(OCOC(=O)CCC)=O)=C(NC(C)=C1C(OC)=O)C,Clevidipine,Source Chen,62.568237,0,0,2,3,3,0,6,0,53,1,4,30,19,89.789421,1.69414,0,0,21,2,0,23,0,1,6,0,0,2.2426484,-2.5092013,-0.40461832,0.35700297,2.5363936,-2.5183117,-0.18433306,0.44615695,2.5988755,-2.2673347,-0.13912158,0.5973419,2.8130651,35.265762,7,0.22580644,6,54,5,31,4,10,0.32258064,43,0,22.421921,18.647999,13.430721,14.593493,14.221652,10.014939,6.1707025,7.5865521,1,0,0.82468659,13,0,-0.81082898,-0.41792092,-0.049978692,2.7144001,-1.0865384,-0.26918676,0.070714273,2.7806549,-0.52304268,-0.1497705,0.19095948,2.9846361,26.253902,12.296376,6.5152354,22.52895,10.493357,5.5380998,7.8801441,7,1,1,0,4.7410002,-5.50983,11.539027,0,1,12,1,2,7,1,4.8720002,-4.8720002,2.4414501,-2.4414501,0.1203991,0.12899773,111.23055,43.162582,8.6190128,21.201273,0,44.125496,0,60.66011,102.42138,0,0,0,45.845165,2.503756,0.78972065,0.48077571,0.10994155,0.21027938,0.51922429,0.10033783,347.29492,211.43042,48.348923,92.474419,228.33893,44.125496,0.46153846,0.85714287,4.8720002,-4.8720002,0.14490969,0.12315271,0.66506904,0.37361005,0.10994155,0.33493096,0.62638992,0.2249894,292.47696,164.30225,48.348923,147.29236,275.46707,98.943443,7,0,2,0.14490969,0.12315271,1,4.2452002,18.01075,23.236393,104.58631,22.984112,3.185575,47.268513,11.412009,52.929554,37.736813,178.27533,11.17137,104.58631,0,18.01075,26.482229,0,90.666367,46.220505,213.65919,90.93,0.36176345,5.9541965,3.4653907,9.5539312,439.76935,553.32776,40.700764,0,0,5.6825762,293.36288,79.945221,46.383339,456.32199,2375,51,148,0.32038456,0,0.29888269,0,0.2,0,3,1,1,0,1,4.8192673,0,negative
278,Cl[C@@]12[C@H]([C@@H]3C[C@@H](C)[C@H](C(=O)CO)[C@]3(C[C@@H]1O)C)C[C@H](F)C1=CC(=O)C=C[C@@]12C,Clocortolone,Source Mulliner_Liew,63.335205,0,0,2,2,4,0,0,0,56,2,6,28,22,84.498444,1.5089008,0,0,22,1,1,28,0,0,4,0,0,1.7674142,-2.9036858,-0.51192081,0.48087466,2.9839771,-2.9180033,-0.44605613,0.54449993,3.0070646,-2.6644385,-0.32335097,0.66791177,3.2265646,34.148796,2,0.064516127,0,59,4,31,5,2,0.064516127,55,0,20.645901,17.247362,14.02458,14.6459,13.001908,10.480289,8.71245,9.4854002,9,0,0.78651083,12,0,-0.7978577,-0.39410213,0.012764722,3.3521001,-0.92157149,-0.3211323,0.022327561,3.3930855,-0.53786308,-0.22333689,0.15861207,3.5804553,21.240376,6.75,2.640625,19.598719,6.2090211,2.423646,4.3460307,4,2,1,0,3.1900001,-4.6484098,10.487569,1,1,20,1,4,2,0,3.9649999,-3.9660001,2.1758652,-2.1758652,0.096498542,0.17923652,81.042336,34.76263,20.418549,16.917038,20.648346,0,0,52.822289,68.49794,29.581947,0,11.908636,27.133842,15.535081,0.80165535,0.54177886,0.14390212,0.19834465,0.45822114,0.054442536,304.04272,205.47972,54.577557,75.225906,173.78889,20.648346,0.5,1,3.9649999,-3.9660001,0.13644388,0.17145739,0.57414931,0.32465842,0.26003456,0.42585069,0.67534155,0.16581614,217.75682,123.13276,98.622948,161.51181,256.13586,62.888863,6,1,4,0.13644388,0.17145739,0.32142857,2.9981,50.770454,11.375222,64.539322,20.926258,17.643185,3.185575,0,52.929554,56.605217,154.08681,10.35086,47.724434,65.730568,17.643185,20.000463,0,109.53477,32.301479,139.12669,74.599998,0.39893496,5.9541965,3.1469295,9.3652163,379.26862,522.4505,27.133842,0,0,0,275.14743,16.917038,54.267685,410.91299,1674,66,166,0.1514679,0,0.40021777,0,0.4,0,0,0,0,0,0,0.95168567,0,negative
279,Clc1cc2c(NC(=O)[C@H](N=C2c2ccccc2)C(O)=O)cc1,Clorazepate,Source Mulliner_Liew,42.280724,0,0,2,2,4,0,12,0,33,3,7,22,14,57.656372,1.7471627,0,0,16,1,0,11,0,2,3,0,0,1.8379061,-2.2748244,-0.61484659,0.62042606,2.4640384,-2.5067484,-0.55044478,0.81458765,2.4111233,-1.999974,-0.42199406,0.86327994,2.7315397,16.341276,2,0.083333336,12,35,3,24,2,2,0.083333336,20,0,15.68987,12.04097,8.6961527,10.275657,10.558551,6.9066753,4.7260675,6.6161566,1,0,0.82771039,8,0,-0.80659395,-0.4434661,0.091797657,2.5067124,-1.0085018,-0.3745769,0.16734481,2.5731573,-0.43089396,-0.22334498,0.24839769,2.8185577,16.84375,7.2664361,3.7530863,12.198901,5.1748714,2.6403098,2.8694432,5,2,1,0,2.5380001,-4.6335201,8.2911777,0,1,18,1,3,2,0,4.4099998,-4.4099998,1.9269291,-1.9269291,0.15242371,0.17088434,8.9368258,51.787575,0,8.6190128,13.470133,27.65803,0,36.764713,90.856468,0,0,0,32.816418,7.9044313,0.70643824,0.60377979,0.14605044,0.29356176,0.39622018,0.14751132,196.9646,168.34203,40.720848,81.849014,110.47158,41.128162,0.5,1,4.4099998,-4.4099998,0.14943311,0.15782313,0.65149629,0.60377979,0.14605044,0.34850371,0.39622018,0.20245327,181.64603,168.34203,40.720848,97.16758,110.47158,56.446728,4,0,3,0.14943311,0.15782313,1,2.5827,0,33.771748,51.706402,25.385227,6.37115,16.78553,3.5006065,141.14548,0,41.905392,8.3586502,47.724434,16.78553,25.385227,13.853725,20.767498,141.14548,15.760995,39.148643,78.760002,0.46637034,5.5849624,2.8884017,8.6776772,278.8136,380.23929,19.249496,0,0,5.6825762,178.38583,34.357582,52.065914,314.728,937,39,116,0.377709,0,0.33714023,0,0,0,0,0,0,0,0,0.71484923,1,positive
280,Clc1ccc(cc1)/C(=N/OCCN)/CCCCOC,Clovoxamine,Source Mulliner_Liew,44.626652,1,0,0,1,3,0,6,0,40,1,4,19,14,63.335487,1.5833873,0,0,14,1,0,21,0,2,2,0,0,2.3059666,-2.5940621,-0.58666027,0.561643,2.5646679,-2.6892669,-0.36512351,0.80591482,2.6541088,-2.3503165,-0.25305071,0.85431087,2.81374,26.549347,9,0.47368422,6,40,1,19,7,9,0.47368422,33,0,13.924439,12.026996,9.052042,9.8031187,9.2743874,6.7918949,4.4249206,5.3745747,0,0,0.74052352,11,0,-0.8308084,-0.38367805,0.017614402,2.4549842,-1.363206,-0.26386139,0.16445385,2.5399656,-0.52650982,-0.10495398,0.19305076,2.7192073,17.052631,10.747934,7.3727999,15.368615,9.6274424,6.5727472,7.7873926,4,2,1,0,2.888,-2.77109,7.9418769,0,1,7,1,1,9,0,3.0569999,-3.0569999,1.4524354,-1.4524354,0.081442803,0.26367432,91.784111,68.570091,17.238026,0,0,0,0,52.822289,54.091755,10.885262,0,5.9023595,0,9.1548758,0.95149851,0.42794997,0.048501514,0.048501514,0.57205003,0,295.39154,132.85654,15.057235,15.057235,177.59222,0,0.45454547,0.83333331,3.0569999,-3.0569999,0.11776251,0.32384691,0.61999321,0.3367514,0.083564505,0.38000679,0.6632486,0.2964423,192.47612,104.54406,25.942497,117.97264,205.90471,92.030144,6,1,1,0.11776251,0.32384691,0.63157892,2.8361001,32.897186,2.7567475,22.218651,60.292095,3.185575,54.78373,3.5006065,70.572739,56.605217,39.148643,7.8722401,22.218651,19.399862,0,6.6861815,32.897186,127.17796,63.048843,74.532509,56.84,0.48546076,5.2479277,3.2848589,8.1920528,310.44876,384.57523,13.389018,0,0,0,247.04459,12.601911,31.131508,284.78699,820,22,82,0.14352916,0,0.047857303,0,0.1,0,0,0,0,0,0,0.29138646,1,positive
281,Clc1cc2NC(N3CCN(CC3)C)=C3C(=Nc2cc1)C=CC=C3,Clozapine,Source Liew,50.929066,0,0,2,2,2,0,6,0,42,1,3,23,17,62.708057,1.493049,0,0,18,1,0,19,0,4,0,0,0,1.5438303,-2.7495205,-0.55997419,0.60018831,2.6482685,-2.8659782,-0.45215678,0.73731059,2.5515823,-2.4640524,-0.37053332,0.81695938,2.9277475,27.130934,1,0.03846154,6,45,4,26,2,1,0.03846154,35,0,15.811191,13.845413,10.869879,12.242276,11.20351,8.265276,4.8153839,6.4494896,0,0,0.74258256,10,0,-0.85621661,-0.38528615,0.052316118,2.7144053,-0.9610889,-0.29688707,0.15409587,2.7750466,-0.51391512,-0.18482554,0.20400475,3.0108931,16.467455,7.0869246,3.52,12.901339,5.486237,2.7003298,3.0773826,4,1,1,0,2.8340001,-4.2621298,9.1830454,0,1,23,1,4,3,0,4.0890002,-4.0900002,1.457476,-1.457476,0.092338979,0.20781974,113.11638,54.447369,8.6190128,0,0,0,0,72.258308,66.346657,0,0,5.8194671,0,0,0.9818486,0.45047158,0.018151393,0.018151393,0.54952842,0,314.78772,144.42442,5.8194671,5.8194671,176.18277,0,0.5,1,4.0890002,-4.0900002,0.10295916,0.20488998,0.69699365,0.37798822,0.018151393,0.30300635,0.62201178,0.28485498,223.46117,121.18575,5.8194671,97.146019,199.42145,91.326553,5,0,4,0.10295916,0.20488998,1,3.4230001,0,27.016127,0,73.758316,0,55.196213,3.5006065,123.50229,0,44.66214,9.6545696,0,23.034157,0,9.014102,23.524246,123.50229,76.51506,72.04583,30.870001,0.46357921,5.7004399,3.0642488,8.7875357,320.60721,440.12747,5.6825762,0,0,5.6825762,275.46628,17.890114,11.365152,326.83099,1082,41,126,0.24731895,0,0.47836819,0,0.2,0,0,0,0,0,0,0.92568713,1,positive
282,O=C(N1CCc2[nH]c(nc2-c2c1cccc2)C)c1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1,Conivaptan,Source Mulliner_Liew_Chen,79.660622,0,0,3,4,4,0,29,0,64,3,7,38,29,91.788567,1.4341964,0,0,32,0,0,26,0,4,2,0,0,1.0267067,-2.4899213,-0.6426791,0.68984658,2.5142899,-2.5839162,-0.53807992,0.76649058,2.5341806,-2.2047598,-0.47303361,0.85431087,2.8125761,34.959381,5,0.11627907,29,69,2,43,2,6,0.13953489,38,0,26.061903,20.940092,18.229168,21.363232,18.580521,12.609208,9.9903049,13.901415,0,0,0.7144931,19,0,-0.84218198,-0.38881707,0.079732276,2.7597127,-0.99367774,-0.26386139,0.16445385,2.8555422,-0.49980703,-0.21605732,0.19305076,3.0645623,28.135208,12.886858,6.2782006,18.634314,8.4317665,4.0728688,4.1347418,6,2,1,1,5.8210001,-8.9737301,14.896384,0,1,34,0,6,4,3,5.6110001,-5.6110001,2.6657388,-2.6657388,0.097127944,0.12952176,71.776062,85.910667,11.190562,17.238026,0,25.899061,0,96.694183,134.80394,0,0,5.6825762,27.133842,0.27378201,0.8762297,0.55515492,0.069429316,0.1237703,0.44484511,0.054340988,417.61343,264.58832,33.090199,58.989262,212.01437,25.899061,0.47368422,0.89999998,5.6110001,-5.6110001,0.096952416,0.10158617,0.79861158,0.52032065,0.083198979,0.20138843,0.47967935,0.11818945,380.62042,247.98622,39.652859,95.982269,228.61647,56.329414,10,0,6,0.096952416,0.10158617,1,6.5072899,3.1243138,45.313847,16.78553,18.439579,59.180252,18.868406,0,312.24762,0,38.839512,15.04144,47.724434,16.78553,19.909843,11.455817,35.837719,318.80255,28.957146,33.326015,78.089996,0.325683,6.4262648,3.9878411,10.178023,476.60269,697.81781,27.133842,0,0,5.6825762,372.10178,37.089626,44.181568,498.586,5138,68,208,0.29374659,0,0.77256215,1,1,1,3,1,4,1,4,9.066309,0,negative
283,S(CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CO)Cc1ccc(O)cc1)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1[nH]cnc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c2c([nH]c1)cccc2)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C)C)CO)C)C,Corticotropin,Source Liew,680.70825,0,0,3,5,68,0,44,0,630,71,139,322,158,1054.8042,1.6742924,0,0,207,0,0,308,0,56,58,0,1,0.64965147,-2.6922758,-0.54394507,0.57264227,2.7499182,-2.8883224,-0.53807992,0.57413155,2.7045341,-2.4375277,-0.38983461,0.70942581,3.0029185,412.09576,149,0.44744745,45,641,49,333,8,186,0.55855858,547,0,238.21095,182.17941,128.37646,136.91017,152.86887,107.85753,64.438751,72.461906,36,0,0.77804083,122,0,-0.86279356,-0.44163546,0.079497941,3.5203428,-1.3710617,-0.40905243,0.054200001,3.4369113,-0.53344041,-0.24013183,0.19305076,3.7497611,299.21094,163.77551,112.85638,228.33385,124.87002,85.995987,88.546745,114,72,0,3,-9.941,-27.863831,116.9254,0,1,68,0,12,152,6,81.402,-81.403,39.130863,-39.130863,0.0072194142,0.010042725,919.79248,468.42218,203.7101,477.99536,628.92175,102.9595,0,502.08255,419.58929,0,19.760618,5.6825762,660.66876,158.4093,0.65922856,0.3866452,0.18055202,0.34077141,0.6133548,0.16021939,3011.3525,1766.1931,824.76068,1556.642,2801.8015,731.88129,0.5,1,81.402,-81.403,0.0080956239,0.012161714,0.44440347,0.26675299,0.18995053,0.55559653,0.73324704,0.365646,2030.0327,1218.5261,867.69293,2537.9619,3349.4683,1670.2689,61,0,12,0.0080956239,0.012161714,1,-15.1623,1089.3986,294.29086,1274.5839,515.86304,39.513382,163.77002,0,627.31323,754.73621,409.29257,115.65216,1097.662,156.20892,990.32452,175.70793,300.79178,1414.3953,603.1745,430.49689,1836.25,0.056014985,9.3793783,6.6652799,16.330427,4567.9946,5836.6357,529.10992,0,0,286.90784,2249.0127,679.82642,1227.0944,4541.1411,2215300,490,1562,0.4683114,0,0.99537075,1,0.5,1,0,0,3,1,3,4.9636822,0,negative
284,S(CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](N)CO)Cc1ccc(O)cc1)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1nc[nH]c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c2c([nH]c1)cccc2)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(O)=O)C,Cosyntropin,Source Liew,451.14853,0,0,3,5,41,0,32,0,418,45,86,208,108,689.3324,1.6491206,0,0,136,0,0,210,0,40,31,0,1,0.85916275,-2.69225,-0.56643426,0.60123163,2.7498777,-2.8882556,-0.53807992,0.62280089,2.7045341,-2.4375129,-0.40661228,0.72700244,3.0028481,274.28348,96,0.44444445,33,426,28,216,8,119,0.55092591,365,0,152.9958,119.23667,84.714783,90.171867,99.216057,71.61718,42.608219,47.702282,22,0,0.76337725,75,0,-0.86279351,-0.4410809,0.082493231,3.4771376,-1.3710614,-0.40098131,0.13645583,3.3970909,-0.531896,-0.23955426,0.19305076,3.7076828,191.02777,105.17417,69.813416,147.52983,81.119331,53.798752,57.53616,71,50,0,3,-3.697,-18.475281,77.027245,0,1,51,0,9,99,6,52.004002,-52.005001,24.811211,-24.811211,0.011381475,0.015838828,642.95422,310.14465,159.66664,340.09116,359.78424,29.416998,0,380.51324,259.54492,0,19.760618,5.6825762,375.76343,103.23647,0.70739448,0.38321733,0.16228792,0.29260552,0.61678267,0.13031761,2112.6755,1144.5012,484.6825,873.88373,1842.058,389.20123,0.49333334,0.97368419,52.004002,-52.005001,0.012672102,0.01903663,0.45021468,0.25498515,0.18002695,0.54978532,0.74501485,0.36975837,1344.5928,761.5282,537.66113,1641.9664,2225.031,1104.3053,38,0,9,0.012672102,0.01903663,1,-7.9646401,778.9657,168.29871,717.7298,331.13147,28.731436,126.0332,0,450.88138,509.44696,242.66249,76.62796,596.55542,127.69938,606.83704,113.58922,267.89459,954.93738,422.50125,263.86679,1158.72,0.080695055,8.7548876,5.9771266,15.097955,2986.5591,3842.78,312.03918,0,0,189.6093,1543.6813,399.09146,763.48889,2933.491,591324,316,1010,0.67073876,1,0.99410677,1,0.6,1,1,0,3,1,4,6.2648454,0,negative
285,Oc1ccc(cc1)C,Cresol,Source Mulliner_Liew,18.456345,1,1,0,0,1,0,6,0,16,1,2,8,7,20.348516,1.2717823,0,0,7,0,0,8,0,0,1,0,0,2.2646422,-2.2781928,-0.64314246,0.70280874,2.2242036,-2.1145222,-0.53807992,0.80591482,2.4045694,-1.9867636,-0.49986199,0.85431087,2.5280378,8.745656,0,0,6,16,0,8,2,0,0,10,0,5.9831276,4.7566147,4.309401,4.9831276,3.7876937,2.5449741,2.3213673,3.2103434,0,0,0.66826785,5,0,-0.7653659,-0.38192928,0.08246544,1.9880942,-0.76172304,-0.26386139,0.16445385,2.1711168,-0.47905454,-0.21605732,0.19305076,2.2799408,6.125,2.52,1.8,4.3645353,1.6948504,1.1498824,0.9246543,1,1,1,0,1.896,-1.49685,3.3481097,0,1,6,1,1,0,0,1.276,-1.276,0.62602508,-0.62602508,0.34713191,0.57478905,12.796158,25.520063,0,0,10.324173,0,0,43.257484,26.718348,0,0,0,0,7.7675405,0.85685098,0.61513734,0.061459951,0.14314902,0.38486266,0.081689075,108.29205,77.74337,7.7675405,18.091713,48.640392,10.324173,0.40000001,0.66666669,1.276,-1.276,0.35266459,0.4169279,0.85685098,0.46679804,0.061459951,0.14314902,0.53320193,0.081689075,108.29205,58.995697,7.7675405,18.091713,67.388069,10.324173,3,0,1,0.35266459,0.4169279,1,1.7006201,25.385227,0,0,0,3.185575,0,0,70.572739,0,38.569443,3.28438,0,25.385227,0,8.4290028,0,70.572739,0,33.326015,20.23,0.8112781,4,1.9905418,5.649457,126.38377,161.82135,0,0,0,0,103.30949,0,13.566921,108.14,62,7,36,0.21369882,0,0.002389607,0,0,0,0,0,0,0,0,0.21608843,1,positive
286,P(O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO)n1c2cc(C)c(cc2nc1)C)(O[C@@H](CNC(=O)CC[C@]1(/C=2/N=C([C@]3(N=C([C@@H](CCC(=O)N)[C@]3(CC(=O)N)C)\C(=C\3/N=C(\C=C\4/N=C([C@H](CCC(=O)N)C/4(C)C)\C=2\C)[C@H](CCC(=O)N)[C@]/3(CC(=O)N)C)\C)C)[C@@H]1CC(=O)N)C)C)(O)=O,Cyanocobalamin,Source Liew,196.95578,0,0,3,5,19,0,9,0,178,11,30,90,49,291.6817,1.6386613,0,0,62,0,0,88,0,13,14,1,0,1.1183602,-2.7528286,-0.50877655,0.46501383,2.8591356,-2.7882333,-0.49722832,0.39306092,2.8624957,-2.5195007,-0.30579337,0.64014047,3.1142571,122.37421,26,0.26804122,10,185,14,97,8,27,0.2783505,161,0,66.705284,54.019337,40.197941,42.263973,41.829678,31.889366,21.353827,23.596863,14,1,0.76872611,30,0,-0.83612782,-0.41666853,0.057766128,3.7858443,-1.3711629,-0.34933645,0.016167333,3.8187938,-0.5369153,-0.21973151,0.20257588,4.0352058,75.766823,29.831024,15.723308,61.555805,24.176878,12.72204,16.535858,27,16,0,3,-3.8789999,-8.5253201,33.282368,0,1,42,0,7,31,5,18.263,-18.261,8.9363117,-8.9363117,0.046386842,0.043911342,345.85794,132.47508,18.980173,131.76729,111.29506,0,18.713068,192.89018,93.738388,15.729136,0,5.6825762,136.96045,58.082443,0.73796469,0.39858535,0.15903181,0.26203534,0.60141468,0.10300352,931.43817,503.08319,200.72546,330.73361,759.08862,130.00813,0.5,1,18.263,-18.261,0.082899854,0.043809213,0.55672348,0.21292904,0.17149377,0.44327649,0.78707099,0.27178273,702.68066,268.75302,216.45461,559.49109,993.41876,343.0365,15,0,8,0.082899854,0.043809213,0.43333334,2.67134,309.90506,66.523094,217.75327,39.365837,24.014334,81.783508,0,74.003357,213.59229,383.28101,33.353249,214.31242,157.90416,35.653934,52.92696,201.6714,277.26755,87.204315,383.28101,460.35001,0.16308148,7.5999126,4.6080441,12.712564,1262.1718,1652.6523,135.21703,0,0,112.13751,672.16998,173.89804,305.94666,1270.437,45180,174,498,0.013508976,0,0.97026724,1,0.6,1,4,1,4,1,4,9.5837765,0,negative
287,O=C(N)C/1=NC=N\C\1=N/NN(C)C,Dacarbazine,Source Mulliner_Liew_Chen,24.62993,0,0,1,2,5,0,0,0,23,2,7,13,2,39.803093,1.7305694,0,0,6,0,0,10,0,6,1,0,0,2.3349576,-2.4739206,-0.2186731,0.17604104,2.3503838,-2.6449239,-0.16470465,0.26031423,2.2256517,-2.194355,0.0067013656,0.3849743,2.6322083,15.19007,3,0.23076923,0,23,4,13,4,3,0.23076923,19,0,9.8449354,7.3518033,4.0773501,4.4391575,6.1090608,3.5216582,0.5,0.66666669,0,0,0.81571329,7,0,-0.84302187,-0.36659557,-0.03139342,2.066968,-1.3705168,-0.39007878,0.030825308,1.9442457,-0.51274449,-0.10646963,0.11688253,2.3607211,11.076923,5.0242214,3.3240998,7.4192719,3.2390385,2.073792,1.8485621,7,3,1,0,-1.837,-1.0573,4.4653172,0,1,6,1,1,3,0,3.993,-3.993,1.6070615,-1.6070615,0.16900563,0.2268125,72.069695,0,25.502314,32.556591,11.190562,12.949531,0,0,0,7.6138182,9.4210396,11.365152,13.566921,6.6511192,0.72534782,0.23963147,0.15566908,0.27465218,0.76036853,0.1189831,147.16345,48.61805,31.583193,55.723286,154.26869,24.140093,0.42857143,0.75,3.993,-3.993,0.1655397,0.20035061,0.14716439,0.23963147,0.23963147,0.8528356,0.76036853,0.61320412,29.857702,48.61805,48.61805,173.02904,154.26869,124.41099,4,1,1,0.1655397,0.20035061,1,-1.6657,50.662895,13.345243,40.647747,0,0,116.02844,0,0,0,0,4.9379101,23.862217,53.235859,17.765707,0,32.897186,0,10.343451,82.579903,95.440002,0.6193822,4.7004399,2.7016766,7.0802193,202.88673,223.34686,34.353111,0,0,30.901993,67.79892,55.630161,65.255104,182.187,262,14,60,0.083717637,0,0.0017298503,0,0,0,0,0,0,0,0,0.08544749,1,positive
288,OCCN(C)C,Deanol,Source Mulliner,16.276724,1,1,0,0,2,0,0,0,17,1,3,6,4,23.433121,1.3784188,0,0,4,0,0,11,0,1,1,0,0,2.6272149,-2.5923159,-0.065621607,0.052939687,2.4883044,-2.7004781,-0.013327354,0.123,2.3802664,-2.3171194,0.1057,0.129785,2.7486126,14.005277,2,0.40000001,0,16,0,5,6,2,0.40000001,16,0,4.9915638,4.308641,3.4142137,3.4142137,2.7700555,2.0268826,0.5,0.5,0,0,0.64575016,4,0,-0.85885513,-0.25764444,-0.10706031,2.0188911,-0.9600386,-0.23022157,-0.037,1.952682,-0.51918268,-0.076502353,-0.054299999,2.2399199,6,3.2,5.3333335,6,3.2,5.3333335,3.2,2,1,1,0,-0.52700001,0.71411002,2.5604756,0,1,0,1,0,2,0,1.49,-1.49,0.72587109,-0.72587109,0.28855076,0.54244816,47.315414,23.482065,0,0,10.324173,0,0,46.477379,0,0,0,0,0,7.7675405,0.86635023,0.40072611,0.057381526,0.13364978,0.59927392,0.076268263,117.27486,54.244919,7.7675405,18.091713,81.121651,10.324173,0.5,1,1.49,-1.49,0.26845637,0.54362416,0.31509891,0.057381526,0.057381526,0.68490106,0.94261849,0.62751955,42.653858,7.7675405,7.7675405,92.712708,127.59903,84.945168,2,0,0,0.26845637,0.54362416,1,-0.45969999,25.385227,3.1243138,0,39.365837,0,65.794373,0,0,0,0,2.5639801,0,28.509541,0,0,0,0,39.365837,65.794373,23.469999,0.85240519,3.321928,1.9086127,4.7417293,135.36656,138.0379,0,0,0,0,110.15691,0,13.566921,89.138,32,3,20,0.54909593,1,0.0013606894,0,0,0,0,0,0,0,1,0.55045664,0,negative
289,O1[C@H](CO)[C@@H](O)C[C@@H]1N1C=NC(=NC1=O)N,Decitabine,Source Mulliner_Liew,29.689516,0,0,1,2,6,0,0,0,28,3,9,16,4,51.586388,1.842371,0,0,8,0,0,12,0,4,4,0,0,1.9390887,-2.5141184,-0.64163119,0.77054083,2.7546141,-2.6659803,-0.70861828,0.58031982,2.6357286,-2.3137138,-0.4828586,0.85910398,2.961282,19.952484,2,0.11764706,0,29,3,17,4,2,0.11764706,26,0,11.706742,8.3535299,4.7236147,5.0080719,7.6133924,4.7657323,1.5580782,1.5580782,3,0,0.87135535,9,0,-0.82152557,-0.43681189,0.16819723,2.4773188,-1.3703874,-0.48924801,0.054200001,2.3823564,-0.52682251,-0.21912231,0.24972466,2.6972954,12.456747,5.1041665,2.6514049,9.6699753,3.8895316,1.9924401,2.3507297,8,4,1,0,-1.239,-0.63846999,5.1696649,0,1,11,1,2,3,0,5.0819998,-5.0819998,2.3577437,-2.3577437,0.15040672,0.16641659,17.232086,41.183151,39.803181,17.238026,36.329918,0,17.440542,0,0,0,5.6825762,19.249496,0,24.689957,0.55352801,0.22674102,0.20077527,0.44647196,0.77325898,0.24569671,121.13902,49.622028,43.939453,97.709915,169.22691,53.770462,0.44444445,0.80000001,5.0819998,-5.0819998,0.16548602,0.16725698,0.19568019,0.22674102,0.22674102,0.8043198,0.77325898,0.57757878,42.824402,49.622028,49.622028,176.02454,169.22691,126.4025,5,0,2,0.16548602,0.16725698,1,-1.7668,83.667641,9.853363,46.762539,20.926258,0,33.57106,0,0,18.868406,23.862217,5.3720002,34.862103,87.465828,0,18.977119,32.897186,18.868406,27.655308,16.78553,120.74,0.56510133,5.0874629,2.8651621,7.6967945,218.84894,261.90002,27.435829,0,0,17.742489,54.784008,70.862167,72.312157,228.20799,434,23,82,0.010671669,0,0.015146083,0,0,0,0,0,0,0,0,0.025817752,1,positive
290,O=C/1C=CC=C\C\1=C/1\N\C(\NN\1c1ccc(cc1)C(O)=O)=C\1/C=CC=CC/1=O,Deferasirox,Source Liew,53.469894,0,0,3,4,4,0,6,0,43,4,8,28,16,69.732475,1.6216854,0,0,21,0,0,15,0,3,4,0,0,1.4808099,-2.3232627,-0.60940385,0.63201851,2.4260073,-2.4509184,-0.53861356,0.68416917,2.4152985,-1.977614,-0.41841856,0.77277207,2.7622232,21.252106,2,0.064516127,6,46,9,31,1,2,0.064516127,31,0,19.672998,14.547376,11.428204,13.681434,13.541714,8.4828672,6.2260675,8.9326534,0,0,0.77795869,12,0,-0.81827152,-0.47323492,0.082250796,2.5878615,-1.1716897,-0.35252735,0.16445385,2.6279581,-0.4510377,-0.22803271,0.19871898,2.8953903,21.240376,9.4276857,4.6944447,13.640625,5.945353,2.9222438,2.896369,7,3,1,0,3.747,-4.9153199,10.161427,0,1,25,1,4,3,0,5.4299998,-5.4320002,2.3053973,-2.3053973,0.12632833,0.1420534,8.9080906,77.982834,17.238026,16.917038,10.324173,14.708499,0,98.03923,49.019615,0,0,4.0122457,40.700764,7.7675405,0.77572578,0.57734078,0.1518455,0.22427422,0.42265925,0.072428718,268.10483,199.5394,52.480549,77.513222,146.07866,25.032671,0.5,1,5.4299998,-5.4320002,0.11675875,0.11966126,0.67690265,0.57734078,0.1518455,0.32309738,0.42265925,0.17125186,233.94977,199.5394,52.480549,111.66828,146.07866,59.187737,6,0,4,0.11675875,0.11966126,1,2.1124001,38.900772,19.120686,47.724434,25.385227,27.047791,11.02699,0,211.71822,0,2.7567475,10.27777,71.586647,0,64.285995,14.212565,2.7567475,211.71822,19.120686,0,98.739998,0.39893496,5.9541965,3.3800168,9.3514795,345.61807,479.93292,27.133842,0,0,15.103616,203.0271,54.006664,69.3713,373.36798,1976,46,150,0.14468233,0,0.080330066,0,0.2,0,0,0,0,0,0,0.42501241,1,positive
291,O(CC)C(=O)[C@@H](N[C@H](C(=O)N(CC(O)=O)C1Cc2c(C1)cccc2)C)CCc1ccccc1,Delapril,Source Mulliner_Liew,73.307373,0,0,2,3,5,0,12,0,65,3,8,33,23,95.632835,1.4712744,0,0,26,0,0,32,0,2,5,0,0,1.6104635,-2.6558514,-0.52367014,0.58209115,2.6861346,-2.8366117,-0.47233596,0.63614577,2.626179,-2.3966124,-0.39578745,0.72089404,2.9500017,42.412624,12,0.34285715,12,67,3,35,7,13,0.37142858,52,0,23.794317,19.198265,16.170843,17.802753,15.884249,11.442962,8.7388,10.775188,2,0,0.71962988,15,0,-0.83043671,-0.38718474,0.066168845,2.8921509,-1.1550095,-0.32657063,0.11834682,2.8669217,-0.52315444,-0.20992354,0.1734421,3.1369729,27.585306,13.921231,8.2734842,21.385361,10.701062,6.3204722,6.9347301,7,2,1,0,3.642,-4.5268698,12.791277,0,1,16,0,3,11,2,6.132,-6.132,2.8822784,-2.8822784,0.096914619,0.11446971,62.861366,89.489388,21.811338,0,23.273705,29.416998,0,78.926224,110.29414,0,0,0,40.837654,10.271297,0.77781761,0.51442319,0.10939834,0.22218242,0.48557681,0.11278407,363.38245,240.32932,51.108952,103.79965,226.8528,52.690701,0.46666667,0.875,6.132,-6.132,0.10746901,0.14677104,0.67892569,0.35966426,0.10939834,0.32107431,0.64033574,0.21167594,317.18195,168.0287,51.108952,150.00017,299.15341,98.891212,8,0,3,0.10746901,0.14677104,1,2.6095099,18.01075,23.874025,94.53244,64.75106,9.5567245,56.605217,0,158.78867,18.868406,66.652031,12.47685,82.58654,3.1243138,43.395977,21.50263,0,234.26228,60.115547,66.652031,95.940002,0.3442024,6.129283,3.6968863,9.8231344,467.1821,628.86633,27.133842,0,0,0,333.40958,44.870285,59.95026,452.55099,3353,48,164,0.062385917,0,0.855744,1,0.8,1,1,0,2,1,3,4.7181301,1,positive
292,Clc1c2c(C(O)=C3[C@H](C[C@@H]4[C@@](O)(C(=O)\C(=C(\O)/N)\C(=O)[C@H]4N(C)C)C3=O)[C@@H]2O)c(O)cc1,Demeclocycline,Source Liew,61.758652,0,0,3,4,9,0,6,0,53,9,18,32,18,93.102455,1.7566501,0,0,21,1,0,21,0,2,8,0,0,1.793342,-2.7676146,-0.59763348,0.6181671,2.8484485,-2.883296,-0.58060169,0.64988273,2.7972963,-2.5365615,-0.40975264,0.81764519,3.0743029,27.571346,1,0.028571429,6,56,5,35,4,1,0.028571429,45,0,23.858925,17.790478,12.171208,13.281574,14.849872,10.071794,6.2985473,7.6656852,5,0,0.86647433,11,0,-0.84903777,-0.45399493,0.067154638,3.067162,-1.3397619,-0.37598574,0.077735476,3.0500009,-0.52285057,-0.24630754,0.25982675,3.3088408,25.103674,8.5872574,3.4482758,20.777397,7.0616903,2.8228033,4.5851111,10,7,1,1,0.014,-2.7986,11.007153,0,1,22,0,4,2,3,7.1110001,-7.1110001,3.488173,-3.488173,0.062611833,0.11080565,53.799225,42.029472,32.396095,8.458519,68.537903,0,0,79.688499,29.581947,0,0,0,47.351883,38.8377,0.61383897,0.48781925,0.2151076,0.38616103,0.51218075,0.17105344,245.95377,195.46002,86.189583,154.72748,205.22122,68.537903,0.45454547,0.83333331,7.1110001,-7.1110001,0.069610462,0.12656447,0.41361794,0.36113098,0.2151076,0.58638209,0.63886899,0.37127447,165.72894,144.69841,86.189583,234.9523,255.98283,148.76271,6,0,4,0.069610462,0.12656447,0.4375,0.20379999,109.05286,20.187147,75.568619,50.770454,15.192742,76.980125,3.5006065,40.529797,25.337055,44.392071,11.06214,71.586647,79.279991,59.592045,36.751553,38.140617,54.154774,17.062834,104.94302,181.62,0.3597711,6.129283,3.2246816,9.7660599,400.68124,536.49365,0,0,0,17.742489,194.65245,38.325089,126.27785,464.858,2388,75,184,0.31177482,0,0.34926072,0,0.1,0,0,0,0,0,0,0.76103556,1,positive
293,O(C)c1c(OC)cc(cc1OC)C(O[C@@H]1C[C@H]2[C@H](C[C@H]3N(CCc4c5c([nH]c34)cccc5)C2)[C@H](C(OC)=O)[C@H]1OC)=O,Deserpidine,Source Mulliner_Liew,90.274132,0,0,3,4,7,0,15,0,80,1,8,42,30,120.333,1.5041625,0,0,32,0,0,38,0,2,8,0,0,1.1854308,-2.8980975,-0.56204683,0.52542943,2.8961751,-2.9231892,-0.45706281,0.61442,2.8919868,-2.6560757,-0.35652441,0.67258215,3.1297324,57.593864,7,0.14893617,16,85,2,47,4,9,0.19148937,67,0,29.542877,24.676937,20.463737,22.015779,20.413279,14.369699,9.037529,10.898979,6,0,0.75008941,18,0,-0.85674506,-0.41640151,-0.0065767202,3.2449856,-0.93144929,-0.30481762,0.10585184,3.2747152,-0.5276618,-0.20039441,0.13015102,3.4818497,31.961069,13.778618,5.9976931,26.320814,11.290717,4.8977404,7.0757356,10,1,1,1,3.68822,-5.3713999,15.602212,0,1,31,0,6,8,3,6.02,-6.0240002,3.5694056,-3.5694056,0.082452744,0.10545296,222.4306,117.53362,25.375559,8.6190128,0,29.416998,0,65.077194,36.764713,0,0,0,27.133842,15.159428,0.86902499,0.26325533,0.077246435,0.13097504,0.7367447,0.053728603,475.80069,144.13518,42.29327,71.710266,403.37579,29.416998,0.5,1,6.02,-6.0240002,0.10946844,0.13446215,0.54115862,0.23980057,0.089232787,0.45884141,0.76019943,0.36960861,296.29025,131.29344,48.85593,251.2207,416.21753,202.36476,9,0,6,0.10946844,0.13446215,0.61904764,4.2579699,32.999664,18.615242,86.584709,36.879158,46.222504,195.78775,0,110.57621,41.718781,15.730285,15.42462,80.724098,36.123978,30.017918,41.777451,4.7171016,162.46432,52.370083,176.91934,108.55,0.3002032,6.5545888,3.9001725,10.506742,547.51099,771.45734,37.148865,0,0,5.6825762,436.81009,34.424511,42.831444,578.66199,5996,82,232,0.34877703,0,0.83831185,1,0.7,1,4,1,4,1,4,9.8870888,0,negative
294,O1CC(=CC1=O)[C@H]1CC[C@]2(O)[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1([C@@H](C[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]4O[C@H](C)[C@@H](O[C@@H]5O[C@H](C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)C5)[C@@H](O)C4)[C@@H](O)C2)CC1)CC3)C,Deslanoside,Source Liew,147.30067,0,0,3,5,18,0,0,0,140,9,27,66,42,196.82378,1.4058841,0,0,47,0,0,74,0,0,19,0,0,0.73440379,-2.9918089,-0.53549594,0.61574477,3.0046449,-2.9609232,-0.56978464,0.52075559,3.0420964,-2.7460811,-0.4287664,0.70409846,3.2458844,99.099319,10,0.13513513,0,148,2,74,4,10,0.13513513,146,0,47.197212,38.6562,30.548794,30.833252,31.247133,24.45789,17.642504,17.981003,26,0,0.7826913,33,0,-0.8040241,-0.39269263,0.089830741,3.6058066,-0.95329028,-0.37775299,-0.0069154799,3.6416595,-0.54082054,-0.23823623,0.15109442,3.8169668,50.922207,19.785969,9.2526798,49.623901,19.273735,9.0106535,14.491485,19,9,0,3,1.408,-5.3779802,22.763264,0,1,49,0,9,18,5,12.012,-12.012,7.4490657,-7.4490657,0.038517404,0.052673206,213.23967,171.51128,34.334503,44.619633,92.917557,14.708499,0,128.06207,37.495354,0,0,0,13.566921,92.441666,0.74654722,0.32218167,0.12576693,0.25345281,0.6778183,0.12768586,629.26251,271.56601,106.00859,213.63464,571.33112,107.62605,0.4848485,0.94117647,12.012,-12.012,0.058774557,0.056610055,0.56822807,0.14292613,0.12838711,0.43177193,0.85707384,0.30338481,478.95782,120.47203,108.21712,363.93933,722.42511,255.7222,17,1,9,0.058774557,0.056610055,0.63636363,0.042300001,228.46704,7.7454643,253.99695,41.852516,17.643185,3.185575,0,17.643185,207.55246,166.63008,22.52442,122.86121,228.46704,17.643185,134.32132,0,225.19565,49.59798,166.63008,282.20999,0.21395577,7.2094536,4.8032556,11.739039,842.89716,1204.9323,33.59697,0,0,0,518.78162,76.046249,155.69926,943.08997,25932,136,380,0.031550929,0,0.75726825,1,0.2,0,3,1,3,1,3,6.9888191,0,negative
295,Clc1cc2c(N(C)C(=O)CN=C2c2ccccc2)cc1,Diazepam,Source Mulliner_Liew,42.010307,0,0,1,1,2,0,12,0,33,0,2,20,15,52.359291,1.5866451,0,0,16,1,0,13,0,2,1,0,0,1.8048301,-2.3992569,-0.59961963,0.62027055,2.4249942,-2.5308385,-0.46274725,0.78449517,2.4318204,-2.0784142,-0.42152348,0.86350912,2.7446651,18.88969,1,0.045454547,12,35,2,22,2,1,0.045454547,21,0,14.112519,11.762478,9.3259087,10.828063,9.6647034,6.7076035,4.5022707,6.357738,0,0,0.76512945,8,0,-0.82644606,-0.40744007,0.065225966,2.5099084,-1.0001423,-0.28705946,0.15371285,2.5974557,-0.46826077,-0.19320787,0.22595792,2.8295438,14.917356,6.405827,3.1224489,10.983979,4.6342187,2.2298164,2.5451083,3,0,1,0,3.109,-4.5316901,8.0551805,0,1,18,1,3,1,0,3.1199999,-3.1199999,1.3391987,-1.3391987,0.18592724,0.23376244,44.971672,56.052963,13.192325,0,12.949531,0,0,36.764713,90.856468,0,0,0,19.249496,0,0.88250124,0.53595167,0.070244111,0.11749876,0.46404833,0.047254652,241.83813,146.87068,19.249496,32.199028,127.16649,12.949531,0.5,1,3.1199999,-3.1199999,0.1823718,0.22307692,0.72511178,0.53595167,0.070244111,0.27488825,0.46404833,0.20464413,198.70758,146.87068,19.249496,75.32959,127.16649,56.080097,4,0,3,0.1823718,0.22307692,1,3.1538,3.1243138,8.0155315,23.862217,18.439579,6.37115,49.682716,3.5006065,141.14548,0,41.905392,8.1809998,23.862217,16.78553,3.1243138,9.8717566,2.7567475,141.14548,26.455109,72.04583,32.669998,0.49991596,5.4594316,2.8391504,8.39081,274.03717,372.15402,19.249496,0,0,0,225.88525,19.649082,19.249496,284.746,726,36,106,0.20951049,0,0.23759335,0,0,0,0,0,0,0,0,0.44710386,1,positive
296,O=C1C(N2CC2)=C(NC(OCC)=O)C(=O)C(N2CC2)=C1NC(OCC)=O,Diaziquone,Source Mulliner_Liew_Chen,50.707859,0,0,2,4,6,0,0,0,46,2,8,26,12,80.135513,1.7420764,0,0,16,0,0,20,0,4,6,0,0,1.7953899,-2.3966641,-0.4615522,0.29429826,2.6819596,-2.5501454,-0.41422254,0.28504023,2.5628741,-2.1557736,-0.21854548,0.56143773,2.9572313,34.80814,6,0.21428572,0,48,6,28,3,10,0.35714287,42,0,18.84457,14.586557,10.24264,10.861443,12.472764,8.4284334,3.9142137,4.4142137,0,0,0.81751555,13,0,-0.77609378,-0.44619888,-0.10363771,2.5945828,-1.1344488,-0.44437379,-0.037,2.5007889,-0.5137136,-0.22026695,0.12610136,2.8503344,20.727041,9,4.2244897,15.374918,6.5901599,3.0647755,3.8970451,10,2,1,0,-0.38600001,-2.92258,8.9190369,0,1,12,1,3,6,1,5.2160001,-5.2179999,2.8504536,-2.8504536,0.12810953,0.10458535,112.4847,60.363232,13.399102,17.238026,16.917038,0,38.399021,37.495354,0,0,0,27.133842,32.415134,0,0.67720526,0.27271482,0.16734506,0.32279474,0.72728515,0.15544967,240.98042,97.044334,59.548977,114.86504,258.80112,55.316059,0.46153846,0.85714287,5.2160001,-5.2179999,0.14953987,0.10923725,0.54473031,0.3156378,0.16734506,0.45526969,0.68436217,0.28792465,193.83981,112.31828,59.548977,162.00565,243.52718,102.45667,7,1,3,0.14953987,0.10923725,0.46153846,-0.3152,36.0215,32.257122,69.724205,115.61083,0,11.02699,0,0,0,114.37646,8.7527399,117.44864,6.2486277,36.0215,11.02699,0,0,141.61932,66.652031,116.82,0.41210872,5.8073549,3.2712274,9.1477566,355.84546,445.68936,54.267685,0,0,11.365152,210.93008,60.323574,65.632835,364.358,1577,43,136,0.046967208,0,0.019530173,0,0,0,0,0,0,0,0,0.066497386,1,positive
297,Clc1cc2S(=O)(=O)N=C(Nc2cc1)C,Diazoxide,Source Mulliner_Liew,27.631552,1,1,0,0,3,0,6,0,21,1,4,14,8,44.587181,2.1231992,0,0,8,1,0,7,0,2,2,0,1,2.1473501,-2.4238176,-0.51006705,0.54506898,2.4339211,-2.430244,-0.36659098,0.6998716,2.4657495,-2.047981,-0.23816904,0.78491998,2.7775149,16.528448,0,0,6,22,1,15,2,0,0,15,0,10.344935,8.8543997,4.7320509,5.4307213,6.4880004,5.6886826,2.2380338,3.0436769,0,0,0.94469631,7,0,-0.92269218,-0.38609177,0.023708753,2.2715755,-0.99371308,-0.37626904,0.17761518,2.3593173,-0.46703544,-0.13895623,0.2549226,2.587677,10.515555,3.5387523,2.0204082,9.8340893,3.2912242,1.8711764,2.3118708,4,1,1,0,2.029,-2.8248401,5.4594865,0,1,11,1,2,0,0,3.1240001,-3.1240001,0.98666197,-0.98666197,0.31467205,0.45241842,32.605732,36.270359,0,10.105608,0,0,4.1846013,43.257484,29.581947,40.091728,0,0,0,0.13689101,0.97797787,0.57618886,0.00069758936,0.022022098,0.42381114,0.02132451,191.91286,113.06805,0.13689101,4.3214922,83.166306,4.1846013,0.42857143,0.75,3.1240001,-3.1240001,0.47919333,0.20806658,0.64255083,0.56442654,0.20500295,0.35744914,0.43557346,0.15244621,126.09055,110.75988,40.228622,70.143806,85.474472,29.915184,4,0,2,0.47919333,0.20806658,1,1.8726,0,68.510361,6.6407428,0,0,16.730511,3.5006065,52.929554,0,75.231407,5.5369501,48.171688,15.179776,1.5507339,3.5006065,20.767498,52.929554,2.3279202,79.115402,58.529999,0.61744827,4.9068904,2.4305341,7.3445406,196.23436,244.179,40.091728,0,0,5.6825762,121.81978,21.296171,45.774307,230.675,268,22,76,0.17221011,0,0.054019552,0,0,0,0,0,0,0,0,0.22622967,1,positive
298,BrC[C@H](Br)CCl,Dibromochloropropane,Source Liew,16.893965,1,1,0,0,0,0,0,0,11,0,0,6,6,19.68922,1.789929,0,2,3,1,0,5,0,0,0,0,0,2.7541847,-2.4320991,-0.061084956,0.042474072,2.4683385,-2.5046492,0.123,0.55965757,2.4673324,-2.1581397,0.1057,0.58081079,2.7741578,8.4660349,2,0.40000001,0,10,0,5,4,2,0.40000001,10,0,4.9915638,7.0533791,1.9915638,1.9915638,2.8080604,4.1409039,0.81649661,0.81649661,1,0,1.4668684,4,0,-0.72517598,-0.22030716,-0.11752593,1.7864527,-0.88122451,-0.037,0.35506397,1.9248315,-0.47759366,-0.054299999,0.39768386,2.1312211,6,3.2,3,15.774897,10.150753,11.338466,26.687847,0,0,1,0,2.4849999,-2.5428801,3.5472834,1,1,0,1,0,2,0,0.75,-0.75,0.30088505,-0.30088505,0.14642422,0.41297033,41.084431,0,0,0,0,0,0,0,87.249695,29.581947,0,0,0,0,1,0.73983377,0,0,0.26016623,0,157.91608,116.83164,0,0,41.084431,0,0.5,1,0.75,-0.75,0.38666666,0.38666666,0.13505231,0.73983377,0.73983377,0.86494768,0.26016623,0.12511393,21.326929,116.83164,116.83164,136.58914,41.084431,19.757502,2,1,0,0.38666666,0.38666666,1,2.3836,0,0,4.2803254,37.921371,0,0,0,0,0,131.05682,3.7228999,0,0,0,4.2803254,0,0,37.921371,131.05682,0,0.85240519,3.321928,1.8256052,4.7600174,157.91608,161.11465,0,0,0,0,153.05571,0,0,236.334,31,4,20,0.34539187,0,0.0027941603,0,0.2,0,0,0,0,0,0,0.548186,1,positive
299,O1c2c(cccc2)C(=O)C(CC=2C(=O)c3c(OC=2O)cccc3)=C1O,Dicumarol,Source Mulliner_Liew,46.253517,0,0,4,4,4,0,12,0,37,4,8,25,15,53.509827,1.4462116,0,0,19,0,0,12,0,0,6,0,0,1.4660274,-2.3707066,-0.78906864,0.76056069,2.4567471,-2.3473926,-0.7159164,0.83526707,2.5049634,-2.1052098,-0.58645558,0.93889433,2.7252159,18.866484,2,0.071428575,12,40,4,28,2,2,0.071428575,24,0,17.551678,12.85333,10.325909,12.137464,12.058551,7.5337658,5.8618073,8.1161566,0,0,0.80845505,12,0,-0.74278212,-0.52433538,0.15514979,2.5260601,-0.7898218,-0.36961725,0.2057059,2.607481,-0.46428481,-0.26122829,0.26873621,2.8013463,18.367348,7.5526471,3.453032,12.940544,5.2368112,2.3656225,2.7106872,6,2,1,0,2.6659999,-5.2007198,8.7257538,0,1,22,1,4,2,0,3.9560001,-3.96,2.2232103,-2.2232103,0.0986799,0.15287662,17.232086,59.874287,0,46.334038,20.648346,0,0,49.019615,49.019615,0,0,0,32.141354,15.535081,0.7642383,0.5028069,0.16451244,0.23576169,0.4971931,0.071249239,221.47964,145.71567,47.676434,68.324783,144.08876,20.648346,0.5,1,3.9560001,-3.96,0.11855409,0.14393939,0.69311851,0.51804852,0.14723352,0.30688152,0.4819515,0.159648,200.8688,150.13275,42.668922,88.935623,139.67168,46.266697,6,0,4,0.11855409,0.14393939,1,3.4663,21.999775,11.375222,0,50.770454,54.095581,20.973713,0,141.14548,18.868406,10.486856,8.67276,47.724434,21.999775,50.770454,37.831718,0,160.01389,11.375222,0,93.059998,0.43513325,5.8073549,3.2873161,9.0065184,289.80441,415.97736,0,0,0,0,168.02765,51.341549,54.267685,336.29898,1424,46,138,0.36450705,0,0.056587365,0,0,0,2,1,2,1,2,4.4210944,0,negative
300,Oc1ccc(cc1)/C(=C(\CC)/c1ccc(O)cc1)/CC,Diethylstilbestrol,Source Mulliner_Liew,46.619862,0,0,1,2,2,0,12,0,40,2,4,20,18,49.379913,1.2344978,0,0,18,0,0,20,0,0,2,0,0,1.9691299,-2.4979758,-0.64223796,0.7036435,2.4462528,-2.3068998,-0.53807992,0.80591482,2.6411602,-2.2084968,-0.49986199,0.85431087,2.7575855,21.86414,4,0.19047619,12,41,1,21,3,4,0.19047619,28,0,14.53517,11.927443,11.033015,12.53517,9.6513968,6.9612684,6.5140548,8.4966965,0,0,0.66828102,11,0,-0.77634972,-0.38082269,0.082937621,2.5737283,-0.76178998,-0.26386139,0.16445385,2.7628119,-0.51547956,-0.21605732,0.19305076,2.8765302,16.371881,7.8520408,4.25,12.167507,5.7367263,3.0663648,3.490083,2,2,1,0,5.0619998,-5.2263999,8.2474928,0,1,13,1,2,4,1,2.596,-2.598,1.3509737,-1.3509737,0.16085677,0.26635018,42.653858,51.040127,0,0,20.648346,0,0,75.256401,86.514969,0,0,0,0,15.535081,0.87593496,0.60794508,0.053266399,0.12406506,0.39205489,0.070798665,255.46536,177.30646,15.535081,36.183426,114.34233,20.648346,0.45454547,0.83333331,2.596,-2.598,0.1733436,0.2047729,0.87593496,0.40456671,0.053266399,0.12406506,0.59543329,0.070798665,255.46536,117.99139,15.535081,36.183426,173.65739,20.648346,6,0,2,0.1733436,0.2047729,1,4.8285999,50.770454,0,0,0,6.37115,0,0,147.51663,37.736813,77.138885,8.36096,0,50.770454,0,16.858006,6.37115,178.88228,0,66.652031,40.459999,0.48464775,5.3923173,3.1173522,8.360673,291.64877,401.56161,0,0,0,0,242.65305,0,27.133842,268.35599,814,30,98,0.48470759,0,0.003814101,0,0,0,2,1,1,0,1,3.4885216,1,positive
301,S1c2c(N(CCN(C)C)C(=O)[C@H](OC(=O)C)[C@@H]1c1ccc(OC)cc1)cccc2,Diltiazem,Source Mulliner_Liew_Chen,64.364616,0,0,3,4,4,0,12,0,55,0,4,29,21,87.655853,1.5937428,0,0,22,0,0,26,0,2,4,0,1,1.8434407,-2.6268151,-0.54112113,0.52408117,2.6190031,-2.7520952,-0.44505095,0.58780283,2.6568346,-2.3389025,-0.36219332,0.70066118,2.9043133,40.411381,6,0.19354838,12,57,2,31,5,7,0.22580644,43,0,20.965891,17.939882,14.187716,15.68987,13.901086,10.313424,5.559401,7.3601732,2,0,0.74540472,13,0,-0.86001146,-0.39191943,0.020275602,2.8117566,-1.0041566,-0.32358044,0.11020007,2.8868082,-0.51568937,-0.18940938,0.16086869,3.100363,23.658689,11.039481,6.0357141,19.363047,8.966712,4.875071,5.9869957,6,0,1,0,3.2639999,-4.7829199,11.597378,0,1,18,1,3,7,0,4.895,-4.8959999,2.3435695,-2.3435695,0.11085161,0.14845397,125.49921,75.504486,0,4.9049287,0,27.65803,0,97.705536,49.019615,19.760618,0,0,27.133842,5.0075121,0.86163759,0.45957884,0.074367926,0.13836244,0.54042113,0.063994512,372.39441,198.62712,32.141354,59.799385,233.56667,27.65803,0.46153846,0.85714287,4.895,-4.8959999,0.13462716,0.16544117,0.57668149,0.35204056,0.12008958,0.42331851,0.64795941,0.30322891,249.23816,152.14975,51.901974,182.95563,280.04404,131.05365,7,0,3,0.13462716,0.16544117,1,3.464,14.124202,16.128561,65.19297,36.879158,3.185575,102.72897,0,141.14548,2.7759552,73.545731,11.4607,58.724319,14.124202,4.6750479,17.673607,2.7567475,141.14548,49.883404,166.7238,59.080002,0.3796615,5.9541965,3.3409369,9.4697104,432.19379,556.10864,29.637598,0,0,0,353.88773,30.161787,29.637598,414.526,2077,50,148,0.40038949,0,0.88564992,1,0.1,0,2,1,1,0,2,4.3860393,1,positive
302,O[C@H]1C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@H]1C\C=C/CCCC(O)=O,Dinoprost,Source Mulliner_Liew,61.880962,0,0,4,6,5,0,0,0,59,5,10,25,19,76.054001,1.2890508,0,0,20,0,0,34,0,0,5,0,0,2.2749794,-2.6654589,-0.54997236,0.59398746,2.813014,-2.6142144,-0.52753991,0.5732367,2.8054461,-2.4175112,-0.42326269,0.70868456,3.0444024,38.127037,12,0.47999999,0,59,3,25,8,12,0.47999999,56,0,18.65649,15.257216,13.060114,13.656489,11.951596,9.5458107,8.343483,9.0648451,5,0,0.69229275,17,0,-0.80112267,-0.38649663,0.082651168,2.8452389,-0.8850857,-0.32187343,0.080043808,2.8982053,-0.53595865,-0.2330125,0.19506314,3.0692081,23.040001,13.211238,9.4824486,20.787542,11.86624,8.4884672,9.8667984,5,4,1,0,2.6730001,-3.03634,9.8915815,0,1,7,1,1,13,1,4.4120002,-4.4120002,2.4361482,-2.4361482,0.10656053,0.1606622,115.50651,44.572487,0,0,41.296692,14.708499,0,34.805252,93.871231,0,0,0,13.566921,31.070162,0.74154377,0.44508108,0.11463107,0.25845623,0.55491894,0.14382514,288.75549,173.31357,44.637081,100.64227,216.08418,56.005188,0.47058824,0.8888889,4.4120002,-4.4120002,0.14936537,0.15412511,0.57786947,0.2405168,0.2405168,0.42213053,0.75948322,0.18161373,225.02107,93.6567,93.6567,164.37668,295.74106,70.719978,9,0,1,0.14936537,0.15412511,1,3.0429001,76.155678,7.7454643,43.268166,25.385227,8.8215923,0,0,70.572739,169.81564,33.326015,9.8143196,23.862217,76.155678,34.206818,19.405949,0,240.38838,7.7454643,33.326015,97.989998,0.40217918,5.643856,3.7943058,8.9595413,389.39777,512.04779,0,0,0,0,264.71152,14.708499,67.834602,354.487,1888,30,112,0.15037079,0,0.26519144,0,0.1,0,0,0,0,0,0,0.51556224,0,negative
303,O1CCOCC1,Dioxane,Source Mulliner_Liew,13.978344,1,1,0,0,2,0,0,0,14,0,2,6,4,19.302969,1.3787835,0,0,4,0,0,8,0,0,2,0,0,2,-2.5883143,-0.15970507,0.058260176,2.5547957,-2.6818323,0.026012713,0.123,2.4500775,-2.3515859,0.1057,0.10710025,2.7747483,12.577656,0,0,0,14,0,6,2,0,0,14,0,4.2426405,3.6449237,2.8284271,2.8284271,3,2.1547005,1,1,0,0,0.74014091,3,0,-0.80097163,-0.33677033,-0.10173982,2.007849,-0.88192695,-0.19431752,-0.037,1.9501584,-0.51410812,-0.10251064,-0.054299999,2.2071021,4.1666665,2.2222223,1.3333334,4.1666665,2.2222223,1.3333334,1.5432099,2,0,1,0,-0.226,-0.024660001,2.2725201,0,1,6,1,1,2,0,1.12,-1.12,0.75048238,-0.75048238,0.094739392,0.5,0,93.928261,0,0,0,0,0,0,0,0,0,0,0,5.0075121,0.94938624,0.050613768,0.050613768,0.050613768,0.94938624,0,93.928261,5.0075121,5.0075121,5.0075121,93.928261,0,0,0,1.12,-1.12,0.25,0.5,0.34490141,0.050613768,0.050613768,0.65509856,0.94938624,0.6044848,34.123089,5.0075121,5.0075121,64.812683,93.928261,59.805172,3,0,1,0.25,0.5,1,0.033199999,0,0,21.999775,83.705032,0,0,0,0,0,0,2.1638,21.999775,0,0,0,0,0,83.705032,0,18.459999,0.91829586,3.5849626,1.5219281,4.7821221,98.935776,119.03949,5.0075121,0,0,0,88.233894,0,5.0075121,88.105995,27,3,24,0.38915068,0,0.00067854155,0,0,0,0,0,1,0,0,1.3898293,1,positive
304,S(c1ccccc1)c1ccccc1,Diphenyl,Source Mulliner_Liew,30.687929,0,0,1,1,0,0,12,0,23,0,0,13,13,27.803095,1.2088301,0,0,12,0,0,10,0,0,0,0,1,1.7073818,-2.2203414,-0.64720237,0.69922686,2.1624415,-1.9961002,-0.53807992,0.80591482,2.4178143,-1.8697523,-0.49986199,0.85431087,2.5399694,13.21207,2,0.14285715,12,24,0,14,2,2,0.14285715,12,0,8.9328747,7.9982476,6.7735028,8.2257681,6.4494896,5.0461121,3.8213673,5.6329932,0,0,0.69969684,8,0,-0.75204724,-0.38717487,0.077811688,2.1240449,-0.55370927,-0.25254291,0.16445385,2.3460491,-0.41393283,-0.20586926,0.19305076,2.4652364,9.5510206,5.0242214,3,7.2909293,3.7401779,2.1859105,2.0976441,0,0,1,0,4.152,-4.2301402,5.9478188,0,1,12,1,2,2,0,1.704,-1.7029999,0.64759183,-0.64759183,0.097070187,0.13810897,8.3692026,42.653858,0,0,0,0,0,49.019615,93.290039,0,0,0,0,0,1,0.73608679,0,0,0.26391324,0,193.33272,142.30966,0,0,51.023064,0,0.5,1,1.704,-1.7029999,0.08802817,0.11920141,0.8977896,0.73608679,0.10221042,0.10221042,0.26391324,0,173.5721,142.30966,19.760618,19.760618,51.023064,0,4,0,2,0.08802817,0.11920141,1,3.8378,0,0,0,0,0,3.1014678,0,176.43184,0,32.21954,5.7007999,0,0,3.1014678,0,0,176.43184,0,32.21954,0,0.64772749,4.8073549,2.7657692,7.0620117,193.33272,266.22672,0,0,0,0,186.21477,0,0,186.278,264,14,62,0.1209854,0,0.0059165023,0,0,0,0,0,0,0,0,0.12690191,1,positive
305,Clc1cc(Cl)ccc1OCCOS(O)(=O)=O,Disul-sodium,Source Mulliner_Liew,30.684343,0,0,1,2,5,0,6,0,24,3,8,16,10,48.429459,2.017894,0,0,8,2,0,8,0,0,5,0,1,2.1408551,-2.4237258,-0.64286554,0.6270895,2.4527373,-2.5536304,-0.42100167,0.87915486,2.4201298,-2.1890981,-0.34081385,0.94898164,2.7077532,19.893656,5,0.3125,6,24,0,16,6,5,0.3125,18,0,12.181798,10.219003,4.6462646,5.2675848,7.3828287,6.2011242,2.2380338,2.9663265,0,0,1.0355346,10,0,-0.77962083,-0.40157416,0.034398429,2.1422985,-0.92090499,-0.37455007,0.27565956,2.2772558,-0.5076794,-0.13649999,0.34725887,2.4266503,14.0625,6.0743804,5.7777777,15.875024,6.9144249,6.6176972,6.8604159,5,1,1,0,1.83374,-3.1789501,6.0452194,0,1,6,1,1,5,0,3.6129999,-3.615,1.1375673,-1.1375673,0.23570271,0.30143812,13.050518,64.207779,10.324173,0,0,16.512768,0,36.764713,91.18042,0,4.945097,10.208881,0,2.503756,0.88295704,0.58311564,0.05091203,0.11704296,0.41688439,0.066130929,220.4727,145.60286,12.712637,29.225405,104.09524,16.512768,0.5,1,3.6129999,-3.615,0.46138942,0.18921162,0.57383025,0.58311564,0.19893727,0.42616978,0.41688439,0.2272325,143.28432,145.60286,49.674255,106.41378,104.09524,56.739525,5,0,1,0.46138942,0.18921162,1,1.6259,33.930641,48.171688,18.832443,41.852516,0,0,7.0012131,52.929554,0,83.540718,5.9047599,56.717102,33.930641,0,12.244641,0,52.929554,41.852516,88.58432,72.830002,0.54356444,5,3.1518528,7.6501164,249.6981,277.26645,7.448853,0,0,0,168.20435,16.512768,55.473637,287.11899,516,18,76,0.18392242,0,0.048588648,0,0,0,0,0,0,0,0,0.23251107,1,positive
306,OC1=C2[C@@H]([C@H](c3c1c(O)ccc3)C)[C@H](O)[C@@H]1[C@@](O)(C(=O)\C(=C(/O)\N)\C(=O)[C@H]1N(C)C)C2=O,Doxycycline,Source Chen,63.339031,0,0,3,4,9,0,6,0,56,9,18,32,18,91.065277,1.6261657,0,0,22,0,0,24,0,2,8,0,0,1.8368785,-2.7782917,-0.61469054,0.60683483,2.8674815,-2.9235375,-0.57233524,0.60862839,2.7768297,-2.5507591,-0.41540185,0.76916248,3.0874457,30.430967,1,0.028571429,6,59,5,35,4,1,0.028571429,48,0,23.858925,17.604179,13.118802,14.281574,14.866709,10.0157,6.809401,8.2598724,6,0,0.81553572,11,0,-0.84900254,-0.46177334,0.063994937,3.1304786,-1.339765,-0.39205527,0.060780071,3.0932286,-0.52298498,-0.24193278,0.19978546,3.3689637,25.103674,8.5872574,3.3703513,19.826143,6.7271857,2.6252315,4.167942,10,7,1,1,-0.56,-2.43923,10.952394,0,1,22,0,4,2,2,7.0840001,-7.0840001,3.549377,-3.549377,0.061532181,0.1100774,55.601711,46.294857,32.396095,8.458519,68.537903,0,0,60.940823,43.257484,0,0,0,47.351883,38.8377,0.61479622,0.47398257,0.21457437,0.38520378,0.52601743,0.1706294,246.94949,190.38789,86.189583,154.72748,211.28909,68.537903,0.45454547,0.83333331,7.0840001,-7.0840001,0.069875777,0.12704687,0.41507155,0.317099,0.21457437,0.58492845,0.68290097,0.37035409,166.72469,127.37138,86.189583,234.9523,274.3056,148.76271,6,0,4,0.069875777,0.12704687,0.53125,-0.50419998,109.05286,20.187147,82.03727,50.770454,15.192742,76.980125,4.4107962,58.172981,0,38.569443,11.03454,71.586647,79.279991,59.592045,37.661743,38.140617,52.929554,17.062834,99.120392,181.62,0.3597711,6.129283,3.1767395,9.7729616,401.67697,544.96692,0,0,0,17.742489,192.16774,38.325089,126.27785,444.44,2336,76,184,0.10434086,0,0.31481081,0,0,0,0,0,0,0,0,0.41915166,1,positive
307,OC(=O)CC[C@H](NC(=O)c1ccc(cc1)[C@@H](Cc1nc2c(nc(nc2N)N)nc1)CC)C(O)=O,Edatrexate,Source Mulliner_Liew,67.099823,0,0,3,5,9,0,16,0,59,7,16,34,16,101.61092,1.7222189,0,0,22,0,0,25,0,7,5,0,0,1.4497733,-2.6080558,-0.62367284,0.65986985,2.5986557,-2.705251,-0.53659225,0.72987854,2.6984015,-2.3534732,-0.46159238,0.80654931,2.8393767,34.824177,10,0.27777779,17,61,3,36,5,11,0.30555555,41,0,24.827698,18.432606,12.869879,14.292164,16.171944,10.575409,6.5763512,7.9562564,2,0,0.79226691,19,0,-0.81049579,-0.47320911,0.093850523,2.7070847,-1.3403577,-0.40227586,0.16311507,2.7736261,-0.52380824,-0.24166889,0.21654016,2.9714651,28.569445,13.5168,8.2580643,20.172974,9.4357023,5.718473,5.5984168,12,7,0,2,0.80458999,-4.44802,12.268095,1,1,17,0,3,10,3,8.7639999,-8.7639999,3.6263802,-3.6263802,0.077817887,0.093770184,62.094486,49.037785,55.512127,19.809576,36.329918,42.366531,0,52.822289,43.257484,0,5.6825762,17.047728,54.003002,15.671971,0.63534784,0.41549891,0.19117266,0.36465216,0.58450109,0.17347948,288.21631,188.48505,86.722702,165.41914,265.15042,78.696449,0.47368422,0.89999998,8.7639999,-8.7639999,0.082154267,0.10269284,0.45678094,0.31662744,0.20369941,0.54321903,0.68337256,0.33951965,207.21204,143.63344,92.405273,246.42343,310.00204,154.01816,10,0,3,0.082154267,0.10269284,1,1.36827,83.805122,87.89183,51.706402,50.770454,32.990112,18.868406,4.4107962,91.646538,56.605217,37.553028,12.28906,71.586647,67.14212,68.781204,17.520662,8.0864592,229.05508,20.749712,33.326015,207.3,0.33644459,6.1699252,4.0071635,9.8518505,453.63547,590.06128,36.297226,0,0,41.167557,202.90019,80.42923,131.73247,467.48599,4071,53,172,0.26016462,0,0.25357169,0,0.2,0,1,0,2,1,1,3.7137363,1,positive
308,Fc1cc2c(nc1N1CCNCC1)N(C=C(C(O)=O)C2=O)CC,Enoxacin,Source Mulliner_Liew,45.09848,0,0,2,3,5,0,6,0,40,3,8,23,12,72.032005,1.8008002,0,0,15,0,1,17,0,4,3,0,0,1.7566913,-2.7053981,-0.60710001,0.60269302,2.619194,-2.8885458,-0.57037294,0.66803503,2.4988666,-2.4136882,-0.39280063,0.75205183,2.9048612,27.643518,3,0.12,6,42,3,25,3,3,0.12,33,0,16.560114,12.67355,9.1902342,9.9911995,11.024076,7.4523859,3.8231323,4.5985184,0,0,0.80786401,11,0,-0.84306884,-0.46010706,0.12790234,2.6300197,-1.1544342,-0.41744474,0.19157065,2.627773,-0.50766575,-0.2457667,0.19560541,2.9015856,17.811199,7.4861112,3.52,13.28422,5.5030856,2.5592222,3.1784432,7,2,1,0,0.266,-1.8738,8.105978,0,1,17,1,3,5,0,5.1069999,-5.1069999,2.1576409,-2.1576409,0.13715453,0.15172784,138.15756,10.739311,33.208679,9.0208454,18.782692,14.708499,0,12.254904,18.747677,0,0,17.591211,27.133842,7.9044313,0.7206139,0.27131277,0.17073657,0.27938613,0.72868723,0.10864957,222.12897,83.632065,52.629486,86.120674,224.61758,33.491192,0.45454547,0.83333331,5.1069999,-5.1069999,0.13824163,0.1762287,0.444691,0.26481882,0.13210347,0.555309,0.73518121,0.42320552,137.07585,81.630302,40.720848,171.1738,226.61934,130.45296,6,0,3,0.13824163,0.1762287,1,0.6214,24.259378,30.218605,32.983234,117.58311,27.047791,3.185575,0,34.85754,0,52.941967,8.2347002,47.724434,31.745644,58.765621,6.37115,4.6558404,34.85754,105.63097,33.326015,85.769997,0.45137304,5.643856,3.1655307,8.773262,308.24966,396.50729,19.249496,0,0,0,192.36053,45.548145,52.065914,320.32401,1116,41,122,0.059480995,0,0.063585572,0,0,0,0,0,0,0,0,0.12306657,1,positive
309,O=C1NC(=Nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)C1=C)N,Entecavir,Source Mulliner_Liew,39.027897,0,0,2,3,5,0,5,0,35,4,9,20,8,61.537468,1.7582134,0,0,12,0,0,15,0,5,3,0,0,1.754333,-2.5390406,-0.61919838,0.69878906,2.7507441,-2.6353476,-0.64928895,0.54473811,2.7784588,-2.3168266,-0.50968266,0.78844672,2.9890385,21.976105,2,0.090909094,5,37,3,22,4,2,0.090909094,29,0,14.438793,10.652388,6.9307213,7.7401223,9.5240755,6.2252316,2.988982,3.4687619,3,0,0.81663889,9,0,-0.82992882,-0.44677585,0.15546313,2.6641293,-1.3710524,-0.42096695,0.050974604,2.6919143,-0.5304845,-0.24776764,0.21478833,2.9142568,14.917356,5.6528926,2.4934359,10.878771,4.0479712,1.7617704,2.2018476,8,5,1,0,-1.464,-1.3089,6.9023557,0,1,16,1,3,3,0,5.0139999,-5.013,2.5868351,-2.5868351,0.10841832,0.15243876,12.796158,69.831429,4.2653861,43.747154,36.329918,12.949531,0,10.909853,22.301268,0,5.6825762,5.6825762,13.703812,22.186199,0.65108687,0.30902711,0.15965763,0.3489131,0.69097292,0.18925548,169.53381,80.466286,41.572586,90.852036,179.91957,49.279449,0.44444445,0.80000001,5.0139999,-5.013,0.14280015,0.16955915,0.34749281,0.31858695,0.27561009,0.65250719,0.68141305,0.3768971,90.482216,82.955536,71.764969,169.90364,177.43033,98.138672,5,0,3,0.14280015,0.16955915,0.55000001,-0.86140001,101.67839,25.842499,6.4686494,20.926258,31.02976,19.971104,0,16.78553,22.850374,34.428715,7.04632,23.862217,86.240608,22.421547,16.392941,35.225109,35.653934,28.084135,32.100792,125.76,0.49991596,5.4594316,2.967952,8.3672285,260.38586,339.543,24.932074,0,0,23.425066,93.550117,64.612183,75.490982,277.284,752,34,110,0.089994557,0,0.09773308,0,0,0,0,0,0,0,0,0.18772765,1,positive
310,S1/C(=C\C(=C\c2ccccc2)\C)/C(=O)N(CC(O)=O)C1=S,Epalrestat,Source Liew,44.37431,0,0,2,4,4,0,6,0,34,2,6,21,13,59.509773,1.7502874,0,0,15,0,0,13,0,1,3,0,2,1.7956698,-2.3282771,-0.52004361,0.57823217,2.4447865,-2.5304518,-0.49597919,0.7667473,2.4556987,-2.0485532,-0.38633919,0.85431087,2.7950277,21.527691,4,0.18181819,6,35,5,22,2,4,0.18181819,24,0,15.405413,12.908972,8.748559,10.120955,9.9692345,7.4013515,4.1689377,5.7684216,0,0,0.82161593,12,0,-0.81147403,-0.42375034,0.079686657,2.3440974,-0.97799742,-0.29573742,0.16445385,2.4574928,-0.47660178,-0.20348328,0.22561865,2.6805093,17.355371,8.0222225,5,14.121305,6.4554386,3.9893515,4.3409152,4,1,1,0,2.7590001,-5.38346,8.6796207,0,1,13,1,2,4,0,4.0479999,-4.0479999,1.738729,-1.738729,0.16081499,0.18974994,23.447832,42.573074,44.576836,0,10.324173,27.65803,0,35.419662,93.290039,0,0,0,27.133842,7.7675405,0.76654172,0.5240736,0.11179496,0.2334583,0.47592637,0.12166334,239.30745,163.61108,34.901382,72.883583,148.57994,37.982204,0.5,1,4.0479999,-4.0479999,0.16279644,0.16057312,0.52633899,0.55747718,0.27562135,0.47366101,0.44252282,0.19803965,164.31831,174.03938,86.046509,147.87271,138.15166,61.826202,6,1,2,0.16279644,0.16057312,1,2.9187,0,16.128561,47.724434,43.824806,3.185575,4.7363091,0,105.85911,17.643185,110.73759,8.7715797,47.724434,3.1243138,25.385227,7.9218841,0,105.85911,49.087009,110.73759,89.699997,0.46827638,5.4594316,3.3616798,8.4687119,312.19104,388.7522,44.951431,0,0,0,188.72972,38.309704,72.085274,319.405,1021,28,104,0.024082737,0,0.14741211,0,0,0,0,0,0,0,0,0.17149484,1,positive
311,S1SCCC(=O)N[C@@H](CCCC\N=C(\N)/N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc2c3c([nH]c2)cccc3)C(=O)N2[C@@H](CCC2)C(=O)N[C@@H](C1)C(=O)N,Eptifibatide,Source Liew,119.39085,0,0,3,5,10,0,9,0,106,11,21,57,28,189.9308,1.7918,0,0,35,0,0,49,0,11,9,0,2,1.5530789,-2.6461287,-0.53939229,0.52646571,2.7403347,-2.8468759,-0.49167731,0.50910467,2.6898148,-2.4001875,-0.31864119,0.68619412,2.9943695,68.791145,10,0.16666667,10,109,9,60,6,10,0.16666667,90,0,41.484188,32.755058,20.965891,22.542877,27.226162,20.85433,10.264856,11.732313,5,0,0.81459373,22,0,-0.8628118,-0.44113949,0.062564887,3.0838695,-1.3840735,-0.40794885,0.094801798,3.016829,-0.52741486,-0.2391274,0.20492819,3.3349895,49.653332,25.819235,16.661158,38.813129,20.08894,12.921268,13.679204,20,13,0,3,-1.464,-6.4002299,21.233545,0,1,38,0,3,26,4,14.41,-14.411,6.8384347,-6.8384347,0.038320042,0.054124471,184.63452,81.609039,15.729802,119.10973,100.97089,14.708499,0,57.970009,80.238068,0,0,0,114.21794,28.542244,0.67603159,0.35220939,0.17895786,0.32396841,0.64779061,0.14501056,539.2912,280.96826,142.76019,258.43958,516.76251,115.67939,0.45454547,0.83333331,14.41,-14.411,0.045732129,0.058982722,0.35530478,0.32689008,0.25427449,0.64469522,0.67310989,0.39042076,283.43753,260.77026,202.84258,514.29321,536.96045,311.45065,12,1,4,0.045732129,0.058982722,1,-2.05443,188.74532,49.580357,227.59311,115.17109,3.185575,35.653934,0,92.504196,132.07884,60.363499,21.298019,190.89774,19.909843,132.2245,23.095419,103.40866,238.73434,136.2419,60.363499,326.39001,0.22805569,6.9068904,4.1336951,11.434902,797.73077,1021.3398,100.65102,0,0,87.322922,394.55682,121.03679,215.10779,831.97699,13901,86,282,0.34621856,0,0.93620491,1,0.4,0,3,1,2,1,3,6.6824236,0,negative
312,OCCNC(=O)Cn1ccnc1[N+](=O)[O-],Etanidazole,Source Mulliner_Liew,26.59593,1,0,0,1,3,0,5,0,25,2,5,15,6,47.225639,1.8890256,0,0,7,0,0,10,0,4,4,0,0,2.309011,-2.4763813,-0.50852662,0.58128452,2.4793742,-2.6894884,-0.51240134,0.58189613,2.3638957,-2.2220135,-0.31761217,0.84519845,2.7127309,17.10607,5,0.33333334,5,25,2,15,5,6,0.40000001,18,0,11.259149,7.7896199,4.276021,4.6902347,7.1470656,4.1793861,1.1868867,1.4082483,0,0,0.88377625,9,0,-0.83125347,-0.45625004,0.086150058,2.2560461,-1.161888,-0.41557017,0.016301882,2.1861756,-0.51396412,-0.22826111,0.25420773,2.460727,13.066667,6.5540166,4.1652894,9.2874956,4.5329409,2.8166704,2.8066447,8,2,1,0,-1.233,-1.24511,4.9391208,1,1,5,1,1,5,0,3.8870001,-3.8870001,2.1351287,-2.1351287,0.20482935,0.18419182,13.192325,40.54361,42.022602,21.811338,10.324173,12.949531,15.681574,4.0280342,5.6825762,0,0,0,13.566921,41.83548,0.5742715,0.29378068,0.24996778,0.42572847,0.70621932,0.1757607,127.28049,65.113007,55.402401,94.357681,156.52515,38.955276,0.44444445,0.80000001,3.8870001,-3.8870001,0.24697711,0.1878055,0.22951373,0.35116196,0.35116196,0.77048624,0.64883804,0.41932431,50.869003,77.830894,77.830894,170.76917,143.80727,92.938271,5,1,1,0.24697711,0.1878055,1,-0.83380002,43.395977,31.029022,23.862217,90.300842,0,0,0,34.428715,0,20.338671,4.91819,30.947832,44.069847,68.945755,0,1.8990928,52.868294,44.624619,0,112.97,0.56650949,4.9068904,2.97259,7.4911938,221.63817,242.34753,19.249496,0,0,5.6825762,107.28453,62.562153,38.498993,214.181,404,17,68,0.052927904,0,0.016845543,0,0,0,0,0,0,0,0,0.069773443,1,positive
313,O(C(=O)N)C1(CCCCC1)C#C,Ethinamate,Source Mulliner_Liew,27.212309,1,0,0,1,1,0,0,0,25,1,2,12,8,37.461365,1.4984546,0,0,9,0,0,13,0,1,2,0,0,2.4880352,-2.7526894,-0.5535472,0.58682406,2.7432799,-2.6951833,-0.4939481,0.6811747,2.8356485,-2.5173926,-0.35012099,0.76409483,2.9771247,16.425692,1,0.083333336,0,25,1,12,2,3,0.25,23,1,9.0270977,7.006731,5.612884,6.3199911,5.684269,4.1468296,3.2457819,3.767767,0,0,0.71282542,6,0,-0.79390371,-0.44111568,0.029286578,2.4600759,-1.370317,-0.28946823,0.10474913,2.5309117,-0.52631968,-0.21576634,0.19548671,2.6812978,10.083333,4.296875,2.7777777,7.8406377,3.2567091,2.0631523,2.1278896,3,2,1,0,1.824,-2.33571,4.6329556,0,1,7,1,1,4,0,2.177,-2.177,1.2251109,-1.2251109,0.2934455,0.28222477,42.653858,0,4.2653861,17.238026,0,0,19.199511,34.805252,24.509808,25.854858,0,13.566921,2.503756,6.6511192,0.78080189,0.56414413,0.11880771,0.21919809,0.43585587,0.10039039,149.32719,107.89172,22.721796,41.921307,83.356781,19.199511,0.5,1,2.177,-2.177,0.35829124,0.36747819,0.69066775,0.33665702,0.11880771,0.30933228,0.66334295,0.19052456,132.08917,64.385147,22.721796,59.159332,126.86335,36.437538,3,0,1,0.35829124,0.36747819,1,1.4178081,32.897186,7.3166366,10.999887,17.030573,31.488184,0,0,0,94.342026,23.862217,4.5317402,34.862103,0,0,17.030573,32.897186,94.342026,38.804821,0,52.32,0.65002245,4.5849624,2.4121423,6.8762913,191.2485,234.57074,13.566921,0,0,17.742489,124.25941,21.703266,31.30941,167.20799,193,15,56,0.1066648,0,0.0064656148,0,0,0,0,0,0,0,0,0.11313041,0,negative
314,BrCC,Ethyl bromide,Source Mulliner_Liew,9.903965,1,1,0,0,0,0,0,0,8,0,0,3,3,10.39036,1.298795,0,1,2,0,0,5,0,0,0,0,0,1.6329932,-2.3175907,-0.024497075,0.03320257,2.2890394,-2.2516582,0.123,0.4186382,2.3955264,-2.0622811,0.1057,0.43928441,2.5769904,6.7560349,0,0,0,7,0,2,3,0,0,7,0,2.7071068,3.6710677,1.7071068,1.7071068,1.4142135,2.0958369,0.70710677,0.70710677,0,0,1.187744,2,0,-0.74973345,-0.18412009,-0.12679742,1.5207973,-0.7548216,-0.037,0.17684904,1.6909895,-0.49879077,-0.054299999,0.21071072,1.818339,3,2,0,7.2991118,8.8004694,0,21.411869,0,0,1,0,1.391,-1.0112799,1.8915423,1,1,0,1,0,0,0,0.23,-0.23,0.1476395,-0.1476395,0.25686353,0.62340117,30.071911,0,0,0,0,0,0,0,62.372528,0,0,0,0,0,1,0.67470288,0,0,0.32529715,0,92.444435,62.372528,0,0,30.071911,0,0.5,1,0.23,-0.23,1,1,0.4334994,0.47190344,0.47190344,0.5665006,0.52809656,0.094597161,40.074608,43.624847,43.624847,52.369831,48.819588,8.7449818,1,1,0,1,1,1,1.4012001,0,0,0,18.737934,0,0,0,0,0,79.280106,1.9468,0,0,0,0,0,0,18.737934,79.280106,0,0.99107605,2,0.91829586,2.5,92.444435,91.741989,0,0,0,0,88.88546,0,0,108.966,4,0,6,0.31706747,0,0.00048679335,0,0.2,0,0,0,0,0,0,0.51755428,1,positive
315,ClCC,Ethyl chloride,Source Liew,9.0339651,1,1,0,0,0,0,0,0,8,0,0,3,3,10.39036,1.298795,0,0,2,1,0,5,0,0,0,0,0,1.6329932,-2.3118403,-0.03818018,0.036480781,2.2952719,-2.2581191,0.123,0.3613596,2.3792038,-2.07376,0.1057,0.31594577,2.5448627,5.886035,0,0,0,7,0,2,3,0,0,7,0,2.7071068,2.8410003,1.7071068,1.7071068,1.4142135,1.5088905,0.70710677,0.70710677,0,0,0.81965059,2,0,-0.74307996,-0.19709972,-0.12351922,1.5247778,-0.75822759,-0.037,0.15235396,1.6591235,-0.50087148,-0.054299999,0.14042483,1.7644141,3,2,0,5.210916,5.205472,0,9.0417595,0,0,1,0,1.1849999,-0.68303001,1.6520513,1,1,0,1,0,0,0,0.28999999,-0.28999999,0.17741084,-0.17741084,0.2405282,0.70849365,32.339451,0,0,0,0,0,0,0,18.747677,29.581947,0,0,0,0,1,0.59910971,0,0,0.40089032,0,80.669075,48.329624,0,0,32.339451,0,0.5,1,0.28999999,-0.28999999,1,1,0.49677783,0.36670741,0.36670741,0.50322217,0.63329262,0.13651477,40.074608,29.581947,29.581947,40.594467,51.087128,11.01252,1,1,0,1,1,1,1.2451,0,0,0,19.183437,0,0,0,0,0,72.474655,1.6394,0,0,0,0,0,0,19.183437,72.474655,0,0.99107605,2,0.91829586,2.5,80.669075,78.710373,0,0,0,0,77.1101,0,0,64.514999,4,0,6,0.34958372,0,0.00084953906,0,0,0,0,0,0,0,0,0.35043326,1,positive
316,ClCCO,Ethylene chlorohydrin,Source Mulliner_Liew,9.8359652,1,1,0,0,1,0,0,0,9,1,2,4,3,14.919684,1.6577427,0,0,2,1,0,5,0,0,1,0,0,1.9747449,-2.3376448,-0.29116026,0.29777122,2.3460457,-2.4454236,-0.20414902,0.515136,2.2750814,-2.1064234,-0.1325154,0.5729335,2.5761034,5.886035,1,0.33333334,0,8,0,3,4,1,0.33333334,8,0,3.4142137,2.9953206,1.4142135,1.4142135,1.9142135,1.6180115,0.5,0.5,0,0,0.92298079,3,0,-0.79287797,-0.29475132,0.0055017052,1.6003217,-0.90172809,-0.2059837,0.080779262,1.6062376,-0.50635242,-0.12890396,0.24372385,1.8253264,4,3,4,5.9130168,5.210916,8.7809477,7.7030582,1,1,1,0,0.15000001,-0.15328,1.8290827,1,1,0,1,0,1,0,0.97000003,-0.97000003,0.51691782,-0.51691782,0.40517777,0.76191652,19.543293,23.482065,0,0,10.324173,0,0,0,0,29.581947,0,0,0,7.7675405,0.8005302,0.41179594,0.08564084,0.19946977,0.58820409,0.11382893,72.607307,37.349487,7.7675405,18.091713,53.349529,10.324173,0.33333334,0.5,0.97000003,-0.97000003,0.41237113,0.70103091,0.18811168,0.41179594,0.41179594,0.81188834,0.58820409,0.40009239,17.061544,37.349487,37.349487,73.637474,53.349529,36.287987,2,1,0,0.41237113,0.70103091,1,0.2175,25.385227,0,0,40.109695,0,0,0,0,0,39.148643,1.78058,0,25.385227,0,0,0,0,40.109695,39.148643,20.23,0.95443398,2.5849626,1.4591479,3.4464393,90.69902,87.232582,0,0,0,0,69.760124,0,13.566921,80.514,10,1,10,0.38330758,0,0.0010697814,0,0,0,0,0,0,0,0,0.38437736,1,positive
317,BrCCBr,Ethylene dibromide,Source Mulliner_Liew,12.287172,1,1,0,0,0,0,0,0,8,0,0,4,4,12,1.5,0,2,2,0,0,4,0,0,0,0,0,1.9747449,-2.2967017,-0.04793784,0.038996208,2.3100655,-2.3326058,0.123,0.58468604,2.3550394,-2.0128889,0.1057,0.62664402,2.6380386,6.9528279,1,0.33333334,0,7,0,3,3,1,0.33333334,7,0,3.4142137,5.3421354,1.4142135,1.4142135,1.9142135,3.2774603,0.5,0.5,0,0,1.5560565,3,0,-0.72262645,-0.2080407,-0.12100379,1.5335538,-0.84365594,-0.037,0.36036059,1.715646,-0.46801752,-0.054299999,0.4283683,1.9055178,4,3,4,12.83648,14.434632,32.408077,46.322468,0,0,1,0,1.8099999,-1.7776,2.5932925,1,1,0,1,0,1,0,0.46000001,-0.46000001,0.18183987,-0.18183987,0.21445356,0.5,34.551506,0,0,0,0,0,0,0,87.249695,0,0,0,0,0,1,0.71632868,0,0,0.28367132,0,121.80121,87.249695,0,0,34.551506,0,0.33333334,0.5,0.46000001,-0.46000001,0.5,0.5,0.14007697,0.71632868,0.71632868,0.85992301,0.28367132,0.14359434,17.061544,87.249695,87.249695,104.73966,34.551506,17.489964,2,1,0,0.5,0.5,1,1.7762001,0,0,0,37.475868,0,0,0,0,0,91.908188,2.7588,0,0,0,0,0,0,37.475868,91.908188,0,0.95443398,2.5849626,1.4591479,3.4464393,121.80121,120.72955,0,0,0,0,118.95403,0,0,187.862,10,1,10,0.25947949,0,0.00061494746,0,0.2,0,0,0,0,0,0,0.46009445,1,positive
318,ClCCCl,Ethylene dichloride,Source Liew,10.547172,1,1,0,0,0,0,0,0,8,0,0,4,4,12,1.5,0,0,2,2,0,4,0,0,0,0,0,1.9747449,-2.2853065,-0.068550363,0.044100881,2.3225195,-2.3438981,0.123,0.49084327,2.3200788,-2.0385478,0.1057,0.42772168,2.5831308,5.2128282,1,0.33333334,0,7,0,3,3,1,0.33333334,7,0,3.4142137,3.6820004,1.4142135,1.4142135,1.9142135,2.1035674,0.5,0.5,0,0,1.0453562,3,0,-0.70924211,-0.22804688,-0.11589912,1.5416476,-0.84669948,-0.037,0.29079327,1.6571717,-0.47481084,-0.054299999,0.2615588,1.8157887,4,3,4,8.3510389,8.2913504,16.208656,17.310347,0,0,1,0,1.398,-1.1210999,2.1143103,1,1,0,1,0,1,0,0.57999998,-0.57999998,0.24842201,-0.24842201,0.17752405,0.5,39.086586,0,0,0,0,0,0,0,0,59.163895,0,0,0,0,1,0.6021741,0,0,0.3978259,0,98.250481,59.163895,0,0,39.086586,0,0.33333334,0.5,0.57999998,-0.57999998,0.5,0.5,0.17365354,0.6021741,0.6021741,0.82634646,0.3978259,0.22417234,17.061544,59.163895,59.163895,81.188934,39.086586,22.02504,2,1,0,0.5,0.5,1,1.464,0,0,0,38.366875,0,0,0,0,0,78.297287,2.1440001,0,0,0,0,0,0,38.366875,78.297287,0,0.95443398,2.5849626,1.4591479,3.4464393,98.250481,94.666306,0,0,0,0,95.403297,0,0,98.959999,10,1,10,0.28978872,0,0.0010516075,0,0,0,0,0,0,0,0,0.29084033,1,positive
319,NCCN,Ethylenediamine,Source Mulliner_Liew,11.054344,1,1,0,0,2,0,0,0,12,2,4,4,2,15.01955,1.2516291,0,0,2,0,0,8,0,2,0,0,0,1.9747449,-2.4956565,-0.23638114,0.36171383,2.3966014,-2.7921665,-0.19440025,0.42271596,2.2065239,-2.2181609,-0.16199611,0.39201471,2.6616845,7.4256558,1,0.33333334,0,11,0,3,5,1,0.33333334,11,0,3.4142137,2.5689142,1.4142135,1.4142135,1.9142135,1.3164966,0.5,0.5,0,0,0.65257192,3,0,-0.84237975,-0.22351024,0.037276167,1.7676878,-1.3658445,-0.19558221,0.11762886,1.6380869,-0.50897694,-0.13577752,0.058309585,1.9945105,4,3,4,4,3,4,3,2,4,1,0,-1.5420001,1.02674,1.7117417,0,1,0,1,0,1,0,1.98,-1.98,0.65756994,-0.65756994,0.17984118,0.5,43.446194,0,34.476051,0,0,0,0,0,0,0,0,0,0,13.302238,0.85418129,0.14581874,0.14581874,0.14581874,0.85418129,0,77.922249,13.302238,13.302238,13.302238,77.922249,0,0.33333334,0.5,1.98,-1.98,0.18181819,0.5,0.18702812,0.14581874,0.14581874,0.81297189,0.85418129,0.66715312,17.061544,13.302238,13.302238,74.162941,77.922249,60.860703,2,0,0,0.18181819,0.5,1,-1.0962,65.794373,0,0,36.879158,0,0,0,0,0,0,1.8108799,0,0,0,0,65.794373,0,36.879158,0,52.040001,0.95443398,2.5849626,1.4591479,3.4464393,91.224487,92.09713,0,0,0,0,40.59901,0,35.484978,60.099998,10,1,10,0.17106491,0,0.00041824466,0,0,0,0,0,0,0,0,0.17148316,1,positive
320,N1CC1,Ethylenimine,Source Mulliner_Liew,7.9539652,1,1,0,0,1,0,0,0,8,1,2,3,2,10.39036,1.298795,0,0,2,0,0,5,0,1,0,0,0,2.25,-1.9798863,-0.36533278,0.49767545,2.5926416,-2.1230838,-0.34810984,0.51702887,2.4168053,-1.7834033,-0.27214998,0.61120433,2.8707948,6.1260352,0,0,0,8,0,3,2,0,0,8,0,2.1213202,1.9142135,1.4142135,1.4142135,1.5,1.2071068,0.5,0.5,0,0,0.66112036,1,0,-0.78093415,-0.31317163,0.07693848,1.6154473,-1.1000861,-0.32989413,0.13885738,1.509678,-0.44737878,-0.18707636,0.15856004,1.8451493,1.3333334,0.22222222,0,1.3333334,0.22222222,0,0.098765433,1,1,1,0,-0.45300001,0.49368,1.2749088,0,1,3,1,1,0,0,0.75999999,-0.75999999,0.3135725,-0.3135725,0.38914642,1,43.446194,0,8.6190128,0,0,0,0,0,0,0,0,0,0,0.13689101,0.99737769,0.0026223275,0.0026223275,0.0026223275,0.99737769,0,52.065208,0.13689101,0.13689101,0.13689101,52.065208,0,0,0,0.75999999,-0.75999999,0.47368422,0.88947368,0.83226913,0.50805509,0.0026223275,0.16773088,0.49194494,0.16510856,43.446194,26.52154,0.13689101,8.7559042,25.680557,8.6190128,1,1,1,0.47368422,0.88947368,1,-0.4104,18.01075,0,0,36.879158,0,0,0,0,0,0,1.28697,0,0,18.01075,0,0,0,36.879158,0,21.940001,0.91829586,2.5849626,-0,2.5849626,52.202099,65.145477,0,0,0,0,40.59901,0,5.6825762,43.069,3,0,12,0.3656081,0,0.0007761622,0,0,0,0,0,1,0,0,1.3663843,1,positive
321,ClC(Cl)C,Ethylidene chloride,Source Liew,10.547172,1,1,0,0,0,0,0,0,8,0,0,4,3,12,1.5,0,0,2,2,0,4,0,0,0,0,0,2.3237901,-2.2862213,-0.067475989,0.025532553,2.3225589,-2.2281256,0.123,0.55931103,2.4191709,-2.0500739,0.1057,0.47846851,2.5782461,5.2128282,0,0,0,7,0,3,3,0,0,7,0,3.5773504,3.8451371,1.5773503,1.5773503,1.7320508,1.8866576,0.57735026,0.57735026,0,0,1.0453562,2,0,-0.71403784,-0.22701488,-0.13446745,1.5418292,-0.7331261,-0.037,0.38655424,1.7248141,-0.49286237,-0.054299999,0.31717631,1.8127598,4,1.3333334,0,8.3510389,3.6850448,0,7.6934876,0,0,1,0,1.7333601,-1.3290401,2.0756269,1,1,0,1,0,0,0,0.57999998,-0.57999998,0.24473226,-0.24473226,0.4292376,0.42851844,12.796158,4.2653861,3.2773626,0,0,0,0,18.747677,0,59.163895,0,0,0,0,1,0.79298925,0,0,0.20701076,0,98.250481,77.911568,0,0,20.338907,0,0.5,1,0.57999998,-0.57999998,1,0.5,0.36446866,0.6021741,0.6021741,0.63553131,0.3978259,0.033357218,35.809223,59.163895,59.163895,62.441257,39.086586,3.2773626,1,1,0,1,0.5,1,1.8099999,0,0,5.0408592,0,0,0,0,0,0,111.62331,2.1168001,0,0,0,5.0408592,0,0,0,111.62331,0,0.95443398,2.5849626,1,3.5032582,98.250481,94.666306,0,0,0,0,88.572342,6.8309531,0,98.959999,9,0,12,0.38546073,0,0.0011285366,0,0,0,0,0,0,0,0,0.38658926,1,positive
322,O(C)c1cc(C)c(\C=C\C(=C\C=C\C(=C/C(OCC)=O)\C)\C)c(C)c1C,Etretinate,Source Liew,62.88979,0,0,2,3,2,0,6,0,56,0,2,26,22,69.208344,1.2358633,0,0,23,0,0,30,0,0,3,0,0,2.2654719,-2.412184,-0.25797042,0.1498795,2.3661196,-2.3885624,-0.15028921,0.25124353,2.5314748,-2.1458478,0.0054964726,0.35751477,2.6789517,37.586208,7,0.26923078,6,56,5,26,3,8,0.30769232,45,0,19.689871,16.973303,15.748559,17.275656,12.294131,8.8258038,7.5165076,9.6931782,0,0,0.65276307,17,0,-0.7886433,-0.37416402,-0.10483452,2.5664301,-0.88695472,-0.24976477,-0.037,2.721776,-0.51363206,-0.12717405,0.022497503,2.8601174,24.038462,12.456747,8.2799997,18.492672,9.475297,6.2474837,6.7393675,3,0,1,1,5.7309999,-7.8172898,10.840234,0,1,10,1,1,7,1,3.1340001,-3.135,1.6828393,-1.6828393,0.17044169,0.20657533,114.02951,74.594444,0,0,0,14.708499,0,135.78366,63.483059,0,0,0,13.566921,5.0075121,0.92097574,0.51722413,0.044101607,0.079024255,0.48277587,0.034922652,387.89069,217.84116,18.574432,33.282932,203.33246,14.708499,0.47058824,0.8888889,3.1340001,-3.135,0.22527122,0.18181819,0.82612425,0.27399975,0.044101607,0.17387576,0.72600025,0.12977415,347.94174,115.40146,18.574432,73.23188,305.77216,54.657448,9,0,1,0.22527122,0.18181819,0.15384616,5.6455598,10.999887,7.7454643,34.862103,20.926258,12.7423,41.755016,0,105.85911,17.643185,205.19952,10.9526,34.862103,10.999887,0,24.356878,0,105.85911,46.314907,235.33995,35.529999,0.39124358,5.7004399,3.8216951,9.0605993,421.17361,543.06073,16.070677,0,0,0,366.53683,17.212255,16.070677,354.48999,2087,37,120,0.31156361,0,0.2348014,0,0.6,1,0,0,0,0,1,1.146365,1,positive
323,Clc1c(C)c(C(O[C@@H]2[C@H](O[C@@H](O[C@@H]3[C@H](O[C@]4(O[C@]5([C@H](O4)[C@H](O[C@@H](O[C@H]4[C@@H](OC)[C@H](O[C@@H](O[C@H]6[C@H](O)[C@H](OC)[C@@H](O[C@@H]6COC)O[C@@H]6OC[C@@H]7O[C@]8(OC[C@@H](OC(=O)c9c(cc(O)cc9O)C)[C@@H]9OCO[C@@H]89)O[C@H]7[C@H]6O)[C@@H]4O)C)[C@H]5O)C)C)C[C@H]3O)C)C[C@H]2O[C@@H]2O[C@@H](C)[C@H](OC)[C@@]([N+](=O)[O-])(C2)C)C)=O)c(OC)c(Cl)c1O,Evernimicin,Source Liew,223.81493,0,0,3,5,34,0,12,0,208,8,42,111,62,331.02887,1.5914849,0,0,70,2,0,97,0,1,38,0,0,0.63737553,-2.7806408,-0.44633672,0.56207097,2.9047775,-2.9512112,-0.48484191,0.47108793,2.7600303,-2.5798674,-0.34665197,0.64484185,3.0892198,159.86908,21,0.17073171,12,220,3,123,5,23,0.18699187,205,0,80.152145,64.542465,46.002308,47.190022,52.564667,37.088707,19.927664,21.39399,35,0,0.8535105,44,0,-0.81096417,-0.40472421,0.071768425,3.5309818,-0.94780719,-0.34591249,-0.0086826691,3.4573264,-0.54447061,-0.20684952,0.1544572,3.7175539,88.77652,35.824402,17.089882,84.997597,34.285728,16.351387,26.254093,39,8,0,3,3.5222199,-11.78565,36.771687,1,1,72,0,13,33,5,22.219999,-22.221001,13.359353,-13.359353,0.023716331,0.029108321,297.22305,361.30649,121.11692,76.739311,82.593384,36.775524,7.3585243,178.90831,59.163895,0,0,0,61.064888,127.23798,0.77649313,0.30250347,0.13359663,0.22350687,0.69749653,0.089910239,1094.458,426.37506,188.30287,315.0303,983.11322,126.72742,0.5,1,22.219999,-22.221001,0.03780378,0.030601684,0.50361103,0.19609503,0.13359663,0.49638897,0.80390495,0.36279237,709.8338,276.39365,188.30287,699.65442,1133.0946,511.35156,22,1,13,0.03780378,0.030601684,0.8108108,1.26214,214.0817,22.576544,487.87244,136.69789,60.466732,176.91934,7.0012131,35.286369,56.605217,399.20514,36.28838,329.80725,214.0817,50.935009,253.59247,0,91.891586,101.25381,555.15076,481.78,0.14124911,7.9425144,5.2252436,13.272909,1409.4883,1911.4247,87.223991,0,0,0,914.54871,199.63205,195.75935,1631.421,99606,229,628,0.53013813,1,0.98948723,1,0.9,1,2,1,3,1,5,7.4196253,1,positive
324,S(=O)(=O)(C)c1ccc(cc1)\C=C\1/c2c(cc(F)cc2)C(CC(O)=O)=C/1C,Exisulind,Source Mulliner_Liew,53.200481,0,0,3,4,4,0,12,0,43,2,6,26,20,69.403954,1.6140455,0,0,20,0,1,17,0,0,4,0,1,1.6410615,-2.4195445,-0.62618715,0.60422611,2.4470518,-2.4343135,-0.51302999,0.80591482,2.597178,-2.0483046,-0.43388149,0.84779847,2.792181,27.221519,4,0.14285715,12,45,3,28,3,4,0.14285715,30,0,19.060114,15.100576,11.825909,13.560114,12.163722,9.7976885,6.3438582,8.6429968,0,0,0.80001485,12,0,-0.88749546,-0.47032815,0.081766434,2.6273069,-0.87251711,-0.318147,0.16445385,2.7657943,-0.47598785,-0.20431764,0.19305076,2.9377472,20.727041,8.1632652,4.716269,16.321636,6.3626819,3.6491206,3.9942071,4,1,1,0,3.9630001,-5.2368398,9.8559141,0,1,17,1,3,4,0,4.2789998,-4.2800002,2.2637348,-2.2637348,0.11660858,0.20882714,45.836739,42.824402,21.817003,20.72374,10.324173,18.893101,0,93.273438,12.254904,6.5127993,0,11.908636,13.566921,39.784065,0.72025073,0.52499348,0.19323592,0.27974924,0.47500649,0.086513326,243.24303,177.30075,65.259621,94.476891,160.41916,29.217274,0.5,1,4.2789998,-4.2800002,0.28137416,0.15186916,0.74861872,0.51554281,0.15797405,0.25138125,0.48445719,0.093407199,252.82346,174.10907,53.350983,84.896454,163.61084,31.545471,6,0,3,0.28137416,0.15186916,0,4.0316,0,55.917152,39.862503,25.385227,9.5567245,36.427483,0,129.87344,36.511589,48.286129,9.8669596,72.033905,14.960114,36.05698,12.7423,6.37115,142.3707,25.388649,71.896454,71.440002,0.41210872,5.8073549,3.4403899,9.1058521,337.71991,465.51135,32.016521,0,0,0,241.43474,21.221298,59.150364,372.41599,1696,42,140,0.061187804,0,0.119286,0,0.1,0,2,1,0,0,1,2.2804737,1,positive
325,OC(=O)CCC(=O)c1ccc(cc1)-c1ccccc1,Fenbufen,Source Mulliner_Liew,39.9011,0,0,1,2,3,0,12,0,33,2,5,19,14,44.40715,1.3456712,0,0,16,0,0,14,0,0,3,0,0,1.6988248,-2.3860915,-0.64707345,0.68660712,2.4820809,-2.3976369,-0.53807992,0.76878911,2.4980288,-2.1664093,-0.48661691,0.85431087,2.7128553,17.220898,5,0.25,12,34,2,20,3,5,0.25,20,0,13.664926,10.374076,9.1103659,10.664926,9.1647034,6.0710125,5.4391575,7.432653,0,0,0.72149789,12,0,-0.75390798,-0.41059178,0.080365762,2.3776069,-0.87268019,-0.28989902,0.16445385,2.5125375,-0.49688691,-0.2214793,0.19615646,2.676199,15.39,7.6952662,4.7950053,10.563126,5.160316,3.1572137,2.8688982,3,1,1,0,3.2739999,-3.87585,7.43156,0,1,12,1,2,5,0,3.1400001,-3.1400001,1.4244709,-1.4244709,0.18252675,0.23254873,36.67271,38.388474,0,8.458519,10.324173,14.708499,0,4.4170794,110.29414,0,0,0,27.133842,7.7675405,0.76784593,0.57952321,0.13519023,0.23215409,0.42047676,0.09696386,198.23091,149.61259,34.901382,59.934055,108.55238,25.032671,0.5,1,3.1400001,-3.1400001,0.20987262,0.20700637,0.73508191,0.56241369,0.13519023,0.26491809,0.43758631,0.12972787,189.7724,145.19551,34.901382,68.39257,112.96945,33.491192,6,1,2,0.20987262,0.20700637,1,3.4010999,0,13.433075,23.862217,25.385227,27.047791,0,0,165.15981,37.736813,0,7.3078299,47.724434,0,25.385227,3.185575,6.37115,196.52547,13.433075,0,54.369999,0.5023343,5.321928,3.3541965,8.1524582,258.16498,352.4404,13.566921,0,0,0,180.51906,23.167019,40.700764,254.28499,808,25,92,0.3513549,0,0.047709174,0,0,0,0,0,0,0,0,0.39906406,1,positive
326,Clc1ccc(cc1)-c1nc(sc1CC(O)=O)-c1ccccc1,Fentiazac,Source Mulliner_Liew,45.705517,0,0,2,3,3,0,17,0,34,2,5,22,18,58.467319,1.719627,0,0,17,1,0,12,0,1,2,0,1,1.6344405,-2.2456243,-0.64440912,0.69820029,2.3441823,-2.2944806,-0.53807992,0.80591482,2.455487,-1.9777741,-0.49986199,0.85431087,2.6473958,18.096483,4,0.16666667,17,36,1,24,2,4,0.16666667,18,0,15.526733,13.064573,9.4032593,11.112519,10.63103,7.8557935,5.1891575,7.2659864,0,0,0.81699359,11,0,-0.75894892,-0.38868254,0.081771791,2.4028196,-0.88936949,-0.26386139,0.16445385,2.5766587,-0.45746046,-0.21605732,0.27267331,2.7364001,16.84375,7.7134986,4.3083901,13.60683,6.1635609,3.4155099,3.8121145,3,1,1,0,4.6690001,-6.2534299,9.1285906,0,1,17,1,3,4,1,3.5320001,-3.5320001,1.4881684,-1.4881684,0.17680459,0.22245057,21.726131,53.789337,0,19.760618,10.324173,14.708499,0,28.926888,119.55087,0,0,0,19.249496,7.7675405,0.82403964,0.59328157,0.091334388,0.17596039,0.40671843,0.084625997,243.75385,175.4948,27.017036,52.049709,120.30876,25.032671,0.45454547,0.83333331,3.5320001,-3.5320001,0.18657984,0.18403171,0.76529479,0.64515227,0.091334388,0.23470521,0.35484773,0.14337082,226.37692,190.83833,27.017036,69.426636,104.96522,42.409599,6,0,3,0.18657984,0.18403171,1,4.7575698,0,24.530994,23.862217,25.385227,1.3584013,18.868406,3.5006065,168.84613,0,70.426331,8.9335804,23.862217,16.78553,25.385227,4.8590078,10.057471,177.65706,7.7454643,70.426331,50.189999,0.46637034,5.5849624,3.1918485,8.6401339,295.80356,403.68369,5.6825762,0,0,0,235.9241,14.708499,32.816418,329.80701,1057,31,114,0.076747835,0,0.15437755,0,0.9,1,0,0,0,0,1,1.1311253,1,positive
327,Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CCN(CC1)C)CCF,Fleroxacin,Source Mulliner_Liew,49.299274,0,0,2,3,4,0,6,0,44,2,6,26,18,81.404808,1.8501093,0,0,17,0,3,18,0,3,3,0,0,1.8223189,-2.74382,-0.53398812,0.4448871,2.6469755,-2.8702641,-0.37907621,0.61346132,2.5512486,-2.4507852,-0.28249562,0.6745671,2.933795,31.142727,4,0.14285715,6,46,3,28,3,4,0.14285715,37,0,19.007708,14.136585,10.397341,11.275657,12.345443,8.1268711,4.1160254,5.0580783,0,0,0.8434177,12,0,-0.85571671,-0.4398025,-0.064518824,2.7249868,-0.98708981,-0.36289003,0.2083621,2.7363241,-0.51165324,-0.16844071,0.14766772,2.990304,20.727041,8.56633,4.0775623,15.870145,6.4839716,3.0610271,3.9577527,6,1,1,0,0.87900001,-2.9318299,8.8475618,0,1,17,1,3,6,0,4.927,-4.927,2.3659093,-2.3659093,0.12508044,0.13837142,140.3661,30.460646,26.743004,9.0208454,18.782692,14.708499,0,35.493591,0,0,0,35.725906,27.133842,7.7675405,0.6992557,0.30652821,0.20400561,0.3007443,0.69347179,0.096738689,242.08418,106.12088,70.627289,104.11848,240.08179,33.491192,0.5,1,4.927,-4.927,0.14329207,0.17008321,0.4655872,0.28777394,0.13520987,0.5344128,0.71222603,0.39920294,161.18753,99.628105,46.810017,185.01514,246.57455,138.20512,6,0,3,0.14329207,0.17008321,1,1.6573,6.2486277,16.557388,42.104252,142.38696,27.047791,36.082764,0,34.85754,0,50.393833,8.9438295,47.724434,48.004654,49.875889,6.37115,5.513495,34.85754,130.43481,32.897186,64.089996,0.41210872,5.8073549,3.2646024,9.1364841,346.20267,437.91232,13.566921,0,0,0,265.70956,23.167019,40.700764,369.34299,1537,48,138,0.1553461,0,0.063658856,0,0,0,0,0,0,0,0,0.21900496,1,positive
328,Clc1cccc(F)c1-c1noc(C)c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O,Floxacillin,Source Mulliner_Liew,57.722481,0,0,2,4,5,0,11,0,47,3,8,30,18,94.503654,2.0107162,0,0,19,1,1,17,0,3,5,0,1,1.4640665,-2.6399822,-0.54029572,0.55126119,2.8494,-2.89501,-0.4429388,0.65824389,2.7542496,-2.3874598,-0.35851151,0.75599235,3.130357,29.917519,4,0.12121212,11,50,3,33,4,5,0.15151516,36,0,21.955301,17.675339,11.464102,12.549523,14.041418,10.243748,5.4433756,6.6825218,3,0,0.89775097,13,0,-0.83718663,-0.42520687,0.052002896,2.7342091,-1.164017,-0.37367171,0.1506447,2.7081392,-0.53651941,-0.20012724,0.22591226,3.0002239,23.168043,8.4082842,3.8655953,19.40386,6.99684,3.2020235,4.5255237,8,2,1,0,2.701,-5.80233,10.918307,0,1,19,1,4,4,1,5.4190001,-5.4190001,2.8543389,-2.8543389,0.099419348,0.12561522,38.388474,32.320602,37.801399,8.6190128,10.324173,40.607563,0,80.752838,52.722111,19.760618,0,11.908636,40.700764,13.80679,0.69733298,0.5665319,0.17130247,0.30266699,0.43346813,0.13136452,270.36505,219.65176,66.416191,117.34792,168.06122,50.931732,0.46153846,0.85714287,5.4190001,-5.4190001,0.1321277,0.12087101,0.59527969,0.44898108,0.20440654,0.40472031,0.55101895,0.20031375,230.79767,174.07579,79.251076,156.91531,213.63719,77.664238,7,0,4,0.1321277,0.12087101,1,2.68782,18.01075,40.98394,67.156517,25.385227,32.496613,9.7341213,3.5006065,58.871876,0,186.30635,10.6627,81.32077,37.681023,52.516994,22.446068,5.9423227,52.929554,18.263031,171.34624,112.74,0.37824166,6.044394,3.5059464,9.5333061,387.71298,505.57227,38.019104,0,0,5.6825762,243.63397,54.968441,70.835518,453.87799,2402,53,170,0.032798372,0,0.2760708,0,0.9,1,2,1,0,0,2,3.2088692,1,positive
329,Fc1cc2c3N(C=C(C(O)=O)C2=O)[C@@H](CCc3c1)C,Flumequine,Source Mulliner_Liew,36.704517,1,1,0,0,3,0,6,0,31,2,5,19,13,52.502678,1.6936349,0,0,14,0,1,12,0,1,3,0,0,1.9060259,-2.6854224,-0.60909283,0.59314758,2.6364021,-2.6804285,-0.54074007,0.74842203,2.6809046,-2.4049559,-0.40639234,0.75401103,2.9232287,18.217484,1,0.047619049,6,33,3,21,3,1,0.047619049,24,0,13.731687,10.312503,8.2236147,9.154336,8.9860706,6.0933695,4.5325274,5.6017551,1,0,0.80999702,7,0,-0.81494242,-0.45825645,0.086184375,2.6359451,-0.94652665,-0.3293567,0.16201913,2.697623,-0.51764977,-0.24338743,0.21866311,2.913677,13.959184,5.0800781,2.2755556,10.108359,3.6067121,1.5907344,1.9188391,4,1,1,0,2.0239999,-3.0518701,6.6951766,0,1,15,1,3,1,0,3.043,-3.043,1.4924006,-1.4924006,0.19829066,0.21936083,62.923054,12.796158,11.229385,0,18.782692,14.708499,0,62.868652,0,0,0,11.908636,27.133842,7.7675405,0.65104401,0.47661829,0.20341705,0.34895596,0.52338171,0.14553891,149.81725,109.67867,46.810017,80.301208,120.43979,33.491192,0.42857143,0.75,3.043,-3.043,0.23200789,0.213605,0.68912303,0.39229482,0.15166703,0.310877,0.60770518,0.15920997,158.57993,90.274277,34.901382,71.538536,139.84418,36.637154,4,0,3,0.23200789,0.213605,0.78947371,2.1315701,3.1243138,13.433075,36.965202,25.385227,30.233366,22.05398,0,52.500725,18.868406,51.042877,6.6711302,47.724434,14.960114,37.630558,13.538693,2.7567475,90.237534,13.433075,33.326015,57.610001,0.51875818,5.3923173,2.677011,8.2509127,230.11845,322.53452,13.566921,0,0,0,153.89613,23.167019,40.700764,261.25198,600,36,106,0.074167162,0,0.035139851,0,0,0,0,0,0,0,0,0.10930701,1,positive
330,FCC(O)=O,Fluoroacetic acid,Source Liew,7.6813788,1,1,0,0,2,0,0,0,8,2,4,5,2,15.245112,1.9056391,0,0,2,0,1,3,0,0,2,0,0,2.6693285,-2.0678518,-0.39795515,0.34213167,2.2606626,-2.2804511,-0.29302856,0.38716972,2.0693364,-1.8994792,-0.17485076,0.43986419,2.4189184,5.4406209,1,0.25,0,7,1,4,2,1,0.25,6,0,4.2844572,2.4405332,1.2071068,1.2844571,2.2700555,1.0485456,0.35355338,0.40824831,0,0,1.0323328,3,0,-0.69594026,-0.41857693,0.053186685,1.5298266,-0.91445565,-0.33178875,0.12471803,1.41421,-0.45538282,-0.17835969,0.13463634,1.6988223,5,2.25,4,3.8458428,1.5875103,2.4518409,1.2210631,2,1,1,0,-0.090000004,0.089929998,1.4632192,0,1,0,1,0,1,0,1.5599999,-1.5599999,0.82995301,-0.82995301,0.35033646,0.39679146,0,8.5307722,0,15.513619,10.324173,14.708499,0,0,0,0,0,11.908636,13.566921,7.7675405,0.29208386,0.40382692,0.40382692,0.70791614,0.59617305,0.30408922,24.044392,33.243095,33.243095,58.275768,49.077065,25.032671,0.33333334,0.5,1.5599999,-1.5599999,0.42243591,0.41666666,0.10362919,0.40382692,0.40382692,0.89637083,0.59617305,0.49254388,8.5307722,33.243095,33.243095,73.789391,49.077065,40.546291,2,0,0,0.42243591,0.41666666,1,0.0405,0,7.7454643,23.862217,50.189075,0,0,0,0,0,14.960114,1.3610801,23.862217,14.960114,25.385227,0,0,0,32.549313,0,37.299999,0.90438145,3,1.5219281,4.1971598,82.32016,75.597717,0,0,0,0,34.529434,14.708499,27.133842,78.042,18,2,16,0.19636482,0,0.00060083927,0,0,0,0,0,0,0,0,0.19696566,1,positive
331,[nH]1ncc(c1)C,Fomepizole,Source Mulliner_Liew,13.240758,1,1,0,0,2,0,5,0,12,2,4,6,4,17.509775,1.4591479,0,0,4,0,0,6,0,2,0,0,0,2.2980053,-2.1793499,-0.2476916,0.33151418,2.2149405,-2.0640817,-0.26021791,0.39749479,2.3212357,-1.9336141,-0.12154225,0.50598085,2.4885778,7.2192421,0,0,5,12,0,6,2,0,0,7,0,4.4057775,3.6019142,2.6547005,2.9915638,2.8938468,1.8478311,1.0773503,1.3938469,0,0,0.70331168,3,0,-0.84628654,-0.29837877,-0.0097084297,1.8174659,-0.89512724,-0.27275959,0.068015963,1.8987107,-0.47879121,-0.11823718,0.11167894,2.0866177,4.1666665,1.6326531,0.97959185,2.6690941,0.93180984,0.49536496,0.41451469,2,1,1,0,0.79799998,0.018610001,2.4557939,0,1,5,1,1,0,0,1.1900001,-1.1900001,0.51662183,-0.51662183,0.36427224,0.55064118,29.542074,25.276688,0,8.6190128,0,0,0,20.956217,0,0,9.4210396,0,3.8753545,0,0.96033025,0.35062417,0.039669763,0.039669763,0.6493758,0,93.815033,34.252613,3.8753545,3.8753545,63.437775,0,0.33333334,0.5,1.1900001,-1.1900001,0.25210086,0.59411764,0.60424638,0.29046354,0.267856,0.39575362,0.70953649,0.12789762,59.029064,28.375494,26.166956,38.661324,69.314888,12.494368,2,0,1,0.25210086,0.59411764,1,0.71811998,0,16.663008,16.663008,0,3.185575,0,0,34.428715,0,33.326015,2.3324699,0,16.663008,16.663008,3.185575,0,34.428715,0,33.326015,28.68,0.91829586,3.5849626,1.4294733,4.7962174,97.690384,116.74198,0,0,0,0,72.216003,0,18.842079,82.105995,26,2,26,0.35124221,0,0.0028050891,0,0,0,0,0,0,0,0,0.3540473,1,positive
332,OC1=C2CC[C@H]3[C@@H]4CCC(=O)[C@]4(CC[C@@H]3[C@]2(CCC1=O)C)C,Formestane,Source Mulliner_Liew,53.182617,0,0,2,2,3,0,0,0,48,1,4,22,17,60.401257,1.2583596,0,0,19,0,0,26,0,0,3,0,0,1.6425592,-2.9341698,-0.47696462,0.45644331,2.9416389,-2.8536878,-0.38291791,0.50934112,3.0174012,-2.6814055,-0.30815533,0.61805815,3.1957469,30.339382,0,0,0,51,3,25,2,0,0,48,0,15.698306,13.652616,12.388906,12.698306,10.376681,8.8683834,8.2365284,8.6446304,5,0,0.70749336,10,0,-0.78994936,-0.39485332,-0.012294462,3.2314599,-0.83790076,-0.30178821,0.0385882,3.3126075,-0.53861588,-0.20843467,0.13237394,3.4589589,15.5232,4.9970255,1.9771072,13.719677,4.3891015,1.7287722,2.737139,3,1,1,0,2.3269999,-3.4054401,8.4240799,0,1,20,1,4,0,0,1.943,-1.943,1.4154713,-1.4154713,0.15362327,0.25192609,124.03728,0,16.917038,8.458519,10.324173,0,0,54.41642,37.495354,0,0,0,27.133842,7.7675405,0.84217232,0.44255134,0.12179851,0.15782771,0.55744869,0.036029197,241.32462,126.81316,34.901382,45.225555,159.73701,10.324173,0.5,1,1.943,-1.943,0.25476068,0.29336077,0.77542806,0.12950584,0.12950584,0.22457196,0.87049413,0.095066115,222.19904,37.109921,37.109921,64.351135,249.44025,27.241211,5,1,4,0.25476068,0.29336077,1,3.9730999,0,11.375222,47.724434,25.385227,13.232388,8.4290028,0,0,150.94725,66.652031,8.3288803,47.724434,0,38.617615,8.4290028,0,150.94725,11.375222,66.652031,54.369999,0.47938794,5.643856,2.971626,8.6475706,286.55017,427.44427,27.133842,0,0,0,202.57753,16.917038,40.700764,302.414,904,48,132,0.27528352,0,0.060678165,0,0,0,0,0,0,0,0,0.33596167,0,negative
333,P(O)(O)(=O)N1N=C(NC1=O)CN1CCO[C@H](O[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c1ccc(F)cc1,Fosaprepitant,Source Mulliner_Liew,71.89045,0,0,4,6,8,0,12,0,63,4,12,41,27,131.25795,2.0834596,0,0,23,0,7,22,0,4,6,1,0,1.5013655,-2.7214074,-0.57800847,0.58620226,2.6928561,-2.8003929,-0.41275486,0.73291844,2.6757712,-2.4659097,-0.38979539,0.7570377,2.941081,50.319553,7,0.15909091,12,66,2,44,5,9,0.20454545,52,0,30.327698,21.751276,13.394823,14.84457,18.929708,13.303377,6.3950052,8.1454315,3,0,0.9560107,15,0,-0.82613087,-0.38987368,0.074682616,2.9056251,-1.2948557,-0.36070585,0.26019999,2.9539869,-0.51689583,-0.20284498,0.19533977,3.1496353,33.884296,13.157439,8.5901251,28.259766,10.92127,7.1059585,7.5276227,10,3,1,1,4.3545198,-6.1674099,13.130369,0,1,23,0,4,9,3,9.8540001,-9.8540001,4.0108151,-4.0108151,0.11541232,0.086789653,56.242352,89.794456,17.639858,11.154908,20.648346,17.440542,35.383926,100.16841,24.509808,0,80.872856,31.768148,0,18.711325,0.75422627,0.50765973,0.10009117,0.24577375,0.49234027,0.14568259,380.38266,256.03055,50.479473,123.95229,248.3044,73.472816,0.46666667,0.875,9.8540001,-9.8540001,0.15201949,0.082200125,0.42697415,0.47924492,0.26802194,0.57302588,0.52075511,0.30500391,215.33798,241.69995,135.17282,288.99695,262.63498,153.82413,8,1,4,0.15201949,0.082200125,1,4.5156999,83.058456,10.28219,39.647297,57.805416,12.7423,16.663008,15.519032,123.50229,10.450618,176.04822,12.60193,68.295753,167.12206,42.650803,31.719419,0,123.50229,64.963287,47.465206,123.93,0.29629606,6.4594316,3.8071792,10.458673,504.33493,642.68213,27.995472,0,0,5.6825762,337.18994,60.632526,80.865456,614.41101,5695,68,224,0.17106877,0,0.78132153,1,0.8,1,4,1,4,1,4,9.7523899,1,positive
334,P(O)(O)(=O)[C@H]1O[C@H]1C,Fosfomycin,Source Mulliner_Liew_Chen,16.785551,0,0,1,1,4,0,0,0,15,3,7,8,3,26.196987,1.7464658,0,0,3,0,0,7,0,0,4,1,0,2.3899639,-2.3112719,-0.74770194,0.56007588,2.8167708,-2.3930678,-1.1523613,0.35914618,2.7697272,-2.1072519,-0.54333949,0.65651941,3.0124025,18.006449,1,0.125,0,15,0,8,4,1,0.125,15,0,6.3618073,5.2072649,2.1547005,2.1547005,3.5158553,3.9044073,0.91068363,0.91068363,2,0,1.0078027,4,0,-0.72961044,-0.4463369,0.093249395,2.0746427,-1.2940634,-0.54339206,-0.022413455,2.0845072,-0.49593866,-0.25135872,0.1796775,2.2766426,6.125,1.4911243,0.91836733,7.5980849,1.9117185,1.2113749,1.8156749,4,2,1,0,-1.207,0.57955998,2.8224318,1,1,3,1,1,1,0,2.6440001,-2.6440001,1.2444426,-1.2444426,0.25284582,0.27304575,12.796158,4.2653861,29.818661,0,6.4254417,0,13.666999,18.747677,0,0,0,15.729136,0,22.363268,0.53005767,0.45908108,0.30766147,0.46994236,0.54091889,0.1622809,65.627884,56.84008,38.092403,58.184845,66.972641,20.09244,0.5,1,2.6440001,-2.6440001,0.51021183,0.29160362,0.41518331,0.39917362,0.30766147,0.58481669,0.60082638,0.27715522,51.40498,49.422775,38.092403,72.407745,74.389954,34.315342,2,1,1,0.51021183,0.29160362,0,-1.1612999,65.047699,0,21.108021,0,0,0,0,0,0,48.125488,2.5692599,33.433655,42.613937,0,10.108133,0,0,0,48.125488,70.059998,0.8112781,4,1.892153,5.6637831,123.81273,136.9901,2.503756,0,0,0,47.846001,13.666999,49.691166,138.05901,61,7,42,0.55092347,1,0.00066703651,0,0,0,0,0,0,0,1,0.5515905,1,positive
335,P(OCOc1c(cccc1C(C)C)C(C)C)(O)(O)=O,Fospropofol,Source Mulliner_Liew,44.522652,0,0,1,2,5,0,6,0,40,3,8,19,12,60.9231,1.5230775,0,0,13,0,0,21,0,0,5,1,0,2.6408751,-2.5752623,-0.56242639,0.61811042,2.5242169,-2.4313927,-0.47813964,0.4170168,2.6936281,-2.3058667,-0.42815813,0.75426656,2.8015075,35.227348,6,0.31578946,6,40,0,19,5,6,0.31578946,34,0,14.629392,12.554671,9.0938578,9.7151785,8.7210331,7.7076879,4.6307683,5.4592309,0,0,0.771447,8,0,-0.7998293,-0.36219448,0.049705975,2.5788219,-1.2939762,-0.27039984,-0.030362204,2.7357676,-0.52217674,-0.19982128,0.16869357,2.8462472,17.052631,7.1358023,5.4791913,16.402431,6.848217,5.2491255,5.9119687,5,2,1,0,2.6730001,-3.10762,7.6006041,0,1,6,1,1,6,0,3.8940001,-3.8940001,1.6985036,-1.6985036,0.26024589,0.22330505,68.173927,21.326929,21.201273,0,20.648346,0,18.713068,4.4170794,127.48456,0,0,4.6659718,19.859512,2.503756,0.78513962,0.51434869,0.087474845,0.21486036,0.48565128,0.12738551,242.60376,158.93088,27.02924,66.390656,150.06354,39.361416,0.5,1,3.8940001,-3.8940001,0.38880327,0.19799691,0.66562158,0.27165595,0.13837913,0.33437842,0.72834408,0.19599929,205.67336,83.94017,42.758377,103.32106,225.05424,60.562687,4,1,1,0.38880327,0.19799691,1,2.3088,76.047592,0,6.9216304,22.984112,6.37115,0,8.8215923,52.929554,0,155.24232,7.2557602,29.355396,53.613827,0,20.436171,0,52.929554,22.984112,149.9989,75.989998,0.48546076,5.2479277,2.9709296,8.2179232,308.99442,373.68735,7.1697278,0,0,0,182.35196,47.021523,54.357136,288.28,718,26,92,0.12540942,0,0.079150617,0,0,0,0,0,0,0,0,0.20456004,0,negative
336,S(=O)(CCCC(F)(F)C(F)(F)F)CCCCCCCCC[C@H]1[C@H]2[C@@H]3CC[C@H](O)[C@]3(CC[C@@H]2c2c(cc(O)cc2)C1)C,Fulvestrant,Source Mulliner_Liew,95.750275,0,0,2,3,3,0,6,0,88,2,5,41,37,130.99977,1.4886339,0,0,32,0,5,47,0,0,3,0,1,1.1262935,-2.9084182,-0.59934288,0.48037031,2.9377122,-2.8310215,-0.57284045,0.55858892,3.0133271,-2.6527836,-0.43663651,0.73985445,3.1903005,61.773727,14,0.31818181,6,91,0,44,17,15,0.34090909,85,0,29.838287,25.05686,20.639618,21.260939,19.332153,17.114729,13.455961,14.283607,6,0,0.77215046,21,0,-0.87940526,-0.4034934,0.01257175,3.3324857,-0.88362724,-0.28646782,0.1799057,3.4325786,-0.53898823,-0.19504966,0.17359781,3.5634441,33.884296,14.4,8.1859407,32.457645,13.778515,7.8264885,10.907759,3,2,0,2,8.4636803,-10.03833,15.508786,0,1,20,0,4,14,3,4.151,-4.1500001,3.227242,-3.227242,0.14062573,0.1914726,166.5206,47.486538,21.35475,0,20.648346,0,11.278698,107.23871,87.645859,0,59.543179,0,0,31.543343,0.8852793,0.51688373,0.057013594,0.11472072,0.4831163,0.057707123,489.78961,285.97107,31.543343,63.470387,267.28894,31.927044,0.47619048,0.90909094,4.151,-4.1500001,0.24572392,0.16385542,0.76879138,0.2390708,0.16463602,0.23120864,0.76092923,0.066572629,425.34152,132.26831,91.086517,127.9185,420.9917,36.831974,11,0,4,0.24572392,0.16385542,0.2682927,8.6825705,50.770454,33.669434,26.018053,34.467129,19.603539,18.868406,4.4107962,52.929554,264.15768,113.37001,15.2652,24.085844,125.57102,22.815977,22.494022,0,335.95563,34.467129,52.87542,76.739998,0.29629606,6.4594316,4.29177,10.3625,553.26001,785.83258,16.008261,0,0,0,450.52063,13.136708,43.142105,606.78101,7474,70,218,0.18129681,0,0.74920797,1,0.9,1,2,1,3,1,4,6.8305049,0,negative
337,O(C(=O)C)[C@H]/1C[C@]2([C@@H](C[C@@H](O)[C@@H]3[C@@]2(CC[C@H]2[C@H](C)[C@H](O)CC[C@@]23C)C)\C\1=C(/CC\C=C(\C)/C)\C(O)=O)C,Fusidic,Source Mulliner_Liew,91.378067,0,0,4,6,5,0,0,0,85,4,9,37,29,107.63017,1.2662373,0,0,31,0,0,48,0,0,6,0,0,1.7225339,-3.0153515,-0.38320786,0.37167695,3.0036783,-2.9662585,-0.31593177,0.42759013,3.0603373,-2.7661998,-0.21481711,0.51737589,3.2531798,56.305935,5,0.125,0,88,4,40,4,6,0.15000001,84,0,27.499271,23.842043,21.275656,21.792164,17.169081,14.299859,12.71178,13.465833,10,0,0.69601297,15,0,-0.803819,-0.33745265,-0.095611088,3.6200526,-0.88575101,-0.29433838,-0.023281291,3.6831336,-0.54270571,-0.19279113,0.089344427,3.8411987,29.969999,10.766602,4.9168243,27.282578,9.7746973,4.4551716,7.2075391,6,3,0,2,4.8860002,-6.5032601,14.292867,0,1,22,0,4,5,2,4.5440001,-4.5440001,2.8270686,-2.8270686,0.10161488,0.13848718,195.83704,31.776331,0,0,30.972517,29.416998,0,109.3144,89.454155,0,0,0,27.133842,25.806377,0.79001802,0.46637639,0.098089814,0.20998201,0.53362364,0.11189219,426.38193,251.70877,52.94022,113.32973,288.0029,60.389515,0.46666667,0.875,4.5440001,-4.5440001,0.15536971,0.14964789,0.73186332,0.13307242,0.12898035,0.26813671,0.86692756,0.13915634,394.99515,71.82074,69.612206,144.71651,467.89093,75.104301,8,0,4,0.15536971,0.14964789,0.35135135,5.6661,50.770454,15.490929,78.130272,25.385227,17.643185,9.5567245,0,17.643185,150.94725,233.2821,14.25514,58.724319,50.770454,43.028412,28.962673,0,168.59042,15.490929,233.2821,104.06,0.32120815,6.321928,3.5528674,10.167597,539.71167,742.39856,13.566921,0,0,0,388.97095,31.920755,67.834602,516.71899,3804,78,208,0.10171267,0,0.83389735,1,1,1,4,1,4,1,4,9.9356098,1,positive
338,OC(=O)CN1CCN(CCN(CCN(CC1)CC(O)=O)C[C@H](O)C)CC(O)=O,Gadoteridol,Source Mulliner_Liew_Chen,61.271378,0,0,3,5,11,0,0,0,60,7,18,28,14,97.275085,1.6212513,0,0,17,0,0,32,0,4,7,0,0,2.8471687,-2.7737832,-0.50996113,0.46506578,2.6878746,-2.9072528,-0.49978817,0.39645952,2.5609107,-2.4963095,-0.31020144,0.59662825,2.9550707,45.776623,8,0.2857143,0,60,3,28,4,8,0.2857143,57,0,21.104084,16.365086,11.562632,11.794683,13.150775,9.3823833,4.0462589,4.2103434,1,0,0.77109361,12,0,-0.84860909,-0.4030104,0.10692289,2.9610901,-0.9734019,-0.4460167,0.0068512144,2.8672771,-0.5250715,-0.23160301,0.18138236,3.1871295,26.035715,14.083333,13.040123,23.546926,12.687701,11.715464,10.66987,11,4,1,1,-2.2709999,0.55686998,10.036721,0,1,12,0,0,20,2,7.5799999,-7.5799999,3.3810718,-3.3810718,0.080973938,0.11558353,208.30403,74.339607,0,0,41.296692,44.125496,0,18.747677,0,0,0,0,40.700764,31.070162,0.65722102,0.19738699,0.15650536,0.34277901,0.80261302,0.18627363,301.39133,90.5186,71.77092,157.19312,368.06583,85.422188,0.33333334,0.5,7.5799999,-7.5799999,0.086939313,0.10686016,0.30131525,0.15650536,0.15650536,0.69868475,0.84349465,0.54217935,138.17848,71.77092,71.77092,320.40594,386.81351,248.63501,8,0,1,0.086939313,0.10686016,1,-2.1573999,25.385227,35.733646,78.055298,297.4306,0,0,0,0,0,33.326015,10.03482,71.586647,37.882481,76.155678,6.4686494,0,0,244.51132,33.326015,145.09,0.37123233,5.8073549,3.3967867,9.3698988,458.58441,524.5329,0,0,0,0,281.46103,44.125496,94.968445,404.46399,2076,36,128,0.08110296,0,0.023620399,0,0.4,0,0,0,0,0,0,0.50472337,0,negative
339,O(CC)c1ccc(cc1)C[C@@H](N(CC(O)=O)CC(O)=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O,Gadoxetate,Source Mulliner_Liew,74.606171,0,0,3,5,14,0,6,0,70,10,24,37,18,115.73425,1.6533463,0,0,23,0,0,33,0,3,11,0,0,3.0296957,-2.7356505,-0.52208936,0.46511507,2.683141,-2.8781896,-0.49831939,0.39970621,2.5637102,-2.4668047,-0.31018138,0.60306364,2.9427021,48.721832,20,0.54054052,6,70,5,37,10,20,0.54054052,59,0,27.957455,20.485018,14.457819,15.518297,17.387157,11.385766,5.966291,7.1060863,1,0,0.80288261,16,0,-0.83742046,-0.48127198,0.10249441,2.9275744,-0.97658724,-0.47149578,0.038570143,2.8717406,-0.5190537,-0.24180149,0.21082792,3.1625257,35.027027,19.140625,16.6464,28.837088,15.668653,13.571065,12.211847,14,5,0,2,-0.25999999,-1.4703701,12.937316,0,1,6,0,1,20,3,9.6359997,-9.6370001,4.4412279,-4.4412279,0.061649013,0.07767313,93.90757,157.61761,0,0,51.620865,73.542496,0,54.167339,24.509808,0,0,0,67.834602,41.341457,0.5849033,0.33275345,0.19338882,0.4150967,0.66724658,0.2217079,330.20233,187.85321,109.17606,234.33942,376.68854,125.16336,0.5,1,9.6359997,-9.6370001,0.068389371,0.08405105,0.36590114,0.28413171,0.19338882,0.63409883,0.71586829,0.44071004,206.56647,160.40422,109.17606,357.97528,404.13754,248.79921,8,0,1,0.068389371,0.08405105,1,-0.67462999,10.999887,48.100262,123.29305,295.36902,3.185575,18.868406,0,70.572739,0,38.569443,12.7735,119.31108,20.372829,126.92613,12.410972,0,89.441139,207.1702,33.326015,205.45,0.30337483,6.2094536,3.7418838,10.17988,564.54175,657.0412,2.503756,0,0,0,310.27206,73.542496,138.17296,527.52698,4554,47,170,0.098404355,0,0.18090476,0,0.7,1,0,0,0,0,1,0.97930914,1,positive
340,Clc1ccc(cc1)C[C@H](NC(=O)[C@H](NC(=O)C)Cc1cc2c(cc1)cccc2)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCC\N=C(\NCC)/NCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC\N=C(\NCC)/NCC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)N)C)CO,Ganirelix,Source Liew,248.5536,0,0,3,5,16,0,28,0,225,16,32,112,68,358.50192,1.5933419,0,0,80,1,0,113,0,18,13,0,0,1.2482207,-2.6955953,-0.5562197,0.56287462,2.746114,-2.8858504,-0.50994176,0.59754676,2.7081482,-2.4441688,-0.38510489,0.73403144,2.9988463,148.35039,45,0.38461539,29,230,13,117,7,58,0.4957265,188,0,81.650536,66.055008,50.66975,54.75948,53.714828,38.943272,25.646061,30.051943,10,0,0.73837614,37,0,-0.85313433,-0.38628641,0.070991278,3.3449731,-1.3706473,-0.39441678,0.097693816,3.2814667,-0.53414989,-0.22216053,0.18032141,3.5808561,100.80737,55.904266,37.316093,76.745789,42.450516,28.286076,29.088379,31,17,0,3,4.8559999,-14.77878,43.109322,0,1,36,0,6,49,5,24.103001,-24.103001,11.542637,-11.542637,0.021359019,0.034002848,444.09933,172.69832,31.459604,160.64835,163.09319,0,0,246.57596,214.13615,0,0,0,166.28386,23.965782,0.78228503,0.40109524,0.11722382,0.21771498,0.59890473,0.10049116,1269.6177,650.96173,190.24963,353.34283,971.99878,163.09319,0.48648649,0.94736844,24.103001,-24.103001,0.023607019,0.033979174,0.59780395,0.26926047,0.11722382,0.40219605,0.73073953,0.28497225,970.21222,436.99911,190.24963,652.74835,1185.9614,462.49869,19,0,6,0.023607019,0.033979174,1,2.2725799,317.8074,81.554649,302.30408,150.00331,17.153095,109.04468,3.5006065,339.50879,169.81564,311.00018,42.876709,262.48438,104.25136,238.55055,61.306023,38.043118,579.6521,211.64812,305.75677,451.48999,0.13381687,7.8703647,4.9566612,13.378258,1622.9606,2126.7615,166.28386,0,0,91.615982,1039.292,173.80798,285.03369,1570.35,92686,168,544,0.066023938,0,0.97804773,1,1,1,3,1,4,1,4,9.0440712,0,negative
341,Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)c(OC)c1N1C[C@H](NCC1)C,Gatifloxacin,Source Mulliner_Liew,55.174446,0,0,2,3,5,0,6,0,49,3,8,27,18,83.547775,1.7050567,0,0,19,0,1,22,0,3,4,0,0,1.6296389,-2.7472835,-0.56379443,0.57151586,2.7644916,-2.9124343,-0.52387953,0.60201746,2.8126414,-2.4566388,-0.40492925,0.71549726,3.0323105,33.705555,4,0.13333334,6,52,3,30,3,4,0.13333334,43,0,19.292164,15.289285,11.844935,12.72325,12.917923,9.0896254,5.4181204,6.3601732,1,0,0.78925949,11,0,-0.8426441,-0.44551647,0.076328345,2.8187189,-1.1546149,-0.3579689,0.13412796,2.8639123,-0.5132708,-0.21634777,0.14486186,3.0916991,20.280001,8.0246916,3.5446153,15.923511,6.2383738,2.7352223,3.679141,7,2,1,0,1.414,-3.11218,9.6304636,0,1,20,1,4,6,0,5.0489998,-5.0500002,2.3747907,-2.3747907,0.12461272,0.1451299,153.8018,34.726032,28.306917,0,18.782692,14.708499,0,48.405209,0,0,0,11.908636,27.133842,10.408187,0.76178581,0.28104821,0.14202541,0.23821421,0.71895182,0.096188799,265.23996,97.855873,49.450665,82.941856,250.32594,33.491192,0.45454547,0.83333331,5.0489998,-5.0500002,0.13982967,0.17821783,0.57673597,0.27529901,0.10782306,0.423264,0.72470099,0.31544092,200.80899,95.854111,37.54203,147.37283,252.3277,109.8308,6,0,4,0.13982967,0.17821783,1,1.766,35.259266,13.433075,40.94717,80.703964,27.047791,38.569443,0,34.85754,37.736813,59.043053,9.8179998,47.724434,25.960001,58.765621,19.578516,5.513495,72.594353,68.751808,68.709885,82.110001,0.41024774,5.9068904,3.1866438,9.2636681,348.18182,475.63571,16.070677,0,0,0,254.29367,23.167019,48.887096,375.39999,1627,51,150,0.087460518,0,0.25101441,0,0,0,0,0,0,0,0,0.33847493,1,positive
342,FC1(F)[C@H](O)[C@H](O[C@H]1N1C=CC(=NC1=O)N)CO,Gemcitabine,Source Mulliner_Liew_Chen,30.796722,0,0,1,2,5,0,0,0,29,3,8,18,8,59.543488,2.0532238,0,0,9,0,2,11,0,3,4,0,0,2.1339087,-2.4772916,-0.60919106,0.70029688,2.8188698,-2.6965969,-0.64482731,0.5534302,2.5963464,-2.3108914,-0.50442719,0.78222293,2.9641638,19.945276,2,0.10526316,0,30,3,19,4,2,0.10526316,27,0,13.499636,9.0324879,5.0938582,5.5080719,8.3742456,5.0447536,1.9409404,2.2271802,3,0,0.94928914,9,0,-0.84310907,-0.4299098,0.16252016,2.5306525,-1.370375,-0.46195138,0.17666905,2.417428,-0.52494383,-0.24323295,0.21016844,2.7224405,14.409972,5.1747918,2.5246549,11.365081,4.0198193,1.9392012,2.5380874,7,4,1,0,-0.93808001,-0.97829002,5.4401073,0,1,11,1,2,3,0,5.3270001,-5.3270001,2.5874746,-2.5874746,0.13619828,0.15164007,16.745916,44.808994,16.095491,22.142954,30.044285,0,19.673738,12.254904,0,0,29.499847,13.566921,0,24.689957,0.61670554,0.34859958,0.16667992,0.38329446,0.65140039,0.21661456,141.54811,80.011627,38.256878,87.974899,149.51138,49.718025,0.44444445,0.80000001,5.3270001,-5.3270001,0.15787497,0.15956448,0.25643843,0.42155924,0.29520667,0.74356157,0.57844079,0.4483549,58.858521,96.757545,67.756721,170.66449,132.76547,102.90776,5,0,2,0.15787497,0.15956448,1,-0.99370003,83.667641,12.106263,29.977009,20.926258,0,16.78553,0,34.85754,0,53.782444,5.4698,34.862103,100.60052,1.824073,18.977119,32.897186,34.85754,28.084135,0,108.38,0.52150291,5.2479277,2.8393276,8.0661707,229.52301,277.2601,21.753254,0,0,17.742489,101.13398,41.580635,66.629585,263.19998,560,31,96,0.044568792,0,0.019198125,0,0,0,0,0,0,0,0,0.063766919,1,positive
343,O1[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@@](O)(C)[C@H](NC)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)CC[C@H]1CN,Gentamicin,Source Liew,70.558929,0,0,3,5,12,0,0,0,70,8,20,31,17,110.94738,1.5849625,0,0,19,0,0,39,0,5,7,0,0,1.6833616,-2.8234291,-0.54691297,0.62927192,2.8439667,-3.0171628,-0.54631513,0.60801953,2.7064557,-2.5956638,-0.44258472,0.7235412,3.0580597,48.319073,6,0.18181819,0,72,0,33,4,6,0.18181819,72,0,22.921921,18.170422,12.386387,12.386387,14.583755,10.892323,6.0168033,6.0168033,12,0,0.77569044,14,0,-0.83968121,-0.36675119,0.081113271,3.1001587,-1.3699734,-0.41538423,0.10842393,2.9951026,-0.52575725,-0.23209104,0.15268607,3.3023968,25.619835,10.508121,5.566864,25.619835,10.508121,5.566864,8.6843977,12,12,0,2,-3.892,0.77363998,10.923774,0,1,18,0,3,12,4,9.1400003,-9.1400003,4.2632823,-4.2632823,0.049332045,0.090667777,87.730423,73.06739,97.190834,22.309816,30.972517,0,0,68.090309,0,0,0,0,0,60.059013,0.7928372,0.29163268,0.13667783,0.20716278,0.70836729,0.070484951,348.38876,128.14932,60.059013,91.031532,311.27097,30.972517,0.5,1,9.1400003,-9.1400003,0.061269145,0.1083151,0.36415488,0.13667783,0.13667783,0.63584512,0.86332214,0.49916729,160.01704,60.059013,60.059013,279.40326,379.3613,219.34424,7,1,3,0.061269145,0.1083151,0.41935483,-3.9767001,225.75517,0,109.32368,39.365837,0,32.897186,0,0,56.605217,33.326015,11.04637,43.99955,76.155678,18.01075,65.324127,131.58875,56.605217,39.365837,66.223206,213.72,0.36097246,6.044394,3.5983129,9.6286373,439.42029,579.54694,10.015024,0,0,0,222.18217,29.416998,127.36832,449.54898,2700,56,164,0.48303568,0,0.10255751,0,0.2,0,0,0,0,0,0,0.78559321,0,negative
344,S(CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1[nH]cnc1)CO)CCC(=O)N)[C@H](O)C)Cc1ccccc1)[C@H](O)C)CO)CC(O)=O)Cc1ccc(O)cc1)CO)CCCCN)Cc1ccc(O)cc1)CC(C)C)CC(O)=O)CO)CCCNC(N)=N)CCCNC(N)=N)C)CCC(=O)N)CC(O)=O)Cc1ccccc1)C(C)C)CCC(=O)N)Cc1c2c([nH]c1)cccc2)CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@H](O)C)C(O)=O)C,Glucagon,Source Liew,508.80643,0,0,3,5,55,0,38,0,471,60,115,246,115,805.35242,1.7098777,0,0,153,0,0,225,0,43,49,0,1,1.0683988,-2.6831365,-0.57444894,0.59711784,2.6861424,-2.9009643,-0.5469774,0.57456231,2.6915233,-2.4319103,-0.39812523,0.70193064,2.9376955,299.89957,113,0.44841269,39,477,38,252,8,143,0.5674603,400,0,183.81076,137.61388,93.812401,100.76913,116.0667,79.707153,45.964497,52.560493,31,0,0.79276168,90,0,-0.86279207,-0.43963575,0.079317153,3.4402187,-1.3710704,-0.42338264,0.054200001,3.3407345,-0.53304821,-0.24496058,0.19460949,3.6718459,232.52315,126.17924,91.331329,175.2225,94.969482,68.684982,67.645493,92,63,0,3,-14.432,-20.9687,88.151535,0,1,41,0,7,115,6,65.469002,-65.470001,31.688116,-31.688116,0.0089856312,0.012385796,563.27301,441.06757,123.68237,427.83774,548.59924,58.833996,0,305.01843,320.81943,0,19.760618,5.6825762,512.80273,158.56749,0.63152432,0.37942401,0.1942236,0.36847568,0.62057596,0.17425209,2201.4592,1322.6514,677.05286,1284.4861,2163.2939,607.43323,0.5,1,65.469002,-65.470001,0.010065833,0.015121429,0.41579419,0.28897047,0.20653942,0.58420581,0.71102953,0.37766638,1449.4358,1007.3353,719.98511,2036.5094,2478.6099,1316.5243,45,0,7,0.010065833,0.015121429,1,-17.939939,1031.967,219.84665,1023.5119,276.23782,31.917011,144.90161,0,507.42532,377.3681,375.96655,87.182739,859.03979,245.25256,752.0108,160.07256,267.89459,929.94287,377.75803,397.17087,1538.74,0.069495462,8.9772797,6.2147207,15.57408,3485.9453,4393.251,434.14148,0,0,282.61481,1595.0088,529.37268,1029.729,3482.801,959526,373,1184,0.15104653,0,0.9933753,1,0.5,1,0,0,3,1,3,4.6444221,0,negative
345,OC(=O)[C@@H](N)CCC(=O)N,Glutamine,Source Liew,20.073931,0,0,2,4,4,0,0,0,20,4,8,10,3,34.854752,1.7427377,0,0,5,0,0,10,0,2,3,0,0,3.3270686,-2.5369201,-0.53606981,0.44276816,2.5793376,-2.7408457,-0.51583397,0.38104576,2.534606,-2.3058705,-0.32593262,0.59945935,2.8058221,11.52807,4,0.44444445,0,19,2,9,5,4,0.44444445,17,0,8.1462641,5.4099746,2.9915638,3.1462643,4.536581,2.8043404,1.5504768,1.6498299,1,0,0.82912886,6,0,-0.82341069,-0.44670752,0.061530899,2.1599622,-1.370522,-0.41160884,0.054200001,2.0829945,-0.51285249,-0.23488958,0.19631365,2.3737621,10,4.7603307,5.5308642,7.7182059,3.5554211,4.0204959,2.7441473,5,5,1,0,-4.0977302,0.36001,3.4519963,0,1,0,1,0,4,0,3.5799999,-3.5799999,1.5761793,-1.5761793,0.17545664,0.234639,25.762857,7.4113464,17.238026,17.238026,23.273705,14.708499,0,8.701313,0,0,0,0,27.133842,21.069778,0.46974772,0.35010365,0.29656944,0.53025228,0.64989632,0.23368286,76.35157,56.904934,48.203621,86.185822,105.63246,37.982204,0.5,1,3.5799999,-3.5799999,0.18407822,0.27653632,0.23828091,0.29656944,0.29656944,0.76171911,0.70343059,0.46514967,38.729557,48.203621,48.203621,123.80784,114.33377,75.604218,3,0,0,0.18407822,0.27653632,1,-1.3362,65.794373,13.004248,51.706402,25.385227,0,0,0,0,37.736813,0,3.40396,47.724434,0,25.385227,3.9819686,65.794373,37.736813,13.004248,0,106.41,0.68007702,4.1699252,2.5111432,6.2897353,162.5374,176.26453,13.566921,0,0,17.742489,38.31654,27.65803,76.185745,146.146,136,9,40,0.071915895,0,0.0022741272,0,0,0,0,0,0,0,0,0.074190021,1,positive
346,Oc1ccc(cc1)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1NC(=O)CC1)Cc1[nH]cnc1)Cc1c2c([nH]c1)cccc2)CO)C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC\N=C(\N)/N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N,Gonadorelin,Source Liew,175.93547,0,0,3,5,16,0,20,0,160,17,33,85,42,268.77972,1.6798732,0,0,55,0,0,75,0,17,13,0,0,1.1242287,-2.6817636,-0.56012005,0.55049115,2.7429521,-2.8785474,-0.53807992,0.57507998,2.6977727,-2.4319963,-0.38678327,0.70059377,2.9952219,102.42853,32,0.35555556,21,165,12,90,6,40,0.44444445,132,0,61.742973,47.112457,33.153606,35.973232,40.576736,27.796398,16.235723,18.877745,8,0,0.77942514,32,0,-0.86278957,-0.43206903,0.070811354,3.1693394,-1.3840859,-0.41341856,0.079230554,3.0855207,-0.53323239,-0.24416284,0.19121861,3.4088719,74.044441,38.249454,24.771545,53.771824,27.664755,17.866543,17.500992,30,19,0,3,-3.4909999,-8.5278797,30.757215,0,1,32,0,6,32,6,20.783001,-20.784,10.234513,-10.234513,0.024089096,0.038348917,233.98557,181.93143,29.433069,162.20479,163.09319,0,0,93.389671,98.769875,0,0,5.6825762,154.9187,36.99424,0.68916947,0.33587903,0.1702818,0.31083053,0.66412097,0.14054874,799.71442,389.75507,197.59552,360.68872,770.64807,163.09319,0.5,1,20.783001,-20.784,0.027378146,0.040896844,0.4493694,0.28431764,0.19025044,0.55063063,0.71568239,0.36038017,521.44965,329.92307,220.76721,638.95349,830.48004,418.18625,16,0,6,0.027378146,0.040896844,1,-4.3874898,311.55878,79.655556,327.91119,94.68457,13.538693,73.390747,0,197.07681,132.07884,71.895454,30.52545,262.48438,87.465828,200.07861,46.227074,103.40866,381.04376,154.43028,66.652031,474.63,0.16820349,7.4918532,4.7784667,12.558908,1160.4031,1516.9012,154.9187,0,0,110.05323,571.51349,182.91693,303.47092,1182.311,46023,125,426,0.097366072,0,0.97995716,1,0.3,0,2,1,3,1,3,6.3773232,0,negative
347,Oc1ccc(cc1)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1NC(=O)CC1)Cc1[nH]cnc1)Cc1c2c([nH]c1)cccc2)CO)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC\N=C(\N)/N)C(=O)N1CCC[C@H]1C(=O)NNC(=O)N)COC(C)(C)C,Goserelin,Source Liew,190.87862,0,0,3,5,17,0,20,0,175,18,35,91,46,291.56973,1.6661127,0,0,59,0,0,84,0,18,14,0,0,1.2068313,-2.6889095,-0.54026526,0.53650558,2.7427168,-2.8907695,-0.51945758,0.57496238,2.6975107,-2.4389017,-0.37094203,0.70037937,2.993629,113.52339,33,0.34375,21,180,12,96,7,43,0.44791666,147,0,66.527428,51.390949,36.523849,39.343475,43.171871,29.860582,17.72554,20.30283,9,0,0.77368855,32,0,-0.86278963,-0.4064405,0.062095422,3.2668104,-1.3840877,-0.40418884,0.079230294,3.1847816,-0.53356856,-0.23066619,0.18395039,3.5018752,79.980469,40.301315,27.225,59.025333,29.635916,19.970869,19.222746,32,20,0,3,-2.0739999,-9.6052904,33.022873,0,1,32,0,6,34,5,21.473,-21.474001,10.832257,-10.832257,0.030657727,0.036232755,272.37405,166.23268,32.579029,170.82381,137.19412,12.949531,17.440542,149.63271,98.769875,0,0,23.124851,145.22714,39.361103,0.70348859,0.36036366,0.16410804,0.29651141,0.63963634,0.13240337,890.41217,456.11566,207.71309,375.2973,809.59375,167.5842,0.5,1,21.473,-21.474001,0.032133378,0.039582752,0.48337775,0.26865616,0.18241531,0.51662225,0.73134387,0.33420694,611.8158,340.04065,230.88478,653.89368,925.66882,423.00888,16,0,6,0.032133378,0.039582752,1,-3.1057899,329.32446,79.22673,319.03082,78.731674,13.538693,73.390747,0,197.07681,132.07884,195.73572,32.853821,273.48425,87.465828,217.84431,50.209045,103.40866,381.04376,138.04855,166.63008,495.89001,0.15897132,7.5849624,4.7475777,12.770301,1265.7095,1640.7544,157.42245,0,0,123.21273,647.89789,187.40794,319.13419,1269.433,52357,134,458,0.43276155,0,0.98561943,1,0.3,0,2,1,3,1,3,6.7183809,0,negative
348,O1[C@@H](COC12CCCCC2)C\N=C(\N)/N,Guanadrel,Source Liew,35.173065,1,0,0,1,3,0,0,0,34,2,5,15,8,52.288944,1.5379101,0,0,10,0,0,19,0,3,2,0,0,1.7776136,-2.7553096,-0.39788058,0.43314585,2.8013721,-2.6939676,-0.37054598,0.46062154,2.8546398,-2.525589,-0.15600416,0.6223833,3.0237901,24.602934,2,0.125,0,35,1,16,3,2,0.125,34,0,10.725768,8.945508,6.5270977,6.6044478,7.2019072,5.5734138,3.5236034,3.5236034,1,0,0.73415285,9,0,-0.8420133,-0.40860444,0.025294978,2.6482792,-1.3841021,-0.29776028,0.054200001,2.6783769,-0.52904886,-0.14226864,0.16836011,2.8577628,11.484375,4.8884296,2.9822485,10.012151,4.2169461,2.5504477,2.8147132,5,4,1,0,1.53,-1.8723,5.6379256,0,1,12,1,2,5,0,3.516,-3.516,1.8265933,-1.8265933,0.10287865,0.20263176,60.056488,49.470547,4.9049287,51.266171,0,0,0,17.402626,8.701313,0,0,5.6825762,0,18.309752,0.88881856,0.23214813,0.11118142,0.11118142,0.76785189,0,191.80208,50.096268,23.992327,23.992327,165.69814,0,0.44444445,0.80000001,3.516,-3.516,0.1592719,0.24175198,0.49810076,0.11118142,0.11118142,0.50189924,0.88881856,0.3907178,107.48736,23.992327,23.992327,108.30704,191.80208,84.31472,5,1,2,0.1592719,0.24175198,1,0.33559999,65.794373,1.8990928,28.468426,39.365837,0,16.78553,0,0,94.342026,0,5.7317801,21.999775,16.78553,0,6.4686494,65.794373,94.342026,41.264931,0,82.860001,0.59002918,5,2.9496825,7.4751921,215.7944,290.51306,10.690088,0,0,35.484978,129.85898,16.790119,46.175068,213.28099,391,18,76,0.18676902,0,0.018001631,0,0,0,0,0,0,0,0,0.20477065,0,negative
349,ClCC(=O)[C@]1(OC(=O)CC)[C@]2([C@@H]([C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C2)C[C@@H]1C)C,Halobetasol,Source Mulliner_Liew,71.974586,0,0,3,4,4,0,0,0,64,1,5,33,25,100.71387,1.5736542,0,0,25,1,2,31,0,0,5,0,0,1.817987,-2.8906724,-0.49790546,0.36684275,3.0068362,-2.9294229,-0.4188574,0.48759034,2.9933462,-2.6710446,-0.2829141,0.56274062,3.2287498,41.505417,4,0.11111111,0,67,5,36,4,5,0.1388889,62,0,24.560114,20.124365,16.154337,16.853006,15.328424,12.138905,9.6511011,10.472764,9,0,0.80532777,13,0,-0.78945112,-0.39739594,-3.0904666e-005,3.4303906,-0.92983168,-0.31529573,0.067230269,3.4472396,-0.53789562,-0.21523511,0.15117037,3.6449933,26.074074,8.542222,3.2593935,23.543079,7.6874824,2.9261904,5.4844546,5,1,1,0,4.6110001,-5.0951099,12.049408,1,1,20,1,4,4,1,4.625,-4.6259999,2.571228,-2.571228,0.10221773,0.15112646,106.80519,45.77515,5.4672546,16.917038,10.324173,14.708499,0,71.569962,68.49794,29.581947,0,23.817272,40.700764,10.271297,0.77539647,0.54999799,0.16827901,0.22460353,0.45000201,0.056324519,344.61447,244.43918,74.78933,99.821999,199.99731,25.032671,0.46153846,0.85714287,4.625,-4.6259999,0.14248648,0.14699525,0.59011209,0.32253096,0.26738292,0.40988788,0.67746902,0.14250499,262.26736,143.34453,118.83472,182.16913,301.09195,63.334415,7,1,4,0.14248648,0.14699525,0.36363637,4.0510998,25.385227,19.120686,99.401428,19.183437,13.232388,3.185575,0,52.929554,75.473625,202.37292,11.80218,82.58654,55.305454,13.232388,20.000463,0,128.40317,38.304123,172.4527,80.669998,0.3512581,6.1699252,3.2979159,9.84694,444.43649,602.1983,40.700764,0,0,0,326.1257,34.129295,54.267685,484.96698,2596,80,192,0.49761641,0,0.53631258,1,1,1,4,1,3,1,4,9.0339289,0,negative
350,Clc1cc(Cl)cc2c1cc(c1c2cc(cc1)C(F)(F)F)[C@@H](O)CCN(CCCC)CCCC,Halofantrine,Source Mulliner_Liew,73.696793,0,0,2,3,2,0,14,0,63,1,3,33,31,100.3956,1.593581,0,0,26,2,3,30,0,1,1,0,0,1.7173686,-2.7411737,-0.55006093,0.56645393,2.6511264,-2.7535431,-0.28310096,0.73366684,2.7061958,-2.4689639,-0.26760167,0.83518171,2.9166143,39.225208,10,0.2857143,16,65,0,35,10,11,0.31428573,49,0,24.172998,20.494413,16.198307,17.595648,15.650415,12.238944,9.3312216,11.19362,1,0,0.78955126,14,0,-0.85941297,-0.37109342,0.019980457,2.879621,-0.9532727,-0.23984459,0.26019999,3.0146234,-0.53123873,-0.10995463,0.23268621,3.1553376,27.585306,12.3008,7.03125,24.900583,11.066746,6.3105712,8.3505583,2,1,0,2,9.3227596,-9.6248503,13.165895,1,1,16,0,3,10,2,4.052,-4.052,1.9756565,-1.9756565,0.21129148,0.19594479,113.7591,41.490917,0,0,10.324173,0,9.0455017,122.59727,126.31678,0,35.725906,0,0,7.7675405,0.9418937,0.62610382,0.016631881,0.058106285,0.37389621,0.041474406,439.88998,292.4075,7.7675405,27.137215,174.61969,19.369675,0.5,1,4.052,-4.052,0.28726554,0.19990128,0.77015251,0.38670948,0.093128301,0.22984749,0.61329049,0.13671918,359.68216,180.60385,43.493446,107.34502,286.42334,63.851578,7,0,3,0.28726554,0.19990128,0.030303031,9.0513,25.385227,3.1243138,0,55.318733,6.37115,0,14.760729,116.15096,100.81068,189.82965,13.25368,0,73.389877,7.7595162,19.841013,10.291858,200.20113,55.318733,144.94931,23.469999,0.3442024,6.129283,3.6586039,9.816247,467.02719,633.81824,0,0,0,0,428.2934,0,13.566921,500.43198,3228,55,170,0.67138255,1,0.86091173,1,0.8,1,0,0,1,0,3,3.3322942,1,positive
351,S(O)(=O)(=O)N[C@H]1[C@H](OS(O)(=O)=O)[C@H](O[C@H]2O[C@H](C(O)=O)[C@@H](O)[C@@H](O)[C@H]2OS(O)(=O)=O)[C@H](O[C@H]1O[C@H]1[C@H](O)[C@H](OS(O)(=O)=O)[C@@H](O[C@@H]1C(O)=O)O[C@H]1[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]1COS(O)(=O)=O)O)CO,Heparin,Source Liew,120.13931,0,0,3,5,37,0,0,0,112,27,64,70,19,207.37556,1.8515676,0,0,26,0,0,42,0,2,37,0,5,1.7982883,-2.7791963,-0.59987742,0.67699236,2.8538442,-2.9834361,-0.66024452,0.54087454,2.6482954,-2.5745771,-0.47637403,0.77204108,3.0488544,103.5647,21,0.28767124,0,115,3,73,6,22,0.30136988,112,0,53.385658,38.196678,15.461219,15.69327,31.80719,25.367937,7.22718,7.393847,20,0,1.0842226,21,0,-0.81831598,-0.45834836,0.1003548,3.3114114,-1.163144,-0.51365411,0.026416112,3.1636782,-0.52455086,-0.23768231,0.19148715,3.5105357,62.538937,24.550323,17.780533,66.489075,26.124159,18.931849,24.813873,39,15,0,3,-10.84978,-0.48195001,20.168272,0,1,24,0,4,28,5,24.426001,-24.43,9.1313334,-9.1313334,0.031920239,0.042969316,57.13615,128.25436,103.81611,63.048504,110.64851,95.468063,0,0,162.61214,0,19.780388,51.044407,40.700764,79.803505,0.58603543,0.38796031,0.1880371,0.4139646,0.61203969,0.2259275,534.64764,353.94119,171.54868,377.66525,558.3717,206.11658,0.47619048,0.90909094,24.426001,-24.43,0.068246953,0.037413016,0.14678417,0.38796031,0.38796031,0.85321581,0.61203969,0.4652555,133.9131,353.94119,353.94119,778.39978,558.3717,424.45862,11,1,4,0.068246953,0.037413016,1,-13.5404,301.38086,261.60815,364.8913,92.622971,0,0,0,0,0,33.326015,19.865879,423.62595,266.96512,85.186203,132.63104,0,0,62.60223,82.818756,610.48999,0.19336736,7.1898246,4.239326,12.021419,912.31293,1046.7676,50.8736,0,0,13.757783,205.34378,182.35719,440.42453,1134.929,22375,120,374,0.011649922,0,0.80538499,1,0,0,2,1,3,1,3,5.8170347,1,positive
352,ClC=1[C@]2(Cl)[C@H]3[C@H](C=C[C@H]3Cl)[C@](Cl)(C=1Cl)C2(Cl)Cl,Heptachlor,Source Mulliner_Liew,36.193966,0,0,2,2,0,0,0,0,22,0,0,17,16,33.62709,1.5285041,0,0,10,7,0,5,0,0,0,0,0,2.2225511,-2.5477049,-0.6181162,0.57881731,2.927943,-2.5906281,-0.32659695,1.0381401,2.8835485,-2.3128793,-0.29966938,1.0247992,3.1680584,8.4060354,0,0,0,24,2,19,2,0,0,22,0,12.800965,13.324005,5.3867512,5.8009648,7.703248,7.5503507,3.4940169,3.9711971,5,0,1.1799477,6,0,-0.75657582,-0.42501676,0.013821462,2.657609,-0.89977795,-0.21717882,0.52950001,2.7439547,-0.51880997,-0.069436155,0.49900615,2.9459856,12.055402,2.9387755,0.90089053,18.996189,4.7595568,1.490734,5.3184381,0,0,1,1,5.9583602,-6.42553,7.1903911,1,1,12,1,3,0,1,2.306,-2.306,0.84752482,-0.84752482,0.19656616,0.13800645,8.5307722,22.801807,0,0,0,0,0,0,142.8376,88.745842,0,0,0,0,1,0.88082665,0,0,0.11917333,0,262.91602,231.58344,0,0,31.332579,0,0.5,1,2.306,-2.306,0.25151777,0.12575889,0.34052819,0.88082665,0.655797,0.65947181,0.11917333,0.0036747695,89.530319,231.58344,172.41954,173.3857,31.332579,0.96615577,3,1,3,0.25151777,0.12575889,0.11764706,5.2414999,0,0,4.7258277,0,8.8215923,7.0012131,0,35.286369,0,274.0405,7.6097999,0,0,8.8215923,11.72704,0,35.286369,0,274.0405,0,0.56150466,5.2479277,2.2391353,7.9583635,262.91602,316.38776,0,0,0,0,256.66693,0,0,373.32098,388,42,108,0.13293895,0,0.01249716,0,0.7,1,0,0,0,0,1,0.8454361,1,positive
353,Clc1c(Cc2c(O)c(Cl)cc(Cl)c2Cl)c(O)c(Cl)cc1Cl,Hexachlorophene,Source Mulliner_Liew,41.564758,0,0,2,2,2,0,12,0,27,2,4,21,19,47.256695,1.750248,0,0,13,6,0,6,0,0,2,0,0,2.1456845,-2.3311744,-0.67399657,0.65938181,2.3642409,-2.2158382,-0.35246333,1.0329869,2.5400951,-2.0479352,-0.31480882,1.0419735,2.6608613,9.0792418,2,0.090909094,12,28,0,22,2,2,0.090909094,16,0,15.894823,14.559595,6.8618073,7.8948231,9.7349586,7.710701,3.8618073,5.1161566,0,0,1.0678487,8,0,-0.75563508,-0.41258642,0.067615345,2.3431413,-0.76235801,-0.16358249,0.4658438,2.5782816,-0.4655661,-0.11230856,0.47089082,2.6643131,17.355371,6.6299357,3.3471074,20.543901,7.914825,4.0216861,7.7429233,2,2,1,1,6.948,-6.8696499,8.6922979,0,1,12,1,2,2,1,2.7130001,-2.714,1.2472048,-1.2472048,0.17429774,0.28708068,21.649164,52.566288,0,0,20.648346,0,0,24.509808,177.49168,0,0,0,0,15.535081,0.88417614,0.69633901,0.04972811,0.11582389,0.30366096,0.066095777,276.21695,217.53658,15.535081,36.183426,94.8638,20.648346,0.5,1,2.7130001,-2.714,0.16586804,0.19602063,0.856323,0.71047819,0.04972811,0.14367697,0.28952181,0.093948863,267.51562,221.95364,15.535081,44.884739,90.446724,29.349659,4,0,2,0.16586804,0.19602063,0,6.6089702,50.770454,0,0,0,6.37115,18.868406,21.003639,35.286369,0,245.37872,8.9079599,0,50.770454,0,37.861645,0,54.154774,0,234.89186,40.459999,0.46827638,5.4594316,2.9209776,8.5267439,312.40036,381.05304,0,0,0,0,273.36975,0,27.133842,406.90698,860,38,110,0.35009268,0,0.0071180505,0,0.6,1,4,1,4,1,3,8.9572105,0,negative
354,[nH]1cncc1CCN,Histamine,Source Liew,18.101137,1,1,0,0,3,0,5,0,17,3,6,8,4,24.593016,1.446648,0,0,5,0,0,9,0,3,0,0,0,2.1005492,-2.4633851,-0.49085006,0.60210985,2.4220033,-2.6672885,-0.46844503,0.64923382,2.3696377,-2.2012427,-0.35186541,0.72377449,2.6802135,11.158863,2,0.25,5,17,0,8,4,2,0.25,12,0,5.8199911,4.5934782,3.0689142,3.4057775,3.9318516,2.6055498,1.1422285,1.3164966,0,0,0.70951015,5,0,-0.84674728,-0.34598896,0.1162398,2.0402482,-1.3632377,-0.30123144,0.1811031,2.039407,-0.50816494,-0.18599142,0.1847429,2.2941082,6.125,3.1111112,1.8,4.4656997,2.1498282,1.1859028,1.2000608,3,3,1,0,-1.054,0.13158999,3.2007098,0,1,5,1,1,2,0,1.887,-1.887,0.9232837,-0.9232837,0.18031718,0.3770822,49.208324,25.502314,21.503412,8.6190128,0,0,0,13.192325,0,0,0,5.6825762,0,6.7880106,0.90443701,0.19665673,0.095563002,0.095563002,0.8033433,0,118.02538,25.66291,12.470587,12.470587,104.83306,0,0.40000001,0.66666669,1.887,-1.887,0.19077902,0.52464229,0.55490881,0.14585313,0.14585313,0.44509122,0.85414684,0.29923809,72.413361,19.033247,19.033247,58.082611,111.46272,39.049362,3,0,1,0.19077902,0.52464229,1,-0.089129999,32.897186,16.78553,16.78553,18.439579,2.7567475,18.868406,0,33.999886,0,0,3.1346099,0,16.78553,16.78553,2.7567475,32.897186,52.868294,18.439579,0,54.700001,0.8112781,4,2.1595347,5.6184216,130.49597,156.65456,0,0,0,0,63.107059,24.790518,29.107641,111.14799,67,5,34,0.18712772,0,0.003587967,0,0,0,0,0,0,0,0,0.19071569,0,negative
355,o1cccc1CNc1ncnc2nc[nH]c12,Hyaluronidase,Source Liew,29.903137,0,0,1,1,4,0,14,0,25,3,7,16,4,42.738159,1.7095263,0,0,10,0,0,9,0,5,1,0,0,1.4989475,-2.334883,-0.61351687,0.78369862,2.3437648,-2.3086054,-0.49569303,0.90554368,2.4364433,-2.0464694,-0.46269402,0.98717171,2.627156,17.034863,3,0.16666667,15,27,0,18,3,3,0.16666667,12,0,10.794683,8.3437471,5.5938582,6.5520415,7.932653,4.8363671,1.8088952,2.4831634,0,0,0.79595882,8,0,-0.84532303,-0.40732476,0.14122379,2.2439361,-0.91174471,-0.27079228,0.25371769,2.3411703,-0.46990436,-0.20341145,0.29971716,2.5320392,11.111111,5.1041665,2.4882812,7.2696171,3.2341924,1.5389199,1.4694588,6,2,1,0,0.068060003,-3.0991299,5.8415575,0,1,15,1,3,3,0,3.402,-3.402,1.7665789,-1.7665789,0.10314666,0.26407224,0,69.995682,69.000732,19.809576,0,0,0,24.509808,0,0,0,17.047728,0.13689101,2.6406472,0.90240639,0.21824773,0.097593598,0.097593598,0.78175229,0,183.3158,44.335075,19.825266,19.825266,158.80598,0,0.5,1,3.402,-3.402,0.16137566,0.25543797,0.53856313,0.38328606,0.096919723,0.4614369,0.61671394,0.36451715,109.40428,77.861137,19.688375,93.736778,125.27992,74.048401,4,0,3,0.16137566,0.25543797,1,1.8243999,0,68.36734,16.78553,0,5.4488211,9.5073462,0,92.623306,0,20.767498,5.7923398,9.5073462,50.35659,16.78553,5.4488211,24.198118,107.20344,0,0,79.629997,0.58587331,5.1699252,2.911366,7.6760864,203.14107,270.38586,11.365152,0,0,5.6825762,58.616047,104.98291,28.41288,215.216,457,19,84,0.086780749,0,0.067371748,0,0,0,0,0,0,0,0,0.1541525,0,negative
356,O(C)c1cc2c(nccc2[C@H](O)[C@@H]2N3C[C@@H]([C@H](C2)CC3)CC)cc1,Hydroquinidine,Source Mulliner_Liew,56.340618,0,0,3,4,4,0,10,0,50,1,5,24,20,69.542816,1.3908563,0,0,20,0,0,26,0,2,2,0,0,1.4632139,-2.927237,-0.54368281,0.55379343,2.8614345,-2.9345047,-0.48600781,0.59887975,2.8868871,-2.6630218,-0.35996705,0.70042539,3.1215496,33.639381,4,0.14814815,11,53,0,27,4,4,0.14814815,42,0,16.681435,14.481575,12.731687,13.68987,11.70704,9.0567636,6.8137321,7.9562564,4,0,0.69480908,12,0,-0.84995854,-0.39088076,0.033705711,2.9613147,-0.95285392,-0.3243089,0.11299475,3.0244186,-0.53228545,-0.20206121,0.14166471,3.206516,17.415638,7.3188691,3.2410715,14.583081,6.0784082,2.675889,3.6934133,4,1,1,0,3.405,-3.38902,9.5347433,0,1,20,1,4,8,0,3.2160001,-3.217,1.6596838,-1.6596838,0.12671079,0.23233521,128.53658,58.451473,0,0,10.324173,0,0,81.823105,27.44899,0,0,0,5.6825762,10.271297,0.91852736,0.3882516,0.049463514,0.081472665,0.6117484,0.032009147,296.26013,125.22597,15.953873,26.278046,197.31223,10.324173,0.5,1,3.2160001,-3.217,0.1318408,0.25178739,0.71348882,0.20829169,0.049463514,0.28651115,0.79170829,0.23704766,230.1274,67.18203,15.953873,92.410789,255.35616,76.456917,6,0,4,0.1318408,0.25178739,0.58333331,3.4927001,36.385113,19.909843,3.9819686,36.879158,12.007167,35.383869,0,92.504196,63.073864,38.569443,9.52318,0,56.294956,8.8215923,18.879622,4.7171016,144.3923,36.879158,68.709885,45.59,0.44886449,5.7548876,3.2671726,8.8857107,322.53818,469.8269,8.1863317,0,0,0,275.77515,0,21.753254,326.44,1286,42,132,0.04343605,0,0.67629564,1,0,0,0,0,0,0,1,0.71973169,1,positive
357,Clc1ccc(cc1)C(N1CCN(CC1)CCOCCOC(=O)c1cc2c(cccc2)c(Cc2c3c(cc(C(O)=O)c2O)cccc3)c1O)c1ccccc1,Hydroxyzine Pamoate,Source Mulliner,114.77251,0,0,4,6,8,0,32,0,95,4,12,54,43,142.61017,1.5011598,0,0,44,1,0,41,0,2,7,0,0,0.85757095,-2.7872789,-0.61995268,0.67352432,2.6888597,-2.8927276,-0.51453096,0.75923568,2.6316774,-2.5033066,-0.440155,0.85431087,2.9649739,54.949486,13,0.21666667,34,101,2,60,6,14,0.23333333,65,0,37.605507,30.413921,25.410967,29.036594,26.278898,18.381413,13.825909,18.531973,1,1,0.74669904,25,0,-0.85093814,-0.38905451,0.080696203,2.9426522,-0.96408874,-0.27658796,0.15752041,3.0213704,-0.51764309,-0.21024801,0.21510057,3.2172558,42.134998,20.310658,10.427524,32.734249,15.699848,8.0323877,9.5170879,9,3,0,2,8.8227396,-10.92815,21.009094,0,1,40,0,7,15,5,9.0649996,-9.0670004,4.0699515,-4.0699515,0.072827145,0.092439324,130.36731,180.23399,0,0,30.972517,29.416998,0,66.687935,213.4055,0,0,0,27.133842,28.310133,0.8360526,0.47491011,0.078473829,0.16394743,0.52508986,0.085473605,590.69476,335.53741,55.443974,115.83349,370.99081,60.389515,0.47999999,0.92307693,9.0649996,-9.0670004,0.06993933,0.08933495,0.66243917,0.46240652,0.078473829,0.33756083,0.53759348,0.25908703,468.03198,326.70325,55.443974,238.49626,379.82498,183.05229,13,0,7,0.06993933,0.08933495,1,8.0226698,50.770454,21.739555,21.999775,180.36189,66.837883,18.868406,3.5006065,345.51236,3.9819686,49.635502,20.99534,69.724205,57.019081,25.385227,37.082882,10.291858,354.0889,170.46759,39.148643,119.77,0.24755056,6.9068904,4.4849706,11.18109,706.52826,998.08887,16.070677,0,0,0,563.64655,31.920755,70.338364,745.27197,14794,94,288,0.10186933,0,0.7969867,1,0.7,1,4,1,4,1,4,6.598856,1,positive
358,IC1=CN([C@@H]2O[C@H](CO)[C@@H](O)C2)C(=O)NC1=O,Idoxuridine,Source Liew,34.734722,0,0,2,3,5,0,0,0,28,3,8,17,7,54.413223,1.9433295,0,0,9,0,0,11,1,2,5,0,0,1.9884326,-2.5202224,-0.5925678,0.62356699,2.7554092,-2.6709125,-0.5495407,0.58042997,2.6406977,-2.3156035,-0.38647038,0.8598218,2.9651008,22.087276,2,0.11111111,0,29,3,18,4,2,0.11111111,26,0,12.576985,10.825463,5.2236147,5.585422,8.0240755,6.058569,2.0967534,2.2996597,3,0,1.1927224,9,0,-0.80069661,-0.46377575,0.11388051,2.5070758,-1.1698303,-0.44231436,0.11386012,2.4326248,-0.52686894,-0.22927773,0.24997941,2.7482736,13.432098,5.3254437,2.7128029,13.08652,5.179563,2.6349103,3.9872034,7,3,1,0,-0.56400001,-2.14978,6.5544662,0,1,11,1,2,3,0,4.1500001,-4.1500001,2.2263732,-2.2263732,0.14883983,0.17623626,33.978001,48.488632,14.300869,8.6190128,20.648346,12.949531,17.440542,46.990013,0,0,0,13.566921,13.703812,18.038837,0.61263174,0.3710916,0.18216768,0.38736829,0.6289084,0.2052006,152.37653,92.299583,45.30957,96.347992,156.42493,51.038418,0.44444445,0.80000001,4.1500001,-4.1500001,0.16626506,0.16385542,0.44064987,0.43841878,0.18216768,0.55935013,0.56158119,0.37718245,109.60043,109.0455,45.30957,139.12408,139.67902,93.814522,5,0,2,0.16626506,0.16385542,1,-0.71719998,68.781204,13.213054,53.839226,20.926258,0,1.6596429,0,17.214357,18.868406,80.644226,6.3851299,58.724319,53.894768,18.01075,20.636763,0,36.082764,31.014997,56.782009,99.099998,0.54234898,5.1699252,2.8886442,7.8820791,248.72452,296.88382,29.637598,0,0,5.6825762,125.11362,43.339603,62.454014,354.10001,505,26,88,0.020588169,0,0.036248773,0,0,0,0,0,0,0,0,0.056836944,1,positive
359,O=C1NC=C(C=C1N)c1ccncc1,Inamrinone,Source Mulliner_Liew,27.703136,1,1,0,0,3,0,6,0,23,3,6,14,9,37.538433,1.6321057,0,0,10,0,0,9,0,3,1,0,0,1.8719529,-2.3315334,-0.58883899,0.67307442,2.2988162,-2.5280423,-0.53178912,0.72521782,2.358278,-1.9884766,-0.45773616,0.7944929,2.636018,12.116863,1,0.06666667,6,24,3,15,2,1,0.06666667,15,0,9.9662552,7.396914,5.4641018,6.5520415,6.7708569,4.1579146,2.6100423,3.7079082,0,0,0.75369775,8,0,-0.81570566,-0.42306527,0.10555755,2.2124906,-1.3396417,-0.33187556,0.14771165,2.2801929,-0.44077674,-0.22215286,0.18290725,2.5218577,10.515555,4.6799998,2.5344,6.4876161,2.766031,1.4489785,1.2817819,4,3,1,0,-0.186,-0.9666,5.2838349,0,1,12,1,2,1,0,3.148,-3.148,1.2697061,-1.2697061,0.20983538,0.25773433,50.237747,32.291866,17.238026,8.6190128,0,12.949531,0,41.181789,0,0,0,0,25.900616,0.13689101,0.7932331,0.35649613,0.13808937,0.20676693,0.6435039,0.068677559,149.56845,67.219299,26.037508,38.987038,121.33618,12.949531,0.5,1,3.148,-3.148,0.1956798,0.28589579,0.65610081,0.43359479,0.13808937,0.34389919,0.56640524,0.20580982,123.7114,81.756676,26.037508,64.844078,106.79881,38.806568,4,0,2,0.1956798,0.28589579,1,0.39489999,50.90794,22.044313,23.862217,0,3.185575,2.7567475,0,107.7582,0,0,5.2627101,23.862217,16.78553,18.01075,5.9423227,36.082764,104.57262,5.2587838,0,68.010002,0.61744827,4.9068904,2.7285419,7.3001604,188.55548,248.37807,5.6825762,0,0,17.742489,119.44064,12.949531,42.674564,187.202,303,19,70,0.18530944,0,0.017709529,0,0,0,0,0,0,0,0,0.20301896,1,positive
360,C1C=Cc2c1cccc2,Indene,Source Mulliner_Liew,21.174343,1,1,0,0,0,0,6,0,17,0,0,9,9,16.957542,0.99750257,0,0,9,0,0,8,0,0,0,0,0,2.0252645,-2.2652771,-0.63089323,0.67153603,2.3552423,-2.1651225,-0.51710081,0.77957308,2.4937103,-1.973722,-0.47662222,0.8287304,2.6820309,8.745656,0,0,6,18,1,10,2,0,0,11,0,6.1044478,5.1712084,5.1712084,6.1044478,4.4663267,3.2111604,3.2111604,4.4663267,0,0,0.63699925,4,0,-0.76159525,-0.37945589,0.077583633,2.1401529,-0.68936419,-0.24673969,0.16548397,2.2979543,-0.47124299,-0.19394384,0.19488998,2.4570255,5.7600002,2.3195267,0.99653977,3.8559513,1.4629014,0.59248143,0.62676406,0,0,1,0,3.1407001,-2.3615799,3.8622806,0,1,10,1,2,0,0,1.21,-1.21,0.43870676,-0.43870676,0.1421272,0.18034737,8.5307722,25.592316,0,0,0,0,0,13.118393,73.529427,0,0,0,0,0,1,0.71745604,0,0,0.28254396,0,120.7709,86.64782,0,0,34.123089,0,0.25,0.33333334,1.21,-1.21,0.23305786,0.23801653,0.82647961,0.62712097,0.10147232,0.17352042,0.37287906,0.07204809,99.81469,75.737961,12.254904,20.956217,45.03294,8.701313,3,0,2,0.23305786,0.23801653,1,2.2558701,0,0,0,0,6.37115,18.868406,0,88.215919,17.643185,0,3.918,0,0,0,6.37115,0,107.08433,17.643185,0,0,0.80634952,4.321928,1.8961939,6.0279074,120.7709,182.3597,0,0,0,0,115.07654,0,0,116.16299,79,9,46,0.22751953,0,0.012838006,0,0,0,0,0,0,0,0,0.24035753,1,positive
361,Ic1cc(ccc1)C\N=C(\N)/N,Iobenguane i 131,Source Liew,29.39793,1,1,0,0,1,0,6,0,22,2,3,12,8,36.133327,1.642424,0,0,8,0,0,10,1,3,0,0,0,2.1661906,-2.3130922,-0.53894418,0.56825233,2.272424,-2.6490059,-0.38921604,0.7370109,2.4261014,-2.004359,-0.16593297,0.78604203,2.5953007,14.52207,2,0.16666667,6,22,1,12,2,2,0.16666667,15,0,8.9746914,8.6538849,4.5165076,5.2675848,5.6815405,4.5598369,2.1749206,3.0412414,0,0,1.104399,7,0,-0.8419019,-0.39916095,0.046674851,2.1025145,-1.384029,-0.25020003,0.15156004,2.239995,-0.45893437,-0.14415151,0.22623408,2.4527636,10.083333,4.8888888,4,9.1481609,4.3929791,3.5671399,3.3489733,3,4,1,0,2.2809999,-2.6705,5.7934589,0,1,7,1,1,2,0,3.22,-3.221,1.26651,-1.26651,0.14855692,0.29223508,3.0400939,38.784641,0,50.157627,0,0,0,73.708359,24.509808,0,0,5.6825762,0,13.302238,0.90924406,0.56028295,0.090755954,0.090755954,0.43971705,0,190.20053,117.20299,18.984816,18.984816,91.982361,0,0.42857143,0.75,3.22,-3.221,0.17080745,0.26389319,0.60640281,0.56028295,0.090755954,0.39359719,0.43971705,0.30284125,126.85058,117.20299,18.984816,82.334763,91.982361,63.349953,4,0,1,0.17080745,0.26389319,1,1.331,65.794373,1.8990928,1.6596429,0,3.185575,16.78553,0,70.572739,0,75.221588,5.8877802,0,16.78553,1.6596429,3.185575,65.794373,89.012314,1.8990928,56.782009,64.400002,0.65002245,4.5849624,2.7007341,6.8250632,209.18535,249.08842,5.6825762,0,0,35.484978,135.77213,15.681574,41.167557,275.09299,218,12,54,0.11864769,0,0.025428254,0,0,0,0,0,0,0,0,0.14407595,1,positive
362,IC(I)I,Iodoform,Source Mulliner_Liew,18.476793,0,0,1,1,0,0,0,0,5,0,0,4,4,6.854753,1.3709506,0,0,1,0,0,1,3,0,0,0,0,2.3237901,-1.9593228,-0.058883958,0.0020366814,2.0445936,-1.825103,0.4955948,0.88569999,2.3281608,-1.4341142,0.74638921,1.402,2.7963305,11.863207,0,0,0,4,0,3,2,0,0,4,0,3.5773504,8.1837387,0.57735026,0.57735026,1.7320508,4.3915505,0,0,0,0,2.8946164,2,0,-0.62440801,-0.21888396,-0.15731701,1.1887095,-0.66730291,0.32337552,0.72570002,1.6686896,-0.31723881,0.59448367,1.242,2.1473134,4,1.3333334,0,30.419292,18.389305,0,139.84743,0,0,1,0,3.5320799,-4.4518399,4.5142751,1,1,0,1,0,0,0,0.56999999,-0.56999999,0.17665188,-0.17665188,0.64403379,0.33333334,0,4.2653861,1.1496119,0,0,0,0,0,140.97005,0,0,0,0,0,1,0.96300852,0,0,0.03699147,0,146.38504,140.97005,0,0,5.4149981,0,0.5,1,0.56999999,-0.56999999,1,0.33333334,0.99214667,0.96300852,0,0.0078533432,0.03699147,0.0078533432,145.23543,140.97005,0,1.1496119,5.4149981,1.1496119,1,1,0,1,0.33333334,1,2.575,0,0,0,0,0,0,0,0,0,170.34602,4.5847998,0,0,0,0,0,0,0,170.34602,0,0.95443398,2.5849626,1,3.5032582,146.38504,136.02182,0,0,0,0,145.67325,0,0,393.73099,9,0,12,0.32261553,0,0.001188394,0,0,0,0,0,0,0,0,0.32380393,1,positive
363,Ic1ccccc1[C@H](CCCCCCCCC(OCC)=O)C,Iophendylate,Source Mulliner_Liew,59.730995,0,0,2,3,1,0,6,0,51,0,1,22,19,65.701622,1.288267,0,0,19,0,0,29,1,0,2,0,0,1.9241607,-2.7201643,-0.55739933,0.60794473,2.6618524,-2.5587289,-0.40916181,0.68967408,2.8258693,-2.4672158,-0.3270281,0.76631707,2.9177709,38.167004,11,0.5,6,51,1,22,11,12,0.54545456,44,0,16.208897,16.102673,12.750712,13.501789,10.647066,9.6269388,7.6622839,8.5841169,1,0,0.84819955,16,0,-0.80147469,-0.38739103,0.056164693,2.6686981,-0.84524024,-0.24894218,0.13214414,2.8139925,-0.53239292,-0.1554947,0.18076153,2.9209774,20.045454,12.426036,9.0368605,19.98579,12.387232,9.0076838,11.253119,2,0,1,1,7.0159998,-6.8370399,10.400109,0,1,6,0,1,11,2,1.825,-1.825,1.3550555,-1.3550555,0.1934616,0.23281047,109.84528,40.54361,0,0,0,14.708499,0,97.60376,99.018959,0,0,0,13.566921,2.503756,0.9185285,0.56299251,0.042538561,0.081471488,0.43700746,0.038932923,347.0116,212.69339,16.070677,30.779177,165.0974,14.708499,0.5,1,1.825,-1.825,0.36109591,0.31232876,0.87895292,0.30251887,0.042538561,0.12104707,0.6974811,0.078508511,332.06033,114.28885,16.070677,45.730469,263.50195,29.659792,8,0,1,0.36109591,0.31232876,0.45454547,6.0785999,0,7.7454643,36.521748,20.926258,3.185575,0,4.4107962,70.572739,150.94725,123.43404,10.1143,34.862103,0,1.6596429,7.5963712,0,221.51997,28.671722,123.43404,26.299999,0.43949699,5.4594316,3.8022206,8.5490408,377.7908,490.85498,13.566921,0,0,0,325.02451,17.212255,13.566921,416.34299,1465,26,96,0.16549148,0,0.25628251,0,0.9,1,0,0,1,0,1,2.321774,0,negative
364,Ic1c(C(=O)N[C@@H]([C@H](O)CO)CO)c(I)c(N(C(=O)CC(=O)N(C)c2c(I)c(C(=O)N[C@@H]([C@H](O)CO)CO)c(I)c(C(=O)N[C@@H]([C@H](O)CO)CO)c2I)C)c(I)c1C(=O)N[C@@H]([C@H](O)CO)CO,Iotrolan,Source Liew,150.26207,0,0,3,5,18,0,12,0,115,16,34,67,37,220.32518,1.9158711,0,0,37,0,0,48,6,6,18,0,0,2.5937631,-2.6168599,-0.70525628,0.75331581,2.638196,-2.8413661,-0.75850207,0.59880555,2.4529486,-2.3861036,-0.48438415,0.90907031,2.8665938,86.361938,26,0.38235295,12,116,6,68,7,30,0.44117647,98,0,51.358196,47.906021,21.982763,23.375069,31.397629,25.643732,9.306426,10.749149,8,0,1.2903994,22,0,-0.83008128,-0.48589909,0.12808211,2.9802632,-1.1639338,-0.49811286,0.043966595,2.9559691,-0.52305907,-0.25023076,0.28653491,3.3135955,63.116783,29.636518,15.515152,68.91806,32.403458,16.979303,33.331093,24,16,0,3,-0.71399999,-7.3565001,28.990438,0,1,12,0,2,24,5,15.94,-15.94,8.5566177,-8.5566177,0.029741729,0.045917455,86.680656,268.95709,28.321028,34.476051,149.78914,51.798122,0,281.94009,0,0,0,0,81.401527,93.758049,0.6502282,0.42437139,0.16261818,0.34977183,0.57562858,0.18715364,700.37488,457.09967,175.15958,376.74683,620.02209,201.58727,0.5,1,15.94,-15.94,0.035696361,0.045796737,0.43412694,0.42437139,0.16261818,0.56587303,0.57562858,0.40325487,467.60757,457.09967,175.15958,609.51416,620.02209,434.35458,11,0,2,0.035696361,0.045796737,0.52238804,-3.8943,382.91434,31.552702,99.484764,167.41006,108.19116,65.794373,0,0,18.868406,346.20554,28.63534,143.17329,304.62271,88.249489,54.544773,5.513495,18.868406,198.96277,406.48642,399.78,0.19587551,7.0874629,4.3106146,11.884621,1077.1217,1260.2601,81.401527,0,0,22.730305,643.1214,77.697189,266.93488,1626.239,21476,126,330,0.36940539,0,0.092049137,0,0.3,0,2,1,4,1,2,6.7614546,0,negative
365,O1CC2=C(C=C3N(Cc4c3nc3c(cc(OC(=O)N5CCC(N6CCCCC6)CC5)cc3)c4CC)C2=O)[C@@](O)(CC)C1=O,Irinotecan,Source Mulliner_Liew_Chen,92.630135,0,0,3,4,6,0,10,0,81,1,7,43,30,124.13182,1.5324917,0,0,33,0,0,38,0,4,6,0,0,0.98011893,-2.8458011,-0.51781106,0.52484447,2.7663057,-2.8829539,-0.43661931,0.62616897,2.7743406,-2.5738766,-0.28344366,0.75500196,3.0315032,55.507866,5,0.10204082,11,87,5,49,5,6,0.12244898,71,0,29.87974,24.856449,20.57914,22.026369,20.817049,15.654706,10.960308,12.669182,1,0,0.74840587,21,0,-0.85705924,-0.43568859,-0.0088180955,3.0129511,-0.97677052,-0.33126062,0.090919234,3.0630016,-0.52719271,-0.19406612,0.18222624,3.2773969,31.591837,12.892987,5.6560898,25.146639,10.203862,4.4580951,5.9672751,10,1,1,1,4.3509998,-6.6924901,15.929282,0,1,37,0,7,8,3,6.7610002,-6.7610002,3.3546824,-3.3546824,0.1097846,0.11149598,162.06096,90.823875,0,0,10.324173,27.65803,19.199511,129.82068,46.196667,0,0,19.249496,29.637598,10.271297,0.78662676,0.43132338,0.10849927,0.21337321,0.56867665,0.10487395,428.90219,235.17575,59.15839,116.3401,310.06656,57.181713,0.47619048,0.90909094,6.7610002,-6.7610002,0.11536755,0.11980476,0.60788429,0.21460581,0.10849927,0.39211574,0.78539419,0.28361645,331.44421,117.01217,59.15839,213.79808,428.23013,154.63969,11,1,7,0.11536755,0.11980476,1,4.2038698,36.385113,46.479355,62.706287,94.68457,9.1278973,25.239555,0,78.046585,113.21043,114.19725,15.91218,82.58654,62.543587,0,24.724443,7.4738488,221.09116,115.00546,66.652031,112.51,0.29901332,6.6147099,4.1347694,10.527176,545.24231,783.91821,46.383339,0,0,0,402.56577,51.865055,59.95026,586.68896,7049,86,246,0.29728043,0,0.78455931,1,1,1,4,1,4,1,4,10.08184,1,positive
366,P(F)(OC(C)C)(OC(C)C)=O,Isoflurophate,Source Mulliner_Liew,26.488102,1,0,0,1,3,0,0,0,25,0,3,11,7,42.528774,1.7011509,0,0,6,0,1,14,0,0,3,1,0,3.7938097,-2.557308,-0.11444578,0.024115248,2.565712,-2.5216992,0.026534945,0.123,2.6827226,-2.315146,0.1057,0.10710016,2.8107076,28.777899,4,0.40000001,0,24,0,10,8,4,0.40000001,24,0,9.0689144,8.0990505,5.1547008,5.1547008,4.8330045,4.931066,2.309401,2.309401,0,0,0.8358106,6,0,-0.77734083,-0.30229142,-0.13588475,2.221031,-1.2920499,-0.20551838,-0.037,2.3313363,-0.52623355,-0.10416008,-0.054299999,2.4394209,11,4.1326532,6.4000001,12.627092,4.8131137,7.5494342,5.5250573,3,0,1,0,1.572,-1.35583,4.4179826,0,1,0,1,0,4,0,2.131,-2.131,0.92576212,-0.92576212,0.49548236,0.30234033,83.658081,0,0,0,0,0,19.094698,74.990707,0,0,15.729136,0,9.3319435,0,0.85983235,0.49334091,0.046014465,0.14016767,0.50665909,0.094153196,174.37793,100.05179,9.3319435,28.426641,102.75278,19.094698,0.5,1,2.131,-2.131,0.7372126,0.32848427,0.6642164,0.19325945,0.19325945,0.33578363,0.80674058,0.14252418,134.70612,39.193897,39.193897,68.098457,163.61067,28.904556,3,1,0,0.7372126,0.32848427,1,1.8437999,22.433765,0,26.78056,0,0,0,0,0,0,166.11238,4.0469999,36.277027,11.735918,0,12.937299,0,0,0,154.37646,35.529999,0.64681429,4.321928,2.4386826,6.6012926,202.80457,220.32144,25.061081,0,0,0,148.68365,19.094698,25.061081,184.147,164,10,48,0.21362798,0,0.0034993421,0,0,0,0,0,0,0,0,0.21712732,0,negative
367,O1[C@@H]2C[C@@]3(O[C@H]([C@H](CC)C)[C@H](CC3)C)O[C@H](C\C=C(\C)/[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)C4)[C@@H](OC)C3)[C@H](\C=C\C=C/3\CO[C@@H]4[C@H](O)C(=C[C@H]([C@]\34O)C1=O)C)C)C2,Ivermectin,Source Liew,145.05067,0,0,3,5,13,0,0,0,136,3,16,62,44,183.01422,1.3456929,0,0,48,0,0,74,0,0,14,0,0,1.1158298,-2.8538263,-0.46641836,0.53336042,2.8504548,-2.8743534,-0.39337078,0.5219748,2.858398,-2.6221604,-0.35815072,0.64216137,3.0736618,101.01532,8,0.11764706,0,142,5,68,5,8,0.11764706,137,0,44.672268,38.475388,32.643017,33.6012,29.497425,23.166155,17.204651,18.52033,20,0,0.72987747,22,0,-0.81090122,-0.3364614,0.041132826,3.4781759,-0.93484056,-0.30143332,-0.0056565516,3.4937003,-0.53518575,-0.19940479,0.12971947,3.6933701,49.8923,21.107267,10.683567,46.692924,19.731815,9.9797697,14.86026,14,3,0,3,6.3247399,-6.8375602,22.902933,0,1,46,0,6,22,5,10.072,-10.072,5.89714,-5.89714,0.046213068,0.065567866,281.17886,169.35614,19.619715,23.418362,30.972517,14.708499,0,99.018959,144.96654,0,0,0,13.566921,48.340183,0.8726989,0.36194023,0.07325013,0.12730111,0.63805974,0.054050989,737.55859,305.89261,61.907104,107.58812,539.25409,45.681019,0.5,1,10.072,-10.072,0.065428913,0.067513898,0.6471588,0.15359136,0.12459072,0.3528412,0.84640861,0.22825047,546.94415,129.80724,105.29743,298.20258,715.33948,192.90514,11,1,7,0.065428913,0.067513898,0.38709676,5.6013999,76.155678,7.7454643,228.53789,20.926258,17.643185,80.324463,0,88.215919,150.94725,266.60812,22.739941,133.8611,76.155678,17.643185,104.23352,0,239.16316,28.671722,337.37585,170.06,0.2206921,7.0874629,4.2394338,11.652032,845.14673,1198.9766,36.100727,0,0,0,651.11536,47.737797,76.801491,875.10596,17028,121,340,0.70894355,1,0.96610373,1,0.7,1,4,1,4,1,5,10.375048,1,positive
368,OC(=O)[C@H](C)c1cc(ccc1)C(=O)c1ccccc1,Ketoprofen,Source Mulliner_Liew_Chen,39.9011,0,0,1,2,3,0,12,0,33,2,5,19,14,44.40715,1.3456712,0,0,16,0,0,14,0,0,3,0,0,1.8972659,-2.4249463,-0.60612863,0.65981942,2.4727926,-2.3845711,-0.50524217,0.76163197,2.5369732,-2.1821094,-0.4625921,0.80882204,2.7221205,17.220898,4,0.2,12,34,2,20,3,4,0.2,20,0,13.828063,10.537213,9.2735023,10.828063,9.0922241,6.0186067,5.3867512,7.3601732,1,0,0.72149789,10,0,-0.75086969,-0.40940154,0.073901638,2.4187403,-0.87408149,-0.29445753,0.15569733,2.5132716,-0.50061882,-0.22131573,0.18664676,2.705291,15.39,7.1358023,3.9861591,10.563126,4.7851486,2.6246386,2.6603227,3,1,1,0,3.5929999,-3.69033,7.40975,0,1,12,1,2,4,0,3.283,-3.2839999,1.4678659,-1.4678659,0.18175751,0.22537428,21.478622,38.388474,0,8.458519,10.324173,14.708499,0,33.211121,98.03923,0,0,0,27.133842,7.7675405,0.76904917,0.6402517,0.13448954,0.23095082,0.3597483,0.096461289,199.57597,166.15173,34.901382,59.934055,93.358292,25.032671,0.5,1,3.283,-3.2839999,0.20073104,0.19792935,0.73645496,0.56800914,0.13448954,0.26354501,0.43199089,0.12905549,191.11745,147.40405,34.901382,68.39257,112.10596,33.491192,5,1,2,0.20073104,0.19792935,1,3.1057,0,13.433075,23.862217,25.385227,33.418941,0,4.4107962,158.78867,0,33.326015,7.2367301,47.724434,0,25.385227,13.967521,0,158.78867,13.433075,33.326015,54.369999,0.5023343,5.321928,3.1098776,8.1981049,259.51001,352.4404,13.566921,0,0,0,180.51906,23.167019,40.700764,254.28499,724,28,94,0.14535253,0,0.069294952,0,0,0,0,0,0,0,0,0.21464747,1,positive
369,Clc1ccc(nc1)C(=O)NCCN,Lazabemide,Source Mulliner_Liew,27.02993,1,1,0,0,3,0,6,0,23,2,5,13,8,42.067757,1.8290329,0,0,8,1,0,10,0,3,1,0,0,2.2117229,-2.5056241,-0.57827717,0.61150581,2.4352813,-2.7731037,-0.47360635,0.76273298,2.268168,-2.2277076,-0.3663584,0.83381277,2.7036095,13.63007,3,0.23076923,6,23,1,13,5,4,0.30769232,16,0,9.681798,7.7129698,4.6462646,5.2675848,6.236382,4.2140369,1.9493587,2.5580783,0,0,0.8277843,9,0,-0.83865732,-0.39915046,0.086126819,2.132633,-1.3633046,-0.36353672,0.21376306,2.1202948,-0.50718242,-0.20424098,0.2646772,2.4027033,11.076923,5.671875,3.7037036,8.9751768,4.5075779,2.8953202,3.1120236,4,3,1,0,-0.391,-0.85144001,5.1748772,0,1,6,1,1,3,0,3.3870001,-3.3870001,1.3438183,-1.3438183,0.20121551,0.26009962,60.192108,17.315905,23.937576,8.6190128,0,12.949531,0,24.509808,29.581947,0,0,5.6825762,13.566921,6.7880106,0.80808121,0.39444679,0.12817304,0.19191881,0.60555321,0.063745767,164.15636,80.129265,26.037508,38.987038,123.01414,12.949531,0.44444445,0.80000001,3.3870001,-3.3870001,0.16061412,0.29229406,0.51793522,0.39444679,0.12817304,0.48206478,0.60555321,0.35389173,105.21512,80.129265,26.037508,97.928276,123.01414,71.89077,5,0,1,0.16061412,0.29229406,1,0.4235,50.90794,22.044313,0,36.879158,26.618963,0,3.5006065,52.500725,0,39.148643,5.0634599,23.862217,16.78553,18.01075,6.2573543,32.897186,52.500725,42.137939,39.148643,68.010002,0.6193822,4.7004399,2.8630478,7.0560112,203.1434,241.17514,19.249496,0,0,5.6825762,133.31676,12.949531,42.674564,199.64099,274,15,58,0.051910635,0,0.016566781,0,0,0,0,0,0,0,0,0.068477415,1,positive
370,Oc1ccc(cc1)C[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1NC(=O)CC1)Cc1[nH]cnc1)Cc1c2c([nH]c1)cccc2)CO)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC\N=C(\N)/N)C(=O)N1CCC[C@H]1C(=O)NCC,Leuprolide,Source Liew,180.88744,0,0,3,5,15,0,20,0,165,16,31,85,45,270.19464,1.6375432,0,0,57,0,0,80,0,16,12,0,0,1.1654613,-2.683748,-0.54570335,0.55805087,2.7433128,-2.891504,-0.51471722,0.58884978,2.6952431,-2.4311016,-0.37601027,0.71245319,2.9961166,107.59656,31,0.34444445,21,170,11,90,6,39,0.43333334,138,0,61.906109,48.367344,35.394093,38.136372,40.559101,28.532267,17.52927,20.106558,9,0,0.76221675,31,0,-0.86278963,-0.40322849,0.063766561,3.2424934,-1.3840828,-0.4069781,0.093815148,3.1615222,-0.53208286,-0.22943529,0.18912563,3.4796221,74.044441,37.635017,23.209072,54.778275,27.736689,17.060049,17.874916,28,17,0,3,-0.92900002,-8.47861,31.300461,0,1,32,0,6,31,5,19.413,-19.414,9.7328768,-9.7328768,0.025330659,0.040325437,289.83176,142.75061,32.579029,144.96677,150.14366,0,0,103.43604,136.26523,0,0,5.6825762,141.35179,30.343121,0.72181511,0.35425195,0.15065818,0.27818489,0.64574802,0.12752672,849.82941,417.07874,177.37749,327.52115,760.27185,150.14366,0.48387095,0.9375,19.413,-19.414,0.029310256,0.043782838,0.50864124,0.26305252,0.17033938,0.49135876,0.73694748,0.32101938,598.84906,309.70502,200.54916,578.50153,867.64557,377.95233,16,0,6,0.029310256,0.043782838,1,-2.21839,278.66159,74.396774,308.03094,76.244995,17.94949,73.390747,0,197.07681,113.21043,171.8735,31.08761,238.62216,87.465828,204.48941,50.209045,70.511475,362.17535,130.73192,166.63008,431.54001,0.16820349,7.4918532,4.7224579,12.563229,1177.3506,1549.9094,141.35179,0,0,92.310738,632.53894,169.96741,272.16153,1181.3669,44475,130,428,0.032321136,0,0.98200154,1,0.3,0,3,1,4,1,3,8.3143225,1,positive
371,Clc1cc(ccc1)[C@@H](n1ccnc1)c1cc2[nH]cnc2cc1,Liarozole,Source Liew,45.168308,0,0,2,2,3,0,20,0,35,2,5,22,16,53.93232,1.5409235,0,0,17,1,0,13,0,4,0,0,0,1.492911,-2.4080615,-0.67228413,0.80060893,2.3927736,-2.2873595,-0.57472551,0.93462276,2.5293958,-2.1001923,-0.5263772,1.0163544,2.6986167,19.911692,3,0.12,21,38,0,25,2,3,0.12,17,0,14.940947,12.403737,9.4282036,11.242276,10.809663,7.3485065,4.4700847,6.2659864,1,0,0.76934189,9,0,-0.84474081,-0.39235267,0.14255595,2.5476661,-0.80800015,-0.29236373,0.25453869,2.686734,-0.47048539,-0.22158997,0.33539772,2.8546677,15.5232,6.8571429,3.2986112,11.015073,4.7791901,2.2691925,2.3928695,4,1,1,0,3.777,-4.5728998,8.8112345,0,1,21,1,4,3,0,3.099,-3.099,1.5868082,-1.5868082,0.10511647,0.21702957,38.011578,101.67278,8.5307722,8.6190128,0,0,0,53.436695,66.346657,0,0,11.365152,0,0.13689101,0.9600789,0.45566294,0.039921079,0.039921079,0.54433703,0,276.61749,131.2854,11.502043,11.502043,156.83414,0,0.44444445,0.80000001,3.099,-3.099,0.17521781,0.18231687,0.8383463,0.53656191,0.097567379,0.16165371,0.46343806,0.064086333,241.54395,154.59398,28.111067,46.575592,133.52556,18.464525,5,0,4,0.17521781,0.18231687,0.31818181,4.1459999,0,35.47015,16.78553,0,6.37115,0,3.5006065,195.79034,3.9819686,39.148643,8.7124701,0,35.47015,16.78553,13.853725,4.2882738,191.50206,0,39.148643,46.5,0.47938794,5.643856,3.0200663,8.6587515,288.11954,401.34561,5.6825762,0,0,0,209.8759,49.581036,17.047728,308.772,985,32,120,0.30030751,0,0.35859838,0,0.3,0,0,0,0,0,0,0.95890588,1,positive
372,Clc1cc(Cl)ccc1Cn1nc(c2c1cccc2)C(O)=O,Lonidamine,Source Mulliner_Liew,41.23193,0,0,2,2,3,0,15,0,31,2,5,21,16,55.757446,1.7986273,0,0,15,2,0,10,0,2,2,0,0,1.6512237,-2.3189926,-0.6595102,0.65167713,2.3347349,-2.2197833,-0.4432008,0.8572427,2.4716604,-2.0264559,-0.41707999,0.90273124,2.6378286,14.71007,3,0.13043478,16,33,1,23,2,3,0.13043478,16,0,14.982763,12.266234,8.248559,9.6983061,10.058551,6.9440031,4.4189377,6.1910715,0,0,0.86475724,10,0,-0.83308786,-0.40515119,0.062619343,2.4257529,-0.89169043,-0.29329416,0.27016196,2.5596826,-0.47777629,-0.1925562,0.31429777,2.7361407,15.879017,6.6299357,3.3471074,12.781154,5.2745328,2.6390226,3.2102199,4,1,1,0,3.96,-4.9204102,8.2820339,0,1,16,1,3,3,0,3.6259999,-3.6270001,1.5099264,-1.5099264,0.20667545,0.21609393,11.248033,58.28035,0,6.6995511,10.324173,0,14.708499,38.973251,108.18351,0,9.4210396,0,13.566921,7.7675405,0.83391249,0.6372835,0.076420255,0.16608754,0.3627165,0.089667283,232.80574,177.91226,21.334461,46.367134,101.2606,25.032671,0.5,1,3.6259999,-3.6270001,0.22228351,0.19492693,0.72891331,0.66128135,0.11016651,0.27108669,0.33871865,0.16092017,203.49281,184.61182,30.755501,75.680046,94.561058,44.924549,5,0,3,0.22228351,0.19492693,1,4.3559999,0,26.185041,0,25.385227,29.804539,0,7.0012131,128.21939,0,96.73687,8.24613,23.862217,18.439579,25.385227,12.943536,4.7171016,141.94186,7.7454643,78.297287,55.119999,0.48250595,5.523562,3.1271107,8.4978924,279.17288,371.39093,9.4210396,0,0,0,216.97853,14.708499,36.554882,321.16299,911,33,112,0.08013767,0,0.26780051,0,0.2,0,0,0,0,0,0,0.54793817,1,positive
373,O=[N+]([O-])c1cc(N)ccc1,M-nitroaniline,Source Mulliner_Liew_Chen,18.364758,1,1,0,0,0,0,6,0,16,1,1,10,7,28.98045,1.8112781,0,0,6,0,0,6,0,2,2,0,0,2.3725212,-2.1949112,-0.57484269,0.64967978,2.221875,-2.3255274,-0.47700053,0.74556679,2.353308,-1.8926125,-0.44514549,0.78958863,2.4984198,7.155242,1,0.1,6,16,1,10,2,1,0.1,9,0,7.5604777,5.1504617,3.309401,3.9831276,4.6983771,2.6987975,1.8213673,2.6329932,0,0,0.82491189,5,0,-0.80999243,-0.41832906,0.075074352,2.0199699,-1.3342826,-0.23859893,0.15445146,2.1506884,-0.49127209,-0.19829884,0.17773741,2.2852345,8.1000004,3.4082839,2.2857144,5.1775813,2.0540581,1.3116715,1.0635052,4,2,1,0,1.206,-1.89599,3.5626523,1,1,6,1,1,1,0,2.54,-2.54,0.9163149,-0.9163149,0.29750299,0.32966664,31.209358,21.089579,17.238026,0,0,6.6995511,0,12.254904,12.254904,0,0,0,33.931049,6.6511192,0.66544807,0.46057221,0.28714782,0.33455193,0.53942776,0.04740411,94.046768,65.091972,40.582169,47.281719,76.236511,6.6995511,0.40000001,0.66666669,2.54,-2.54,0.35708663,0.35433072,0.5623796,0.63399661,0.28714782,0.43762037,0.36600339,0.15047257,79.480263,89.601784,40.582169,61.848228,51.726707,21.26606,3,1,1,0.35708663,0.35433072,1,1.177,32.897186,7.0856161,0,50.935009,0,0,0,70.572739,0,5.513495,3.75088,7.0856161,0,50.935009,0,5.513495,103.46992,0,0,71.839996,0.72192812,4.321928,2.2245147,6.3255587,141.32849,167.44333,0,0,0,17.742489,80.661118,33.931049,17.742489,138.12599,117,11,46,0.15776445,0,0.01082606,0,0,0,0,0,0,0,0,0.16859052,1,positive
374,Clc1ccc(cc1)[C@]1(O)N2C(=NCC2)c2c1cccc2,Mazindol,Source Mulliner_Liew,42.010307,1,1,0,0,2,0,12,0,33,1,3,20,15,52.359291,1.5866451,0,0,16,1,0,13,0,2,1,0,0,1.6397845,-2.5028529,-0.64423704,0.69910645,2.6261303,-2.5690844,-0.55263132,0.82758665,2.6198719,-2.236243,-0.47605851,0.87878019,2.9113634,17.93169,1,0.043478262,12,36,1,23,3,1,0.043478262,23,0,13.742276,11.50855,9.0330153,10.457819,9.709362,6.992547,4.8987174,6.6935067,1,0,0.77884293,9,0,-0.83121538,-0.39884657,0.08482983,2.645453,-0.95243347,-0.29687288,0.17299591,2.7147048,-0.51294243,-0.21154135,0.25503787,2.9367173,13.648394,5.0253062,1.9608401,10.576992,3.8380983,1.4816843,2.0297768,3,1,1,0,3.8099999,-4.1466398,7.8775678,0,1,20,1,4,1,0,3.8280001,-3.829,1.4458253,-1.4458253,0.14726594,0.25048256,24.33769,64.376953,11.190562,0,10.324173,0,0,24.509808,103.11137,0,0,0,5.6825762,7.7675405,0.90539503,0.56136459,0.053522006,0.094604954,0.43863544,0.041082948,227.52638,141.07129,13.450116,23.774288,110.22939,10.324173,0.44444445,0.80000001,3.8280001,-3.829,0.24451411,0.20579785,0.75587213,0.5789414,0.053522006,0.24412788,0.42105857,0.19060588,189.95117,145.48837,13.450116,61.349503,105.8123,47.899384,5,0,4,0.24451411,0.20579785,1,2.9207001,25.385227,5.4522343,0,36.879158,9.5567245,16.78553,3.5006065,141.14548,0,39.148643,7.9119802,0,45.295071,0,13.057331,0,141.14548,39.207077,39.148643,35.830002,0.51481563,5.523562,2.8458562,8.3818073,251.30067,365.60132,5.6825762,0,0,0,207.79428,11.190562,19.249496,284.746,702,37,116,0.24607272,0,0.12602881,0,0,0,0,0,0,0,0,0.37210155,0,negative
375,ClCCC(N)CCCl,Mechlorethamine,Source Liew,21.594723,1,0,0,1,1,0,0,0,19,1,2,8,7,29.047234,1.5288018,0,0,5,2,0,11,0,1,0,0,0,2.9196126,-2.6422405,-0.068943441,0.11847281,2.6035511,-2.7594407,0.123,0.47888985,2.6037493,-2.3849831,0.096270002,0.42012984,2.8591509,12.205277,4,0.5714286,0,18,0,7,6,4,0.5714286,18,0,6.4057775,6.2509146,3.4057775,3.4057775,3.8080604,3.7533975,1.8164966,1.8164966,0,0,0.85451519,6,0,-0.83789957,-0.22705442,-0.041527193,2.1735227,-1.3635266,-0.037,0.23332626,2.2129452,-0.51959795,-0.063730001,0.22847731,2.4116426,8,5.1428571,5,11.38451,7.7135653,7.8449926,10.976896,1,2,1,0,1.487,-1.216,3.8111959,1,1,0,1,0,4,0,1.5700001,-1.5700001,0.62636322,-0.62636322,0.18914394,0.52233237,63.559475,0,17.238026,0,0,0,0,17.402626,0,59.163895,0,0,0,6.6511192,0.95944816,0.5073778,0.040551864,0.040551864,0.4926222,0,157.36401,83.217636,6.6511192,6.6511192,80.797501,0,0.5,1,1.5700001,-1.5700001,0.22929937,0.63057327,0.34015822,0.40127403,0.40127403,0.65984178,0.59872597,0.25856775,55.7911,65.81501,65.81501,108.22404,98.200127,42.409027,3,1,0,0.22929937,0.63057327,1,1.5714999,32.897186,0,3.9819686,38.366875,0,0,0,0,37.736813,78.297287,3.8649399,0,0,0,3.9819686,32.897186,37.736813,38.366875,78.297287,26.02,0.75787848,3.8073549,2.3636982,5.61204,164.01514,182.62518,0,0,0,0,133.71983,0,17.742489,156.056,75,6,28,0.11376885,0,0.0041093645,0,0,0,0,0,0,0,0,0.11787821,0,negative
376,O=C1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@](O)(C(=O)C)[C@]4(CC3)C)C[C@@H](C2=C1)C)C,Medroxyprogesterone,Source Mulliner_Liew,62.463375,0,0,2,2,3,0,0,0,57,1,4,25,20,69.61235,1.2212692,0,0,22,0,0,32,0,0,3,0,0,1.6723396,-2.9514682,-0.38607234,0.35152856,2.9733269,-2.8800004,-0.35218909,0.38248175,3.0364192,-2.6960685,-0.21649095,0.52311879,3.2227309,36.898624,1,0.035714287,0,60,3,28,5,1,0.035714287,57,0,18.198307,16.100208,14.836499,15.198306,11.6325,10.116454,9.4845991,9.9777994,7,0,0.68798304,11,0,-0.79462004,-0.35615787,-0.056374837,3.3764133,-0.9233042,-0.30366144,-0.0068758852,3.448869,-0.53905302,-0.19560811,0.080036797,3.6021705,18.367348,5.7473969,2.3043046,16.487238,5.1347923,2.0514295,3.3863416,3,1,1,0,3.2190001,-5.3179998,9.7512827,0,1,20,1,4,1,0,2.2320001,-2.2320001,1.5731639,-1.5731639,0.13397294,0.24188201,136.66289,4.2653861,0,16.917038,10.324173,0,0,83.210464,58.451572,0,0,0,27.133842,7.7675405,0.86880988,0.51217455,0.1012418,0.13119014,0.48782545,0.029948324,299.50735,176.56342,34.901382,45.225555,168.16949,10.324173,0.45454547,0.83333331,2.2320001,-2.2320001,0.22177419,0.30465949,0.81333047,0.14319731,0.10764833,0.18666954,0.8568027,0.079021208,280.38177,49.364826,37.109921,64.351135,295.36807,27.241211,6,1,4,0.22177419,0.30465949,0,4.0844002,25.385227,11.375222,47.724434,0,17.643185,3.185575,0,17.643185,132.07884,133.30406,9.6887798,47.724434,25.385227,17.643185,3.185575,0,149.72202,11.375222,133.30406,54.369999,0.43513325,5.8073549,3.1075201,9.0205154,344.73291,500.73181,27.133842,0,0,0,255.14445,16.917038,40.700764,344.495,1276,57,150,0.67567062,1,0.12455206,0,0.4,0,1,0,0,0,1,2.2002227,1,positive
377,FC(F)(F)c1c2nc(cc(c2ccc1)[C@H](O)[C@@H]1NCCCC1)C(F)(F)F,Mefloquine,Source Mulliner_Liew_Chen,46.93269,0,0,2,3,3,0,10,0,42,2,5,26,23,75.48069,1.7971592,0,0,17,0,6,16,0,2,1,0,0,1.8653611,-2.7712286,-0.54383606,0.59529847,2.7141435,-2.8236687,-0.49318036,0.63007385,2.7535837,-2.5092595,-0.40463272,0.73556924,2.9706309,26.689312,2,0.071428575,11,44,0,28,4,4,0.14285715,33,0,19.11252,13.454742,9.7925291,10.698306,12.087354,8.0831585,5.601624,6.7852583,2,0,0.90720701,10,0,-0.83995342,-0.37100625,0.068368457,2.7526965,-1.15329,-0.2957752,0.26019999,2.8402591,-0.52296752,-0.20389581,0.17444171,3.0002794,20.727041,7.7879934,4.54321,16.841908,6.2724204,3.6359725,4.0630589,3,2,1,1,4.2745199,-4.5315499,8.3410892,0,1,17,1,3,4,1,5.1279998,-5.1279998,2.2509844,-2.2509844,0.19291113,0.17130725,43.742973,35.13995,15.318564,0,10.324173,0,18.091003,57.313297,33.211121,0,71.451813,5.6825762,0,7.9044313,0.85913813,0.58878297,0.045566477,0.14086188,0.41121706,0.095295414,256.17773,175.56325,13.587008,42.002186,122.61666,28.415176,0.5,1,5.1279998,-5.1279998,0.22698908,0.17550702,0.49689507,0.46440259,0.285193,0.50310493,0.53559744,0.21791191,148.16412,138.47551,85.038818,150.01578,159.70439,64.976952,5,0,3,0.22698908,0.17550702,1,5.1664,43.395977,16.78553,3.9819686,18.439579,9.1278973,0,15.519032,75.289841,63.073864,89.760681,8.2693501,0,131.93144,33.529781,19.578516,4.7171016,127.17796,18.439579,0,45.150002,0.41210872,5.8073549,3.1172276,9.1598768,298.1799,417.01175,5.6825762,0,0,0,255.68459,0,24.932074,378.31598,1491,45,142,0.39203703,0,0.6029923,1,0.2,0,0,0,0,0,1,1.1950294,1,positive
378,s1c(cnc1N/C(/O)=C/1\N(S(=O)(=O)c2c(cccc2)C\1=O)C)C,Meloxicam,Source Liew,45.61631,0,0,2,3,5,0,11,0,36,3,8,23,12,69.953728,1.9431591,0,0,14,0,0,13,0,3,4,0,2,1.7472548,-2.4905434,-0.54745847,0.6058436,2.5302005,-2.5841265,-0.47416627,0.67665017,2.4693694,-2.1685851,-0.38771886,0.75125223,2.8654315,27.885691,2,0.079999998,11,38,2,25,2,2,0.079999998,25,0,16.775656,13.902627,8.3867512,9.5769854,10.819405,8.8312225,3.3660254,4.6354284,0,0,0.88053071,11,0,-0.78553522,-0.42704508,0.061114836,2.5271609,-0.9185586,-0.39334366,0.14184435,2.5456493,-0.48349333,-0.18790251,0.18943319,2.821249,17.811199,6.7188368,3.2544379,15.004916,5.6135039,2.7020061,3.6621807,7,2,1,0,1.257,-3.4291601,8.7808352,0,1,17,1,3,2,0,5.059,-5.0599999,2.0363283,-2.0363283,0.14403908,0.17180672,64.698746,41.193104,23.777084,19.760618,18.782692,4.1846013,0,54.241272,28.694408,0,0,32.153416,19.249496,7.7675405,0.73883319,0.45184353,0.18813956,0.26116684,0.5481565,0.073027268,232.36523,142.10612,59.170452,82.137741,172.39685,22.967293,0.45454547,0.83333331,5.059,-5.0599999,0.2860249,0.1353755,0.55554432,0.43344545,0.18813956,0.44445565,0.56655455,0.2563161,174.72035,136.31989,59.170452,139.78262,178.18309,80.612175,6,0,3,0.2860249,0.1353755,1,2.1075201,0,90.174141,6.6407428,25.385227,28.406193,42.019268,0,87.787094,0,65.104446,8.58498,72.033905,18.30409,26.935961,12.115324,18.511497,87.787094,5.6876111,104.14163,99.599998,0.45137304,5.643856,3.160224,8.7701368,314.50299,399.08545,37.6991,0,0,5.6825762,183.8793,44.680283,70.515518,351.40698,1115,41,126,0.022289604,0,0.21142979,0,0,0,0,0,0,0,0,0.23371939,1,positive
379,O(Cc1ccccc1)C(=O)NC[C@@H]1C[C@H]2[C@H](N(C1)C)Cc1c3c2cccc3n(c1)C,Metergoline,Source Mulliner_Liew,68.240997,0,0,2,3,2,0,15,0,59,1,3,30,24,83.343201,1.4125966,0,0,25,0,0,29,0,3,2,0,0,1.1416521,-2.8434432,-0.54567641,0.59403443,2.7892778,-2.8859055,-0.47135779,0.69381171,2.8027186,-2.5748212,-0.41203725,0.74555582,3.0561759,39.197002,4,0.11764706,16,63,1,34,4,6,0.17647059,46,0,20.664562,17.674662,15.463737,17.095648,14.597357,10.814869,7.5637321,9.5656462,3,0,0.69842422,16,0,-0.87347043,-0.38362458,0.062474694,3.0089648,-1.1611353,-0.26659399,0.1410491,3.0684328,-0.52377224,-0.2062628,0.16374902,3.2746124,21.82526,9.469388,4.5778546,16.780617,7.2102537,3.4617724,4.0330834,5,1,1,0,4.3870001,-4.0043702,11.872209,0,1,25,0,5,4,2,4.6630001,-4.6630001,2.1124923,-2.1124923,0.17088908,0.16539808,150.93486,61.870541,0,8.6190128,0,0,19.199511,59.521839,85.784325,0,0,13.566921,2.503756,0.13689101,0.91195285,0.40163791,0.040303532,0.088047162,0.59836209,0.047743626,366.73059,161.51373,16.207567,35.407078,240.62393,19.199511,0.5,1,4.6630001,-4.6630001,0.16727428,0.17370792,0.62268817,0.35887682,0.081945777,0.3773118,0.64112318,0.29536602,250.40637,144.31789,32.953484,151.73129,257.81979,118.7778,8,0,5,0.16727428,0.17370792,1,4.6902699,18.01075,12.340043,14.981856,36.879158,13.967521,51.765594,4.4107962,163.07693,18.868406,77.685661,11.90047,34.862103,5.0234065,22.421547,17.94949,4.7171016,217.0229,44.195793,65.794373,46.5,0.38632196,6.0874629,3.7565174,9.486517,402.13766,577.7663,13.566921,0,0,5.6825762,335.49121,21.703266,19.249496,403.526,2692,51,166,0.1312148,0,0.9637996,1,0.9,1,0,0,1,0,2,2.9950144,1,positive
380,N(=C(\N)/N)/C(N(C)C)=N,Metformin,Source Mulliner_Liew,19.874723,1,1,0,0,2,0,0,0,20,3,5,9,2,28.775173,1.4387587,0,0,4,0,0,11,0,5,0,0,0,3.4381251,-2.4586136,-0.21014707,0.27413762,2.3370888,-2.6597159,-0.18859479,0.22424632,2.2394164,-2.1553864,-0.00019008883,0.38455898,2.6337857,14.005277,2,0.25,0,19,2,8,4,2,0.25,17,0,7.4391575,5.5491276,3,3.1547005,4.036581,2.3925979,0,0,0,0,0.73329335,5,0,-0.8590278,-0.33037782,-0.0012886366,1.9664787,-1.3840367,-0.31040832,0.054200001,1.8775862,-0.49898258,-0.10942523,0.071113959,2.2471359,9,3.9200001,4.5,5.8524199,2.3902857,2.5742869,1.5543283,5,5,1,0,-0.43799999,-0.23438001,3.3034995,0,1,2,1,0,2,0,3.9990001,-3.9990001,1.5326287,-1.5326287,0.14466639,0.24126247,72.069695,0,0,58.776638,15.681574,0,0,0,0,0,5.6825762,0,12.196804,13.302238,0.76827008,0.17546397,0.1434872,0.23172994,0.82453603,0.088242732,136.52892,31.18162,25.499043,41.180618,146.52791,15.681574,0.40000001,0.66666669,3.9990001,-3.9990001,0.17779444,0.21255314,0.14401206,0.17546397,0.17546397,0.85598791,0.82453603,0.68052399,25.592316,31.18162,31.18162,152.11722,146.52791,120.93559,3,0,0,0.17779444,0.21255314,1,-1.24383,65.794373,6.9224992,0,0,0,82.579903,0,31.671967,0,0,3.7223499,0,19.909843,31.671967,0,65.794373,0,3.7981856,65.794373,91.489998,0.71696228,4,2.2607846,5.9966536,177.70953,176.14641,5.6825762,0,0,35.484978,67.79892,31.363148,58.910046,129.16699,96,8,36,0.2899546,0,0.0019053085,0,0,0,0,0,0,0,0,0.29185992,1,positive
381,O=C(C(C[C@H](N(C)C)C)(c1ccccc1)c1ccccc1)CC,Methadone,Source Mulliner_Liew,56.86541,0,0,2,3,2,0,12,0,50,0,2,23,20,61.572182,1.2314436,0,0,21,0,0,27,0,1,1,0,0,2.3415511,-2.7108653,-0.5549053,0.58401495,2.6789033,-2.7483943,-0.46273762,0.67592645,2.679143,-2.4413927,-0.39578512,0.72757006,2.942606,32.45459,7,0.29166666,12,51,1,24,9,7,0.29166666,38,0,16.872032,14.620528,13.765066,15.294683,11.018909,8.3279295,6.9711795,8.9535255,1,0,0.64097059,8,0,-0.86223054,-0.37453285,0.05910765,2.8767941,-0.95352,-0.26386139,0.13509294,2.9407356,-0.52539635,-0.20270373,0.16536191,3.1405003,19.326389,8.909091,4.3456788,14.886803,6.7750959,3.2727211,4.3851962,2,0,1,0,5.2410002,-3.9042799,9.7805386,0,1,12,1,2,7,0,3.1670001,-3.168,1.410396,-1.410396,0.10480943,0.21669297,84.358833,42.653858,8.458519,0,0,0,0,78.343445,141.29672,0,0,0,13.566921,0,0.96320122,0.63254899,0.036798805,0.036798805,0.36745101,0,355.11139,233.20709,13.566921,13.566921,135.47122,0,0.5,1,3.1670001,-3.168,0.14145879,0.25568181,0.80566043,0.38118067,0.036798805,0.19433956,0.61881936,0.15754075,297.02951,140.53304,13.566921,71.648781,228.14526,58.08186,4,1,2,0.14145879,0.25568181,1,4.2919998,0,8.8119249,27.844185,0,6.37115,65.794373,0,176.43184,37.736813,66.652031,9.6728001,23.862217,3.1243138,0,10.353119,0,214.16866,5.6876111,132.44641,20.309999,0.43892586,5.5849624,2.8367078,8.8270121,368.67831,482.78815,13.566921,0,0,0,327.43439,8.458519,13.566921,309.453,1044,39,114,0.14170061,0,0.042672589,0,0.1,0,0,0,0,0,0,0.28437319,1,positive
382,S1c2c(N(c3c1cccc3)C[C@H]1CCN(C1)C)cccc2,Methdilazine,Source Mulliner_Liew,50.11586,0,0,1,1,1,0,12,0,41,0,1,21,19,56.162418,1.3698151,0,0,18,0,0,20,0,2,0,0,1,1.5091345,-2.6260965,-0.56326658,0.60532016,2.7362747,-2.6725185,-0.48189175,0.69575715,2.720089,-2.3592708,-0.43115166,0.73146415,3.004611,28.104139,2,0.083333336,12,44,0,24,3,2,0.083333336,32,0,14.23384,13.143751,11.02458,12.372033,10.309663,8.4473009,5.3794456,7.0244045,1,0,0.70443714,9,0,-0.86567348,-0.37895504,0.061571714,2.7326655,-0.9603377,-0.25396755,0.14303468,2.8421748,-0.52849501,-0.18579979,0.16148296,3.0228159,14.583333,6.2456746,2.933454,12.092406,5.127212,2.389652,2.9523969,2,0,1,0,3.9300001,-4.0650301,8.925436,0,1,21,1,4,3,0,2.783,-2.7820001,1.1149386,-1.1149386,0.056833386,0.27357104,99.337585,34.123089,0,0,0,0,0,94.151939,68.780235,0,0,0,0,0,1,0.54971695,0,0,0.45028305,0,296.39285,162.93217,0,0,133.46068,0,0.44444445,0.80000001,2.783,-2.7820001,0.13259073,0.29115745,0.72139585,0.39744496,0.066670358,0.27860415,0.60255504,0.21193381,213.81657,117.79985,19.760618,82.576279,178.593,62.815662,5,0,4,0.13259073,0.29115745,0.66666669,4.2410002,3.1243138,3.1243138,0,55.318733,4.4107962,35.998657,0,141.14548,18.868406,37.733036,8.9617996,0,3.1243138,10.636578,0,5.513495,160.01389,55.318733,65.11673,6.48,0.49641782,5.5849624,2.9739356,8.5188513,296.39285,420.8154,0,0,0,0,280.81189,0,0,296.43799,859,33,116,0.12025639,0,0.23485051,0,0,0,0,0,0,0,0,0.35510689,1,positive
383,O=C1C=C(C)[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)C)C)C,Methenolone,Source Mulliner_Liew,62.463375,0,0,2,2,2,0,0,0,57,0,2,25,20,69.61235,1.2212692,0,0,22,0,0,32,0,0,3,0,0,1.5952679,-2.9636154,-0.39774171,0.35928431,2.968199,-2.8866794,-0.30285439,0.39134195,3.043196,-2.7090831,-0.22330968,0.53559947,3.2206774,38.814625,1,0.035714287,0,60,3,28,2,2,0.071428575,57,0,17.982763,16.138594,14.913849,15.275657,11.763728,10.153389,9.3053141,9.792531,7,0,0.68505639,12,0,-0.79705554,-0.37043104,-0.056408267,3.3506339,-0.85154718,-0.27785206,-0.0014137558,3.4332347,-0.54024482,-0.17641264,0.085957967,3.5762753,18.367348,6.2696295,2.6666667,16.487238,5.6013608,2.3740258,3.6940389,3,0,1,0,4.0159998,-5.5973601,9.8093519,0,1,20,1,4,1,1,1.982,-1.982,1.4948754,-1.4948754,0.17346764,0.20839812,155.41057,13.4357,0,8.458519,0,14.708499,0,83.210464,39.703896,0,0,0,27.133842,2.503756,0.87129843,0.44273749,0.086014472,0.1287016,0.55726248,0.042687126,300.21915,152.55196,29.637598,44.346096,192.01329,14.708499,0.5,1,1.982,-1.982,0.33249244,0.2875883,0.82610524,0.12799039,0.092424117,0.17389475,0.87200963,0.081470631,284.64716,44.10104,31.846138,59.918083,300.4642,28.071947,6,1,4,0.33249244,0.2875883,0.12,4.6960001,0,13.433075,65.19297,0,17.643185,3.185575,0,17.643185,132.07884,133.30406,9.6810999,58.724319,0,17.643185,9.6542244,0,149.72202,13.433075,133.30406,43.369999,0.43513325,5.8073549,3.2201436,9.0039148,344.56525,502.871,27.133842,0,0,0,263.60297,25.670774,27.133842,344.495,1342,52,146,0.064381585,0,0.1646298,0,0.4,0,1,0,0,0,0,1.6290114,1,positive
384,S(\C(=N\OC(=O)NC)\C)C,Methomyl,Source Mulliner_Liew,22.17193,1,1,0,0,2,0,0,0,20,1,3,10,4,37.609642,1.8804821,0,0,5,0,0,10,0,2,2,0,1,3.2053707,-2.298945,-0.28422046,0.20128118,2.2695432,-2.533196,-0.0359159,0.46825656,2.3481863,-2.0169375,-0.036519315,0.40434536,2.625819,16.746071,0,0,0,19,2,9,5,4,0.44444445,17,0,7.9831276,6.9884548,4,4.1547008,4.7019072,3.9015465,0.5,0.57735026,0,0,0.83239943,7,0,-0.81898171,-0.35050449,-0.11493523,1.8853995,-1.1605655,-0.16950847,0.14861576,1.933022,-0.48516664,-0.054299999,0.11624514,2.1912,10,5.7600002,5.5308642,9.1549568,5.2164283,4.9646544,4.7756176,4,1,1,0,1.131,-1.34164,4.1198249,0,1,1,1,0,2,0,2.2709999,-2.2709999,0.98369223,-0.98369223,0.39031893,0.33900762,61.627163,8.6756124,0,8.6190128,0,0,19.199511,39.471416,0,30.64588,5.9023595,13.566921,0,0.13689101,0.82483768,0.47764689,0.072952852,0.1751623,0.52235311,0.10220945,154.94145,89.723465,13.703812,32.903324,98.1213,19.199511,0.42857143,0.75,2.2709999,-2.2709999,0.34346104,0.3214443,0.33558834,0.26751903,0.23609756,0.66441166,0.73248094,0.42831412,63.038509,50.252052,44.349693,124.80626,137.59271,80.456566,4,0,0,0.34346104,0.3214443,1,1.0388,18.01075,8.4385433,11.218763,0,0,83.98822,0,0,0,89.407776,4.2165699,35.080978,19.399862,18.01075,0,0,0,8.4385433,130.13391,50.689999,0.68007702,4.1699252,2.6185758,6.2803855,187.84477,194.87399,24.452183,0,0,5.6825762,114.45304,33.777481,30.134758,162.213,141,9,38,0.32550824,0,0.0060191238,0,0,0,0,0,0,0,0,0.33152735,1,positive
385,O1c2c(C=CC1=O)cc1c(occ1)c2OC,Methoxsalen,Source Mulliner_Liew_Chen,29.662344,1,1,0,0,2,0,9,0,24,0,2,16,9,35.01955,1.4591479,0,0,12,0,0,8,0,0,4,0,0,1.8125348,-2.2640257,-0.58297443,0.66205931,2.3069074,-2.2546589,-0.49255499,0.75709707,2.4881234,-1.9745486,-0.39910007,0.87233293,2.6161528,15.451656,1,0.055555556,10,26,2,18,2,1,0.055555556,14,0,11.120955,8.5197449,6.8867512,7.9996357,7.7920251,4.7746134,3.1100423,4.3745747,0,0,0.80365056,7,0,-0.83368683,-0.45043853,0.088986933,2.3244441,-0.91159433,-0.32674012,0.16242869,2.4984424,-0.48317924,-0.20852642,0.23819247,2.624902,11.111111,4.3491125,1.8612126,7.9804444,3.0479052,1.2803974,1.5202274,4,0,1,0,2.434,-4.2667098,5.676712,0,1,15,1,3,1,0,2.0680001,-2.069,1.4364365,-1.4364365,0.2030412,0.32040203,41.66964,48.362587,21.182425,8.458519,0,14.708499,0,36.764713,0,0,0,0,16.070677,5.0075121,0.81382877,0.30091316,0.10965398,0.18617125,0.69908684,0.076517269,156.43788,57.842899,21.07819,35.78669,134.38167,14.708499,0.42857143,0.75,2.0680001,-2.069,0.34139264,0.27549541,0.68378472,0.46093321,0.10965398,0.31621528,0.53906679,0.2065613,131.44023,88.602692,21.07819,60.784348,103.62188,39.706158,4,0,3,0.34139264,0.27549541,1,2.3736,21.999775,7.7454643,23.862217,0,3.185575,44.891212,0,80.245155,17.643185,10.486856,5.7435002,33.369564,21.999775,0,13.672431,7.4091749,72.835983,25.388649,35.383869,48.669998,0.58587331,5.1699252,2.5818048,7.7347631,192.22456,269.01245,16.070677,0,0,0,120.22652,50.233006,16.070677,216.192,387,26,88,0.38232499,0,0.055854063,0,0,0,0,0,0,0,0,0.43817905,1,positive
386,ClC(Cl)(Cl)C(c1ccc(OC)cc1)c1ccc(OC)cc1,Methoxychlor,Source Mulliner_Liew,46.305897,0,0,2,3,2,0,12,0,36,0,2,21,18,56.759052,1.5766404,0,0,16,3,0,15,0,0,2,0,0,1.9998186,-2.436044,-0.59259987,0.53636986,2.4973505,-2.3519924,-0.52364659,0.72830492,2.6013756,-2.1547277,-0.38719115,0.73415899,2.777565,21.490105,4,0.18181819,12,37,0,22,3,5,0.22727273,25,0,15.457819,13.91433,9.6961527,11.043606,9.9520378,7.4343448,4.50876,6.2213283,0,0,0.84151441,12,0,-0.78982627,-0.39532977,-0.01112397,2.4827125,-0.88714212,-0.2787163,0.21565847,2.6541698,-0.48393351,-0.20303036,0.24519545,2.7842381,17.355371,7.5130072,4.4875345,16.867216,7.2908545,4.349895,5.8560195,2,0,1,1,5.2310801,-5.5708899,8.8639431,1,1,12,1,2,4,1,3.0810001,-3.0840001,1.3617876,-1.3617876,0.1477804,0.25548196,54.2607,76.632446,0,0,0,0,0,53.436695,137.76546,0,0,0,0,5.0075121,0.98469132,0.59984094,0.01530868,0.01530868,0.40015903,0,322.09531,196.20967,5.0075121,5.0075121,130.89314,0,0.5,1,3.0810001,-3.0840001,0.28237584,0.11770428,0.56053978,0.59984094,0.2866174,0.43946022,0.40015903,0.15284282,183.35414,196.20967,93.753349,143.74867,130.89314,49.995316,6,1,2,0.28237584,0.11770428,1,5.2059002,21.999775,0,0,0,6.37115,70.767738,4.4107962,141.14548,0,127.93279,8.8121004,0,21.999775,0,21.268803,0,141.14548,0,188.21367,18.459999,0.46827638,5.4594316,3.1968229,8.4938974,327.10281,410.75113,5.0075121,0,0,0,310.0733,0,5.0075121,345.65298,932,32,106,0.32077095,0,0.019494539,0,0.6,1,0,0,0,0,1,0.94026548,1,positive
387,ClC,Methyl chloride,Source Liew,5.9403791,1,1,0,0,0,0,0,0,5,0,0,2,2,6.854753,1.3709506,0,0,1,1,0,3,0,0,0,0,0,1,-1.9972807,-0.044770628,0.039352879,2.0054073,-1.9935838,0.123,0.39843994,2.0664239,-1.7595402,0.1057,0.34413302,2.2624907,3.699621,0,0,0,4,0,1,2,0,0,4,0,2,2.1338935,1,1,1,1.1338934,0,0,0,0,0.93011957,1,0,-0.67942935,-0.20336005,-0.12064712,1.1654401,-0.75109732,-0.037,0.22403681,1.3255421,-0.44646752,-0.054299999,0.18447548,1.4289043,2,0,-0,5.205472,0,-0,0,0,0,1,0,0.84399998,-0.35582,1.194077,1,1,0,1,0,0,0,0.28999999,-0.28999999,0.12906796,-0.12906796,0.30490047,1,33.855042,0,0,0,0,0,0,0,0,29.581947,0,0,0,0,1,0.46632016,0,0,0.53367984,0,63.436989,29.581947,0,0,33.855042,0,0,0,0.28999999,-0.28999999,1,1,0.20171446,0.46632016,0.46632016,0.79828554,0.53367984,0.33196539,12.796158,29.581947,29.581947,50.640831,33.855042,21.058884,1,1,0,1,1,1,0.85500002,0,0,0,0,0,33.641045,0,0,0,39.148643,1.1777,0,0,0,0,0,0,0,72.789688,0,1,1,-0,1,63.436989,54.281193,0,0,0,0,61.301601,0,0,50.487999,1,0,2,0.44483367,0,0.00063081679,0,0,0,0,0,1,0,0,1.4454645,1,positive
388,N(C)c1ccccc1,Methylaniline,Source Mulliner_Liew,19.421137,1,1,0,0,0,0,6,0,17,1,1,8,7,21.306059,1.2532976,0,0,7,0,0,9,0,1,0,0,0,2.1889248,-2.3516564,-0.59985626,0.65849829,2.2304821,-2.3907413,-0.49475369,0.7607137,2.3509898,-2.0179257,-0.461409,0.80398273,2.5688105,10.498863,1,0.125,6,17,0,8,3,1,0.125,11,0,5.8199911,4.8867512,4.3867512,5.112884,3.9318516,2.6606836,1.9106836,2.8164966,0,0,0.63186723,5,0,-0.83128715,-0.36740777,0.073594578,1.9897397,-0.98131907,-0.24626213,0.15666202,2.149087,-0.47156426,-0.2034398,0.1808771,2.3023844,6.125,3.1111112,1.8,4.0319943,1.9048164,1.0328512,0.96002603,1,1,1,0,1.553,-1.18134,3.5219548,1,1,6,1,1,1,0,1.619,-1.619,0.57226175,-0.57226175,0.22254516,0.50878841,19.495708,21.326929,8.6190128,0,0,0,0,47.748497,36.764713,0,0,0,0.13689101,0,0.99897915,0.63128489,0.0010208756,0.0010208756,0.36871508,0,133.95486,84.650101,0.13689101,0.13689101,49.44165,0,0.40000001,0.66666669,1.619,-1.619,0.2470661,0.53675109,0.76139778,0.45798051,0.0010208756,0.23860225,0.54201949,0.23758137,102.09716,61.411411,0.13689101,31.994593,72.680344,31.857702,3,0,1,0.2470661,0.53675109,1,1.7283,0,18.01075,0,0,0,32.897186,0,88.215919,0,2.7567475,3.59887,0,0,0,0,20.767498,88.215919,0,32.897186,12.03,0.8112781,4,2.0596514,5.6422834,134.09175,169.58624,0,0,0,5.6825762,119.64149,0,5.6825762,107.156,64,7,34,0.16469803,0,0.0032150073,0,0,0,0,0,0,0,0,0.16791303,1,positive
389,S(C)C1=NN=C(C(C)(C)C)C(=O)N1N,Metribuzin,Source Liew,31.517101,0,0,1,1,4,0,0,0,28,1,5,14,6,49.302967,1.7608203,0,0,8,0,0,14,0,4,1,0,1,2.7109814,-2.6136487,-0.14455411,0.1434827,2.6165032,-2.6821728,0.017155087,0.2142,2.6700172,-2.3667445,0.096270002,0.2283503,2.8773592,19.862898,0,0,0,28,3,14,4,2,0.14285715,25,0,10.930721,9.5519838,6,6.2320509,6.3752275,5.3938675,2,2.1220086,0,0,0.79707545,7,0,-0.83002782,-0.34238419,-0.12551962,2.387507,-1.3751384,-0.19883046,-0.018253475,2.3956361,-0.52304286,-0.063730001,0.025437402,2.659508,12.071428,4.2448978,2.5344,10.586739,3.6823494,2.180202,2.7845764,5,2,1,0,1.765,-2.57251,5.5726118,1,1,6,1,1,2,0,2.681,-2.681,1.2492962,-1.2492962,0.23300633,0.2114765,51.184631,0,23.937576,0,13.166624,12.949531,0,20.72374,76.003647,18.842079,0,10.389583,13.566921,0,0.79202628,0.5795126,0.099501878,0.20797373,0.42048737,0.10847186,190.69168,139.52597,23.956503,50.072659,101.23837,26.116156,0.42857143,0.75,2.681,-2.681,0.24281985,0.27191347,0.44619426,0.25983584,0.25983584,0.55380577,0.74016416,0.29396993,107.42767,62.5592,62.5592,133.33667,178.20514,70.777473,4,1,1,0.24281985,0.27191347,1,0.82340002,32.774666,11.710402,23.862217,0,0,65.017189,0,0,0,132.19759,5.8874402,23.862217,36.327808,0,0,32.774666,0,8.7086105,163.88876,71.050003,0.59167278,4.8073549,2.5518386,7.3325362,240.76434,268.84909,32.409,0,0,0,139.37048,32.815708,53.889954,214.293,284,22,70,0.070545867,0,0.01291133,0,0,0,0,0,0,0,0,0.083457194,1,positive
390,OC1=C2[C@@H](Cc3c1c(O)ccc3N(C)C)C[C@@H]1[C@@](O)(C(=O)\C(=C(/O)\N)\C(=O)[C@H]1N(C)C)C2=O,Minocycline,Source Liew,67.397408,0,0,3,4,8,0,6,0,60,8,16,33,19,97.583176,1.6263863,0,0,23,0,0,27,0,3,7,0,0,1.7499006,-2.7711,-0.54738104,0.53926134,2.8424652,-2.8852403,-0.49077588,0.53101945,2.7775927,-2.5349729,-0.34820929,0.71308392,3.072737,35.69059,2,0.055555556,6,63,5,36,4,2,0.055555556,52,0,24.566031,18.786341,14.300965,15.411331,15.333035,10.504476,6.4383407,7.815515,4,0,0.79043078,12,0,-0.84908682,-0.42219222,0.010996423,3.1063621,-1.3397622,-0.36542723,0.055683017,3.0945156,-0.52345169,-0.19706355,0.15685368,3.3545642,26.074074,9.1414986,3.8049941,20.39813,7.0932708,2.9349134,4.3845296,10,6,1,1,-0.0020000001,-2.2557299,11.599611,0,1,22,0,4,3,3,7.092,-7.092,3.3584039,-3.3584039,0.065031163,0.11107469,87.893578,32.859158,32.396095,8.458519,58.21373,0,0,137.07573,0,0,0,0,47.351883,31.070162,0.68612486,0.49503431,0.18014851,0.31387514,0.50496566,0.13372664,298.68307,215.49777,78.422043,136.63577,219.82108,58.21373,0.5,1,7.092,-7.092,0.069796957,0.12690355,0.40633622,0.24659839,0.18014851,0.59366375,0.75340158,0.41351527,176.88582,107.34893,78.422043,258.43304,327.96991,180.01099,6,0,4,0.069796957,0.12690355,0.45454547,0.02997,86.791954,20.187147,75.568619,50.770454,15.192742,161.6429,0,40.529797,18.868406,8.0001755,11.85716,71.586647,53.894768,62.716358,26.782297,40.897362,73.023178,17.062834,131.58875,164.63,0.3512581,6.1699252,3.3213925,9.8463755,435.31885,578.77679,0,0,0,17.742489,242.3992,38.325089,112.71094,457.483,2672,75,188,0.300053,0,0.3549923,0,0.1,0,0,0,0,0,0,0.75504529,1,positive
391,ON1C(N)=CC(=NC1=N)N1CCCCC1,Minoxidil,Source Liew,32.143894,1,1,0,0,3,0,0,0,30,3,6,15,6,48.464394,1.6154798,0,0,9,0,0,15,0,5,1,0,0,1.9314899,-2.7492504,-0.67186791,0.73167211,2.6704204,-2.7506549,-0.65005547,0.73172146,2.7288864,-2.4768832,-0.49123615,0.87021494,2.9392686,19.698105,1,0.0625,0,31,3,16,2,1,0.0625,28,0,10.836499,8.4790888,5.612884,5.9746914,7.1815405,5.066515,2.5773504,2.8164966,0,0,0.76030594,8,0,-0.86621541,-0.44801724,0.12696417,2.4837465,-1.3397186,-0.34538397,0.12760271,2.4933898,-0.52392697,-0.23703757,0.23930706,2.7444453,11.484375,4.8884296,2.5714285,8.4930286,3.5295343,1.8203455,1.9984292,6,4,1,0,1.082,-1.20625,5.4409461,1,1,13,1,2,3,0,3.885,-3.885,1.6769207,-1.6769207,0.14946738,0.21211661,81.293411,4.2653861,39.619152,8.6190128,10.324173,15.681574,0,26.103939,0,0,5.6825762,0,30.014067,0,0.74720675,0.27887934,0.13544053,0.25279325,0.72112066,0.11735271,165.58348,61.800583,30.014067,56.019814,159.8027,26.005747,0.5,1,3.885,-3.885,0.18301158,0.23166023,0.43532139,0.21638463,0.16108353,0.56467861,0.78361535,0.40359509,96.468651,47.951546,35.696644,125.13464,173.65175,89.437996,4,0,2,0.18301158,0.23166023,1,0.31047001,32.897186,13.089973,25.604103,36.879158,0,19.113449,0,49.315151,56.605217,0,5.7323899,0,25.648489,57.27607,2.3279202,32.897186,74.248398,41.106171,0,88.940002,0.59002918,5,2.7413919,7.5148549,221.60329,275.22211,5.6825762,0,0,17.742489,103.83299,38.062698,58.13308,209.25299,358,22,76,0.060266171,0,0.044858593,0,0,0,0,0,0,0,0,0.10512476,1,positive
392,O1[C@@H](C\C=C\C=C\[C@H](OC(=O)C)[C@@H](C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)CC)[C@](OC(=O)C)(C3)C)[C@H](N(C)C)[C@H]2O)[C@H](OC)[C@H](OC(=O)CC)CC1=O)C)C,Miokamycin,Source Liew,141.27631,0,0,3,5,13,0,0,0,134,1,14,63,37,193.60365,1.4448034,0,0,45,0,0,71,0,1,17,0,0,2.0548847,-2.8112874,-0.45175377,0.43168136,2.8406119,-2.951982,-0.39231598,0.38777611,2.7708578,-2.5902436,-0.29527718,0.5626632,3.0467825,104.5057,14,0.21538462,0,136,8,65,4,18,0.27692309,128,0,47.180706,38.923153,31.496754,32.532288,29.671398,21.890093,14.525823,15.603026,16,0,0.7484839,22,0,-0.85206741,-0.37761641,-0.0081300428,3.4578955,-0.9699316,-0.28802037,-0.018096596,3.4239237,-0.53313768,-0.19646277,0.10072304,3.6609783,57.318817,27.859196,17.479834,51.153633,24.815683,15.549715,20.149403,18,1,0,2,4.1172199,-5.5630999,23.010279,0,1,28,0,2,31,3,10.736,-10.736,6.2762651,-6.2762651,0.042223595,0.061361957,306.30219,121.67963,47.294914,22.309816,10.324173,73.542496,0,138.87071,105.26265,0,0,0,67.834602,46.372021,0.78923738,0.38129663,0.12152314,0.21076263,0.61870337,0.089239493,741.71991,358.34,114.20663,198.07329,581.45325,83.866669,0.5,1,10.736,-10.736,0.061382264,0.075447097,0.58813483,0.17368315,0.14760314,0.41186517,0.82631683,0.26426202,552.7251,163.22624,138.71643,387.06808,776.56696,248.35165,11,1,3,0.061382264,0.075447097,0.66666669,3.9089999,25.385227,41.851635,359.03885,0,8.8215923,101.17825,0,70.572739,132.07884,299.93414,22.43988,253.17218,28.509541,8.8215923,85.721466,0,202.65158,38.727322,421.2576,218.19,0.20801958,7.022368,4.1948528,11.713144,939.79321,1199.8293,93.920303,0,0,0,637.72864,137.53674,107.48723,898.05298,17402,107,312,0.25760069,0,0.85946238,1,0.3,0,4,1,4,1,3,9.4170628,0,negative
393,N(/N=C(/N)\N)=C(\C=N\N=C(\N)/N)/C,Mitoguazone,Source Liew,25.601517,0,0,2,3,4,0,0,0,25,4,8,13,1,37.467213,1.4986886,0,0,5,0,0,12,0,8,0,0,0,3.2794812,-2.2235737,-0.11466081,0.2948575,2.2217307,-2.6453533,-0.2294334,0.2142,2.2184079,-1.9202317,0.086268432,0.47966561,2.5290725,13.118484,3,0.25,0,24,4,12,2,3,0.25,20,0,10.267585,7.1756058,3.0773504,3.4391575,6.0197444,3.2723949,0.78867513,0.98559856,0,0,0.7977407,9,0,-0.83600819,-0.31861523,-0.0012467974,1.9401515,-1.3839948,-0.41531569,0.054200001,1.8885703,-0.46676707,-0.063730001,0.1774082,2.2514815,13,7.4081631,9.9173555,7.9086676,4.2945151,5.5145135,2.612607,8,8,1,1,0.56,-1.01626,4.4800196,0,1,4,1,0,3,1,5.1999998,-5.1999998,2.0228527,-2.0228527,0.10505787,0.18223415,12.796158,27.710854,0,68.952103,31.363148,0,0,18.747677,0,28.263119,9.4210396,0,0,26.604477,0.74105245,0.37093201,0.11884502,0.25894752,0.62906796,0.14010251,165.89095,83.036316,26.604477,57.967625,140.82227,31.363148,0.44444445,0.80000001,5.1999998,-5.1999998,0.10576923,0.16346154,0.15996359,0.28718415,0.28718415,0.84003639,0.71281582,0.55285227,35.809223,64.288635,64.288635,188.04936,159.56995,123.76072,5,1,0,0.10576923,0.16346154,1,-2.1050999,131.58875,6.5549331,17.214357,0,0,66.652031,0,0,0,33.326015,5.3220601,0,66.652031,0,0,131.58875,0,6.5549331,50.540371,153.52,0.5894835,4.5849624,3.049191,7.037127,223.85858,230.91087,37.684158,0,0,70.969955,29.408449,58.362206,108.65411,184.207,314,11,52,0.25704417,0,0.0046776426,0,0,0,0,0,0,0,0,0.26172182,1,positive
394,BrC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CBr,Mitolactol,Source Mulliner_Liew,27.869516,0,0,3,4,4,0,0,0,24,4,8,12,8,41.509773,1.729574,0,2,6,0,0,12,0,0,4,0,0,3.9851644,-2.6363072,-0.51380271,0.6395998,2.6946118,-2.8281035,-0.63668019,0.57045841,2.5164506,-2.4237041,-0.42507264,0.75061822,2.9019532,15.698484,5,0.45454547,0,23,0,11,7,5,0.45454547,23,0,9.7236147,9.4403906,3.7236147,3.7236147,5.5401111,5.6267524,1.8164966,1.8164966,4,0,1.2194977,7,0,-0.79090291,-0.34954596,0.13199568,2.3503726,-0.95913374,-0.50075459,0.066321656,2.2542589,-0.52497232,-0.23331453,0.32205069,2.5707626,12,5.6122451,3.515625,17.673988,8.560915,5.5106502,12.608792,4,4,1,0,-0.48199999,-0.96744001,5.0290661,1,1,0,1,0,5,0,3.1800001,-3.1800001,1.7278328,-1.7278328,0.12154098,0.22474858,34.551506,26.871401,9.8098574,0,41.296692,0,0,0,87.249695,0,0,0,0,31.070162,0.68651909,0.51254153,0.13459066,0.31348091,0.48745847,0.17889024,158.48247,118.31986,31.070162,72.366852,112.52946,41.296692,0.42857143,0.75,3.1800001,-3.1800001,0.12578617,0.21383648,0.14781542,0.51254153,0.51254153,0.85218459,0.48745847,0.33964306,34.123089,118.31986,118.31986,196.72623,112.52946,78.406372,4,1,0,0.12578617,0.21383648,0,-0.7802,101.54091,0,25.874598,37.475868,0,0,0,0,0,91.908188,5.16152,0,101.54091,0,25.874598,0,0,37.475868,91.908188,80.919998,0.61674827,4.4594316,2.5538447,6.8678312,230.84932,252.53511,0,0,0,0,152.7881,0,54.267685,307.966,206,16,50,0.20545448,0,0.0019544067,0,0.2,0,0,0,0,0,0,0.40740889,1,positive
395,S(=O)(C(c1ccccc1)c1ccccc1)CC(=O)N,Modafinil,Source Mulliner_Liew,42.005894,1,0,0,1,2,0,12,0,34,1,3,19,14,53.767017,1.5813829,0,0,15,0,0,15,0,1,2,0,1,2.0242569,-2.443985,-0.64846617,0.60075659,2.5451996,-2.6089988,-0.53807992,0.68790483,2.5650525,-2.1390631,-0.4766407,0.85431087,2.8506219,21.074104,5,0.25,12,35,1,20,4,5,0.25,22,0,13.664926,11.176552,8.5579596,10.087576,9.1815405,7.3182025,4.7522707,6.7079082,0,0,0.75155997,8,0,-0.87101996,-0.38877961,0.079681635,2.5048926,-1.370476,-0.26386139,0.13851997,2.5913453,-0.43851873,-0.21605732,0.19305076,2.8021193,15.39,7.6952662,4.5,11.84732,5.8307915,3.3676791,3.6357503,3,2,1,0,1.325,-3.66555,7.9034677,0,1,12,1,2,5,0,3.6559999,-3.658,1.8632745,-1.8632745,0.14393617,0.3310813,4.4170794,55.45002,0,28.546412,0,12.949531,0,13.136708,122.54904,0,0,0,13.566921,22.659382,0.82005006,0.62908059,0.1325635,0.17994992,0.37091944,0.04738643,224.09926,171.91205,36.226303,49.175835,101.36304,12.949531,0.5,1,3.6559999,-3.658,0.15563457,0.21869874,0.7155897,0.59717268,0.1325635,0.28441027,0.40282732,0.15184678,195.55284,163.19241,36.226303,77.722244,110.08267,41.495941,4,0,2,0.15563457,0.21869874,1,2.1055,32.897186,29.344627,43.411621,17.233564,6.37115,0,0,176.43184,2.7759552,0,7.7041798,47.948059,0,0,9.1471052,32.897186,176.43184,22.492348,19.549404,79.370003,0.5023343,5.321928,2.8855424,8.2364893,273.27509,363.71814,29.575182,0,0,17.742489,184.47118,26.086239,47.317673,273.35599,684,26,92,0.045873705,0,0.019085476,0,0,0,0,0,0,0,0,0.064959183,1,positive
396,O(C(=O)CCCCCCC)C[C@H](O)CO,Monoctanoin,Source Mulliner_Liew,37.237446,1,0,0,1,3,0,0,0,37,2,5,15,10,48.588531,1.3132036,0,0,11,0,0,22,0,0,4,0,0,3.2203095,-2.6762099,-0.46483555,0.60052085,2.6284091,-2.6758599,-0.55960619,0.47168583,2.7811959,-2.4290881,-0.38816231,0.65774226,2.8729575,26.924555,9,0.64285713,0,36,1,14,8,10,0.71428573,35,0,11.518661,9.4451284,7.7342043,7.8115549,7.2019072,5.6485066,4.3771567,4.4318519,1,0,0.70077634,12,0,-0.80142027,-0.40814447,0.11160848,2.4456263,-0.93936217,-0.29217166,-0.0088509694,2.5281816,-0.53247499,-0.21769112,0.15369615,2.652524,15,10.515555,10.285714,14.07675,9.8207693,9.5683317,9.216301,4,2,1,0,1.603,-2.37886,5.9251652,0,1,0,1,0,9,0,2.3599999,-2.3599999,1.6813238,-1.6813238,0.15597118,0.23337999,72.682106,51.229515,4.9049287,0,20.648346,14.708499,0,8.701313,53.552929,0,0,0,13.566921,18.038837,0.74048865,0.36375138,0.12248708,0.25951138,0.63624865,0.1370243,191.07079,93.860001,31.605757,66.962601,164.17339,35.356846,0.5,1,2.3599999,-2.3599999,0.2792373,0.28813559,0.6055932,0.12248708,0.12248708,0.39440677,0.87751293,0.2719197,156.26328,31.605757,31.605757,101.77012,226.42764,70.16436,6,0,0,0.2792373,0.28813559,1,1.2433,50.770454,7.7454643,41.330753,41.852516,0,0,0,0,113.21043,33.326015,5.7427602,34.862103,50.770454,0,6.4686494,0,113.21043,49.59798,33.326015,66.760002,0.54200274,4.8073549,3.3572581,7.4443207,258.03339,311.50168,13.566921,0,0,0,176.83488,17.212255,40.700764,218.293,496,14,58,0.30364957,0,0.047507856,0,0,0,0,0,0,0,0,0.35115743,1,positive
397,O=C(N(C)C)C,N n-dimethylacetamide,Source Mulliner_Liew,14.943137,1,1,0,0,1,0,0,0,15,0,1,6,3,22.074034,1.4716023,0,0,4,0,0,9,0,1,1,0,0,3.077395,-2.477699,-0.056318838,0.045230221,2.3913107,-2.5786057,0.032654181,0.123,2.3117361,-2.1865726,0.094370179,0.1057,2.6683872,12.776863,1,0.2,0,14,1,5,4,1,0.2,13,0,5.1547008,4.3554621,3.5,3.5773504,2.6427345,1.8221581,0.5,0.57735026,0,0,0.66660798,3,0,-0.85812348,-0.22268048,-0.11476978,1.9065245,-0.96266073,-0.14907888,-0.037,1.852384,-0.49873036,-0.075543419,-0.054299999,2.1430712,6,2.2222223,3,4.5392232,1.5679966,1.9703798,1.1862477,2,0,1,0,-0.25999999,0.33552,2.4914672,0,1,0,1,0,0,0,1.23,-1.23,0.62190652,-0.62190652,0.35360909,0.56044161,103.61353,0,0,0,12.949531,0,0,0,0,0,0,0,13.566921,0,0.79623103,0.10425669,0.10425669,0.20376897,0.89574331,0.099512279,103.61353,13.566921,13.566921,26.516451,116.56306,12.949531,0.33333334,0.5,1.23,-1.23,0.46260163,0.53658539,0.43906984,0.10425669,0.10425669,0.56093013,0.89574331,0.45667347,57.13615,13.566921,13.566921,72.993828,116.56306,59.42691,2,0,0,0.46260163,0.53658539,1,0.094499998,0,8.3830976,23.862217,0,0,65.794373,0,0,0,33.326015,2.4368,23.862217,3.1243138,0,0,0,0,5.2587838,99.120392,20.309999,0.85240519,3.321928,1.5655962,4.7883415,130.12997,130.6945,13.566921,0,0,0,97.207375,12.949531,13.566921,87.122002,29,4,22,0.34986359,0,0.00090027304,0,0,0,0,0,0,0,0,0.35076386,1,positive
398,O=CN(C)C,N n-dimethylformamide,Source Liew,11.849551,1,1,0,0,1,0,0,0,12,0,1,5,2,18.613178,1.5510982,0,0,3,0,0,7,0,1,1,0,0,2.612699,-2.4443145,-0.10373686,0.045221921,2.3261869,-2.5483549,-0.054615248,0.123,2.2258446,-2.1495984,0.080062978,0.11589868,2.6078768,10.590449,1,0.25,0,11,1,4,4,1,0.25,10,0,4.2844572,3.4328122,2.5773504,2.7071068,2.2700555,1.3883283,0,0,0,0,0.68785369,3,0,-0.86010051,-0.24443398,-0.11477808,1.7526965,-0.96282405,-0.2365538,-0.037,1.6752242,-0.49867383,-0.092221655,-0.054299999,1.9917451,5,2.25,4,3.5279922,1.4121985,2.0658443,0.99644512,2,0,1,0,-0.28299999,0.44659999,2.051712,0,1,0,1,0,0,0,1.23,-1.23,0.62762833,-0.62762833,0.33461741,0.55901736,72.069695,0,4.2653861,0,22.995895,0,0,0,0,0,0,0,13.566921,0,0.67614263,0.12016983,0.12016983,0.32385737,0.87983018,0.20368755,76.335083,13.566921,13.566921,36.562817,99.330978,22.995895,0.33333334,0.5,1.23,-1.23,0.46341464,0.53658539,0.2644664,0.12016983,0.12016983,0.7355336,0.87983018,0.61536378,29.857702,13.566921,13.566921,83.040192,99.330978,69.473274,2,0,0,0.46341464,0.53658539,1,-0.2956,0,3.1243138,43.578609,0,0,65.794373,0,0,0,0,1.9751,23.862217,3.1243138,0,0,0,0,0,85.510765,20.309999,0.90438145,3,1.5219281,4.1971598,112.8979,106.26533,13.566921,0,0,0,67.79892,26.549486,13.566921,73.095001,18,2,16,0.43350101,0,0.0011344454,0,0,0,0,0,0,0,0,0.43463546,1,positive
399,Oc1ccc(cc1)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1NC(=O)CC1)Cc1[nH]cnc1)Cc1c2c([nH]c1)cccc2)CO)C(=O)N[C@H](Cc1cc2c(cc1)cccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC\N=C(\N)/N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N,Nafarelin,Source Liew,200.62982,0,0,3,5,16,0,30,0,179,17,33,96,53,293.95215,1.6421908,0,0,66,0,0,83,0,17,13,0,0,1.0137228,-2.6850319,-0.5716182,0.59800661,2.7431529,-2.8853219,-0.55613011,0.64861,2.6978836,-2.4344356,-0.40419802,0.73515677,2.9954658,111.17418,34,0.33009708,32,186,12,103,6,42,0.407767,142,0,69.002121,53.231258,39.272408,43.232384,46.009392,31.743828,20.248032,24.402149,9,0,0.76519096,32,0,-0.86278963,-0.42351407,0.074314877,3.2839746,-1.3840872,-0.41000301,0.13518363,3.2202985,-0.5333243,-0.23315029,0.19174269,3.5287254,81.666512,41.629639,25.93574,58.918941,29.924343,18.596933,18.365736,30,19,0,3,-0.235,-12.23513,35.37244,0,1,43,0,8,34,5,21.976999,-21.978001,10.703591,-10.703591,0.023033407,0.036668301,251.21765,194.33142,32.579029,162.20479,163.09319,0,0,100.01529,184.5542,0,0,5.6825762,154.9187,36.99424,0.71943748,0.37505317,0.15370013,0.28056255,0.62494683,0.12686241,924.9024,482.16501,197.59552,360.68872,803.42609,163.09319,0.5,1,21.976999,-21.978001,0.025890704,0.03867504,0.51080316,0.32507688,0.17172427,0.48919684,0.67492312,0.31747255,656.68402,417.91592,220.76721,628.9071,867.67517,408.13989,16,0,8,0.025890704,0.03867504,1,-1.6230201,311.55878,79.655556,331.89316,76.244995,16.724268,92.259148,0,325.72504,132.07884,71.895454,35.182751,262.48438,87.465828,200.07861,53.394619,108.5546,523.41449,135.99071,66.652031,474.63,0.15445249,7.6865005,4.7360263,12.935524,1285.5911,1728.3215,154.9187,0,0,110.05323,691.00714,182.91693,303.47092,1322.496,58833,146,490,0.22161004,0,0.98408431,1,0.6,1,2,1,3,1,4,6.8056946,0,negative
400,O=C1CC[C@@H]2[C@@H]3[C@H]([C@@H]4CC[C@H](O)[C@]4(CC3)C)CCC2=C1,Nandrolone,Source Mulliner_Liew,50.620617,0,0,1,1,2,0,0,0,46,1,3,20,17,54.813766,1.1916037,0,0,18,0,0,26,0,0,2,0,0,1.5667224,-2.9297132,-0.56240892,0.48553339,2.9467137,-2.8505998,-0.49999908,0.51328796,3.0232184,-2.674443,-0.33979613,0.61869711,3.1995404,29.381382,0,0,0,49,2,23,3,0,0,47,0,13.905413,12.476418,11.620955,11.905413,9.5931721,8.5076008,8.0452776,8.4384718,6,0,0.6828751,10,0,-0.80380392,-0.40521443,0.015284194,3.1904049,-0.88367057,-0.31826991,-0.0069664759,3.2752869,-0.53774858,-0.23729756,0.15683138,3.4167259,13.648394,4.75,1.9608401,12.495752,4.3276176,1.7800944,2.7038419,2,1,1,0,2.7460001,-3.9488499,7.8869939,0,1,20,1,4,0,0,1.6619999,-1.6619999,1.2205571,-1.2205571,0.17188877,0.32054108,106.80519,13.4357,0,8.458519,10.324173,0,0,73.164093,20.956217,0,0,0,13.566921,7.7675405,0.87559402,0.45369193,0.083836049,0.124406,0.5463081,0.040569942,222.81973,115.45477,21.334461,31.658634,139.02359,10.324173,0.5,1,1.6619999,-1.6619999,0.29783395,0.40914559,0.81440222,0.1406717,0.092514746,0.18559779,0.85932827,0.093083046,207.24774,35.797905,23.543001,47.230621,218.68045,23.68762,5,1,4,0.29783395,0.40914559,1,3.4891,25.385227,5.6876111,30.330866,0,17.643185,3.185575,0,17.643185,150.94725,33.326015,7.8099799,23.862217,25.385227,17.643185,9.6542244,0,168.59042,5.6876111,33.326015,37.299999,0.51481563,5.523562,2.957881,8.3559732,254.47836,401.83627,13.566921,0,0,0,191.18611,8.458519,27.133842,274.40399,724,39,118,0.19593084,0,0.1163067,0,0,0,0,0,0,0,0,0.31223753,1,positive
401,O=C(N)c1cccnc1,Niacinamide,Source Mulliner_Liew,17.562757,1,1,0,0,2,0,6,0,15,1,3,9,5,25.583809,1.7055873,0,0,6,0,0,6,0,2,1,0,0,2.2906082,-2.1589699,-0.62381202,0.68211764,2.1664906,-2.4583852,-0.56439537,0.71842331,2.1893809,-1.8447622,-0.46526816,0.83030713,2.4712925,8.1772423,1,0.11111111,6,15,1,9,2,1,0.11111111,8,0,6.6902347,4.7422132,3.309401,3.9831276,4.3045306,2.5032139,1.4940169,2.1498299,0,0,0.76294214,5,0,-0.81681919,-0.40731949,0.11174672,1.91699,-1.3703494,-0.32095507,0.17140639,1.9537442,-0.42865223,-0.21854979,0.22733672,2.2028608,7.1111112,3.2396693,2,4.2856274,1.8080455,1.0337174,0.86095661,3,2,1,0,-0.384,-0.37886,3.4348791,0,1,6,1,1,1,0,2.29,-2.29,0.98551351,-0.98551351,0.25465542,0.37119555,33.491833,19.270084,0,17.238026,0,12.949531,0,24.509808,0,0,0,0,19.249496,6.6511192,0.70868194,0.37800288,0.19421594,0.29131806,0.62199712,0.097102135,94.50975,50.410423,25.900616,38.850147,82.949471,12.949531,0.40000001,0.66666669,2.29,-2.29,0.23755458,0.34934497,0.57942247,0.37800288,0.19421594,0.42057753,0.62199712,0.22636159,77.271721,50.410423,25.900616,56.088173,82.949471,30.187557,3,0,1,0.23755458,0.34934497,1,0.1805,32.897186,22.044313,0,0,27.047791,0,0,69.71508,0,0,3.27549,23.862217,16.78553,0,3.185575,32.897186,69.71508,5.2587838,0,55.98,0.7642045,4.1699252,2.1498685,6.0047355,133.35989,160.07373,19.249496,0,0,17.742489,74.424538,12.949531,36.991985,122.127,88,9,40,0.040606733,0,0.0012875053,0,0,0,0,0,0,0,0,0.041894238,1,positive
402,O(C(=O)C=1[C@@H](C(C(OC)=O)=C(NC=1C)C)c1cc([N+](=O)[O-])ccc1)CCN(Cc1ccccc1)C,Nicardipine,Source Liew,73.209,0,0,2,3,3,0,12,0,64,1,4,35,25,100.64246,1.5725384,0,0,26,0,0,29,0,3,6,0,0,1.6712258,-2.6088161,-0.46981889,0.40923896,2.5514591,-2.6717749,-0.35366523,0.49260077,2.5857432,-2.3326988,-0.19008002,0.68514162,2.8231208,41.347004,9,0.24324325,12,66,5,37,5,11,0.2972973,49,0,25.534805,20.238741,16.394823,18.258783,16.722452,11.133474,7.4516296,9.8457718,1,0,0.74702305,16,0,-0.8505646,-0.39094657,-0.046002418,2.815182,-1.0865427,-0.26471084,0.030606637,2.8602138,-0.5168525,-0.18015938,0.1767,3.0723541,29.554419,14.235294,7.9926538,22.056856,10.526289,5.8707061,6.6336241,9,1,1,0,4.276,-5.6592498,13.16503,1,1,18,0,3,9,2,6.4120002,-6.4120002,2.7689326,-2.7689326,0.10543316,0.11374112,153.42371,78.694733,8.6190128,0,0,36.11655,0,65.151123,85.784325,0,0,0,61.201782,5.0075121,0.79286212,0.43956539,0.13402726,0.20713787,0.56043464,0.07311061,391.67288,217.14474,66.20929,102.32584,276.854,36.11655,0.5,1,6.4120002,-6.4120002,0.14145352,0.12632564,0.59950173,0.40230203,0.13402726,0.40049824,0.59769797,0.266471,296.15311,198.73669,66.20929,197.84563,295.26205,131.63634,8,1,3,0.14145352,0.12632564,1,3.9442,18.01075,25.700859,69.724205,90.300842,6.37115,80.165703,4.4107962,158.78867,0,87.848358,13.03291,76.809822,3.1243138,68.945755,22.666592,2.7567475,177.22824,54.856766,134.93309,113.69,0.32906306,6.2094536,3.7802579,9.9781265,493.99875,641.92529,27.133842,0,0,5.6825762,368.47812,68.35556,32.816418,479.53299,3884,57,176,0.59880275,1,0.90460157,1,0.8,1,2,1,3,1,5,7.3034043,0,negative
403,FC(F)(F)c1cc(Nc2ncccc2C(O)=O)ccc1,Niflumic,Source Mulliner_Liew,34.356136,0,0,1,1,3,0,12,0,29,3,6,20,14,55.49152,1.9135007,0,0,13,0,3,9,0,2,2,0,0,1.9189945,-2.2849791,-0.58257574,0.6362651,2.36061,-2.217679,-0.48744106,0.72625738,2.4836819,-1.9970609,-0.43141294,0.77586269,2.6019258,16.385862,3,0.14285715,12,30,1,21,2,4,0.19047619,17,0,14.750712,9.9780207,7.0414519,8.3364992,9.376029,5.5031924,3.5267091,4.9965835,0,0,0.88459021,9,0,-0.78338706,-0.44550431,0.096443124,2.3148932,-0.89546442,-0.32249457,0.26019999,2.4516809,-0.46462882,-0.21937729,0.21668781,2.6011264,16.371881,6.8400002,4.4963264,11.299487,4.6197615,2.9889288,2.6100466,4,2,1,0,3.10776,-3.08427,6.6685991,0,1,12,1,2,3,0,4.5040002,-4.5040002,1.8416942,-1.8416942,0.22667684,0.17777836,23.445467,34.27478,19.809576,0,10.324173,14.708499,9.0455017,49.019615,24.509808,0,35.725906,5.8194671,13.566921,7.7675405,0.75311357,0.54999906,0.10948402,0.24688646,0.45000094,0.13740243,186.78516,136.40926,27.153929,61.232101,111.60799,34.078175,0.44444445,0.80000001,4.5040002,-4.5040002,0.25843695,0.14431617,0.52919573,0.55890387,0.25353009,0.47080427,0.44109616,0.21727419,131.24966,138.6178,62.879833,116.76759,109.39946,53.887749,5,0,2,0.25843695,0.14431617,1,3.8536999,0,42.541744,0,25.385227,30.233366,0,7.7595162,123.07346,0,49.965008,6.6040001,23.862217,61.665871,33.144741,6.37115,23.095419,123.07346,7.7454643,0,62.220001,0.48464775,5.3923173,3.098897,8.3527985,248.01726,319.0415,5.6825762,0,0,5.6825762,171.03851,25.899061,38.498993,282.22098,828,29,102,0.47864303,0,0.060411848,0,0.2,0,0,0,0,0,0,0.73905486,1,positive
404,O(C(=O)C=1[C@@H](C(C(OC)=O)=C(NC=1C)C#N)c1cc([N+](=O)[O-])ccc1)C(C)C,Nilvadipine,Source Liew,54.221066,0,0,1,2,3,0,6,0,47,1,4,28,17,79.379768,1.6889312,0,0,19,0,0,19,0,3,6,0,0,2.4044106,-2.5169489,-0.34005651,0.25493291,2.5429807,-2.5289993,-0.21517059,0.34316617,2.5731325,-2.2789595,-0.07126338,0.48642632,2.8055155,29.094933,5,0.1724138,6,48,5,29,4,8,0.27586207,36,1,21.007708,15.808019,11.964102,13.309036,13.204815,8.3649025,5.592093,7.1066256,1,0,0.79357475,10,0,-0.79049855,-0.41847736,-0.063365772,2.7107368,-1.086537,-0.27202618,0.024211703,2.7505405,-0.52219683,-0.16276988,0.17709696,2.9652085,24.271107,10.857822,5.7956104,17.35582,7.6600108,4.0494971,4.7480631,9,1,1,0,2.776,-5.01789,9.9885082,1,1,12,1,2,6,1,5.2270002,-5.2270002,2.3485563,-2.3485563,0.12461334,0.13409014,101.06942,45.264591,35.618069,0,0,36.11655,0,58.451572,24.509808,0,17.742489,0,61.201782,5.0075121,0.73420602,0.43356118,0.17198032,0.26579398,0.56643879,0.093813658,282.65594,166.91316,66.20929,102.32584,218.06863,36.11655,0.5,1,5.2270002,-5.2270002,0.1735221,0.1147886,0.54226947,0.38000906,0.21806689,0.45773053,0.61999094,0.23966365,208.76387,146.29657,83.951782,176.21793,238.68523,92.266136,5,1,2,0.1735221,0.1147886,1,2.4578841,18.01075,22.576544,76.192856,98.596107,3.185575,47.268513,4.4107962,70.572739,0,102.73479,9.7556105,76.809822,31.059357,68.945755,42.551411,2.7567475,70.572739,15.490929,135.36191,134.24001,0.38060221,5.8579812,3.1353889,9.3914061,384.98178,485.62027,44.876331,0,0,5.6825762,228.53712,88.655067,50.558907,385.37598,1814,48,140,0.57319206,1,0.69052345,1,0.5,1,0,0,0,0,3,1.7637155,1,positive
405,O=[N+]([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N([N+](=O)[O-])C,Nitramine,Source Mulliner_Liew_Chen,27.569965,1,0,0,1,0,0,6,0,25,0,0,20,11,49.225639,1.9690256,0,0,7,0,0,5,0,5,8,0,0,3.0807433,-2.2945526,-0.25832498,0.075446881,2.4420221,-2.4635842,0.026983794,0.23741308,2.4775474,-2.0855162,0.1057,0.33669999,2.6292276,11.150035,5,0.25,6,25,4,20,2,5,0.25,15,0,15.610366,9.6567545,4.1547008,4.7236147,9.1624784,4.6569347,1.6547005,2.2996597,0,0,1.0794964,8,0,-0.72599846,-0.41832498,-0.099496618,2.3824267,-1.0070487,-0.1265,0.023384247,2.4253771,-0.51803929,-0.054299999,0.1767,2.5666394,18.049999,7.3198571,4.25,12.319143,4.8854685,2.7903757,3.0092394,13,0,1,1,2.1370001,-4.3186698,5.4209752,1,1,6,1,1,5,1,4.9330001,-4.9330001,1.94441,-1.94441,0.15349309,0.13285521,36.034847,45.124683,0,7.7664976,6.6995511,20.098654,0,0,0,33.931049,0,0,101.79314,0,0.48859751,0.53976953,0.40482712,0.51140249,0.4602305,0.10657535,122.85707,135.7242,101.79314,128.59135,115.72423,26.798204,0.5,1,4.9330001,-4.9330001,0.21163592,0.10541253,0.28886616,0.63724399,0.53976953,0.71113384,0.36275598,0.17136432,72.634941,160.23399,135.7242,178.81348,91.214424,43.089287,4,1,1,0.21163592,0.10541253,1,1.0391001,3.0017917,28.219942,0,203.74004,0,32.897186,0,35.286369,0,11.02699,6.1802602,28.219942,0,206.74182,0,11.02699,35.286369,0,32.897186,186.52,0.4689956,5.321928,2.7710087,8.409646,251.44843,265.99811,0,0,0,0,112.16525,135.7242,0,287.14398,732,33,98,0.37751937,0,0.0080410456,0,0,0,0,0,0,0,0,0.38556042,1,positive
406,S(c1c2c(N=C(NC2=O)N)ccc1C)c1ccncc1,Nolatrexed,Source Mulliner_Liew,40.743515,1,1,0,0,3,0,12,0,32,2,5,20,13,55.677483,1.7399213,0,0,14,0,0,12,0,4,1,0,1,1.6976032,-2.3438461,-0.65317053,0.70620424,2.3415236,-2.6353843,-0.52883625,0.81555802,2.483458,-2.0224061,-0.48087847,0.88989919,2.6742523,18.996485,2,0.090909094,12,34,2,22,2,2,0.090909094,20,0,14.112519,11.568872,7.9641018,9.2840929,9.6478672,6.835856,3.6547005,5.0436769,0,0,0.79396188,10,0,-0.82705307,-0.45252976,0.090618096,2.4052196,-1.3710263,-0.30788985,0.19961122,2.5366807,-0.47968483,-0.20754047,0.26514918,2.7262073,14.917356,6.405827,3.2766211,10.673643,4.495399,2.2668858,2.3991141,5,3,1,0,1.883,-3.88625,7.905057,0,1,17,1,3,2,0,4.1069999,-4.1059999,1.7197582,-1.7197582,0.15211917,0.214764,54.657192,34.500408,0,25.857038,15.681574,12.949531,0,57.720928,32.015522,0,0,5.6825762,19.386389,6.6511192,0.77234751,0.45814973,0.11965225,0.22765248,0.54185027,0.10800023,204.75108,121.45654,31.720083,60.351189,143.64574,28.631105,0.5,1,4.1069999,-4.1059999,0.13635257,0.20701413,0.60027182,0.38743106,0.19419184,0.39972815,0.61256891,0.20553631,159.13344,102.70885,51.480701,105.96885,162.39342,54.488144,5,0,3,0.13635257,0.20701413,1,2.2308199,50.90794,23.943405,0,0,30.233366,19.886997,0,105.00145,0,68.302307,7.8288598,23.862217,33.57106,21.112219,6.37115,35.653934,105.00145,7.1578765,65.545555,80.370003,0.49991596,5.4594316,3.0138407,8.3669128,265.10226,358.13181,24.932074,0,0,23.425066,172.48788,28.631105,48.35714,284.34299,771,32,106,0.074591629,0,0.074827679,0,0,0,0,0,0,0,0,0.14941931,1,positive
407,O(CCO)c1ccc(cc1)CCCCCCCCC,Nonoxynol,Source Liew,50.194202,0,0,1,2,2,0,6,0,47,1,3,19,17,54.97287,1.1696355,0,0,17,0,0,28,0,0,2,0,0,1.8940676,-2.7092733,-0.59571248,0.61408472,2.6396527,-2.5443656,-0.51100135,0.57915938,2.8081152,-2.4555454,-0.43345296,0.78078729,2.8954093,32.525795,11,0.57894737,6,47,0,19,10,11,0.57894737,41,0,13.761302,12.23593,11.380469,12.054195,9.3637037,7.6910543,6.8820271,7.7483482,0,0,0.63441741,16,0,-0.80274069,-0.37946001,0.035097849,2.5800629,-0.93164217,-0.27897951,0.070542462,2.7234356,-0.53253478,-0.20624265,0.16410585,2.8181839,17.052631,11.795918,8.7107754,14.96606,10.272976,7.5406151,8.0918932,2,1,1,0,5.0349998,-5.8284001,8.1919489,0,1,6,1,1,11,1,1.786,-1.7869999,1.4206394,-1.4206394,0.14746468,0.2764447,81.042336,72.484192,0,0,10.324173,0,0,44.120975,95.465363,0,0,0,0,10.271297,0.93434834,0.47769734,0.032741547,0.065651648,0.52230269,0.032910101,293.11285,149.85764,10.271297,20.595469,163.85071,10.324173,0.5,1,1.786,-1.7869999,0.22396417,0.38052604,0.83902866,0.19604023,0.032741547,0.16097136,0.80395979,0.12822981,263.21027,61.499451,10.271297,50.498055,252.20888,40.226757,8,0,1,0.22396417,0.38052604,1,4.35077,36.385113,0,0,41.852516,3.185575,18.868406,0,70.572739,132.07884,38.569443,8.0719805,0,36.385113,0,8.4290028,0,221.51997,41.852516,33.326015,29.459999,0.48546076,5.2479277,3.7043109,8.1136265,313.70834,416.77451,2.503756,0,0,0,273.89438,0,16.070677,264.409,982,20,80,0.60739666,1,0.22471489,0,0.4,0,0,0,0,0,1,1.2321116,0,negative
408,Clc1ccccc1Cl,O-dichlorobenzene,Source Mulliner_Liew,17.587172,1,1,0,0,0,0,6,0,12,0,0,8,8,17.509775,1.4591479,0,0,6,2,0,4,0,0,0,0,0,2.3570278,-2.1183028,-0.66620201,0.67871529,2.100204,-1.9100708,-0.45943233,0.95718324,2.3374765,-1.7871422,-0.4325445,0.97216678,2.4437144,5.2128282,0,0,6,12,0,8,1,0,0,6,0,5.9831276,5.577188,3.309401,3.9831276,3.8045304,2.9612436,1.8273503,2.6498299,0,0,0.9143073,4,0,-0.73684907,-0.40251675,0.0664308,1.8202971,-0.5400762,-0.21528791,0.37807593,2.0627494,-0.39814687,-0.17419454,0.3730143,2.1567404,6.125,2.52,1.4876033,6.4624743,2.6814394,1.5946021,2.1660917,0,0,1,0,3.0880001,-2.8534601,3.6693804,0,1,6,1,1,0,0,0.954,-0.954,0.36859554,-0.36859554,0.17160128,0.2225617,0,26.101036,0,0,0,0,0,24.509808,83.673698,0,0,0,0,0,1,0.8056289,0,0,0.19437112,0,134.28455,108.18351,0,0,26.101036,0,0.25,0.33333334,0.954,-0.954,0.1855346,0.1855346,1,0.8056289,0,0,0.19437112,0,134.28455,108.18351,0,0,26.101036,0,3,0,1,0.1855346,0.1855346,1,2.9934001,0,0,0,0,0,0,7.0012131,70.572739,0,78.297287,3.6461999,0,0,0,7.0012131,0,70.572739,0,78.297287,0,0.8112781,4,1.8352377,5.6729054,134.28455,160.78181,0,0,0,0,131.43736,0,0,147.004,60,8,36,0.12710992,0,0.0040618293,0,0,0,0,0,0,0,0,0.13117175,1,positive
409,S1C2=Nc3c(NC(N4CCN(CC4)C)=C2C=C1C)cccc3,Olanzapine,Source Liew,50.555859,0,0,2,2,2,0,6,0,42,1,3,22,16,62.551903,1.489331,0,0,17,0,0,20,0,4,0,0,1,1.5431851,-2.7490988,-0.52880687,0.60888225,2.6488702,-2.8658199,-0.42848989,0.71569037,2.5674498,-2.4638255,-0.35900268,0.77089369,2.9301255,30.084141,1,0.039999999,6,45,3,25,2,1,0.039999999,36,0,15.104083,13.781564,10.715178,11.828063,10.70351,8.5123901,4.4047008,5.7103434,0,0,0.72995633,10,0,-0.85620564,-0.36552355,0.034957949,2.7045004,-0.96108365,-0.26097506,0.14788985,2.7717161,-0.51393676,-0.14805509,0.175309,3.0080805,15.5232,6.4814816,3.1653478,12.585799,5.1989999,2.5193489,2.9742529,4,1,1,0,2.654,-3.54706,8.9857149,0,1,22,1,4,3,0,3.9059999,-3.9059999,1.4164668,-1.4164668,0.095012143,0.21383649,121.39279,39.217045,17.294626,0,0,0,0,82.935677,44.270424,0,0,5.8194671,0,0,0.98128366,0.4278312,0.018716324,0.018716324,0.57216877,0,305.11057,133.02557,5.8194671,5.8194671,177.90446,0,0.5,1,3.9059999,-3.9059999,0.14772145,0.21454173,0.6176545,0.29279643,0.082269587,0.3823455,0.70720357,0.30007592,192.04733,91.039207,25.580086,118.8827,219.89082,93.302612,5,0,4,0.14772145,0.21454173,1,3.2516999,0,25.381285,0,73.758316,0,56.746944,0,88.215919,0,71.059052,9.4604702,0,23.034157,0,7.064229,23.524246,88.215919,74.880219,98.442741,30.870001,0.47938794,5.643856,3.0239213,8.6555395,310.93002,428.02695,5.6825762,0,0,5.6825762,263.10126,19.866175,11.365152,312.44101,958,38,122,0.37299365,0,0.55575252,1,0,0,0,0,0,0,1,0.92874616,1,positive
410,Oc1ccc(N\N=C\2/C=C(C(O)=O)C(=O)C=C/2)cc1C(O)=O,Olsalazine,Source Liew,38.319931,0,0,3,5,7,0,6,0,32,6,13,22,10,55.967976,1.7489992,0,0,14,0,0,10,0,2,6,0,0,1.7873546,-2.257314,-0.63841629,0.70771295,2.3040857,-2.28613,-0.59291959,0.74662411,2.3832469,-1.9214302,-0.46591258,0.84387809,2.6211684,14.46607,4,0.17391305,6,33,6,23,1,4,0.17391305,21,0,16.275656,10.977701,7.4641018,8.8614426,10.379918,5.9564743,3.9760678,5.5993195,0,0,0.85709834,11,0,-0.79120255,-0.49546266,0.16109487,2.2959945,-0.9143886,-0.39508694,0.16244352,2.3746967,-0.4281691,-0.24840851,0.26412532,2.6005664,18.340265,8.203125,4.9967127,12.27725,5.3760047,3.2244384,3.0001161,8,4,1,0,3.1329999,-2.64252,7.3960257,0,1,13,1,2,4,0,5.349,-5.3499999,2.3553977,-2.3553977,0.1252522,0.15243787,6.6995511,45.167465,0,17.077532,30.972517,29.416998,0,73.529427,0,0,13.296394,0,40.700764,23.30262,0.55599856,0.53836179,0.2284503,0.44400147,0.46163821,0.21555115,155.77037,150.82921,64.00338,124.3929,129.33406,60.389515,0.45454547,0.83333331,5.349,-5.3499999,0.13198729,0.12149533,0.42367041,0.53836179,0.27590975,0.57632959,0.46163821,0.30041984,118.69689,150.82921,77.299774,161.46638,129.33406,84.166603,6,1,2,0.13198729,0.12149533,1,1.0082,25.385227,41.823517,47.724434,50.770454,27.047791,19.848583,0,105.85911,0,8.0001755,7.5989599,71.586647,42.048233,50.770454,11.614578,20.644976,105.85911,23.935287,0,136.28999,0.4530769,5.523562,3.3698223,8.6017275,280.16327,352.63397,22.987961,0,0,9.4210396,114.42612,44.575069,100.24361,302.242,1165,33,110,0.22597151,0,0.014952021,0,0,0,0,0,0,0,0,0.24092352,1,positive
411,O=C1c2c(n(c3c2cccc3)C)CC[C@@H]1Cn1ccnc1C,Ondansetron,Source Mulliner_Liew_Chen,48.451069,0,0,1,1,2,0,14,0,41,0,2,22,16,59.135471,1.4423286,0,0,18,0,0,19,0,3,1,0,0,1.4814013,-2.6267705,-0.51500624,0.59146494,2.6587417,-2.5944932,-0.42452222,0.68230897,2.7024851,-2.3839929,-0.37679723,0.76202083,2.9119854,27.008932,2,0.079999998,15,44,1,25,3,2,0.079999998,28,0,15.26722,12.912662,11.162772,12.405413,10.664703,7.7477994,5.3694086,6.7852583,1,0,0.70697534,10,0,-0.86927831,-0.37718719,0.04693697,2.7515702,-0.8123613,-0.27438679,0.1222753,2.8378713,-0.51926869,-0.18926258,0.17231084,3.0303762,15.5232,6.1358657,2.6063101,11.126859,4.3223038,1.812894,2.1860759,4,0,1,0,2.7179999,-2.4535999,8.6899014,0,1,20,1,4,2,0,2.608,-2.6070001,1.4761744,-1.4761744,0.11529333,0.23449168,143.18904,25.592316,11.190562,8.458519,0,0,0,48.405209,36.764713,0,0,5.6825762,13.566921,0,0.93426836,0.35656297,0.065731622,0.065731622,0.64343703,0,273.60037,104.41942,19.249496,19.249496,188.43044,0,0.5,1,2.608,-2.6070001,0.22814417,0.21864212,0.70092356,0.34359816,0.14579131,0.29907644,0.65640187,0.15328515,205.26537,100.62267,42.694965,87.584496,192.22719,44.889534,5,1,4,0.22814417,0.21864212,1,3.7540901,0,26.271326,0,0,36.543255,18.868406,0,109.71855,18.868406,84.662781,8.6510496,23.862217,20.583715,4.4107962,8.2702427,4.7171016,161.17784,5.6876111,66.223206,39.82,0.47938794,5.643856,3.1311238,8.6304626,292.84985,414.96494,19.249496,0,0,0,239.08212,19.649082,19.249496,293.37,997,38,124,0.19593273,0,0.64727688,1,0.1,0,0,0,0,0,1,0.94320959,1,positive
412,Clc1cc2c(NC(=O)[C@@H](O)N=C2c2ccccc2)cc1,Oxazepam,Source Mulliner_Liew,39.718723,1,1,0,0,3,0,12,0,31,2,5,20,13,52.922977,1.7071929,0,0,15,1,0,11,0,2,2,0,0,1.801231,-2.2770097,-0.64820236,0.69834465,2.4089341,-2.4723475,-0.53807992,0.80591482,2.4088795,-2.0024366,-0.49986199,0.85445368,2.7032392,15.383277,1,0.045454547,12,33,2,22,3,1,0.045454547,19,0,14.112519,11.132721,8.1961527,9.6983061,9.6478672,6.4484682,4.4373927,6.2828231,1,0,0.80849606,8,0,-0.80421877,-0.39628553,0.079848304,2.4608858,-1.0083498,-0.34078801,0.16445385,2.5460539,-0.48282522,-0.21605732,0.2402499,2.7774282,14.917356,6.405827,3.2766211,10.983979,4.6342187,2.3399146,2.5451083,4,2,1,0,2.4159999,-4.3158698,7.7364993,0,1,18,1,3,1,0,3.8699999,-3.8699999,1.6783104,-1.6783104,0.16479722,0.21657544,8.9368258,51.787575,0,8.6190128,19.720114,12.949531,0,36.764713,90.856468,0,0,5.6825762,13.566921,7.9044313,0.76703143,0.60273457,0.10574447,0.23296857,0.39726543,0.1272241,196.9646,154.7751,27.153929,59.82357,102.01306,32.669643,0.5,1,3.8699999,-3.8699999,0.15167959,0.17984496,0.70737696,0.60273457,0.10574447,0.29262304,0.39726543,0.18687858,181.64603,154.7751,27.153929,75.142136,102.01306,47.988209,4,0,3,0.15167959,0.17984496,1,2.4479001,25.385227,26.026281,29.902039,0,6.37115,16.78553,3.5006065,141.14548,0,41.905392,7.8169498,23.862217,42.170757,0,15.911578,20.767498,141.14548,8.0155315,39.148643,61.689999,0.49991596,5.4594316,2.8263168,8.3929863,256.78818,354.63129,19.249496,0,0,5.6825762,171.68628,32.598614,38.498993,286.71799,727,35,106,0.17190748,0,0.29002658,0,0,0,0,0,0,0,0,0.46193406,1,positive
413,Clc1cc(Cl)ccc1CO\N=C(/Cn1ccnc1)\c1ccc(Cl)cc1Cl,Oxiconazole,Source Mulliner_Liew,53.170307,0,0,2,3,2,0,17,0,39,0,2,26,20,70.211433,1.8002931,0,0,18,4,0,13,0,3,1,0,0,1.5154516,-2.3421578,-0.6618647,0.68748409,2.3525982,-2.3029563,-0.45362198,0.95532596,2.4636061,-2.0529342,-0.42271951,0.96196932,2.653666,21.107691,6,0.21428572,17,41,1,28,2,6,0.21428572,23,0,18.518297,16.395828,10.110366,11.819627,12.524878,9.0781746,4.7665076,6.5824828,0,0,0.89257342,13,0,-0.84794259,-0.39551711,0.062007234,2.4176786,-0.80990809,-0.27381903,0.32108128,2.558356,-0.4856438,-0.1647595,0.37041819,2.7240002,20.727041,9.9722996,5.9972839,18.901457,9.0589914,5.433042,6.5856977,4,0,1,1,6.29,-6.9149699,10.754277,0,1,18,1,3,6,1,3.3499999,-3.349,1.5274634,-1.5274634,0.068211913,0.2166439,49.259609,96.833183,19.216679,0,0,0,0,63.483059,130.58269,10.885262,0,11.584935,0,0,0.96966064,0.56707752,0.030339334,0.030339334,0.43292248,0,370.2605,216.53595,11.584935,11.584935,165.30946,0,0.46153846,0.85714287,3.3499999,-3.349,0.12656717,0.16870707,0.80604905,0.61093271,0.10270154,0.19395095,0.38906726,0.091249406,307.78613,233.28186,39.216114,74.05928,148.56355,34.84317,7,1,3,0.12656717,0.16870707,1,6.6506,0,21.44137,11.218763,0,6.37115,19.399862,14.002426,157.07335,0,195.96042,10.6887,11.218763,38.084484,0,20.373575,0,196.43919,2.7567475,156.59457,39.41,0.41210872,5.8073549,3.4781201,9.1171932,381.84543,480.78284,16.567839,0,0,0,318.63181,37.392429,16.567839,429.134,1794,36,132,0.20697325,0,0.21613251,0,1,1,0,0,0,0,1,1.4231057,0,negative
414,O(CC1=NCCCN1C)C(=O)[C@](O)(C1CCCCC1)c1ccccc1,Oxyphencyclimine,Source Mulliner_Liew,58.476204,0,0,2,3,3,0,6,0,53,1,4,25,18,75.780396,1.4298187,0,0,20,0,0,28,0,2,3,0,0,1.6619816,-2.7981839,-0.60359854,0.63896197,2.7808609,-2.7247186,-0.50351125,0.66828364,2.8968027,-2.5561304,-0.42577642,0.78651166,3.0185015,36.783794,5,0.18518518,6,55,2,27,4,6,0.22222222,47,0,17.70046,14.9862,12.828063,13.708896,12.120046,9.3168221,6.8694086,7.9072671,1,0,0.70181853,11,0,-0.87032956,-0.38686466,0.072293952,2.8607666,-0.9666093,-0.28339493,0.11026513,2.9256361,-0.52965808,-0.20409639,0.18204626,3.0952175,19.753086,9.2739229,4.6464,16.212425,7.5451431,3.7554584,4.893003,5,1,1,0,3.3540001,-4.2504001,9.843009,0,1,18,1,3,8,0,4.0580001,-4.0580001,2.1388996,-2.1388996,0.13996401,0.17478229,126.40028,38.388474,26.141855,0,10.324173,14.708499,0,28.312479,87.378456,0,0,0,19.249496,10.271297,0.84895557,0.40205365,0.081735425,0.1510444,0.59794635,0.069308981,306.62155,145.21173,29.520794,54.553467,215.96329,25.032671,0.45454547,0.83333331,4.0580001,-4.0580001,0.16239527,0.19418433,0.63918144,0.25750357,0.081735425,0.36081859,0.74249643,0.27908316,230.85635,93.003853,29.520794,130.31866,268.17117,100.79787,6,0,3,0.16239527,0.19418433,1,3.0432,25.385227,13.197699,34.862103,57.805416,7.5963712,49.682716,0,88.215919,113.21043,0,9.7538795,34.862103,45.295071,4.4107962,3.185575,0,201.42636,67.878799,32.897186,62.130001,0.42433795,5.7548876,3.2815583,9.0187321,361.17502,490.8035,19.249496,0,0,0,274.86746,28.402819,32.816418,344.45499,1472,41,128,0.029186713,0,0.54555422,1,0.6,1,0,0,0,0,2,1.1747409,0,negative
415,OC1=C2[C@@H]([C@](O)(c3c1c(O)ccc3)C)[C@H](O)[C@@H]1[C@@](O)(C(=O)\C(=C(/O)\N)\C(=O)[C@H]1N(C)C)C2=O,Oxytetracycline,Source Liew,64.141029,0,0,3,4,10,0,6,0,57,10,20,33,18,93.798813,1.6455932,0,0,22,0,0,24,0,2,9,0,0,1.8789794,-2.7754755,-0.59125853,0.62341118,2.875458,-2.9238753,-0.5521825,0.56501782,2.7897139,-2.554049,-0.4202292,0.77950221,3.0899904,30.430967,1,0.027777778,6,60,5,36,4,1,0.027777778,49,0,24.781574,17.974043,13.041451,14.204225,15.200042,10.078624,6.6487174,8.0932055,6,0,0.83188444,11,0,-0.84897876,-0.45432985,0.075883627,3.1526625,-1.3397655,-0.41921905,0.058779545,3.1115179,-0.52394223,-0.23225246,0.20081474,3.3871572,26.074074,8.542222,3.4026465,20.749388,6.7463961,2.6725004,4.2419271,11,8,0,2,-1.184,-1.98721,11.053977,0,1,22,0,4,2,3,7.7639999,-7.7639999,3.8669598,-3.8669598,0.056478709,0.10101404,51.336327,46.294857,32.396095,8.458519,78.862076,0,0,79.688499,24.509808,0,0,0,47.351883,46.60524,0.58407265,0.47690457,0.22612846,0.41592738,0.52309543,0.18979891,242.68411,198.15543,93.957123,172.8192,217.34787,78.862076,0.45454547,0.83333331,7.7639999,-7.7639999,0.063755795,0.11591963,0.39099398,0.32524151,0.22612846,0.60900599,0.67475849,0.38287756,162.45929,135.13892,93.957123,253.04401,280.36438,159.08688,6,0,4,0.063755795,0.11591963,1,-1.0887001,134.4381,20.187147,82.03727,50.770454,15.192742,76.980125,0,58.172981,0,38.569443,11.16182,71.586647,104.66522,59.592045,33.250946,38.140617,52.929554,17.062834,99.120392,201.85001,0.3512581,6.1699252,3.1709101,9.8665142,415.5033,553.48914,0,0,0,17.742489,189.9592,38.325089,139.84477,460.439,2494,80,192,0.15280791,0,0.32002139,0,0.1,0,0,0,0,0,0,0.57282931,1,positive
416,Nc1ccc(cc1)Cc1ccc(N)cc1,P p-diaminodiphenylmethane,Source Liew,34.4151,1,1,0,0,0,0,12,0,29,2,2,15,13,37.472763,1.2921642,0,0,13,0,0,14,0,2,0,0,0,1.6962402,-2.3733082,-0.64560521,0.70065624,2.3213596,-2.348382,-0.53807992,0.80591482,2.4504354,-2.0621796,-0.49986199,0.85431087,2.6380625,13.984898,2,0.125,12,30,0,16,2,2,0.125,18,0,10.673362,8.4806099,7.3259091,8.6733618,7.2371836,4.9271913,4.3498411,6.0824828,0,0,0.66619134,10,0,-0.81342191,-0.38515821,0.081216097,2.3256788,-1.3347861,-0.26386139,0.16445385,2.4743948,-0.46669531,-0.21605732,0.19305076,2.6337683,11.484375,5.3650794,3.5,7.492074,3.3805919,2.1429183,1.6885097,2,4,1,0,2.6099999,-2.9430201,6.2356868,1,1,12,1,2,2,0,3.2869999,-3.2880001,1.0954089,-1.0954089,0.1131274,0.27592877,21.929874,34.123089,34.476051,0,0,0,0,62.138008,49.019615,0,0,0,0,13.302238,0.93812591,0.57891303,0.06187408,0.06187408,0.42108697,0,201.68665,124.45986,13.302238,13.302238,90.529015,0,0.5,1,3.2869999,-3.2880001,0.12169151,0.27372262,0.73729056,0.53843969,0.06187408,0.26270941,0.46156028,0.20083535,158.50928,115.75855,13.302238,56.479603,99.230331,43.177364,5,0,2,0.12169151,0.27372262,1,2.4417701,65.794373,0,0,0,6.37115,18.868406,0,141.14548,0,5.513495,6.4514799,0,0,0,6.37115,5.513495,225.80826,0,0,52.040001,0.59002918,5,3.0174327,7.4664016,214.98888,297.61569,0,0,0,35.484978,160.09264,0,35.484978,198.269,404,18,74,0.12638113,0,0.006067486,0,0,0,0,0,0,0,0,0.13244861,1,positive
417,N(C)(C)c1ccc(N=Nc2ccccc2)cc1,P-dimethylaminoazobenzene,Source Mulliner_Liew,37.941895,0,0,1,1,2,0,12,0,32,0,2,17,14,43.338783,1.354337,0,0,14,0,0,15,0,3,0,0,0,1.6179122,-2.4707785,-0.61045468,0.66371673,2.3461096,-2.5368609,-0.51168501,0.77748901,2.4264369,-2.1454909,-0.46372145,0.82398462,2.6726973,19.698105,3,0.16666667,12,33,1,18,4,3,0.16666667,20,0,12.087576,10.037793,8.6961527,10.096012,8.2540197,5.4972982,3.7320509,5.4494896,0,0,0.67332929,11,0,-0.84288651,-0.38194758,0.07397335,2.262574,-0.9806971,-0.26386139,0.15734577,2.445648,-0.47983956,-0.2037838,0.18228146,2.5700386,13.432098,6.8052931,4.3017831,8.941637,4.4024305,2.7195966,2.3155844,3,0,1,0,3.8269999,-3.20509,6.9961352,1,1,13,1,2,3,0,2.546,-2.546,0.99492592,-0.99492592,0.086703859,0.28165734,32.291866,51.787575,0,0,0,0,0,120.00681,36.764713,18.842079,0,0,0,0,1,0.67623526,0,0,0.32376471,0,259.69302,175.61359,0,0,84.079445,0,0.45454547,0.83333331,2.546,-2.546,0.14493322,0.32914376,0.82102954,0.49726483,0,0.17897044,0.50273514,0.17897044,213.21565,129.13622,0,46.477379,130.55682,46.477379,6,1,2,0.14493322,0.32914376,1,4.1680002,3.1243138,0,0,0,0,99.120392,0,158.78867,0,8.2702427,7.1387,0,33.326015,3.1243138,0,8.2702427,158.78867,0,65.794373,27.959999,0.54234898,5.1699252,3.2531326,7.8199387,259.69302,334.59854,18.842079,0,0,0,230.17403,0,18.842079,225.295,606,21,82,0.39806399,0,0.043115702,0,0,0,0,0,0,0,0,0.44117969,1,positive
418,O1[C@](CC)(C)C(=O)N(C)C1=O,Paramethadione,Source Mulliner_Liew,23.160723,1,1,0,0,2,0,0,0,22,0,2,11,5,35.647377,1.6203352,0,0,7,0,0,11,0,1,3,0,0,2.7561653,-2.5476997,-0.23529801,0.045822229,2.6862326,-2.6041105,0.095687754,0.123,2.6326344,-2.3368642,0.055527601,0.1057,2.9073868,17.837276,1,0.090909094,0,22,2,11,5,1,0.090909094,20,0,8.6462641,6.879065,5.2071066,5.3618073,5.0098543,3.521584,1.8106601,1.8493353,1,0,0.7783488,5,0,-0.77296609,-0.41518027,-0.11417777,2.3490748,-0.98269379,-0.28046617,-0.037,2.3046324,-0.52233028,-0.12457903,-0.054299999,2.5601602,9.090909,2.8027682,1.322314,7.2026725,2.1632342,0.99685717,1.4164606,4,0,1,0,1.008,-1.12628,3.9225914,0,1,5,1,1,1,0,1.99,-1.99,1.1540836,-1.1540836,0.32104388,0.24405064,70.157936,0,0,0,0,12.949531,19.199511,27.44899,18.747677,0,0,13.566921,16.070677,0,0.65315926,0.42569742,0.16637135,0.34684074,0.57430261,0.18046939,116.35461,75.834267,29.637598,61.78664,102.30698,32.14904,0.40000001,0.66666669,1.99,-1.99,0.39195979,0.28643215,0.52270836,0.16637135,0.16637135,0.47729164,0.83362865,0.3109203,93.115913,29.637598,29.637598,85.02533,148.50365,55.38773,3,0,1,0.39195979,0.28643215,0.36363637,0.76370001,0,15.699734,34.862103,0,0,32.897186,0,0,18.868406,90.514244,3.7946999,58.724319,3.1243138,0,0,0,18.868406,12.57542,99.549217,46.610001,0.68403846,4.4594316,2.0899508,6.6443768,178.14125,201.92618,27.133842,0,0,0,108.52486,34.652798,27.133842,157.16899,138,17,56,0.11162122,0,0.0082623484,0,0,0,0,0,0,0,0,0.11988357,1,positive
419,P(OCCCCCNC(=O)[C@@H](NC(OCCOC)=O)CCCCNC(OCCOC)=O)(O)(=O)C,Pegaptanib,Source Mulliner_Liew,76.821716,0,0,3,5,8,0,0,0,74,5,13,34,17,122.20969,1.6514823,0,0,20,0,0,40,0,3,10,1,0,4.2761736,-2.6736083,-0.35240594,0.27437133,2.6517968,-2.7903447,-0.35473126,0.3069959,2.7089169,-2.4211936,-0.15198618,0.35785478,2.9000607,66.600281,20,0.60606062,0,73,3,33,10,25,0.75757575,70,0,25.658644,21.232828,14.269738,14.501789,16.190889,13.260284,5.1969233,5.2415814,2,1,0.78676629,21,0,-0.84106982,-0.3933458,-0.0031424207,2.7247925,-1.293642,-0.29274946,-0.021730594,2.7099214,-0.53096825,-0.17513117,0.054611735,2.9460914,34,22.216963,23.187729,31.418127,20.479073,21.336744,18.923944,13,4,0,2,-0.67251998,-1.43345,12.842516,0,1,0,0,0,20,3,7.902,-7.902,4.2326307,-4.2326307,0.085371859,0.089942358,168.1082,156.85031,13.470133,25.857038,12.949531,13.666999,38.399021,43.506565,8.701313,0,0,42.86298,18.574432,20.013912,0.73982739,0.23742202,0.14468393,0.26017258,0.76257801,0.11548866,416.49356,133.65921,81.451324,146.46687,429.30124,65.015549,0.47619048,0.90909094,7.902,-7.902,0.15717539,0.097570233,0.4015024,0.14468393,0.14468393,0.59849763,0.8553161,0.45381367,226.02997,81.451324,81.451324,336.93048,481.50912,255.47916,11,0,0,0.15717539,0.097570233,1,0.3186,97.772987,19.892057,78.765366,141.51045,0,101.26459,0,0,113.21043,62.523903,12.31009,144.94159,21.306969,54.032253,3.9819686,0,113.21043,161.40251,116.06406,170.75,0.31579718,6.044394,4.1789012,9.8732138,562.96045,652.70337,50.374249,0,0,17.047728,354.68771,70.023064,98.880249,513.52496,4705,37,144,0.22088607,0,0.51082569,1,0.4,0,0,0,1,0,1,2.1317117,0,negative
420,ClC(Cl)(Cl)C(Cl)Cl,Pentachloroethane,Source Mulliner_Liew,15.086793,0,0,1,1,0,0,0,0,8,0,0,7,5,10.39036,1.298795,0,0,2,5,0,1,0,0,0,0,0,3.5411971,-2.2106764,-0.093569331,-0.018843824,2.4042451,-2.2624214,0.43174163,0.68949997,2.4406769,-1.9548144,0.37341985,0.58530003,2.6689742,3.193207,0,0,0,7,0,6,3,1,0.16666667,7,0,6.0773501,6.7468176,1.0773503,1.0773503,2.9433756,3.2988226,0.28867513,0.28867513,0,0,1.4192743,3,0,-0.62029731,-0.25356933,-0.17774598,1.5949893,-0.81413227,0.25534692,0.52950001,1.8286365,-0.42289591,0.22015798,0.4253,1.9381797,7,1.8518518,2.6666667,17.669201,5.4163537,9.0684881,13.671806,0,0,1,0,2.90044,-3.40959,3.2969563,1,1,0,1,0,0,0,1.45,-1.45,0.44164538,-0.44164538,0.49801359,0.22669691,0,4.2653861,0,3.2773626,0,0,0,0,88.745842,59.163895,0,0,0,0,1,0.95147878,0,0,0.04852125,0,155.45248,147.90973,0,0,7.5427485,0,0.33333334,0.5,1.45,-1.45,0.60000002,0.2,0.02743852,0.95147878,0.95147878,0.97256148,0.04852125,0.021082729,4.2653861,147.90973,147.90973,151.1871,7.5427485,3.2773626,2,1,0,0.60000002,0.2,1,3.1603,0,0,5.0408592,0,0,0,0,0,0,195.74323,3.5783999,0,0,0,5.0408592,0,0,0,195.74323,0,0.80309099,3.5849626,1.5566567,5.2844763,155.45248,142.5341,0,0,0,0,147.90973,6.8309531,0,202.295,42,6,30,0.41706365,0,0.0022883294,0,0,0,0,0,0,0,0,0.41935199,1,positive
421,S(O)(=O)(=O)c1cc(C)c(cc1)C,Pentosan polysulfate sodium,Source Liew,26.05393,1,1,0,0,3,0,6,0,22,3,6,12,8,36.133327,1.642424,0,0,8,0,0,10,0,0,3,0,1,2.5438364,-2.3528774,-0.36228889,0.39457929,2.3845272,-2.3034465,-0.3339,0.50813091,2.4643612,-2.0720661,-0.16613674,0.59134585,2.6957364,17.40807,1,0.083333336,6,22,0,12,3,1,0.083333336,16,0,9.3533716,7.7205057,5.2320509,5.8533711,5.4097023,4.898129,2.7380338,3.621027,0,0,0.82884884,6,0,-0.76225489,-0.37854823,-0.06406755,2.2566197,-0.80396831,-0.41211256,0.041557718,2.3394935,-0.47915539,-0.14013799,0.11049061,2.5234342,10.083333,3.3950617,2.4930749,9.3530807,3.125952,2.2821374,2.43644,3,1,1,0,1.434,-2.3827901,4.7292538,0,1,6,1,1,1,0,2.7309999,-2.7309999,0.94681418,-0.94681418,0.31416732,0.31395888,50.102123,23.120331,11.512783,0,0,4.1846013,0,54.167339,0,0,0,32.016521,10.208881,0,0.74955827,0.52016294,0.22786044,0.25044173,0.47983703,0.022581313,138.90257,96.392746,42.225403,46.410004,88.919838,4.1846013,0.5,1,2.7309999,-2.7309999,0.54668617,0.2504577,0.65430105,0.47267053,0.22786044,0.34569892,0.52732944,0.11783849,121.25022,87.591797,42.225403,64.062363,97.720787,21.836956,3,0,1,0.54668617,0.2504577,1,0.98444003,22.930752,48.171688,8.583149,0,6.37115,1.5507339,0,52.929554,0,66.652031,4.5320601,48.171688,22.930752,1.5507339,6.37115,0,52.929554,0,75.235176,54.369999,0.65002245,4.5849624,2.4125175,6.869782,185.31258,224.68633,0,0,0,0,114.84406,11.512783,48.024784,186.231,189,16,60,0.16769065,0,0.00398179,0,0,0,0,0,0,0,0,0.17167243,1,positive
422,O1[C@H](CO)[C@@H](O)C[C@@H]1n1c2NC=NC[C@@H](O)c2nc1,Pentostatin,Source Mulliner_Liew_Chen,37.636688,0,0,2,4,6,0,5,0,35,4,10,19,7,61.471157,1.7563188,0,0,11,0,0,16,0,4,4,0,0,1.6909121,-2.5107489,-0.62041461,0.70532387,2.744509,-2.6638517,-0.67684966,0.55860025,2.708287,-2.3106399,-0.51338458,0.79278934,2.9507275,24.687311,2,0.095238097,5,37,1,21,4,2,0.095238097,31,0,13.405413,10.176951,6.585422,6.9996357,9.2027082,6.1439438,2.5050015,2.6329932,4,0,0.82711226,9,0,-0.82646966,-0.39470926,0.15021314,2.6370451,-0.99267608,-0.40552437,-0.0017697145,2.6432955,-0.5268566,-0.23533028,0.21773405,2.8744059,13.959184,5.7800002,2.6122448,11.392,4.6599464,2.0860953,2.7940059,8,4,1,0,-1.564,-0.42919001,6.4837852,0,1,16,1,3,4,0,4.4640002,-4.4629998,2.6411045,-2.6411045,0.079654612,0.14856197,17.232086,109.64548,45.626682,8.6190128,30.972517,0,0,0,0,0,0,5.6825762,5.6825762,25.943268,0.72622377,0.14959018,0.14959018,0.2737762,0.85040981,0.12418602,181.12328,37.308418,37.308418,68.280937,212.09579,30.972517,0.44444445,0.80000001,4.4640002,-4.4629998,0.12007169,0.15594891,0.39699805,0.19445936,0.14959018,0.60300195,0.80554062,0.45341176,99.012985,48.498981,37.308418,150.39122,200.90523,113.0828,5,0,3,0.12007169,0.15594891,1,-0.79799998,76.155678,36.695374,40.722717,39.365837,2.7567475,16.78553,0,16.78553,31.376877,2.3279202,6.6010098,10.999887,111.62583,0,28.202517,20.338671,35.653934,39.365837,16.78553,112.13,0.51875818,5.3923173,2.9707344,8.2074604,249.40421,324.34894,13.868908,0,0,5.6825762,90.241585,73.72113,60.252247,268.27298,670,32,102,0.057012483,0,0.1057565,0,0,0,0,0,0,0,0,0.16276897,1,positive
423,s1cc(nc1-c1nc(sc1)CCNC(=O)[C@@H](NC(=O)[C@@H]([C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](NC[C@H](N)C(=O)N)CC(=O)N)[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)N)[C@@H]1O)c1[nH]cnc1)C)C)[C@H](O)C)C(=O)NCCCN[C@@H](C)c1ccccc1,Peplomycin,Source Liew,208.47978,0,0,3,5,29,0,27,0,190,22,51,102,50,338.77029,1.7830015,0,0,61,0,0,88,0,18,21,0,2,1.0244054,-2.752943,-0.5903008,0.63784838,2.8281415,-2.9429357,-0.56262779,0.58126652,2.6351514,-2.5558081,-0.40325877,0.75908762,3.0078833,126.58622,37,0.3425926,27,196,8,108,8,43,0.39814815,161,0,74.809364,57.564365,37.107121,39.667233,48.417049,33.915531,16.696936,18.877483,20,0,0.82228881,40,0,-0.84488183,-0.43046999,0.092883043,3.3270905,-1.3717079,-0.42380491,0.10079541,3.2314026,-0.52725118,-0.23660058,0.19305076,3.5410261,89.206276,43.715374,25.770512,73.302391,35.849098,21.104307,25.762985,39,26,0,3,-9.1187296,-6.0455198,36.43446,1,1,39,0,7,41,6,27.096001,-27.094999,13.205424,-13.205424,0.027148945,0.029712502,190.26997,232.75923,142.19597,165.25922,147.34103,25.899061,19.199511,116.46981,108.48413,0,0,30.614649,115.48847,99.85495,0.68547398,0.33785325,0.17646126,0.31452602,0.66214675,0.13806474,955.43835,470.91202,245.95807,438.39767,922.92401,192.43961,0.5,1,27.096001,-27.094999,0.028786536,0.036538105,0.40999508,0.27707383,0.18116961,0.59000492,0.72292614,0.40883529,571.46594,386.1955,252.52074,822.37012,1007.6405,569.84937,20,1,7,0.028786536,0.036538105,0.93137252,-5.9442101,493.64301,128.05577,288.76343,115.61083,70.034119,18.868406,0,157.53415,52.169399,255.37558,35.789001,245.89717,287.00946,147.27158,129.99884,137.603,243.35023,159.73895,229.18546,639.09998,0.14569364,7.7548876,5.0878191,13.052186,1393.8361,1792.0857,141.2807,0,0,99.382835,678.23108,188.93863,389.67169,1473.6119,77897,169,520,0.00094956969,0,0.98600221,1,0.4,0,2,1,3,1,3,6.3869519,1,positive
424,Clc1cc2N(c3c(Sc2cc1)cccc3)CCCN1CCN(CC1)CCO,Perphenazine,Source Mulliner_Liew_Chen,63.478619,0,0,2,3,3,0,12,0,53,1,4,27,23,84.374802,1.5919774,0,0,21,1,0,26,0,3,1,0,1,1.3003089,-2.7987742,-0.63184583,0.65598166,2.6941817,-2.9128609,-0.48452738,0.7504012,2.6265349,-2.5147741,-0.42720753,0.8577503,2.9697807,37.063381,6,0.2,12,56,0,30,4,6,0.2,44,0,18.639618,17.052906,12.905413,14.200459,13.241515,10.834111,6.0653839,7.6161566,0,0,0.75301033,14,0,-0.85830688,-0.39923358,0.049981199,2.7968497,-0.96576929,-0.29980731,0.15128353,2.8693337,-0.52267575,-0.17802329,0.23733838,3.073751,20.280001,9.6668653,4.9507437,18.543015,8.8072004,4.498476,6.048594,4,1,1,0,3.4549999,-4.4183402,11.372689,0,1,22,1,4,8,0,4.3000002,-4.2989998,1.7509028,-1.7509028,0.11962438,0.22488238,186.88051,53.339767,0,0,10.324173,0,0,69.97583,73.852371,0,0,0,0,7.7675405,0.95501143,0.37697238,0.019315504,0.044988573,0.62302762,0.025673069,384.04846,151.59575,7.7675405,18.091713,250.54443,10.324173,0.5,1,4.3000002,-4.2989998,0.093023255,0.18841591,0.63905644,0.35533488,0.068454131,0.36094353,0.64466512,0.29248938,256.9903,142.89444,27.528158,145.1499,259.24576,117.62174,7,0,4,0.093023255,0.18841591,1,3.9426999,28.509541,6.2486277,0,150.00331,0,3.1014678,3.5006065,123.50229,18.868406,76.881683,11.36068,0,31.633854,6.2257819,3.5006065,5.513495,142.3707,150.00331,71.368187,29.950001,0.41024774,5.9068904,3.6134136,9.197422,402.1402,536.48401,0,0,0,0,366.2536,0,13.566921,403.978,2000,43,142,0.84429395,1,0.91869372,1,0.3,0,0,0,0,0,2,2.0629876,1,positive
425,N(N)CCc1ccccc1,Phenelzine,Source Mulliner_Liew_Chen,24.281515,1,1,0,0,2,0,6,0,22,2,4,10,8,29.087946,1.3221793,0,0,8,0,0,12,0,2,0,0,0,2.0467131,-2.5113692,-0.62697089,0.69211471,2.4321918,-2.770304,-0.53807992,0.68299741,2.4200647,-2.2321639,-0.49986199,0.78398293,2.7048862,11.798484,3,0.30000001,6,22,0,10,5,3,0.30000001,16,0,7.2342043,5.878315,4.8009648,5.5270977,4.9318519,3.4064655,2.7642369,3.7247448,0,0,0.65519267,7,0,-0.87479532,-0.39001775,0.079275936,2.1704993,-1.4442664,-0.26386139,0.16445385,2.2457187,-0.51042473,-0.21605732,0.19305076,2.4478788,8.1000004,4.7603307,3.1111112,6.2298064,3.5412848,2.2516572,2.2061517,2,3,1,0,0.89499998,-1.0912,4.269238,1,1,6,1,1,3,0,2.244,-2.244,0.89109331,-0.89109331,0.15745756,0.30351213,30.253868,21.326929,25.857038,0,0,0,0,10.909853,61.274521,0,0,0,14.264937,0,0.9129588,0.52749294,0.087041222,0.087041222,0.47250709,0,149.62221,86.44931,14.264937,14.264937,77.437836,0,0.42857143,0.75,2.244,-2.244,0.16042781,0.32085562,0.67468894,0.4743996,0.087041222,0.32531106,0.52560043,0.23826984,110.57285,77.747993,14.264937,53.314301,86.139153,39.049362,4,1,1,0.16042781,0.32085562,1,0.69237,50.662895,0,0,18.439579,3.185575,18.868406,0,88.215919,0,0,4.2336102,0,0,17.888229,3.185575,32.774666,107.08433,18.439579,0,38.049999,0.72192812,4.321928,2.5657051,6.2731547,163.88715,207.87473,0,0,0,0,117.35902,0,30.901993,136.198,133,9,42,0.27681124,0,0.038825352,0,0,0,0,0,0,0,0,0.31563661,1,positive
426,O=C1c2c(cccc2)C(=O)C1c1ccccc1,Phenindione,Source Mulliner_Liew,34.671928,1,1,0,0,2,0,12,0,27,0,2,17,13,34.559322,1.2799749,0,0,15,0,0,10,0,0,2,0,0,1.7611611,-2.288332,-0.63828748,0.67403775,2.5212722,-2.2957511,-0.52932817,0.76519608,2.4998479,-2.0115285,-0.45943037,0.84115744,2.7975338,12.84807,1,0.052631579,12,29,2,19,2,1,0.052631579,15,0,11.828063,9.0899992,8.2735023,9.828063,8.287694,5.5123076,5.1040592,7.1329932,0,0,0.72725177,8,0,-0.75375187,-0.41518688,0.068703204,2.4357429,-0.81134272,-0.28923592,0.1541869,2.5061648,-0.43208373,-0.22020759,0.19510765,2.728889,12.055402,4.9382715,2.0618014,7.874063,3.1299586,1.2755876,1.4497348,2,0,1,0,2.7390001,-3.84747,6.591352,0,1,16,1,3,1,0,2.6329999,-2.6340001,1.1340612,-1.1340612,0.15753233,0.25653154,4.4170794,42.653858,0,16.917038,0,0,0,2.2085397,110.29414,0,0,0,27.133842,0,0.86674571,0.68575501,0.1332543,0.1332543,0.31424499,0,176.49065,139.63652,27.133842,27.133842,63.98798,0,0.5,1,2.6329999,-2.6340001,0.16065325,0.21640091,0.78366607,0.68575501,0.1332543,0.2163339,0.31424499,0.083079584,159.57361,139.63652,27.133842,44.05088,63.98798,16.917038,4,1,3,0.16065325,0.21640091,1,2.8494,0,11.375222,0,0,57.281158,0,4.4107962,158.78867,0,0,6.4285998,47.724434,0,0,13.967521,0,158.78867,11.375222,0,34.139999,0.56150466,5.2479277,2.7541864,7.8980927,203.6245,305.59293,27.133842,0,0,0,151.11061,16.917038,27.133842,222.243,473,28,92,0.12880161,0,0.032687485,0,0,0,0,0,0,0,0,0.1614891,1,positive
427,Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],Picric acid,Source Mulliner_Liew,21.474379,1,1,0,0,1,0,6,0,19,1,2,16,9,36.039589,1.8968204,0,0,6,0,0,3,0,3,7,0,0,2.825423,-2.0768003,-0.40889814,0.60048771,2.3712707,-2.0555043,-0.36245573,0.51613373,2.4639239,-1.9212031,-0.23968752,0.75833958,2.5148427,7.0476208,3,0.1875,6,19,3,16,1,3,0.1875,10,0,12.455666,7.3930445,3.1547005,3.7236147,7.3411117,3.6445727,1.6547005,2.2996597,0,0,1.0956762,6,0,-0.7168768,-0.41832498,0.15310721,2.2237191,-0.81306124,-0.1798901,0.054835163,2.3074958,-0.49550107,-0.15805942,0.27549195,2.3905437,14.0625,5.5576558,3.25,9.664875,3.7139659,2.1262858,2.2434385,10,1,1,0,1.473,-3.39362,4.3019753,1,1,6,1,1,3,1,3.9519999,-3.9519999,1.8990693,-1.8990693,0.16518059,0.18398331,0,45.124683,0,0,18.782692,6.6995511,13.399102,0,0,0,0,0,101.79314,7.7675405,0.23312211,0.56600994,0.56600994,0.76687789,0.43399006,0.20086794,45.124683,109.56068,109.56068,148.44203,84.006027,38.881344,0.33333334,0.5,3.9519999,-3.9519999,0.22950405,0.13461539,0.31822494,0.69263196,0.56600994,0.68177509,0.30736804,0.11576512,61.597752,134.0705,109.56068,131.96896,59.49622,22.408274,4,1,1,0.22950405,0.13461539,1,1.1168,25.385227,21.256849,0,152.80502,0,0,0,35.286369,0,13.513671,4.8070002,21.256849,25.385227,152.80502,5.2434282,8.2702427,35.286369,0,0,157.69,0.54356444,5,2.5552752,7.7445035,193.56671,209.09827,0,0,0,0,72.258263,101.79314,13.566921,229.10399,408,25,78,0.27030087,0,0.0039593228,0,0,0,0,0,0,0,0,0.27426019,1,positive
428,Cl[C@H]1CC[C@H](C[C@H]1OC)\C=C(/C)\[C@H]1OC(=O)[C@H]2N(CCCC2)C(=O)C(=O)[C@@]2(O[C@@H]([C@@H](OC)C[C@H]2C)[C@@H](OC)C[C@H](C\C(=C/[C@H](CC)C(=O)C[C@H](O)[C@H]1C)\C)C)O,Pimecrolimus,Source Liew,133.12392,0,0,3,5,10,0,0,0,124,2,12,56,39,176.98973,1.4273366,0,0,43,1,0,68,0,1,11,0,0,1.6993459,-2.7902203,-0.4151243,0.34752467,2.8292713,-2.8811922,-0.39144614,0.37082386,2.8121059,-2.5703909,-0.28218719,0.52532345,3.0377524,90.150078,6,0.10169491,0,127,6,59,4,6,0.10169491,121,0,41.482033,35.795303,29.645535,30.36915,26.483057,21.173122,15.610628,16.519678,14,0,0.73286414,19,0,-0.82371527,-0.37381852,-0.015072681,3.4147799,-0.98279363,-0.29262549,-0.0084347427,3.4190836,-0.53554773,-0.19279839,0.11878701,3.6308951,48.664177,22.197924,12.103375,44.977333,20.486055,11.158697,16.453716,12,2,0,3,6.0250001,-7.2399702,21.558163,1,1,37,0,3,24,4,8.3879995,-8.3879995,5.0436168,-5.0436168,0.058727309,0.07752528,301.62515,102.26775,16.509409,0,21.756889,36.11655,0,126.71703,101.70906,29.581947,0,0,54.267685,28.053862,0.82873923,0.41574317,0.10056317,0.17126077,0.58425683,0.070697613,678.41034,340.32959,82.321541,140.19498,478.27573,57.87344,0.42105263,0.72727275,8.3879995,-8.3879995,0.078564614,0.081068195,0.59823209,0.17203698,0.17203698,0.40176788,0.82796305,0.22973092,489.71597,140.83038,140.83038,328.88931,677.7749,188.05894,11,1,4,0.078564614,0.081068195,0.48214287,5.7193999,50.770454,27.503784,197.968,18.439579,22.05398,112.52275,0,35.286369,207.55246,239.10474,21.170361,150.4483,53.894768,22.05398,53.890842,0,242.83882,42.819046,345.25635,158.13,0.23130681,6.8826432,3.9473863,11.393079,818.60529,1105.8884,64.282707,0,0,0,616.24805,48.18737,91.41655,810.466,12071,104,288,0.85537672,1,0.91494513,1,0.9,1,4,1,4,1,5,10.670321,0,negative
429,Clc1ccc(cc1)-c1cn(nc1CC(O)=O)-c1ccc(F)cc1,Pirazolac,Source Mulliner_Liew,44.462517,0,0,2,3,3,0,17,0,35,2,5,23,18,63.018486,1.8005282,0,0,17,1,1,12,0,2,2,0,0,1.6230149,-2.234674,-0.62891066,0.70584327,2.3710573,-2.3113289,-0.52524787,0.80591482,2.4279296,-1.9888445,-0.46730745,0.85431087,2.6378438,17.679483,4,0.16,17,37,1,25,2,4,0.16,19,0,16.396976,12.665007,9.4032593,11.112519,11.024878,7.2275887,5.1385164,7.1573977,0,0,0.82370627,12,0,-0.82652652,-0.41492888,0.084184475,2.4537609,-0.89557493,-0.26942152,0.18715005,2.5682757,-0.46133211,-0.21605732,0.24292509,2.7538602,17.811199,7.9200001,4.5454545,13.060826,5.7190733,3.2441359,3.2476444,4,1,1,0,3.9649999,-5.1782298,8.7625141,0,1,17,1,3,4,0,3.8729999,-3.8729999,1.61531,-1.61531,0.16438189,0.204904,32.004974,60.488888,9.0208454,0,10.324173,14.708499,0,75.737961,54.091755,0,9.4210396,11.908636,13.566921,7.7675405,0.80512464,0.576823,0.1111656,0.19487536,0.42317703,0.083709769,240.76547,172.49385,33.243095,58.275768,126.54738,25.032671,0.5,1,3.8729999,-3.8729999,0.17015234,0.18254583,0.72834718,0.6552251,0.15884571,0.27165285,0.3447749,0.11280713,217.80583,195.93932,47.501415,81.235405,103.10191,33.733986,6,0,3,0.17015234,0.18254583,1,3.9588699,0,26.185041,32.983234,25.385227,2.7567475,18.868406,3.5006065,167.48773,0,54.108757,8.5307798,23.862217,33.399693,34.506245,6.2573543,9.1278973,177.22824,7.7454643,39.148643,55.119999,0.45137304,5.643856,3.2834768,8.7633972,299.04123,401.53391,9.4210396,0,0,0,235.42331,14.708499,36.554882,330.746,1209,33,120,0.036837589,0,0.10118338,0,0.6,1,0,0,0,0,1,0.73802096,1,positive
430,S1(=O)(=O)N(C)\C(=C(\O)/Nc2ncccc2)\C(=O)c2c1cccc2,Piroxicam,Source Liew,44.476311,0,0,2,3,5,0,12,0,36,3,8,23,12,66.653336,1.8514816,0,0,15,0,0,13,0,3,4,0,1,1.7427016,-2.4909329,-0.55470514,0.61186558,2.5303955,-2.5844121,-0.48358372,0.69248199,2.4678707,-2.1692603,-0.40431678,0.75348115,2.8653228,25.605692,2,0.079999998,12,38,2,25,2,2,0.079999998,24,0,16.61252,12.909933,8.6188021,10.120955,10.925557,8.1064777,3.8660254,5.5580783,0,0,0.83837754,11,0,-0.77337742,-0.42710945,0.065772787,2.5344882,-0.91863561,-0.44208837,0.14117758,2.5439699,-0.48335439,-0.19249098,0.17501299,2.8228359,17.811199,7.0869246,3.3833141,13.44,5.2739224,2.4913495,3.0818052,7,2,1,0,1.273,-2.69752,8.495553,0,1,18,1,3,2,0,5.3600001,-5.3610001,2.0119545,-2.0119545,0.14578404,0.17387989,51.902584,40.822639,34.967648,0,18.782692,4.1846013,0,60.003403,36.764713,0,0,37.835991,13.566921,7.7675405,0.73210019,0.50860798,0.19298989,0.26789981,0.49139202,0.07490994,224.46098,155.93857,59.170452,82.137741,150.66017,22.967293,0.45454547,0.83333331,5.3600001,-5.3610001,0.2699627,0.12777467,0.55053121,0.48643184,0.19298989,0.44946882,0.51356816,0.25647894,168.79216,149.13937,59.170452,137.80656,157.45935,78.636116,6,0,3,0.2699627,0.12777467,1,1.7376,0,90.174141,6.6407428,25.385227,27.047791,42.019268,0,140.71664,0,2.3279202,8.3235798,72.033905,18.30409,26.935961,10.756924,20.338671,140.71664,5.6876111,39.53793,99.599998,0.45137304,5.643856,3.159646,8.7710705,306.59872,395.23004,37.6991,0,0,5.6825762,177.95113,42.70422,70.515518,331.35199,1116,42,124,0.059440009,0,0.13123368,0,0,0,0,0,0,0,0,0.19067368,1,positive
431,S(O)(=O)(=O)c1ccccc1C=C,Polystyrene sulfonate,Source Mulliner_Liew_Chen,24.720345,1,1,0,0,3,0,6,0,20,3,6,12,8,33.683674,1.6841837,0,0,8,0,0,8,0,0,3,0,1,2.6220191,-2.2639072,-0.70953131,0.69194412,2.3533311,-2.2866645,-0.6058175,0.78819418,2.3865323,-1.9421086,-0.53189772,0.87576371,2.6829276,15.221656,2,0.16666667,6,20,1,12,3,2,0.16666667,13,0,9.1902342,7.0823131,4.5938582,5.6902347,5.5538602,4.6843686,2.5242736,3.7651849,0,0,0.8419925,5,0,-0.75040573,-0.42006391,0.1018448,2.1716616,-0.80387604,-0.40351358,0.18290471,2.2534137,-0.40345773,-0.19585624,0.25615534,2.4557002,10.083333,3.8062284,2.4930749,8.7073393,3.2390385,2.0972269,2.3502841,3,1,1,0,1.635,-2.21819,4.6979866,0,1,7,1,1,2,0,3.0710001,-3.0710001,1.0417629,-1.0417629,0.2920503,0.28533104,12.254904,42.390415,11.512783,0,0,0,4.1846013,12.254904,59.065979,0,0,32.016521,10.208881,0,0.74761945,0.61747193,0.22962442,0.25238055,0.38252807,0.022756128,137.47899,113.54629,42.225403,46.410004,70.342705,4.1846013,0.40000001,0.66666669,3.0710001,-3.0710001,0.48616087,0.22272876,0.53034914,0.70687097,0.35090014,0.46965089,0.293129,0.11875075,97.52536,129.98579,64.526672,86.363625,53.903198,21.836956,3,0,1,0.48616087,0.22272876,0,1.0106,22.930752,48.171688,8.583149,0,3.185575,1.5507339,0,70.572739,17.643185,32.100792,4.59376,48.171688,22.930752,1.5507339,3.185575,0,70.572739,17.643185,40.683941,54.369999,0.65002245,4.5849624,2.264684,6.891675,183.88899,218.78461,0,0,0,0,114.84406,11.512783,48.024784,184.215,185,16,58,0.1517646,0,0.014562152,0,0,0,0,0,0,0,0,0.16632675,0,negative
432,O[C@@H]1[C@H]2[C@@H]3N([C@@H]([C@H]4N(c5c([C@]14C3)cccc5)C)C[C@H]2[C@@H](CC)C=O)CCC,Prajmaline,Source Liew,65.621376,0,0,1,2,3,0,6,0,59,1,4,27,22,79.034012,1.3395596,0,0,23,0,0,32,0,2,2,0,0,1.6042851,-2.8863754,-0.52101845,0.58050436,3.0040169,-2.9502823,-0.44331756,0.61588854,2.9542921,-2.6236012,-0.39536959,0.71566868,3.2575953,39.900623,5,0.16129032,6,63,1,31,5,5,0.16129032,56,0,18.921921,16.713627,14.963737,15.76722,13.094919,10.811007,8.5554609,9.4915304,8,0,0.68999988,10,0,-0.84842306,-0.35663807,0.037703861,3.389535,-0.99448061,-0.31370825,0.10338967,3.3923707,-0.53346705,-0.19793816,0.14973646,3.6307907,18.992716,6.7680135,2.2825789,16.413616,5.8144717,1.9523963,3.5346854,4,1,1,0,3.1059999,-3.10379,10.622561,0,1,21,1,5,5,1,3.642,-3.642,1.8033969,-1.8033969,0.11635112,0.21654741,122.77208,26.231859,22.770269,0,10.324173,0,0,85.699707,74.260063,0,0,0,0,21.334461,0.91288036,0.49889356,0.058709119,0.087119639,0.50110644,0.028410519,331.73398,181.29424,21.334461,31.658634,182.09839,10.324173,0.5,1,3.642,-3.642,0.12328391,0.23009336,0.72223616,0.19968104,0.058709119,0.27776387,0.80031896,0.21905476,262.45529,72.562614,21.334461,100.93734,290.83002,79.602882,5,1,5,0.12328391,0.23009336,0.037037037,2.8313999,28.509541,3.1243138,62.421993,18.439579,16.417963,32.897186,0,70.572739,75.473625,69.408775,10.69498,23.862217,28.509541,16.356703,21.60013,2.7567475,146.04636,18.439579,119.69444,43.779999,0.41972107,5.9541965,3.0412791,9.2712679,363.39261,534.0885,13.566921,0,0,0,283.57471,22.058474,27.133842,368.521,1497,62,160,0.48582759,0,0.40300378,0,0.3,0,0,0,0,0,0,1.1888313,1,positive
433,SC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@H](C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1[nH]cnc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@H](CC)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N)CO)CO)CO)C)C)CS)C,Pramlintide,Source Liew,584.73334,0,0,3,5,58,0,23,0,546,57,115,277,125,930.09576,1.7034721,0,0,171,0,0,269,0,51,53,0,2,0.97194868,-2.7026258,-0.56395835,0.4831641,2.7796955,-2.8995068,-0.55720884,0.41833457,2.7272265,-2.4517853,-0.35834303,0.64878029,3.0337565,363.88467,124,0.43816254,23,552,45,283,8,158,0.55830389,484,0,208.50439,159.18372,108.37288,114.3165,130.05264,91.29615,52.405613,57.422508,41,0,0.78893101,119,0,-0.85050666,-0.43483788,0.076917611,3.4464042,-1.3710456,-0.41994536,0.054200001,3.3462305,-0.53520477,-0.24191016,0.18748792,3.6741891,263.46631,138.64717,97.079216,202.06662,106.22895,74.329872,77.492149,104,67,0,3,-20.573,-25.53071,99.860825,0,1,39,0,7,125,6,72.269997,-72.269997,35.862484,-35.862484,0.0068805153,0.010944098,712.63782,458.06256,161.2663,481.10828,662.6969,0,0,316.12756,389.43359,0,52.725979,5.6825762,609.1413,147.86136,0.64336419,0.38055286,0.19082664,0.35663584,0.61944717,0.16580918,2571.3621,1520.9724,762.68524,1425.3822,2475.7717,662.6969,0.49579832,0.98333335,72.269997,-72.269997,0.007873253,0.01369863,0.42617211,0.25024572,0.20566086,0.57382786,0.74975425,0.36816701,1703.3009,1000.1682,821.97388,2293.4434,2996.5762,1471.4694,60,1,7,0.007873253,0.01369863,1,-24.360649,1202.7017,259.44403,1238.4352,226.32295,38.778248,75.473625,0,312.67642,526.18756,671.76373,98.68808,1049.9375,254.6255,687.28778,189.26906,361.86905,790.45142,459.60852,758.7345,1768.24,0.062850103,9.1446581,6.5619164,15.891845,3996.7441,5008.6367,596.94452,0,0,352.88998,1812.2697,673.02051,1136.5294,3951.469,1507821,433,1342,0.038707167,0,0.99491465,1,0.6,1,0,0,3,1,3,4.6336217,0,negative
434,O1c2c(ccc(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)c2)C(=O)C=C1c1nn[nH]n1,Pranlukast,Source Mulliner_Liew,71.56424,0,0,3,5,7,0,23,0,59,3,10,36,24,95.042412,1.6108884,0,0,27,0,0,23,0,5,4,0,0,0.96940058,-2.5900903,-0.64670706,0.68969542,2.5515995,-2.5318875,-0.53807992,0.77108699,2.6381762,-2.3446124,-0.48492947,0.85431087,2.7988529,32.211761,9,0.22499999,23,63,3,40,5,10,0.25,37,0,24.744066,19.308615,15.333981,17.794317,17.653,11.554711,8.6509886,11.640561,0,0,0.76060754,22,0,-0.80848038,-0.44639039,0.082002454,2.569351,-0.99309987,-0.34602678,0.16445385,2.6782753,-0.52640212,-0.2212408,0.22090459,2.8521025,27.5625,13.875172,7.785306,18.890587,9.3985395,5.2301383,4.931776,9,2,1,0,4.6469998,-6.8976202,13.5187,0,1,28,0,5,9,3,5.6389999,-5.6409998,2.6864724,-2.6864724,0.0954125,0.12830675,46.75531,98.057663,8.458519,17.077532,19.809576,12.949531,0,127.25631,61.274521,18.842079,7.6138182,0,27.133842,5.1444035,0.85559231,0.5490225,0.071670011,0.14440772,0.45097747,0.072737709,385.33575,247.26497,32.278244,65.037354,203.10812,32.759106,0.5,1,5.6389999,-5.6409998,0.1003724,0.12533239,0.70207405,0.50136679,0.13716643,0.29792592,0.49863321,0.16075949,316.19528,225.80212,61.77607,134.17783,224.57098,72.401749,11,0,5,0.1003724,0.12533239,1,4.4698701,21.999775,78.823647,16.540485,20.926258,59.609077,18.868406,0,234.60483,37.736813,13.243604,13.28254,47.724434,71.86628,16.540485,22.371502,26.010927,285.96661,31.872654,0,119.09,0.33426812,6.321928,4.2451801,9.9848137,450.37311,633.06238,52.21814,0,0,5.6825762,313.69513,35.102367,80.481262,481.51199,5243,53,188,0.46215305,0,0.95707184,1,1,1,3,1,4,1,4,9.4192247,1,positive
435,Clc1ccc(cc1)/C(/NCCCC(=O)N)=C\1/C=C(F)C=CC/1=O,Progabide,Source Liew,47.129688,0,0,1,2,2,0,6,0,39,2,4,23,17,68.643822,1.7600979,0,0,17,1,1,16,0,2,2,0,0,1.95608,-2.5587003,-0.60815579,0.58006603,2.5344424,-2.6469736,-0.52593535,0.79630202,2.5481732,-2.3011727,-0.39824384,0.80071062,2.7909894,21.030312,6,0.25,6,40,5,24,5,6,0.25,29,0,16.819626,13.068477,9.6627722,11.112519,10.969234,7.4693604,5.4129543,7.1742344,0,0,0.80013096,11,0,-0.82818091,-0.41474122,0.066745386,2.5100968,-1.3703954,-0.28605577,0.18982922,2.5854139,-0.51724887,-0.21977314,0.20749949,2.7994566,19.326389,9.4746094,6.094183,14.362844,6.9386878,4.4135194,4.3330126,4,3,1,0,3.0469999,-4.6839499,8.9109373,0,1,13,1,2,6,0,4.171,-4.1719999,1.7821219,-1.7821219,0.12258501,0.20752417,60.913792,29.857702,17.639858,25.696545,12.949531,0,0,72.184372,54.091755,0,0,11.908636,27.270733,6.6511192,0.8158313,0.53924185,0.1435954,0.18416868,0.46075812,0.040573277,260.38403,172.10661,45.830486,58.780018,147.05743,12.949531,0.45454547,0.83333331,4.171,-4.1719999,0.13641812,0.20829338,0.7042923,0.5050593,0.10628344,0.2957077,0.49494073,0.18942426,224.78477,161.19676,33.921852,94.379265,157.96729,60.457413,6,1,2,0.13641812,0.20829338,1,2.8985,50.90794,10.946395,47.724434,18.439579,3.185575,12.306593,3.5006065,126.25904,37.736813,54.108757,8.8141098,47.724434,14.960114,18.01075,18.992775,35.653934,161.23911,29.385973,39.148643,72.190002,0.43892586,5.5849624,3.2777646,8.7721729,319.16403,418.40399,27.133842,0,0,23.425066,228.72375,21.408051,50.558907,334.77798,1238,32,112,0.059255362,0,0.068460107,0,0.2,0,0,0,0,0,0,0.32771546,1,positive
436,ClC[C@H](Cl)C,Propylene dichloride,Source Mulliner_Liew,13.640758,1,1,0,0,0,0,0,0,11,0,0,5,5,15.789085,1.4353714,0,0,3,2,0,6,0,0,0,0,0,2.5395389,-2.4414904,-0.057236217,0.037716091,2.4597168,-2.4605086,0.123,0.45133233,2.4856334,-2.1972826,0.1057,0.39689979,2.7156684,7.3992419,1,0.25,0,10,0,4,4,1,0.25,10,0,4.2844572,4.5522437,2.284457,2.284457,2.2700555,2.4420359,0.98559856,0.98559856,1,0,0.94870937,3,0,-0.74021262,-0.21662579,-0.12228391,1.7807499,-0.84775698,-0.037,0.23477161,1.891082,-0.50123203,-0.054299999,0.22165421,2.0384121,5,2.25,4,8.9139929,4.6974592,10.410944,8.3746233,0,0,1,0,1.86,-1.44831,2.5569139,1,1,0,1,0,1,0,0.57999998,-0.57999998,0.29250902,-0.29250902,0.16211037,0.42367899,37.570992,0,0,0,0,0,0,18.747677,0,59.163895,0,0,0,0,1,0.67466092,0,0,0.32533908,0,115.48257,77.911568,0,0,37.570992,0,0.33333334,0.5,0.57999998,-0.57999998,0.5,0.5,0.38395402,0.51231885,0.51231885,0.61604601,0.48768115,0.10372714,44.339993,59.163895,59.163895,71.14257,56.318668,11.978676,2,1,0,0.5,0.5,1,1.8525,0,0,4.7258277,19.183437,0,0,0,0,0,111.62331,2.6034999,0,0,0,4.7258277,0,0,19.183437,111.62331,0,0.90438145,3,1.5219281,4.1971598,115.48257,119.09548,0,0,0,0,111.21179,0,0,112.987,18,2,16,0.44830269,0,0.0023911051,0,0,0,0,0,0,0,0,0.45069379,1,positive
437,IC1=CN(C=C(I)C1=O)CC(OCCC)=O,Propyliodone,Source Mulliner_Liew,39.140724,0,0,1,2,2,0,0,0,27,0,2,16,10,50.354046,1.8649647,0,0,10,0,0,11,2,1,3,0,0,2.3320818,-2.5062778,-0.57226902,0.44536611,2.4915695,-2.5495155,-0.28912809,0.69305772,2.5388737,-2.2715313,-0.08653684,1.0433407,2.7545731,25.017277,4,0.25,0,27,4,16,4,5,0.3125,23,0,12.129392,13.018905,6.276021,6.8449349,7.5409126,6.9071465,2.6380105,3.0985184,0,0,1.3605897,10,0,-0.80155653,-0.40264016,-0.012472352,2.2437754,-0.93010801,-0.27864489,0.17526737,2.2742052,-0.52368754,-0.11062709,0.34545773,2.5767913,14.0625,6.6666665,4.4236112,16.467062,7.8908219,5.2780108,8.1211662,4,0,1,0,3.2260001,-5.1985502,7.9476666,0,1,6,1,1,4,0,2.418,-2.4189999,1.2813504,-1.2813504,0.21622895,0.24522875,54.81876,59.81612,0,0,8.458519,14.708499,0,102.68134,18.747677,0,0,0,27.133842,2.503756,0.81720191,0.52295977,0.10259892,0.1827981,0.47704023,0.080199182,236.0639,151.06662,29.637598,52.804615,137.8019,23.167019,0.5,1,2.418,-2.4189999,0.27253929,0.23563457,0.71977484,0.54387879,0.10259892,0.28022519,0.45612124,0.17762627,207.92029,157.10945,29.637598,80.948235,131.75906,51.310638,5,0,1,0.27253929,0.23563457,1,2.3771,0,16.557388,58.724319,39.365837,0,3.3192859,0,34.428715,18.868406,146.89003,7.7168999,58.724319,3.1243138,0,3.3192859,0,53.297119,52.798912,146.89003,46.610001,0.54356444,5,3.0641525,7.6734462,288.86853,328.54135,27.133842,0,0,0,228.23415,25.670774,27.133842,447.00998,483,21,74,0.082749806,0,0.014461538,0,0.6,1,0,0,0,0,1,0.69721133,0,negative
438,n1ccccc1,Pyridine,Source Mulliner_Liew,13.233965,1,1,0,0,1,0,6,0,11,0,1,6,5,14.834467,1.3485879,0,0,5,0,0,5,0,1,0,0,0,2.1176472,-2.0861886,-0.59254998,0.6754418,2.0341253,-1.9560506,-0.50514096,0.76273483,2.1789453,-1.7747272,-0.4656328,0.80952233,2.3455696,6.7860351,0,0,6,11,0,6,1,0,0,5,0,4.2426405,3.3339648,2.8867514,3.5355339,3,1.8497311,1.3333334,2,0,0,0.66031474,3,0,-0.75148076,-0.35548216,0.084229246,1.7273115,-0.72422856,-0.2590881,0.15552905,1.8570572,-0.4075844,-0.20424683,0.18134049,2.0212004,4.1666665,2.2222223,1.3333334,2.5140843,1.174162,0.61236203,0.49199036,1,0,1,0,0.67400002,-0.12673999,2.6029534,0,1,6,1,1,0,0,1.0700001,-1.0700001,0.40934837,-0.40934837,0.20259811,0.64311594,33.491833,21.326929,0,0,0,0,0,24.509808,12.254904,0,0,0,5.6825762,0,0.94157696,0.43640396,0.058423016,0.058423016,0.56359607,0,91.583473,42.447289,5.6825762,5.6825762,54.81876,0,0,0,1.0700001,-1.0700001,0.14953271,0.57943922,0.94157696,0.43640396,0.058423016,0.058423016,0.56359607,0,91.583473,42.447289,5.6825762,5.6825762,54.81876,0,3,0,1,0.14953271,0.57943922,1,1.0816,0,16.78553,0,0,0,0,0,87.358269,0,0,2.4237001,0,16.78553,0,0,0,87.358269,0,0,12.89,0.91829586,3.5849626,1.5219281,4.7821221,97.266052,119.79439,5.6825762,0,0,0,88.024498,0,5.6825762,79.101997,27,3,24,0.24266031,0,0.0010926676,0,0,0,0,0,1,0,0,1.243753,1,positive
439,Clc1cc2N[C@@H](NC(=O)c2cc1S(=O)(=O)N)CC,Quinethazone,Source Mulliner_Liew,36.387516,1,0,0,1,3,0,6,0,30,3,6,18,9,61.458111,2.0486038,0,0,10,1,0,12,0,3,3,0,1,2.1050277,-2.6168537,-0.51473188,0.59616417,2.5690553,-2.7509515,-0.44945571,0.64621991,2.5686824,-2.3369095,-0.36578879,0.722184,2.8529141,21.632484,2,0.10526316,6,31,1,19,4,2,0.10526316,24,0,13.499636,11.099891,5.9391575,6.585422,8.3247175,7.1879559,3.0200555,3.7483482,1,0,0.91771346,9,0,-0.82314074,-0.42019448,0.092553116,2.4918349,-1.3482763,-0.37041652,0.15285181,2.5170858,-0.5211302,-0.18682766,0.19018418,2.7684052,14.409972,5.1747918,2.9629629,13.282357,4.7457323,2.7071245,3.5019174,6,4,1,0,0.74299997,-2.84692,6.8131185,0,1,11,1,2,2,0,4.9330001,-4.9330001,1.7073392,-1.7073392,0.17621611,0.19705836,55.370117,34.896572,13.13876,8.6190128,0,12.949531,4.1846013,20.956217,48.329624,0,9.0437498,32.016521,13.703812,0.13689101,0.75136173,0.49018776,0.18100673,0.24863824,0.50981224,0.067631505,190.35405,124.18682,45.857227,62.99136,129.1586,17.134132,0.44444445,0.80000001,4.9330001,-4.9330001,0.29333064,0.19825664,0.52606547,0.44673133,0.21670404,0.47393453,0.55326867,0.25723049,133.27628,113.17733,54.900974,120.06914,140.16808,65.168167,5,0,2,0.29333064,0.19825664,1,0.87879997,49.302185,71.441223,10.193884,0,27.047791,1.5507339,3.5006065,35.286369,18.868406,75.231407,6.7993102,72.033905,0,19.561485,10.239323,52.058933,54.154774,5.2587838,79.115402,101.29,0.52150291,5.2479277,2.8772831,8.0574636,253.34541,315.72272,45.583443,0,0,31.500273,124.02832,34.245701,77.083717,289.74301,567,30,96,0.15294942,0,0.10332416,0,0,0,0,0,0,0,0,0.2562736,1,positive
440,O1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1n1c2nc(nc(N)c2nc1)-n1ncc(c1)C(=O)NC,Regadenoson,Source Mulliner_Liew_Chen,51.212273,0,0,3,5,9,0,14,0,46,5,14,28,9,84.812202,1.8437434,0,0,15,0,0,18,0,8,5,0,0,1.4424801,-2.5108838,-0.60144091,0.74067771,2.7700152,-2.7103453,-0.62384027,0.58071119,2.6370983,-2.3198571,-0.44182685,0.83541179,2.957972,30.471725,4,0.12903225,15,49,1,31,4,5,0.16129032,33,0,19.999271,14.667328,8.748559,9.6019297,13.439091,8.3386698,2.7355986,3.2247448,4,0,0.85961038,14,0,-0.8396399,-0.45887631,0.15356432,2.6702504,-1.3347671,-0.52554721,0.054200001,2.6306856,-0.5261153,-0.23835474,0.23396242,2.9104862,21.240376,8.6257086,3.8797061,15.545678,6.2345119,2.7792578,3.4614184,13,6,0,2,-2.63288,-1.86446,9.3125772,1,1,20,0,4,5,2,7.6479998,-7.6469998,3.6969261,-3.6969261,0.068921164,0.10613315,52.780762,68.028839,75.345238,29.205517,30.972517,28.631105,0,0,0,0,20.786192,5.6825762,20.21804,25.943268,0.68834072,0.20310761,0.14497972,0.31165928,0.7968924,0.16667958,246.14655,72.630074,51.843884,111.44751,284.96399,59.603622,0.5,1,7.6479998,-7.6469998,0.09361925,0.11769322,0.28682405,0.25611311,0.24993701,0.71317595,0.74388689,0.46323892,102.56657,91.584534,89.375992,255.02748,266.00952,165.65149,7,0,4,0.09361925,0.11769322,1,-2.3392,127.06361,75.954041,30.405836,20.926258,27.047791,32.897186,0,56.972782,6.0398216,2.3279202,9.3367996,34.862103,146.85094,18.01075,28.631344,8.0864592,84.111427,26.185041,32.897186,186.46001,0.39893496,5.9541965,3.5057654,9.3250713,357.59406,454.1127,42.539444,0,0,23.425066,130.84059,88.752281,106.66528,390.35999,2028,48,154,0.060983311,0,0.2543149,0,0.1,0,0,0,0,0,0,0.41529822,0,negative
441,O(C)c1c(OC)cc(cc1OC)\C=C\C(O[C@@H]1C[C@H]2[C@H](C[C@H]3N(CCc4c5c([nH]c34)cc(OC)cc5)C2)[C@H](C(OC)=O)[C@H]1OC)=O,Rescinnamine,Source Mulliner_Liew,99.023308,0,0,3,4,8,0,15,0,88,1,9,46,33,131.89842,1.4988457,0,0,35,0,0,42,0,2,9,0,0,1.1070268,-2.8981166,-0.54423082,0.47576737,2.8961279,-2.9232273,-0.4943701,0.55802017,2.8919988,-2.6560783,-0.34017557,0.67705953,3.1297143,63.882694,9,0.17647059,16,93,3,51,4,11,0.21568628,74,0,32.534439,27.162535,22.541088,24.300236,22.328293,15.553438,9.6088963,11.698639,6,0,0.74717194,22,0,-0.85639787,-0.42163479,-0.049912483,3.2447042,-0.93145835,-0.30092323,0.076978743,3.2773855,-0.52766114,-0.19629145,0.12516728,3.4832556,35.813148,15.909423,7.2712026,29.473764,13.033883,5.9382391,8.3512516,11,1,0,2,4.3252201,-5.9275999,17.125362,0,1,32,0,6,10,4,6.546,-6.5510001,3.8759792,-3.8759792,0.074028745,0.097112074,259.68317,140.84514,25.375559,8.6190128,0,29.416998,0,104.05045,0,0,0,0,27.133842,17.663183,0.87889105,0.24290232,0.073103704,0.12110893,0.75709766,0.048005231,538.5733,148.84747,44.797024,74.214027,463.93988,29.416998,0.5,1,6.546,-6.5510001,0.10785212,0.12364525,0.5451569,0.2383406,0.083813228,0.45484313,0.76165938,0.37102988,334.06525,146.05211,51.359684,278.72211,466.73523,227.36243,11,0,6,0.10785212,0.12364525,0.65217394,4.6661701,43.99955,18.615242,110.44692,36.879158,22.360285,231.17162,0,110.57621,59.361965,20.973713,17.050871,80.724098,47.123867,30.017918,47.020878,4.7171016,162.46432,70.013268,212.30321,117.78,0.2787188,6.6724253,4.1505222,10.748399,612.78735,849.50458,39.652622,0,0,5.6825762,496.73553,34.424511,45.335197,634.72601,8298,87,250,0.48096853,0,0.91635734,1,0.6,1,4,1,4,1,4,9.9973259,0,negative
442,Oc1cc(O)ccc1,Resorcinol,Source Liew,16.164759,1,1,0,0,2,0,6,0,14,2,4,8,6,20.283419,1.4488156,0,0,6,0,0,6,0,0,2,0,0,2.3050578,-2.1693695,-0.87551117,0.8761124,2.1322494,-1.9700719,-0.81139475,0.84904242,2.3790448,-1.8555076,-0.69520259,1.0306195,2.4450631,6.5592418,0,0,6,14,0,8,1,0,0,8,0,5.9831276,4.2038283,3.309401,3.9831276,3.7876937,2.2685809,1.8213673,2.6329932,0,0,0.75463432,4,0,-0.76506907,-0.49931419,0.2158127,1.8941683,-0.76453787,-0.35057425,0.17057143,2.1126347,-0.43065318,-0.27356306,0.3212254,2.1847968,6.125,2.52,1.8,4.3645353,1.6948504,1.1498824,0.9246543,2,2,1,0,1.327,-0.66097999,3.030412,0,1,6,1,1,0,0,1.664,-1.664,0.84212607,-0.84212607,0.25805473,0.42719254,0,33.978584,0,0,20.648346,0,0,36.764713,12.254904,0,0,0,0,15.535081,0.69640094,0.54164976,0.13034795,0.30359903,0.45835027,0.17325108,82.998199,64.554695,15.535081,36.183426,54.626926,20.648346,0.25,0.33333334,1.664,-1.664,0.27043268,0.31971154,0.69640094,0.54164976,0.13034795,0.30359903,0.45835027,0.17325108,82.998199,64.554695,15.535081,36.183426,54.626926,20.648346,3,0,1,0.27043268,0.31971154,1,1.0978,50.770454,0,0,0,0,0,0,70.572739,0,10.486856,2.97716,0,50.770454,0,10.486856,0,70.572739,0,0,40.459999,0.8112781,4,1.892153,5.6637831,119.18163,145.91438,0,0,0,0,80.151016,0,27.133842,110.112,61,7,36,0.28663278,0,0.0013641518,0,0,0,0,0,0,0,0,0.28799692,1,positive
443,O1c2c3c4c(c(O)c2C)C(=O)C(NC(=O)/C(=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@H](OC(=O)C)[C@H](C)[C@@H](OC)\C=C/O[C@]1(C)C3=O)/C)=C1NC2(N=C14)CCN(CC2)CC(C)C,Rifabutin,Source Liew,135.52316,0,0,4,6,12,0,6,0,123,5,17,61,39,184.63152,1.5010692,0,0,46,0,0,62,0,4,11,0,0,1.3381522,-2.7988369,-0.45263657,0.51899707,2.788667,-2.8664224,-0.4068445,0.52944171,2.7514088,-2.5531607,-0.32737067,0.66856265,3.0210364,83.894836,4,0.060606062,6,128,9,66,4,5,0.075757578,113,0,44.87722,37.120491,30.618437,32.350124,28.645098,21.252382,15.368132,17.491594,9,0,0.73923397,21,0,-0.85706717,-0.39370251,0.039666101,3.3241477,-1.1370552,-0.30168155,0.028485335,3.3316424,-0.53390414,-0.19274841,0.15778306,3.5662079,50.413223,20.474463,10.297959,41.783375,16.914236,8.487896,11.585801,15,5,0,2,6.184,-7.8046398,22.637396,1,1,43,0,5,20,5,10.01,-10.013,5.3773766,-5.3773766,0.048223216,0.072727844,300.39517,105.53757,15.318564,8.6190128,48.9981,27.65803,0,85.900566,149.25078,0,0,0,60.087151,33.454536,0.79622382,0.39354089,0.11199653,0.20377615,0.60645908,0.091779627,665.02167,328.69302,93.541687,170.19781,506.52646,76.656128,0.42857143,0.75,10.01,-10.013,0.065834165,0.086787179,0.6374132,0.19813147,0.14134188,0.3625868,0.80186856,0.2212449,532.37994,165.48326,118.0515,302.83954,669.73621,184.78806,12,1,6,0.065834165,0.086787179,0.59016395,4.6157198,123.17707,30.26053,106.59869,55.318733,82.520714,60.868469,0,90.273773,37.736813,343.74701,22.676479,128.44853,107.06541,58.075481,57.802822,0,128.01059,82.454948,368.64401,205.55,0.22114268,7.044394,4.0524049,11.629639,835.21948,1145.8064,67.461525,0,0,11.365152,593.7865,54.886921,119.52744,847.01898,15031,121,334,0.01305343,0,0.96724963,1,0.9,1,4,1,4,1,4,9.8803034,1,positive
444,O1c2c3c4c(c(O)c2C)C(O)=C(NC(=O)/C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@H](C)[C@@H](OC)\C=C\O[C@]1(C)C3=O)/C)\C(=C\NN1CCN(CC1)C1CCCC1)\C4=O,Rifapentine,Source Liew,139.41875,0,0,4,6,13,0,6,0,127,6,19,63,42,191.47772,1.5076987,0,0,47,0,0,64,0,4,12,0,0,1.2841179,-2.7846434,-0.50399232,0.55295652,2.7886639,-2.9120817,-0.42881414,0.55025923,2.8412793,-2.5531607,-0.32249358,0.66531211,3.0417507,85.421249,5,0.073529415,6,132,9,68,4,6,0.088235296,117,0,46.075893,37.766376,30.817108,32.678551,29.803364,21.9506,15.703248,17.946283,9,0,0.7429468,23,0,-0.86791438,-0.42108217,0.051117226,3.2752559,-1.1472678,-0.32470986,0.082114071,3.2901666,-0.53389245,-0.19674957,0.16979712,3.5124803,52.372837,22.615625,11.387755,43.76738,18.84267,9.4679985,13.090385,16,6,0,3,4.7030001,-6.4773402,23.309641,1,1,45,0,5,22,6,10.062,-10.065,5.6983886,-5.6983886,0.045506619,0.068630807,335.68793,103.1034,17.077532,17.077532,50.863754,27.65803,0,85.900566,129.15805,0,0,3.8753545,54.267685,41.222076,0.79456222,0.36312121,0.11475464,0.20543776,0.63687879,0.090683125,688.005,314.42374,99.365112,177.8869,551.4682,78.521782,0.43478259,0.76923078,10.062,-10.065,0.065493941,0.080476902,0.62047702,0.21717793,0.14306049,0.37952298,0.78282207,0.2364625,537.26599,188.05261,123.87492,328.62589,677.83929,204.75096,13,1,6,0.065493941,0.080476902,0.58730161,4.7390199,123.05455,30.505575,110.58067,99.143539,78.109917,44.511765,0,112.73156,75.473625,277.09497,23.299259,128.44853,93.28167,78.927391,62.213619,5.2434282,182.96175,98.137779,301.99197,216.66,0.21535175,7.0874629,4.1783767,11.712808,865.89191,1180.495,61.778954,0,0,15.103616,615.6441,48.18737,131.15025,877.04498,17129,121,338,0.11355165,0,0.95975161,1,0.7,1,4,1,4,1,4,9.773303,1,positive
445,Clc1cc(Cl)c(Cl)cc1OP(=S)(OC)OC,Ronnel,Source Mulliner_Liew,34.890343,0,0,2,3,3,0,6,0,24,0,3,16,11,52.529324,2.1887219,0,0,8,3,0,8,0,0,3,1,1,2.6094606,-2.3599365,-0.55296093,0.47170588,2.4129901,-2.2827258,-0.16529836,0.78310388,2.6411705,-2.068047,-0.13708389,0.84653246,2.7528877,22.093657,4,0.25,6,24,0,16,6,4,0.25,18,0,12.344935,12.347511,5.1547008,5.7236147,7.4148326,7.6624966,1.6547005,2.2996597,0,0,1.0480771,8,0,-0.70093584,-0.41009152,-0.063292228,2.1534748,-0.80443555,-0.20645554,0.3126756,2.3865905,-0.48716274,-0.10569505,0.40187487,2.4776011,14.0625,5.5576558,3.495199,19.051645,7.6824312,4.9043922,9.1476841,3,0,1,0,4.2950001,-5.0241699,7.1986756,0,1,6,1,1,4,1,2.964,-2.964,1.3439671,-1.3439671,0.24597809,0.34067151,0,97.677643,0,8.458519,0,0,15.590208,24.509808,88.745842,0,4.6659718,9.3319435,0,33.008488,0.79456377,0.5683285,0.15014954,0.20543623,0.43167153,0.055286694,224.05779,160.26205,42.340431,57.930637,121.72637,15.590208,0.5,1,2.964,-2.964,0.50303644,0.22840756,0.60072148,0.5683285,0.16669622,0.39927855,0.43167153,0.23258233,169.3965,160.26205,47.006401,112.59193,121.72637,65.585526,4,0,1,0.50303644,0.22840756,1,4.5429001,6.9216304,0,56.537235,0,0,70.767738,10.50182,35.286369,0,135.6165,7.0402999,13.843261,6.9216304,0,15.745248,0,35.286369,0,243.83478,59.779999,0.54356444,5,2.8036928,7.7139277,281.98843,306.79803,13.997915,0,0,0,213.69745,48.598694,13.997915,321.548,434,24,78,0.40633994,0,0.034646213,0,0.1,0,0,0,0,0,0,0.54098618,1,positive
446,O(CCCNC(=O)COC(=O)C)c1cc(ccc1)CN1CCCCC1,Roxatidine,Source Mulliner_Liew,57.518204,0,0,2,3,4,0,6,0,53,1,5,25,17,78.263222,1.4766645,0,0,19,0,0,28,0,2,4,0,0,1.5041637,-2.7719285,-0.51234668,0.44416878,2.6820331,-2.7457993,-0.48685056,0.51034796,2.7516649,-2.4999781,-0.3124339,0.62113291,2.9495549,38.997795,9,0.34615386,6,54,2,26,5,11,0.42307693,46,0,17.907566,14.960675,12.380469,13.208896,12.13103,8.9745579,6.0284739,7.0268402,0,0,0.71049392,17,0,-0.85179555,-0.38845927,0.027625695,2.6384642,-1.1626995,-0.31698486,0.0788064,2.7189186,-0.52415425,-0.20161794,0.14205264,2.8881886,21.301775,12.398438,9.4824486,17.483519,10.087208,7.6642008,7.0543957,6,1,1,0,2.3859999,-2.8507299,9.7957697,0,1,12,1,2,11,1,4.2160001,-4.217,2.1886518,-2.1886518,0.11856047,0.16172782,126.17466,57.532902,14.951293,8.6190128,12.949531,14.708499,0,79.20694,33.211121,0,0,0,27.133842,5.1444035,0.84212017,0.38114867,0.085025042,0.15787984,0.61885136,0.072854802,319.69592,144.6963,32.278244,59.936275,234.9359,27.65803,0.47058824,0.8888889,4.2160001,-4.217,0.15630929,0.19207968,0.60164821,0.21996659,0.085025042,0.39835182,0.78003341,0.31332678,228.40503,83.506401,32.278244,151.22717,296.12579,118.94893,9,0,2,0.15630929,0.19207968,1,2.3871,29.010639,16.128561,58.724319,97.171249,3.185575,0,0,70.572739,75.473625,57.009022,9.5529699,58.724319,14.124202,18.01075,8.4290028,0,164.48593,110.1755,33.326015,67.870003,0.41335541,5.7004399,3.8876569,8.9345274,379.6322,490.42361,29.637598,0,0,5.6825762,291.85843,30.161787,35.320175,348.44299,1992,29,116,0.036672425,0,0.64494073,1,0.4,0,0,0,0,0,1,1.0816132,1,positive
447,O1c2cc(ccc2O[C@H]1C)C(C)(C)C,Sacrosidase,Source Mulliner_Liew,33.392689,0,0,1,1,2,0,6,0,30,0,2,14,11,38.187168,1.2729056,0,0,12,0,0,16,0,0,2,0,0,1.9938399,-2.6296787,-0.29887927,0.41505185,2.5827408,-2.5345418,-0.26550096,0.50014317,2.6879947,-2.3688352,-0.14954428,0.62789762,2.8503387,21.323313,0,0,6,31,0,15,4,1,0.06666667,25,0,10.344935,9.1258974,8.3094015,8.9307213,6.4653449,4.9450369,4.0653839,4.8323517,1,0,0.67966497,7,0,-0.7917577,-0.29084688,-0.11188233,2.4909666,-0.94454175,-0.27865177,0.024823857,2.6264944,-0.52300912,-0.14906248,0.1056765,2.7487059,10.515555,3.5387523,2.1728394,8.7738733,2.9080458,1.7648553,1.8224875,2,0,1,0,3.539,-3.862,5.5741143,0,1,10,1,2,1,0,1.318,-1.3200001,0.96761984,-0.96761984,0.17384478,0.32306933,51.184631,17.061544,16.917038,11.154908,0,0,0,45.466026,68.49794,0,0,0,0,5.0075121,0.9767406,0.55261135,0.023259426,0.023259426,0.44738865,0,210.28209,118.97147,5.0075121,5.0075121,96.318123,0,0.42857143,0.75,1.318,-1.3200001,0.4248862,0.27500001,0.92492706,0.20428653,0.023259426,0.075072929,0.79571348,0.051813506,199.12718,43.980762,5.0075121,16.16242,171.30884,11.154908,4,0,2,0.4248862,0.27500001,1,3.1013,21.999775,0,8.5265026,0,3.185575,0,0,52.929554,0,143.79091,5.586,0,21.999775,0,22.198933,0,52.929554,0,133.30406,18.459999,0.61744827,4.9068904,2.614558,7.3113804,215.2896,282.8717,5.0075121,0,0,0,184.18486,14.708499,5.0075121,192.258,287,19,76,0.30827028,0,0.019260064,0,0,0,0,0,0,0,0,0.32753035,0,negative
448,P(O)(O)(=O)CN(CCN(CP(O)(O)=O)CP(O)(O)=O)CP(O)(O)=O,Samarium sm 153 lexidronam,Source Liew,50.239861,0,0,3,5,14,0,0,0,44,12,26,24,6,85.247101,1.9374342,0,0,6,0,0,20,0,2,12,4,0,4.9357448,-2.6638081,-0.57319164,0.50655812,2.7207332,-2.8021021,-1.230845,0.22171646,2.7045629,-2.42082,-0.38162467,0.64706558,2.9682772,59.576141,11,0.47826087,0,43,0,23,11,11,0.47826087,43,0,19.397341,15.714333,4.2426405,4.2426405,10.363704,13.18299,0.5,0.5,0,0,1.0677755,9,0,-0.78413683,-0.44784263,0.068874158,2.6943893,-1.2989957,-0.73169494,-0.024182085,2.6647472,-0.51549554,-0.21071577,0.20860612,2.9171686,24,8.5895061,16.2624,31.364986,11.354699,21.674698,14.839166,14,8,0,2,-6.408,4.4697599,8.5620461,0,1,0,0,0,11,4,10.588,-10.588,4.0277872,-4.0277872,0.074684799,0.084740728,43.446194,0,175.56783,0,0,0,54.667995,0,0,0,0,62.916546,0,79.438049,0.52642965,0.34216845,0.34216845,0.47357032,0.65783155,0.13140188,219.01401,142.3546,142.3546,197.02258,273.68201,54.667995,0.44444445,0.80000001,10.588,-10.588,0.1173026,0.076501697,0.12302916,0.34216845,0.34216845,0.87697083,0.65783155,0.53480238,51.184631,142.3546,142.3546,364.85196,273.68201,222.49738,5,1,0,0.1173026,0.076501697,1,-6.1496,260.1908,6.2486277,0,99.320808,0,0,0,0,0,59.197887,7.8310399,89.735062,176.70438,0,0,0,0,99.320808,59.197887,236.60001,0.40168962,5.523562,3.1468832,8.913249,416.03659,408.44165,0,0,0,0,127.87909,54.667995,188.74963,436.12399,1406,25,118,0.22008675,0,0.0024113497,0,0,0,0,0,0,0,0,0.2224981,0,negative
449,OC(=O)CC[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](N)Cc1[nH]ccn1)CO)CC(O)=O)[C@H](O)C)Cc1ccccc1)[C@H](O)C)CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(O)=O)C)CO)CO,Secretin,Source Liew,455.81168,0,0,3,5,49,0,11,0,434,57,106,215,93,727.12036,1.6753925,0,0,130,0,0,219,0,43,42,0,0,2.5928433,-2.702487,-0.54779547,0.46621123,2.6996789,-2.9014604,-0.54409742,0.41784897,2.6996684,-2.4502656,-0.35564166,0.64188004,2.9497759,287.22833,105,0.4861111,11,435,36,216,7,135,0.625,388,0,163.18802,123.23774,83.71299,87.5606,100.64222,69.823631,39.980534,42.661724,27,0,0.7817722,84,0,-0.85062373,-0.4321388,0.075542532,3.4355843,-1.3711288,-0.42134905,0.048712783,3.3347406,-0.53492498,-0.2433935,0.18717684,3.6597786,211.03696,116.2458,91.621094,161.14403,88.645828,69.80529,66.440681,85,59,0,3,-11.697,-19.168871,76.906982,0,1,15,0,2,109,5,58.327,-58.327,28.867115,-28.867115,0.0097839218,0.013596181,616.02173,312.75601,103.93164,467.81992,465.82858,58.833996,0,206.3739,323.742,0,0,5.6825762,482.92868,128.47685,0.64009827,0.36162069,0.194518,0.35990173,0.63837928,0.16538371,2030.6451,1147.204,617.08813,1141.7507,2025.1919,524.6626,0.5,1,58.327,-58.327,0.01129837,0.016973272,0.41027674,0.21976456,0.19975349,0.58972329,0.78023541,0.38996977,1301.5602,697.18018,633.69714,1870.8357,2475.2156,1237.1385,42,0,2,0.01129837,0.016973272,1,-17.44408,922.91418,202.6097,892.86298,295.88342,36.389069,37.736813,0,249.3325,415.10492,566.54224,76.418732,763.59094,169.09689,816.2124,118.00001,230.28032,575.48639,380.16666,566.54224,1415.66,0.07642293,8.7548876,6.1058688,15.185905,3172.396,3909.6311,379.87378,0,0,276.93222,1411.0941,495.33774,946.8205,3056.4409,678991,316,1010,0.26608291,0,0.98767108,1,0.6,1,0,0,3,1,3,4.853754,0,negative
450,O=C1C(C)=C(C)C(=O)C([C@H](CCCCCC(O)=O)c2ccccc2)=C1C,Seratrodast,Source Liew,59.264618,0,0,3,4,4,0,6,0,52,2,6,26,19,68.103935,1.3096911,0,0,22,0,0,26,0,0,4,0,0,2.0618081,-2.6688242,-0.5158571,0.48001143,2.6409593,-2.5337067,-0.42185596,0.60052896,2.7811654,-2.4189682,-0.30388933,0.67802966,2.9007332,31.297382,8,0.2962963,6,53,5,27,7,8,0.2962963,42,0,19.26722,15.671594,13.999636,15.26722,12.341112,9.0858145,8.249836,10.031711,1,0,0.70035332,12,0,-0.79308504,-0.41410807,0.058658212,2.8131356,-0.87253898,-0.28603634,0.10571042,2.9136646,-0.53052104,-0.19824189,0.19305076,3.0746875,22.29081,10.518627,5.75,16.971457,7.9148808,4.2903609,5.1664252,4,1,1,0,3.74,-4.8032799,10.270872,0,1,12,1,2,8,1,3.7479999,-3.75,1.8095514,-1.8095514,0.14345413,0.18306606,102.84319,21.326929,0,16.917038,10.324173,14.708499,0,75.854202,78.677147,0,0,0,40.700764,7.7675405,0.80087483,0.5499565,0.1313079,0.19912516,0.45004353,0.067817263,295.6185,202.99965,48.468304,73.500977,166.11983,25.032671,0.5,1,3.7479999,-3.75,0.1758271,0.17333333,0.75504404,0.32722607,0.1313079,0.24495596,0.6727739,0.11364806,278.70148,120.78552,48.468304,90.418015,248.33395,41.949711,6,0,2,0.1758271,0.17333333,0.23076923,4.6100001,0,19.120686,71.586647,25.385227,3.185575,12.7423,4.4107962,88.215919,94.342026,99.978043,10.09918,71.586647,0,25.385227,20.338671,0,182.55795,19.120686,99.978043,71.440002,0.40176207,5.7548876,3.3921709,9.1278257,369.11948,506.09598,27.133842,0,0,0,259.56152,31.625538,54.267685,354.44598,1686,42,128,0.10785186,0,0.2052723,0,0.4,0,0,0,0,0,0,0.71312416,1,positive
451,S(CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C)CC(O)=O)C)[C@@H](CC)C)Cc1ccccc1)[C@H](O)C)CC(=O)N)CO)Cc1ccc(O)cc1)CCCNC(N)=N)CCCCN)C(C)C)CC(C)C)CCC(=O)N)CC(C)C)CO)C)CCCNC(N)=N)CCCCN)CC(C)C)CC(C)C)CCC(=O)N)CC(O)=O)[C@@H](CC)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=N)C(=O)N)CO)C,Sermorelin,Source Liew,511.25507,0,0,3,5,48,0,18,0,482,54,102,236,113,799.80566,1.6593479,0,0,149,0,0,246,0,44,42,0,1,1.9476019,-2.7046213,-0.55292445,0.46621153,2.7015405,-2.8993971,-0.53513074,0.39396787,2.7005742,-2.4521308,-0.35564089,0.64186645,2.9513931,317.64093,115,0.48319328,18,484,37,238,8,146,0.6134454,429,0,178.4303,137.32373,95.867325,100.80287,110.88646,79.337456,47.326157,51.597904,31,0,0.76932198,96,0,-0.8505134,-0.41786277,0.073723197,3.4560194,-1.3716737,-0.40872309,0.054200001,3.3633661,-0.53499663,-0.23997597,0.18882021,3.6818895,230.08792,127.24635,96.290817,177.7469,98.186989,74.243408,73.950989,86,62,0,3,-8.2779999,-23.71541,86.467613,0,1,21,0,3,118,5,61.473,-61.473,30.055845,-30.055845,0.0087187402,0.013058442,645.94397,322.38736,136.65501,460.75735,496.97836,29.416998,0,362.44797,390.16425,0,19.760618,0,497.86572,132.89514,0.66893679,0.40143755,0.18046112,0.33106321,0.59856248,0.15060209,2338.1165,1403.1337,630.76086,1157.1562,2092.1392,526.39539,0.5,1,61.473,-61.473,0.010720153,0.016104631,0.4455972,0.23359002,0.18611465,0.55440283,0.76640999,0.36828816,1557.4838,816.46088,650.52148,1937.7891,2678.812,1287.2676,48,0,3,0.010720153,0.016104631,1,-14.34928,1039.6165,189.46928,929.27911,241.42026,40.432297,88.296387,0,324.37729,490.57855,642.57465,85.904121,811.31537,152.31136,734.99518,138.00735,328.97186,776.54517,380.11908,663.77899,1446.9,0.070994735,8.8948174,6.2554107,15.4461,3495.2727,4364.8032,434.14148,0,0,300.3573,1685.2594,490.84671,976.62292,3357.939,901353,355,1112,0.04104878,0,0.99423635,1,0.5,1,0,0,3,1,3,4.535285,0,negative
452,S(O)(=O)(=Nc1ncccn1)c1ccc(N)cc1,Silver sulfadiazine,Source Liew,33.171928,0,0,1,2,5,0,12,0,27,3,8,17,9,51.943401,1.9238297,0,0,10,0,0,10,0,4,2,0,1,1.8481435,-2.2651715,-0.66275233,0.73796946,2.4312375,-2.342108,-0.60809839,0.81342292,2.429739,-1.9606736,-0.51543033,0.8838312,2.7394452,19.750071,3,0.16666667,12,28,0,18,3,3,0.16666667,16,0,12.303119,9.5406494,5.5414519,6.6817985,8.0773172,6.1717448,2.4880338,3.6329932,1,1,0.8460871,10,0,-0.84403282,-0.38696271,0.11683194,2.2676544,-1.3342851,-0.30742559,0.18201417,2.3448238,-0.40698346,-0.20188794,0.23994255,2.5537448,13.432098,5.7600002,3.7288942,10.450126,4.4050279,2.812866,2.7078292,6,3,1,0,-0.28200001,-2.22507,6.4447565,1,1,12,1,2,3,0,5.2199998,-5.2199998,1.5904802,-1.5904802,0.19452786,0.24807832,39.284565,45.539276,17.238026,10.324173,10.105608,0,4.1846013,40.51807,45.746735,0,0,10.208881,0,18.016272,0.82370931,0.47473466,0.1170361,0.17629071,0.52526534,0.059254609,198.65085,114.48996,28.225153,42.515362,126.67625,14.29021,0.5,1,5.2199998,-5.2199998,0.27432951,0.18908046,0.5618872,0.48832604,0.21689864,0.4381128,0.51167393,0.22121416,135.50821,117.76774,52.30862,105.658,123.39847,53.34938,5,0,2,0.27432951,0.18908046,1,1.2298,55.827938,57.656902,7.1271911,0,0,1.5507339,0,139.04964,0,4.6558404,6.4532599,24.085844,56.501812,17.955732,0,4.6558404,155.54182,0,7.1271911,89.099998,0.54234898,5.1699252,3.0228171,7.8626499,241.16621,295.81113,19.440359,0,0,17.742489,130.52563,25.787182,69.199371,250.282,536,23,86,0.013131223,0,0.03394917,0,0,0,0,0,0,0,0,0.047080394,0,negative
453,O1[C@@H](CC(=O)[C@@H](\C=C(/C)\[C@@H](O)[C@@H](OC)C(=O)[C@@H](C[C@@H](\C=C/C=C/C=C(/C)\[C@@H](OC)C[C@H]2O[C@](O)([C@@H](CC2)C)C(=O)C(=O)N2[C@@H](CCCC2)C1=O)C)C)C)[C@@H](C[C@H]1C[C@@H](OC)[C@H](O)CC1)C,Sirolimus,Source Liew,153.96265,0,0,3,5,12,0,0,0,144,3,15,65,45,197.07111,1.3685493,0,0,51,0,0,79,0,1,13,0,0,1.6237953,-2.8329666,-0.48721117,0.51208436,2.813246,-2.8330843,-0.42144394,0.43149006,2.8616648,-2.5944512,-0.34258419,0.63051718,3.0489113,102.71336,6,0.088235296,0,147,9,68,5,6,0.088235296,138,0,48.172268,40.610729,34.739395,36.059383,30.749584,23.924021,18.553858,20.208853,15,0,0.71239221,21,0,-0.82385641,-0.37859389,0.039430682,3.3729167,-0.98243821,-0.30816215,-0.0082308864,3.3818367,-0.53576142,-0.20535399,0.14012682,3.5895531,57.577854,27.5625,16,50.603405,24.173399,14.012291,18.819328,14,3,0,3,6.8740001,-7.5935502,24.871212,0,1,44,0,3,29,4,9.948,-9.948,5.9145899,-5.9145899,0.050079215,0.065808788,331.65338,122.62852,21.414337,8.458519,32.081062,36.11655,0,128.92557,167.26781,0,0,0,67.834602,35.8214,0.81951976,0.41992086,0.10885929,0.18048026,0.58007914,0.071620971,780.34814,399.8494,103.65601,171.85362,552.35236,68.197609,0.33333334,0.5,9.948,-9.948,0.066244468,0.068355449,0.63940066,0.19071852,0.13923824,0.36059931,0.80928147,0.22136109,608.83844,181.60251,132.58289,343.36331,770.59924,210.78041,14,1,4,0.066244468,0.068355449,0.40000001,6.1806002,76.155678,33.191395,223.57303,18.439579,26.464777,112.52275,0,105.85911,226.42087,233.2821,24.513741,174.31052,79.279991,26.464777,55.633663,0,332.27997,48.50666,339.43372,195.42999,0.20525523,7.0874629,4.1533117,11.824403,952.20178,1283.2635,77.849632,0,0,0,701.26434,56.645889,118.55039,914.18695,19273,115,328,0.10012364,0,0.97203255,1,0.9,1,4,1,4,1,4,9.9721565,1,positive
454,OC(=O)CCCc1ccccc1,Sodium phenylbutyrate,Source Mulliner_Liew,27.205517,1,0,0,1,2,0,6,0,24,2,4,12,9,31.800268,1.3250113,0,0,10,0,0,12,0,0,2,0,0,1.9952642,-2.5198531,-0.56160945,0.61902255,2.5219281,-2.4538267,-0.49749407,0.72024673,2.5987144,-2.2804005,-0.42652762,0.75969911,2.7625844,14.076484,4,0.33333334,6,24,1,12,4,4,0.33333334,17,0,8.8115549,6.8635335,6.0080719,6.8115549,5.7876935,4.0455213,3.6177905,4.6329932,0,0,0.69493246,8,0,-0.77127862,-0.41079915,0.082106143,2.2539954,-0.8725825,-0.29126349,0.14700493,2.3617437,-0.51871085,-0.22237411,0.19672312,2.5136502,10.083333,5.6122451,4.5918369,7.4624853,4.0270343,3.215132,2.504307,2,1,1,0,2.201,-1.8128901,4.8627081,0,1,6,1,1,4,0,2.1140001,-2.1140001,1.0129637,-1.0129637,0.25627521,0.32702786,34.293629,21.326929,0,0,10.324173,14.708499,0,19.611166,61.274521,0,0,0,13.566921,7.7675405,0.74645227,0.55896682,0.11666247,0.25354776,0.44103321,0.13688527,136.50624,102.22015,21.334461,46.367134,80.653229,25.032671,0.5,1,2.1140001,-2.1140001,0.31173131,0.30747399,0.74645227,0.46380463,0.11666247,0.25354776,0.53619534,0.13688527,136.50624,84.81752,21.334461,46.367134,98.055855,25.032671,4,0,1,0.31173131,0.30747399,1,2.0938699,0,7.7454643,23.862217,25.385227,3.185575,18.868406,0,88.215919,37.736813,0,4.70158,23.862217,0,25.385227,3.185575,0,144.82114,7.7454643,0,37.299999,0.65002245,4.5849624,2.8430476,6.8023958,182.87338,236.2877,0,0,0,0,128.6765,14.708499,27.133842,164.20399,233,11,52,0.17200486,0,0.081467345,0,0,0,0,0,0,0,0,0.25347221,1,positive
455,O1[C@H]2[C@H](O[C@@H]3O[C@@H](CC(=O)[C@]13O)C)[C@@H](O)[C@H](NC)[C@H](O)[C@@H]2NC,Spectinomycin,Source Mulliner_Liew,48.457031,0,0,3,5,9,0,0,0,47,5,14,23,11,76.072121,1.6185558,0,0,14,0,0,24,0,2,7,0,0,1.9085897,-2.8315003,-0.55223036,0.6033175,2.8876503,-3.0522342,-0.57105941,0.51056576,2.6826761,-2.6149738,-0.41005924,0.69947028,3.0866668,34.262966,2,0.079999998,0,49,1,25,4,2,0.079999998,48,0,16.938793,13.300543,9.3259087,9.4032593,10.828753,7.7819414,3.8778272,3.9711971,9,0,0.81957197,9,0,-0.84464961,-0.42117536,0.080898322,2.9847124,-1.1602154,-0.4424856,0.0011429336,2.8422856,-0.52214259,-0.23862317,0.1602391,3.1818931,17.811199,6.3786983,2.7085257,17.102724,6.1132369,2.5920446,4.545783,9,5,1,0,-2.046,0.13158999,7.7116628,0,1,16,1,3,4,1,6.0900002,-6.0900002,3.1270216,-3.1270216,0.08982455,0.12424707,55.62056,50.224865,31.952812,8.458519,42.127426,1.1085443,0,65.22506,0,0,0,0,13.566921,31.087671,0.70641726,0.36703336,0.1491607,0.29358274,0.63296664,0.14442204,211.48181,109.87965,44.654591,87.890564,189.49272,43.23597,0.44444445,0.80000001,6.0900002,-6.0900002,0.10197044,0.14778325,0.36239591,0.1491607,0.1491607,0.63760412,0.85083932,0.4884434,108.49133,44.654591,44.654591,190.88106,254.71779,146.22646,5,1,3,0.10197044,0.14778325,0.39130434,-2.9256001,112.17718,5.6876111,105.69556,0,0,65.794373,0,0,18.868406,33.326015,7.6363802,56.861881,76.155678,36.0215,48.833687,0,18.868406,5.6876111,99.120392,129.50999,0.45137304,5.643856,2.9681425,8.7970428,299.37238,405.5202,21.07819,0,0,0,168.70757,24.275562,73.144104,332.353,1028,48,128,0.22912928,0,0.050461736,0,0,0,1,0,0,0,0,1.279591,1,positive
456,OC(=O)[C@H]1NC[C@H](C1)C1CCCCC1,Streptokinase,Source Liew,34.733067,1,0,0,1,3,0,0,0,33,3,6,14,10,45.700634,1.3848678,0,0,11,0,0,19,0,1,2,0,0,1.8186942,-2.8282816,-0.52767229,0.55741572,2.8247218,-2.7266588,-0.47921029,0.60953885,2.9098008,-2.5751262,-0.39588454,0.66728145,3.0785737,22.388933,2,0.13333334,0,34,1,15,3,2,0.13333334,33,0,9.9662552,8.5372601,7.1817985,7.2591486,6.7708569,5.7332096,4.66325,4.7079082,2,0,0.70252436,8,0,-0.83668613,-0.39749271,0.067916028,2.7600284,-1.1579057,-0.33207786,0.13250543,2.8177309,-0.53442162,-0.23383054,0.15489908,2.9806626,10.515555,4.6799998,2.5344,9.8207693,4.3462577,2.3435569,3.0488279,3,2,1,0,2.0469999,-2.5815301,5.5057888,0,1,11,1,2,5,0,2.1199999,-2.1199999,1.2417798,-1.2417798,0.22287124,0.26582175,68.246178,7.4113464,8.6190128,0,10.324173,14.708499,0,39.296265,26.103939,0,0,0,13.566921,7.9044313,0.76295316,0.44281384,0.10944678,0.23704681,0.55718619,0.12760003,149.67674,86.871559,21.471352,46.504025,109.3092,25.032671,0.5,1,2.1199999,-2.1199999,0.31084907,0.4245283,0.63573736,0.10944678,0.10944678,0.36426264,0.89055324,0.25481585,124.71944,21.471352,21.471352,71.461319,174.70941,49.989971,4,0,2,0.31084907,0.4245283,0,1.6294,18.01075,7.7454643,27.844185,43.824806,8.8215923,0,0,0,113.21043,0,5.41085,23.862217,0,52.217567,3.9819686,0,113.21043,26.185041,0,49.330002,0.61744827,4.9068904,2.7862487,7.2895646,196.18077,280.81302,0,0,0,0,126.26711,14.708499,32.816418,197.278,311,17,70,0.38831693,0,0.010286512,0,0,0,0,0,0,0,0,0.39860344,1,positive
457,c1ccccc1C=C,Styrene,Source Mulliner_Liew,19.414345,1,1,0,0,0,0,6,0,16,0,0,8,8,16,1,0,0,8,0,0,8,0,0,0,0,0,2.199559,-2.1959975,-0.64858115,0.69801801,2.1236959,-2.0002017,-0.53807992,0.80591482,2.3199019,-1.8503281,-0.49986199,0.85431087,2.4764919,8.745656,1,0.125,6,16,1,8,2,1,0.125,9,0,5.8199911,4.6712084,4.6712084,5.8199911,3.9318516,2.6076071,2.6076071,3.9318516,0,0,0.60614592,5,0,-0.75875127,-0.38896421,0.079684861,1.9475937,-0.55613577,-0.26386139,0.16445385,2.1311169,-0.40214309,-0.21605732,0.19305076,2.2713077,6.125,3.1111112,1.8,3.8629739,1.8101918,0.97422338,0.87409049,0,0,1,0,3.0818,-2.48157,3.6039026,0,1,7,1,1,1,0,1.228,-1.228,0.47875917,-0.47875917,0.13021897,0.20497927,0,34.123089,0,0,0,0,0,2.2085397,95.830688,0,0,0,0,0,1,0.74180925,0,0,0.25819075,0,132.16232,98.03923,0,0,34.123089,0,0.40000001,0.66666669,1.228,-1.228,0.12214984,0.24429968,0.83125848,0.72509843,0.16874149,0.16874149,0.27490157,0,109.86105,95.830688,22.301268,22.301268,36.331627,0,3,0,1,0.12214984,0.24429968,1,2.3296001,0,0,0,0,3.185575,0,0,88.215919,17.643185,32.100792,3.6533,0,0,0,3.185575,0,88.215919,17.643185,32.100792,0,0.8112781,4,2.0596514,5.6422834,132.16232,171.8266,0,0,0,0,126.46796,0,0,104.152,64,7,34,0.29005221,0,0.0061062989,0,0,0,0,0,0,0,0,0.29615849,1,positive
458,S(=O)(=O)(Nc1ncccc1)c1ccc(N\N=C/2\C=C(C(O)=O)C(=O)C=C\2)cc1,Sulfasalazine,Source Liew,52.325104,0,0,3,5,7,0,12,0,42,4,11,28,14,78.506073,1.8691922,0,0,18,0,0,14,0,4,5,0,1,1.3801115,-2.3330562,-0.63000792,0.71746713,2.4264545,-2.431891,-0.5634039,0.7732957,2.4104154,-1.9923071,-0.4835954,0.85413158,2.7683034,26.336899,6,0.2,12,44,5,30,3,6,0.2,27,0,20.148054,15.050232,9.850853,11.819627,13.348174,9.3836956,5.0980763,7.3409014,0,0,0.8461833,16,0,-0.87272215,-0.45362526,0.10921612,2.4305019,-0.94346178,-0.40814891,0.15484875,2.4874969,-0.40481591,-0.21086127,0.21838388,2.7310727,22.68,10.346939,6.4975009,16.277859,7.3276615,4.5578914,4.2599516,9,3,1,0,3.651,-3.75003,10.190364,0,1,19,1,3,5,1,6.8829999,-6.8839998,2.4266169,-2.4266169,0.12343349,0.18131384,42.399921,64.44635,0,27.183142,10.324173,18.893101,0,61.274521,53.510628,34.546043,13.296394,0,27.133842,13.450116,0.80952471,0.55452853,0.11074648,0.19047527,0.44547147,0.079728797,296.65701,203.21155,40.583958,69.801231,163.24669,29.217274,0.5,1,6.8829999,-6.8839998,0.2102281,0.10996514,0.54387343,0.58713388,0.24130008,0.45612657,0.41286615,0.21482651,199.3069,215.16003,88.426399,167.15134,151.29819,78.724937,8,1,3,0.2102281,0.10996514,1,1.8002,0,115.44027,54.365173,25.385227,0,21.399317,0,193.64619,0,5.0846677,10.2411,95.896118,33.448536,26.935961,3.185575,39.377895,193.64619,16.189823,6.6407428,137.82001,0.38983503,5.9068904,3.8178589,9.2752714,366.45822,470.81879,60.687061,0,0,17.496246,191.47714,51.162743,105.31715,398.39899,2428,42,144,0.21629107,0,0.14865243,0,0.1,0,0,0,0,0,0,0.4649435,1,positive
459,Fc1cc\2c(NC(=O)/C/2=C/c2[nH]c(C)c(C(=O)NCCN(CC)CC)c2C)cc1,Sunitinib,Source Liew,63.284412,0,0,2,3,3,0,11,0,56,3,6,29,21,88.72242,1.5843289,0,0,22,0,1,27,0,4,2,0,0,1.5433013,-2.681778,-0.48516566,0.49014807,2.5754809,-2.7913547,-0.35873443,0.56929249,2.5205898,-2.3993621,-0.26473621,0.68735892,2.8499737,36.595589,7,0.22580644,11,58,3,31,7,8,0.25806451,44,0,21.129028,17.279503,14.137828,15.430357,13.849774,9.8790646,6.7295976,8.351737,0,0,0.72914791,15,0,-0.85954738,-0.39910302,0.010490202,2.6894245,-1.1614857,-0.27644539,0.12266264,2.7318184,-0.52169383,-0.1759772,0.15979221,2.9712179,23.658689,10.543388,5.4375181,17.458506,7.6895647,3.9314985,4.629252,6,3,1,0,2.734,-4.0560999,11.173675,0,1,16,1,3,7,0,4.7810001,-4.7820001,2.3590207,-2.3590207,0.10895856,0.15165101,127.30001,28.178175,9.0208454,25.857038,0,25.899061,0,115.10816,37.495354,0,0,11.908636,27.133842,0.41067299,0.83994532,0.47036767,0.096625052,0.16005467,0.52963233,0.063429616,342.95959,192.05667,39.453152,65.352211,216.25513,25.899061,0.46666667,0.875,4.7810001,-4.7820001,0.14975947,0.16938519,0.66047376,0.26538688,0.083532177,0.33952627,0.73461312,0.25599408,269.67923,108.3606,34.107174,138.63257,299.9512,104.5254,8,0,3,0.14975947,0.16938519,1,3.33494,18.01075,31.652632,49.768764,73.758316,38.932438,0,0,56.115128,17.643185,151.02092,11.32886,47.724434,18.084427,43.917297,15.07022,23.953074,52.929554,101.91907,133.30406,77.230003,0.3796615,5.9541965,3.702301,9.4062195,408.3118,546.50366,27.133842,0,0,17.047728,311.9281,25.899061,44.181568,398.48199,2452,46,150,0.064524345,0,0.44901034,0,0.5,1,1,0,0,0,1,2.0135348,1,positive
460,n1c2c(CCCC2)c(N)c2c1cccc2,Tacrine,Source Mulliner_Liew,34.4151,1,1,0,0,1,0,10,0,29,1,2,15,13,37.472763,1.2921642,0,0,13,0,0,14,0,2,0,0,0,1.778096,-2.6393843,-0.58502841,0.59993923,2.6042936,-2.5500865,-0.46015286,0.711649,2.7096522,-2.3851342,-0.38255352,0.80871958,2.8660018,15.964898,0,0,11,31,0,17,2,0,0,20,0,10.250712,8.6623917,7.6378284,8.5436058,7.3601732,5.5203457,4.7844572,5.9663267,0,0,0.68297124,7,0,-0.80916327,-0.41988534,0.044248618,2.5268776,-1.3345171,-0.28637826,0.15034877,2.6550434,-0.52265352,-0.19184518,0.22830662,2.8186338,10.173011,4.1076388,1.7439446,7.2818041,2.8627274,1.1889281,1.3897214,2,2,1,0,2.4430001,-2.7831099,6.1108861,1,1,16,1,3,1,0,2.2639999,-2.2639999,0.89856797,-0.89856797,0.13793764,0.33549169,49.730728,23.761095,17.238026,0,0,0,0,49.268696,36.764713,0,0,0,5.6825762,6.6511192,0.93477583,0.52019399,0.065224186,0.065224186,0.47980598,0,176.76326,98.367104,12.333695,12.333695,90.729851,0,0.42857143,0.75,2.2639999,-2.2639999,0.17667845,0.3975265,0.80818689,0.33613366,0.065224186,0.1918131,0.66386634,0.12658891,152.82568,63.561852,12.333695,36.271271,125.5351,23.937576,4,0,3,0.17667845,0.3975265,1,2.69574,32.897186,16.78553,0,0,5.9423227,37.736813,0,75.289841,37.736813,2.7567475,6.2797399,0,16.78553,0,5.9423227,7.4738488,178.94354,0,0,38.91,0.61261392,5.0874629,2.553652,7.5372267,189.09695,290.30359,5.6825762,0,0,17.742489,150.98369,0,23.425066,198.269,326,25,82,0.10739113,0,0.063599363,0,0,0,0,0,0,0,0,0.1709905,1,positive
461,O(C[C@@H](O)CNC(C)(C)C)c1ccc(NC(=O)NC2CCCCC2)cc1,Talinolol,Source Mulliner_Liew,62.910168,0,0,4,5,4,0,6,0,59,4,8,26,19,84.662598,1.4349593,0,0,20,0,0,33,0,3,3,0,0,1.552214,-2.7843323,-0.51153266,0.55566233,2.7297182,-2.8412073,-0.4857564,0.57630765,2.832135,-2.5288789,-0.3740465,0.66968811,2.984834,40.929832,7,0.25925925,6,60,1,27,7,10,0.37037036,53,0,18.993353,16.177559,13.413849,14.164926,12.315482,9.5517111,6.9543605,7.7659864,1,0,0.69079769,17,0,-0.84483963,-0.3638964,0.081644222,2.6680565,-1.1647514,-0.30066961,0.12460154,2.7198379,-0.52670264,-0.20733939,0.14772448,2.9120193,22.29081,11.111111,9.6771364,18.747438,9.2765541,8.037035,6.6889091,6,4,1,0,3.0220001,-3.4957399,10.338196,0,1,12,1,2,10,0,4.3889999,-4.3899999,2.4231434,-2.4231434,0.13236405,0.16022061,112.61094,62.437828,8.6190128,17.238026,10.324173,0,17.440542,122.66528,26.103939,0,0,13.566921,0,10.68197,0.8705126,0.43072692,0.060367379,0.12948737,0.56927311,0.06911999,349.67502,173.01811,24.24889,52.013607,228.67053,27.764715,0.47058824,0.8888889,4.3889999,-4.3899999,0.15721121,0.20501138,0.7160359,0.18240124,0.060367379,0.2839641,0.81759876,0.22359672,287.62347,73.268509,24.24889,114.06516,328.42014,89.816261,9,0,2,0.15721121,0.20501138,1,3.2686,72.406616,22.840708,10.450618,39.365837,0,0,0,70.572739,94.342026,131.84044,10.47269,23.862217,36.385113,36.0215,15.694046,20.767498,164.91476,44.195793,99.978043,82.620003,0.40176207,5.7548876,3.9000938,9.0455046,401.68863,526.20612,16.070677,0,0,11.365152,303.17593,17.440542,46.685326,363.50198,2175,31,126,0.1027742,0,0.35568491,0,0.3,0,0,0,0,0,0,0.75845909,1,positive
462,Oc1cc(ccc1)[C@@H]([C@H](CN(C)C)C)CC,Tapentadol,Source Mulliner_Liew_Chen,41.878239,0,0,1,2,2,0,6,0,39,1,3,16,14,48.785793,1.2509178,0,0,14,0,0,23,0,1,1,0,0,2.5201724,-2.7388082,-0.25906774,0.26952311,2.6729524,-2.7302547,-0.20350692,0.30633664,2.7636218,-2.4734976,-0.068154983,0.37877405,2.9362879,27.12376,5,0.3125,6,39,0,16,8,5,0.3125,33,0,12.129392,10.772742,9.878315,10.552042,7.5409126,5.978591,4.5443292,5.4006133,2,0,0.63109785,8,0,-0.86359841,-0.33227473,-0.061114106,2.6709046,-0.9543696,-0.25079823,0.01914583,2.7729599,-0.52781254,-0.12482797,0.047604572,2.9178023,14.0625,6.6666665,4.4236112,12.021921,5.6353893,3.7077601,4.2342629,2,1,1,0,3.3840001,-2.3898301,6.8732309,0,1,6,1,1,5,0,2.086,-2.086,1.1239209,-1.1239209,0.19335294,0.32015041,89.969276,25.520063,0,0,10.324173,0,0,81.897041,62.005161,0,0,0,0,7.7675405,0.93480068,0.54659063,0.027992826,0.065199301,0.45340937,0.037206471,259.39154,151.66974,7.7675405,18.091713,125.81351,10.324173,0.5,1,2.086,-2.086,0.21572387,0.38830298,0.71976179,0.21260993,0.027992826,0.28023824,0.78739005,0.2522454,199.72183,58.995697,7.7675405,77.761414,218.48755,69.993874,4,0,1,0.21572387,0.38830298,0,3.0834999,25.385227,3.1243138,0,18.439579,7.5963712,65.794373,4.4107962,70.572739,18.868406,71.895454,6.8856802,0,28.509541,4.4107962,12.839799,0,89.441139,18.439579,132.44641,23.469999,0.54356444,5,2.8484273,7.7130194,277.48325,350.72849,0,0,0,0,241.04195,0,13.566921,221.34399,448,21,74,0.29012093,0,0.037737601,0,0,0,0,0,0,0,0,0.32785854,1,positive
463,P(CCOCC)(CCOCC)CCP(CCOCC)CCOCC,Technetium tc 99m tetrofosmin,Source Mulliner_Liew,68.819717,0,0,3,4,4,0,0,0,64,0,4,24,18,86.064224,1.3447535,0,0,18,0,0,40,0,0,4,2,0,4.2140741,-2.6969478,-0.15913625,0.055688195,2.6788099,-2.6717889,0.026863819,0.123,2.8102109,-2.383482,0.1057,0.10710008,3.0219893,62.612282,19,0.82608694,0,63,0,23,15,19,0.82608694,63,0,17.882622,18.215769,13.899495,13.899495,11.777917,13.329928,5.3284273,5.3284273,0,0,0.69041014,13,0,-0.82384008,-0.32813185,-0.1043118,2.7908869,-0.88023061,-0.19271269,-0.037,2.8853607,-0.52063161,-0.097367786,-0.054299999,3.0624435,24,19.326389,16.2624,27.518478,22.292767,18.839201,25.560959,4,0,1,0,-0.168,-0.79233998,11.134774,0,1,0,1,0,19,1,3.2420001,-3.2420001,2.0200393,-2.0200393,0.05329543,0.18836623,221.97961,68.246178,20.475479,0,0,0,0,115.87801,20.443653,0,0,0,0,10.015024,0.97808713,0.32018498,0.021912895,0.021912895,0.67981499,0,447.02292,146.33669,10.015024,10.015024,310.70126,0,0.46153846,0.85714287,3.2420001,-3.2420001,0.086366437,0.17273287,0.671579,0.066713288,0.066713288,0.32842097,0.93328673,0.26170769,306.9371,30.490503,30.490503,150.10085,426.54745,119.61034,7,1,0,0.086366437,0.17273287,1,4.0962,0,0,43.99955,263.64551,0,0,0,0,0,180.60121,10.9014,43.99955,0,0,0,0,0,263.64551,180.60121,64.099998,0.40168962,5.523562,3.5754223,8.8910675,457.03796,553.96344,10.015024,0,0,0,398.07565,20.475479,10.015024,382.46201,1650,25,94,0.32719007,0,0.0092087258,0,0.6,1,0,0,1,0,1,1.9363987,0,negative
464,OCc1cc\2c(N=C/C/2=C\NN\C(=N\CCCCC)\N)cc1,Tegaserod,Source Liew,49.798241,0,0,2,4,3,0,6,0,45,4,7,22,14,67.481827,1.4995961,0,0,16,0,0,23,0,5,1,0,0,1.605953,-2.6158631,-0.57089621,0.6315431,2.5644698,-2.7109425,-0.51833248,0.64456499,2.7008522,-2.3705971,-0.43254411,0.80187458,2.8105493,27.12376,7,0.30434781,6,46,3,23,6,8,0.34782609,37,0,15.786246,12.841276,9.9222851,10.957819,10.740713,7.5412626,5.1260443,6.2315116,0,0,0.70547146,15,0,-0.85794312,-0.40294513,0.084621981,2.441478,-1.3712473,-0.32389969,0.097917035,2.533031,-0.53013802,-0.2012604,0.19444515,2.7347956,18.340265,9.9881096,5.8641977,13.33299,7.1415386,4.1425843,4.328094,6,5,1,0,2.1459999,-3.18856,8.6940622,0,1,12,1,2,8,0,4.4629998,-4.4629998,2.1253531,-2.1253531,0.098735124,0.18369469,89.489708,60.039318,0,34.476051,26.005747,0,0,35.419662,48.405209,0,0,3.8753545,15.240507,14.418659,0.81812561,0.35849136,0.10243608,0.18187442,0.64150864,0.079438344,267.82996,117.35939,33.534519,59.540268,210.01083,26.005747,0.46666667,0.875,4.4629998,-4.4629998,0.12323549,0.19045486,0.57569182,0.2793847,0.10243608,0.42430815,0.72061533,0.32187209,188.46436,91.462227,33.534519,138.90585,235.90799,105.37133,8,1,2,0.12323549,0.19045486,1,2.1012001,94.058868,1.8990928,17.214357,18.439579,6.37115,33.57106,0,73.329483,56.605217,57.009022,9.0984602,0,58.956287,35.776459,6.37115,38.839512,147.67538,20.338671,50.540371,95.029999,0.4530769,5.523562,3.644762,8.5694399,327.37021,427.22351,11.365152,0,0,36.584568,200.24208,35.981079,61.516644,301.39398,1306,28,104,0.055474967,0,0.28725469,0,0,0,0,0,0,0,0,0.34272966,1,positive
465,S1[C@H]2N([C@@H](C(O)=O)C1(C)C)C(=O)[C@@]2(OC)NC(=O)[C@H](C(O)=O)c1ccsc1,Temocillin,Source Mulliner_Liew,53.776276,0,0,3,5,7,0,5,0,45,5,12,27,13,84.423256,1.8760723,0,0,16,0,0,18,0,2,7,0,2,1.8042548,-2.6546085,-0.53364229,0.46989572,2.8763461,-2.9245372,-0.50972736,0.42503887,2.7579157,-2.4157484,-0.31096029,0.65031081,3.1388211,32.625725,6,0.20689656,5,47,4,29,5,7,0.24137931,38,0,20.145901,16.296474,9.9641018,10.740123,12.56422,9.7425146,3.8927345,4.5158553,4,0,0.89584053,11,0,-0.81931603,-0.47302976,0.048524726,2.7826412,-1.1652402,-0.40654221,0.060508821,2.7127101,-0.53863299,-0.23103583,0.21722279,3.0378551,21.702734,7.679584,3.4380164,19.185225,6.7550578,3.012974,4.7999001,9,3,1,0,1.235,-3.2023599,9.8544865,0,1,13,1,3,6,1,6.4359999,-6.4359999,3.2455904,-3.2455904,0.087435327,0.10701349,59.120747,29.857702,8.2679825,28.379631,33.597878,42.366531,0,39.703896,12.254904,48.222549,0,0,54.267685,18.175728,0.60341591,0.46129805,0.19358756,0.39658412,0.53870195,0.20299657,225.8074,172.62476,72.443413,148.40782,201.59047,75.964409,0.45454547,0.83333331,6.4359999,-6.4359999,0.10239279,0.10177129,0.43868375,0.41390625,0.24639304,0.56131625,0.58609372,0.3149232,164.16214,154.89001,92.204025,210.05309,219.32521,117.84906,6,0,3,0.10239279,0.10177129,0.66666669,0.52209997,18.01075,29.132809,112.77785,50.770454,3.185575,35.383869,4.4107962,49.275204,0,130.14926,9.6307297,106.44875,3.1243138,68.781204,13.925467,0,49.275204,26.008495,165.53313,133.24001,0.40063059,5.8579812,3.286077,9.2477503,374.21524,462.64816,29.637598,0,0,5.6825762,205.16641,55.316059,89.58786,414.45898,1720,47,150,0.045148544,0,0.12526186,0,0,0,0,0,0,0,0,0.17041041,0,negative
466,Clc1cc2c(n(C(=O)N)c(O)c2C(=O)c2sccc2)cc1,Tenidap,Source Mulliner_Liew,40.327137,0,0,2,2,3,0,14,0,30,2,5,21,13,58.619537,1.9539845,0,0,14,1,0,9,0,2,3,0,1,1.8363352,-2.1578298,-0.59250975,0.67335933,2.2995563,-2.4806621,-0.47139722,0.87049967,2.4179606,-1.8204021,-0.39946055,0.95340997,2.6347113,15.774863,3,0.13043478,15,32,2,23,2,3,0.13043478,15,0,15.1459,12.111014,7.4641018,8.8614426,10.002908,7.1711521,3.6933756,5.2079082,0,0,0.88950878,8,0,-0.79976517,-0.43744132,0.1072408,2.4238636,-1.3704551,-0.30116293,0.31565952,2.5536585,-0.43427128,-0.20458873,0.37649804,2.7513416,15.879017,6.2456746,2.8125,12.527514,4.8647509,2.1691754,2.9020586,5,3,1,0,3.161,-4.4663901,8.1955671,0,1,15,1,3,3,0,3.941,-3.9419999,1.941366,-1.941366,0.16820751,0.18093434,10.993672,30.235022,0,58.406693,10.324173,0,17.440542,40.949314,54.091755,14.230966,0,13.566921,13.566921,14.418659,0.75085878,0.54209626,0.14934875,0.24914119,0.45790374,0.099792436,208.90742,150.82454,41.552502,69.317215,127.4001,27.764715,0.5,1,3.941,-3.9419999,0.18802334,0.20294267,0.65849984,0.69168127,0.14934875,0.34150016,0.3083187,0.19215143,183.21088,192.44278,41.552502,95.013763,85.78186,53.461262,4,1,3,0.18802334,0.20294267,1,3.2196,58.282413,12.41666,0,0,28.406193,0,3.5006065,108.74903,0,99.103149,8.1345701,47.724434,27.284319,0,12.859183,37.614288,104.03193,10.517568,70.426331,85.32,0.48250595,5.523562,2.8900461,8.5326424,278.22464,360.59903,27.133842,0,0,17.742489,165.99057,38.848595,58.443253,320.75598,831,35,114,0.071707033,0,0.10028107,0,0,0,0,0,0,0,0,0.1719881,1,positive
467,P(OCOC(OC(C)C)=O)(OCOC(OC(C)C)=O)(=O)CO[C@@H](Cn1c2ncnc(N)c2nc1)C,Tenofovir disoproxil fumarate,Source Mulliner_Liew,70.593788,0,0,2,4,9,0,9,0,65,1,10,35,11,118.70765,1.8262714,0,0,19,0,0,30,0,5,10,1,0,1.8435419,-2.5549762,-0.26024449,0.12410863,2.6602898,-2.5779774,-0.20301741,0.30828664,2.691237,-2.3331041,0.048694763,0.14621702,2.8600895,61.842209,13,0.3611111,10,66,2,36,8,17,0.47222221,54,0,26.009861,21.005507,13.215178,13.861443,16.486691,12.294204,3.7949996,3.9616663,1,0,0.84016275,16,0,-0.82630622,-0.34645531,-0.052639734,2.6406748,-1.3347349,-0.27482152,-0.0077618663,2.6662734,-0.52238858,-0.13391344,-0.054299999,2.8620191,31.219135,15.421075,11.509421,27.163559,13.360497,9.9407091,10.369104,15,2,0,2,0.98053998,-3.2841001,12.502677,1,1,10,0,2,13,3,7.875,-7.8740001,4.1654811,-4.1654811,0.10258298,0.07978335,73.790649,77.722656,73.426613,53.593109,16.471806,0,55.583958,93.738388,15.729136,0,0,26.379671,6.6511192,39.652622,0.72831166,0.34191355,0.13643326,0.27168834,0.65808642,0.1352551,388.00055,182.15094,72.683411,144.73918,350.58878,72.055763,0.5,1,7.875,-7.8740001,0.15771429,0.11430023,0.46100691,0.16595824,0.16595824,0.53899312,0.83404177,0.37303486,245.59668,88.412552,88.412552,287.14304,444.32718,198.73048,8,1,2,0.15771429,0.11430023,1,2.2318001,55.330952,71.862312,88.24865,64.065315,0,0,0,37.430504,0,249.92148,11.95824,139.0009,52.25568,0,19.405949,6.187367,84.907822,83.671951,181.42955,185.44,0.32256484,6.1699252,3.9076409,9.9787178,532.73975,618.27069,71.746407,0,0,17.742489,222.99585,194.17805,89.488899,519.448,4401,47,170,0.079921208,0,0.42797491,0,0.2,0,3,1,4,1,2,7.7078962,1,positive
468,S(CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)CO)CCC(O)=O)[C@H](CC)C)CCC(=O)N)CC(C)C)C(=O)N[C@@H](Cc1nc[nH]c1)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1nc[nH]c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c2c([nH]c1)cccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1nc[nH]c1)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)CO)C,Teriparatide,Source Liew,619.79877,0,0,3,5,63,0,30,0,580,68,131,289,135,975.80798,1.6824275,0,0,181,0,0,291,0,55,51,0,2,1.2258934,-2.7013485,-0.53886765,0.46620968,2.7017004,-2.8953602,-0.50314474,0.39800784,2.694818,-2.4474363,-0.35563561,0.64184254,2.9500494,386.31723,144,0.48979592,31,585,45,294,8,179,0.60884356,509,0,216.75978,167.32314,115.54876,121.64708,136.32925,97.985207,56.116398,60.700462,34,0,0.77731794,106,0,-0.86279249,-0.39990026,0.075519398,3.5319972,-1.3710467,-0.41330081,0.054200001,3.4457724,-0.53377116,-0.22946739,0.18879943,3.760627,277.32446,153.59291,113.29086,214.11446,118.47333,87.331184,87.774574,106,71,0,3,-12.213,-27.35618,105.75817,0,1,33,0,6,146,6,72.537003,-72.538002,36.147144,-36.147144,0.0078153312,0.010871689,884.54742,406.99173,185.56496,505.40887,574.67554,73.542496,0,336.58401,444.19873,0,39.521236,17.047728,607.77118,140.64139,0.66472667,0.37608588,0.18153946,0.33527333,0.62391412,0.15373385,2802.8169,1585.7643,765.46033,1413.6783,2630.731,648.21808,0.5,1,72.537003,-72.538002,0.0090850191,0.013648019,0.4344537,0.23546295,0.2066687,0.56554633,0.76453704,0.3588776,1831.8719,992.82843,871.41766,2384.6235,3223.667,1513.2058,53,0,6,0.0090850191,0.013648019,1,-15.24041,1068.401,292.71588,1224.6224,334.80951,54.338558,157.72438,0,346.06372,660.39417,664.30737,104.60995,1026.0753,126.51227,927.4856,146.04636,366.58615,1032.7389,450.24265,727.6897,1752.65,0.060459249,9.1996727,6.4329715,16.030169,4216.4956,5297.4272,515.54297,0,0,328.77017,1985.384,671.35938,1161.2335,4117.7852,1529330,430,1374,0.15440194,0,0.99381626,1,0.6,1,0,0,3,1,3,4.7482181,0,negative
469,S1c2c(CCC1)cccc2OC[C@@H](O)CNC(C)(C)C,Tertatolol,Source Mulliner_Liew,50.433826,1,0,0,1,3,0,6,0,45,2,5,20,17,65.036987,1.4452664,0,0,16,0,0,25,0,1,2,0,1,1.7223179,-2.7110965,-0.47113615,0.48251474,2.6437047,-2.8412271,-0.42662984,0.51786852,2.6609683,-2.4449575,-0.30418199,0.65470874,2.90114,32.186176,5,0.23809524,6,46,0,21,7,6,0.2857143,40,0,14.587576,13.425141,10.844935,11.466255,9.455308,8.247016,5.4140668,6.2079082,1,0,0.70830339,11,0,-0.84481704,-0.32908043,-0.047523838,2.6157475,-1.1534348,-0.26536188,0.037777197,2.6835527,-0.52415383,-0.17428805,0.14797783,2.8733764,16.371881,7.3198571,5.3789062,15.670397,6.9893579,5.1270051,5.4763007,3,2,1,0,3.046,-3.38833,8.5055161,0,1,11,1,2,7,0,2.868,-2.869,1.5474665,-1.5474665,0.13566144,0.25088587,89.888489,53.907059,8.6190128,0,10.324173,0,0,98.786476,24.509808,19.760618,0,0,0,10.408187,0.93443358,0.48533598,0.032916069,0.065566443,0.51466399,0.032650374,295.47147,153.46509,10.408187,20.732361,162.73872,10.324173,0.45454547,0.83333331,2.868,-2.869,0.13947001,0.31369814,0.70639849,0.21866293,0.095409364,0.29360148,0.78133708,0.19819212,223.36591,69.142059,30.168806,92.837914,247.06177,62.669106,6,0,2,0.13947001,0.31369814,0.44999999,2.85267,54.395866,0,6.4686494,56.5994,3.185575,20.41914,0,52.929554,18.868406,137.44101,8.4745502,0,36.385113,19.561485,14.897653,0,90.666367,56.5994,132.19759,41.490002,0.48464775,5.3923173,3.3189929,8.3179398,316.20383,417.11926,2.503756,0,0,0,270.48117,0,21.753254,295.44699,913,26,100,0.37975854,0,0.24321865,0,0.1,0,0,0,0,0,0,0.72297716,0,negative
470,ClC(Cl)C(Cl)Cl,Tetrachloroethane,Source Liew,13.573586,1,1,0,0,0,0,0,0,8,0,0,6,4,12,1.5,0,0,2,4,0,2,0,0,0,0,0,2.9934971,-2.2348058,-0.10175978,0.01105273,2.3770125,-2.290555,0.29445869,0.68949997,2.4017718,-1.9839084,0.26097062,0.58530003,2.6406534,3.8664141,1,0.2,0,7,0,5,3,1,0.2,7,0,5.1547008,5.6902742,1.1547005,1.1547005,2.6427345,2.9519479,0.33333334,0.33333334,0,0,1.326058,3,0,-0.64782149,-0.26175979,-0.1463688,1.5767562,-0.82589507,0.10021715,0.52950001,1.7753901,-0.44199145,0.097464822,0.4253,1.8989403,6,2.2222223,3,14.570714,6.4280481,10.223921,15.610209,0,0,1,0,2.49472,-2.41312,2.9282894,1,1,0,1,0,1,0,1.16,-1.16,0.40703914,-0.40703914,0.33764541,0.25,0,8.5307722,6.5547252,0,0,0,0,0,0,118.32779,0,0,0,0,1,0.88692659,0,0,0.11307342,0,133.41328,118.32779,0,0,15.085497,0,0.33333334,0.5,1.16,-1.16,0.5,0.25,0.063942447,0.88692659,0.88692659,0.93605757,0.11307342,0.04913098,8.5307722,118.32779,118.32779,124.88251,15.085497,6.5547252,2,1,0,0.5,0.25,1,2.5938001,0,0,10.081718,0,0,0,0,0,0,156.59457,3.0987999,0,0,0,10.081718,0,0,0,156.59457,0,0.85240519,3.321928,1.5655962,4.7883415,133.41328,126.57817,0,0,0,0,118.32779,13.661906,0,167.84999,29,4,22,0.47729889,0,0.0012894509,0,0,0,0,0,0,0,0,0.47858834,1,positive
471,OC1=C2[C@H](C[C@@H]3[C@@](O)(C(=O)\C(=C(/O)\N)\C(=O)[C@H]3N(C)C)C2=O)[C@](O)(c2c1c(O)ccc2)C,Tetracycline,Source Chen,63.339031,0,0,3,4,9,0,6,0,56,9,18,32,18,91.065277,1.6261657,0,0,22,0,0,24,0,2,8,0,0,1.8234035,-2.7802856,-0.57716757,0.59875643,2.8566537,-2.8853588,-0.52659869,0.61954004,2.8283226,-2.5486526,-0.40597397,0.75296837,3.0835359,30.430967,1,0.028571429,6,59,5,35,4,1,0.028571429,48,0,23.911331,17.656586,13.171208,14.333981,14.772521,9.9702549,6.7985473,8.2430353,5,0,0.81553572,11,0,-0.8490414,-0.44156221,0.058751535,3.1256866,-1.3397632,-0.38436088,0.063371599,3.1160879,-0.5243305,-0.2315236,0.18522029,3.3652334,25.103674,8.2936983,3.3703513,19.826143,6.4972134,2.6252315,4.0254588,10,7,1,1,-0.169,-2.39152,10.929849,0,1,22,0,4,2,2,7.0840001,-7.0840001,3.5116575,-3.5116575,0.062193111,0.10923716,59.867096,37.124542,32.396095,8.458519,68.537903,0,0,88.389816,24.509808,0,0,0,47.351883,38.8377,0.61840284,0.49100441,0.21256535,0.38159716,0.50899559,0.16903183,250.74588,199.0892,86.189583,154.72748,206.38416,68.537903,0.45454547,0.83333331,7.0840001,-7.0840001,0.069875777,0.12704687,0.43264493,0.31413007,0.21256535,0.5673551,0.68586993,0.35478973,175.42599,127.37138,86.189583,230.04736,278.10199,143.85779,6,0,4,0.069875777,0.12704687,1,-0.059500001,109.05286,20.187147,75.568619,50.770454,15.192742,76.980125,0,58.172981,18.868406,38.569443,11.02284,71.586647,79.279991,59.592045,26.782297,38.140617,71.797958,17.062834,99.120392,181.62,0.3597711,6.129283,3.1898572,9.7707081,405.47336,544.96692,0,0,0,17.742489,197.30917,38.325089,126.27785,444.44,2350,76,186,0.094117299,0,0.28647855,0,0,0,0,0,0,0,0,0.38059586,1,positive
472,s1cc(nc1)-c1[nH]c2c(n1)cccc2,Thiabendazole,Source Mulliner_Liew_Chen,28.46755,1,1,0,0,3,0,14,0,21,2,5,14,10,34.613014,1.6482387,0,0,10,0,0,7,0,3,0,0,1,1.6332153,-2.1057973,-0.61922735,0.71257299,2.1786013,-1.9491365,-0.53146791,0.80763149,2.3347681,-1.7703822,-0.45683599,0.96069425,2.5249133,13.232449,1,0.0625,15,23,0,16,1,1,0.0625,8,0,9.3804693,8.0832739,5.4641018,6.5520415,6.932653,5.2092581,2.3660254,3.3914115,0,0,0.80351228,7,0,-0.826105,-0.42186159,0.10836491,2.1829083,-0.77721721,-0.30738351,0.20123096,2.334163,-0.4191024,-0.20084983,0.31949422,2.5172088,9.2421875,3.8677685,1.76,6.7740855,2.7600982,1.2303727,1.3355101,3,1,1,0,2.0850599,-3.32867,5.7811561,0,1,15,1,3,1,0,2.0710001,-2.072,1.1196216,-1.1196216,0.15363103,0.30071124,0,45.690971,0,39.570194,0,0,0,43.231785,38.740772,0,0,5.6825762,5.6825762,0.13689101,0.93564779,0.52297646,0.064352222,0.064352222,0.47702351,0,167.23372,93.474602,11.502043,11.502043,85.261162,0,0.42857143,0.75,2.0710001,-2.072,0.13037179,0.27268341,0.70847893,0.56550461,0.063586332,0.2915211,0.43449536,0.22793475,126.63052,101.0759,11.365152,52.105244,77.659859,40.740093,4,0,3,0.13037179,0.27268341,1,2.6863999,0,33.57106,16.78553,0,0,0,0,111.14887,0,31.277687,5.72017,0,33.57106,16.78553,0,9.372942,101.77593,0,31.277687,41.57,0.64206427,5,2.6603594,7.2984648,178.73576,250.46663,5.6825762,0,0,0,143.15338,11.190562,17.047728,201.25301,293,17,76,0.25032568,0,0.063701764,0,0,0,0,0,0,0,0,0.31402743,1,positive
473,S=C1NC(=O)C([C@@H](CCC)C)(CC)C(=O)N1,Thiopental,Source Mulliner_Liew,38.066273,1,0,0,2,3,0,0,0,34,2,5,16,8,55.86134,1.6429806,0,0,11,0,0,18,0,2,2,0,1,2.9150634,-2.7342896,-0.27926844,0.4753935,2.7654853,-2.8214078,-0.19072445,0.398238,2.7918363,-2.4970944,0.0096664941,0.62538415,3.0019798,24.053726,4,0.25,0,34,3,16,8,4,0.25,31,0,12.344935,10.739912,7.6986704,7.9307213,7.4844351,6.0626612,4.0420408,4.119391,1,0,0.76159078,8,0,-0.82587582,-0.31016868,0.085921682,2.6930811,-1.1836727,-0.33413425,0.018506758,2.700995,-0.53245008,-0.10230702,0.17238839,2.9264042,14.0625,5.5576558,2.4882812,12.171379,4.7606764,2.114923,3.6215,4,2,1,0,1.983,-4.6426301,6.6257873,0,1,6,1,1,4,0,2.5,-2.5,1.5347438,-1.5347438,0.15709774,0.20928733,68.246178,13.166624,31.384512,17.238026,25.899061,0,0,17.402626,64.944344,0,0,0,27.133842,0.27378201,0.79936433,0.41309425,0.10315679,0.20063566,0.58690578,0.097478867,212.38231,109.75459,27.407623,53.306686,155.9344,25.899061,0.5,1,2.5,-2.5,0.22759999,0.228,0.56680238,0.22128178,0.22128178,0.43319765,0.77871823,0.21191587,150.59315,58.792133,58.792133,115.09585,206.89687,56.303711,4,0,1,0.22759999,0.228,0.6875,1.3499,36.0215,10.802089,47.724434,0,4.4107962,0,0,0,56.605217,145.17007,6.5680399,47.724434,0,40.432297,0,0,56.605217,10.802089,145.17007,90.290001,0.54356444,5,2.6073875,7.7428861,265.689,318.20633,58.518353,0,0,11.365152,137.85938,39.065685,69.883507,242.343,398,29,78,0.28986549,0,0.039144132,0,0,0,0,0,0,0,0,0.32900962,1,positive
474,Sc1ccccc1,Thiophenol,Source Mulliner_Liew,17.460758,1,1,0,0,0,0,6,0,13,0,0,7,6,17.086166,1.3143204,0,0,6,0,0,6,0,0,0,0,1,2.2149367,-2.1608391,-0.64730853,0.69913566,2.09549,-1.9539098,-0.53807992,0.80591482,2.3198073,-1.8221046,-0.49986199,0.85431087,2.453706,8.839242,0,0,6,13,0,7,2,0,0,7,0,5.112884,4.7283921,3.3867514,4.112884,3.3938468,2.5815041,1.9106836,2.8164966,0,0,0.73359889,4,0,-0.75067276,-0.38731766,0.080324516,1.8406656,-0.54824936,-0.26386139,0.16445385,2.0479934,-0.40709421,-0.1851557,0.19305076,2.1757345,5.1428571,2.34375,1.5,4.4870949,1.9911319,1.236807,1.2763425,0,0,1,0,2.395,-2.4028599,3.4585996,0,1,6,1,1,0,0,1.0319999,-1.0319999,0.42287472,-0.42287472,0.25328302,0.33724061,4.1846013,21.326929,7.7810974,0,0,0,0,24.509808,36.764713,26.362989,0,0,0,0,1,0.72469532,0,0,0.27530465,0,120.93014,87.637512,0,0,33.292629,0,0.25,0.33333334,1.0319999,-1.0319999,0.1744186,0.27325583,0.78199822,0.72469532,0.21800181,0.21800181,0.27530465,0,94.567146,87.637512,26.362989,26.362989,33.292629,0,3,1,1,0.1744186,0.27325583,1,1.9753,0,0,0,0,0,1.5507339,0,88.215919,46.107109,0,3.3694999,0,0,1.5507339,0,0,88.215919,0,46.107109,38.799999,0.86312056,3.8073549,1.7608353,5.2548308,120.93014,150.19107,0,0,0,0,83.227074,31.384512,0,110.18,42,5,30,0.18733953,0,0.0035771669,0,0,0,0,0,0,0,0,0.1909167,1,positive
475,O=C1N[C@@H](CC1)C(=O)N[C@H](Cc1[nH]cnc1)C(=O)N1CCC[C@H]1C(=O)N,Thyrotropin,Source Liew,52.637447,0,0,3,5,6,0,5,0,48,5,11,26,11,82.46093,1.717936,0,0,16,0,0,22,0,6,4,0,0,1.653765,-2.5698705,-0.5603286,0.47128198,2.7361035,-2.8089406,-0.57183427,0.41871709,2.6875494,-2.3084126,-0.34994772,0.6209659,2.9878752,32.502556,7,0.25,5,50,4,28,4,8,0.2857143,41,0,18.681435,14.234162,9.6293917,10.275657,12.452397,8.6221809,4.5865521,4.9494896,3,0,0.80037409,11,0,-0.84625989,-0.42569044,0.061323211,2.7750428,-1.3706203,-0.41123605,0.052047078,2.679472,-0.52477801,-0.24448046,0.17939959,3.0105486,20.727041,9.4674559,5.2992001,14.956237,6.7351375,3.7316318,3.8743196,10,5,1,0,-2.7160001,-1.65224,9.1997843,0,1,15,1,3,7,1,6.0970001,-6.0970001,3.1327512,-3.1327512,0.07881666,0.11751259,105.22505,38.29847,13.703267,43.095066,51.798122,0,0,26.103939,0,0,0,5.6825762,54.267685,7.0617924,0.65585804,0.26971695,0.19410507,0.34414193,0.73028308,0.15003687,226.4258,93.11599,67.012054,118.81017,252.11998,51.798122,0.45454547,0.83333331,6.0970001,-6.0970001,0.093324587,0.13121207,0.44647104,0.21311428,0.21311428,0.55352896,0.78688574,0.3404147,154.13786,73.574715,73.574715,191.09811,271.66125,117.52339,6,0,3,0.093324587,0.13121207,1,-1.80813,68.918686,40.944977,124.1803,18.439579,2.7567475,18.868406,0,33.999886,75.473625,0,8.9316502,95.448868,19.909843,52.80703,14.702654,32.897186,128.34192,39.474712,0,150.28,0.41210872,5.8073549,3.2788389,9.1456223,345.23596,452.77576,54.267685,0,0,29.107641,146.4397,76.588638,94.740479,362.38998,1657,35,134,0.029935572,0,0.12583673,0,0,0,0,0,0,0,0,0.1557723,0,negative
476,s1c(ccc1[C@H](C(O)=O)C)C(=O)c1ccccc1,Tiaprofenic,Source Mulliner_Liew,37.947517,0,0,1,2,3,0,11,0,30,2,5,18,13,46.129311,1.5376437,0,0,14,0,0,12,0,0,3,0,1,1.8471485,-2.4029005,-0.56818724,0.70446527,2.4618351,-2.3638511,-0.48548687,0.8154512,2.5454009,-2.1620402,-0.42391196,0.88949788,2.7276652,17.314484,4,0.21052632,11,31,2,19,3,4,0.21052632,18,0,13.120955,10.607257,8.1188021,9.4138489,8.5922241,6.3326678,4.4760675,6.0436769,1,0,0.78439039,10,0,-0.76031643,-0.41017172,0.093022972,2.3311908,-0.87402099,-0.28675479,0.18280058,2.4525688,-0.50022584,-0.22070429,0.22951338,2.6413374,14.409972,6.43787,3.5261707,11.190516,4.9190769,2.6620533,3.058167,3,1,1,0,2.9649999,-3.64992,7.2781186,0,1,11,1,2,4,0,3.105,-3.105,1.4624393,-1.4624393,0.18182386,0.22622594,19.270084,29.857702,0,28.219137,10.324173,14.708499,0,4.1846013,108.71661,0,0,0,27.133842,7.7675405,0.76043838,0.59077984,0.13950387,0.23956163,0.40922016,0.10005777,190.24812,147.8026,34.901382,59.934055,102.37959,25.032671,0.5,1,3.105,-3.105,0.21223833,0.20933977,0.7266289,0.59482867,0.13950387,0.27337107,0.40517136,0.1338672,181.78961,148.81554,34.901382,68.39257,101.36665,33.491192,5,1,2,0.21223833,0.20933977,1,3.1672001,0,13.433075,23.862217,25.385227,29.764593,0,4.4107962,123.50229,0,64.603706,7.0244298,47.724434,0,25.385227,10.313173,0,123.50229,13.433075,64.603706,54.369999,0.52150291,5.2479277,3.1100268,8.0252266,250.18219,331.86664,13.566921,0,0,0,172.61481,23.167019,40.700764,260.31299,638,25,90,0.068737306,0,0.067300998,0,0,0,0,0,0,0,0,0.1360383,1,positive
477,O=C1CC=2C[C@H]([C@H]3[C@@H]4CC[C@@](O)(C#C)[C@]4(CC[C@@H]3C=2CC1)C)C,Tibolone,Source Mulliner_Liew,57.234203,0,0,2,2,2,0,0,0,51,1,3,23,20,60.449089,1.1852763,0,0,21,0,0,28,0,0,2,0,0,1.6291245,-2.9103861,-0.47938561,0.45029622,2.947612,-2.8395758,-0.43428719,0.44829977,3.0116467,-2.6556234,-0.33104506,0.62800169,3.1959236,31.567797,0,0,0,54,2,26,3,1,0.03846154,51,1,16.405413,14.399068,13.543606,14.405413,10.893796,9.3207254,8.8929939,9.8164454,6,0,0.6743778,11,0,-0.79310793,-0.37441191,0.013098451,3.2561116,-0.88826102,-0.29222116,0.012569266,3.3377113,-0.53631938,-0.19714376,0.13786088,3.4870589,16.467455,5.5,2.2171831,14.352071,4.7619047,1.9100529,2.9714432,2,1,1,0,2.971,-4.5646,9.0858717,0,1,21,1,4,1,0,2.1789999,-2.1789999,1.4147505,-1.4147505,0.14943047,0.26576257,128.30266,0,12.723906,0,10.324173,0,0,52.207878,57.720928,25.854858,0,0,13.566921,7.7675405,0.89736849,0.50934839,0.069162443,0.10263154,0.49065158,0.033469092,276.81024,157.11813,21.334461,31.658634,151.35074,10.324173,0.45454547,0.83333331,2.1789999,-2.1789999,0.22028454,0.31206974,0.85562813,0.21854684,0.083481811,0.14437188,0.78145319,0.060890075,263.93463,67.414894,25.751541,44.534233,241.05397,18.782692,6,1,4,0.22028454,0.31206974,0,3.8826079,25.385227,5.6876111,23.862217,17.030573,49.131367,6.37115,0,0,150.94725,66.652031,9.0492802,23.862217,25.385227,17.643185,23.401724,0,150.94725,37.175793,66.652031,37.299999,0.46357921,5.7004399,3.0602455,8.7733479,308.46887,463.3204,13.566921,0,0,0,243.75304,8.458519,27.133842,312.453,1036,49,136,0.26354352,0,0.12256765,0,0.4,0,0,0,0,0,0,0.78611118,0,negative
478,Oc1c2c(C[C@@H]3C(C(=O)[C@@]4(O)[C@@H](C3)[C@H](N(C)C)C(=O)/C(=C(/O)\N)/C4=O)=C2O)c(N(C)C)cc1NC(=O)CNC(C)(C)C,Tigecycline,Source Liew,88.96093,0,0,3,5,10,0,6,0,81,10,20,42,24,130.90607,1.6161244,0,0,29,0,0,39,0,5,8,0,0,1.6576426,-2.7711115,-0.37977561,0.40744942,2.8425448,-2.8852434,-0.30506498,0.38939375,2.7786145,-2.5349846,-0.16196045,0.54276317,3.0728772,51.087074,5,0.11111111,6,84,6,45,5,7,0.15555556,72,0,31.634945,24.824347,18.930721,20.066031,19.322016,13.582373,8.2085609,9.5570965,4,0,0.77151126,16,0,-0.84908533,-0.41507542,0.00039282991,3.1801155,-1.3397639,-0.36477816,0.028430762,3.1780879,-0.52356601,-0.17387562,0.13434316,3.4324844,34.865185,12.654321,6.2399998,27.788609,10.027045,4.9243679,6.6342292,13,8,0,3,0.017000001,-3.2063899,15.031704,0,1,22,0,4,7,3,8.9589996,-8.9589996,4.3424449,-4.3424449,0.055079557,0.085904069,126.28205,48.557899,49.473629,17.077532,71.163261,0,0,181.06386,0,0,0,0,60.918804,31.343943,0.72105938,0.4665224,0.15747695,0.27894062,0.5334776,0.12146368,422.45499,273.3266,92.262749,163.42601,312.55438,71.163261,0.5,1,8.9589996,-8.9589996,0.06351155,0.10045764,0.46123251,0.1859332,0.15747695,0.53876746,0.81406677,0.38129053,270.22736,108.93473,92.262749,315.65363,476.94626,223.39087,8,0,4,0.06351155,0.10045764,0.5714286,0.35657001,104.8027,43.45668,99.430832,69.21003,15.192742,161.6429,0,22.886612,18.868406,110.73497,15.4957,95.448868,53.894768,80.727112,26.782297,61.66486,55.379993,40.761196,231.56679,205.75999,0.29071587,6.4918532,3.7879663,10.514056,585.88098,759.10492,13.566921,0,0,23.425066,341.81512,51.27462,137.64301,585.65796,5641,88,234,0.13183124,0,0.73408496,1,0.7,1,0,0,0,0,2,1.5659162,1,positive
479,S[C@@H](C(=O)NCC(O)=O)C,Tiopronin,Source Mulliner_Liew,21.207136,1,1,0,0,3,0,0,0,19,3,6,10,3,35.816769,1.8850931,0,0,5,0,0,9,0,1,3,0,1,3.33255,-2.4445486,-0.50716114,0.4580768,2.4785366,-2.6661837,-0.49031138,0.39181513,2.4363699,-2.1715407,-0.30409038,0.58493263,2.7612586,14.694863,3,0.33333334,0,18,2,9,4,4,0.44444445,16,0,8.1462641,6.3898082,3.284457,3.4391575,4.536581,3.229584,1.2195787,1.3189319,1,0,0.88439244,6,0,-0.81606197,-0.43545324,0.10140596,2.0494955,-1.163349,-0.46081209,0.03709016,1.9785734,-0.49377435,-0.21898718,0.19586377,2.3118591,10,4.7603307,5.5308642,9.1549568,4.3110976,4.9646544,3.9467912,4,2,1,0,0.0070000002,-1.07462,3.9264419,0,1,0,1,0,3,0,2.9300001,-2.9300001,1.4215156,-1.4215156,0.19626383,0.24327923,12.796158,13.427169,20.973423,8.6190128,23.273705,14.708499,0,18.747677,0,0,26.362989,0,27.133842,7.9044313,0.58021402,0.4607667,0.20143086,0.41978601,0.53923333,0.21835515,100.92643,80.148941,35.038273,73.020477,93.797966,37.982204,0.5,1,2.9300001,-2.9300001,0.22491467,0.24914676,0.29963794,0.35298854,0.35298854,0.70036209,0.64701146,0.34737355,52.12109,61.40126,61.40126,121.82581,112.54564,60.424553,3,1,0,0.22491467,0.24914676,1,-0.49450001,18.01075,13.004248,50.500389,43.824806,0,0,0,0,46.107109,33.326015,3.9094501,47.724434,0,43.395977,2.7759552,0,0,31.443827,79.433128,105.2,0.68007702,4.1699252,2.5111432,6.2897353,173.9469,184.53008,13.566921,0,0,5.6825762,53.892555,59.042542,46.383339,163.19701,136,9,40,0.20806637,0,0.0016917699,0,0,0,0,0,0,0,0,0.20975815,1,positive
480,O=C1C=C2CC[C@H]3[C@@H]4C[C@@H](C)[C@H](C(=O)CN5CCN(CC5)c5nc(nc(N6CCCC6)c5)N5CCCC5)[C@]4(CC=C3[C@]2(C=C1)C)C,Tirilazad,Source Liew,109.75723,0,0,3,4,5,0,6,0,98,0,5,46,33,134.88768,1.3764049,0,0,38,0,0,52,0,6,2,0,0,0.88363904,-2.8394606,-0.48788479,0.44372484,2.9180958,-2.887126,-0.42494813,0.49921232,2.9891975,-2.5745616,-0.29390854,0.62491524,3.1757925,69.322762,6,0.11320755,6,105,5,53,4,6,0.11320755,94,0,31.630817,28.216745,24.716969,25.907202,22.225151,18.265976,13.44643,14.763222,6,0,0.69407123,21,0,-0.84081018,-0.39024898,-0.013179213,3.3829486,-0.99140066,-0.32071757,0.041447092,3.4424989,-0.53773975,-0.20267649,0.12330633,3.6260316,33.161266,13.278463,6.0813794,27.484497,10.957326,5.0031333,6.5468826,8,0,0,2,4.2220001,-8.7714796,17.933455,0,1,42,0,8,10,3,7.2540002,-7.2540002,2.8965394,-2.8965394,0.071521342,0.10209472,309.73587,43.050026,22.381124,16.917038,15.681574,0,0,112.86799,66.422241,0,0,11.365152,27.133842,0,0.91338795,0.34815368,0.061543752,0.086612016,0.65184635,0.025068264,571.37427,217.78923,38.498993,54.180569,407.76562,15.681574,0.47619048,0.90909094,7.2540002,-7.2540002,0.099255584,0.11552247,0.61452377,0.16655709,0.10778572,0.38547626,0.83344293,0.27769053,384.41833,104.19059,67.42588,241.13654,521.36426,173.71066,11,1,8,0.099255584,0.11552247,0.5869565,5.4583001,9.372942,48.070595,47.724434,165.95621,17.643185,6.37115,0,88.215919,150.94725,106.53297,18.321501,47.724434,36.695374,27.016127,6.37115,6.5549331,239.16316,177.33142,99.978043,72.879997,0.28679833,6.7279205,4.1860256,10.729641,625.55487,900.30237,38.498993,0,0,0,489.68259,54.97974,38.498993,624.87396,8545,87,268,0.38515499,0,0.7321955,1,0.8,1,4,1,4,1,4,9.9173508,1,positive
481,S(OC[C@]12OC(O[C@H]1[C@@H]1OC(O[C@@H]1CO2)(C)C)(C)C)(=O)(=O)N,Topiramate,Source Mulliner_Liew_Chen,45.538654,0,0,2,3,8,0,0,0,43,1,9,22,9,74.071167,1.7225853,0,0,12,0,0,21,0,1,8,0,1,1.8424618,-2.6616616,-0.18403573,0.09222462,2.8872013,-2.8602803,-0.3339,0.2142,2.734916,-2.4747906,0.077739999,0.10756686,3.0748906,40.269348,3,0.125,0,45,0,24,5,3,0.125,45,0,16.388905,13.714346,8.6462641,8.6462641,9.9167624,8.4334526,3.7171435,3.7171435,4,0,0.88840181,9,0,-0.78968227,-0.31608006,-0.067775376,2.8941009,-1.3482965,-0.38210589,-0.037,2.815196,-0.53128737,-0.11297636,-0.054299999,3.0873015,16.84375,4.9970255,3.2986112,18.056641,5.375,3.5568035,4.4115658,9,2,1,0,1.4859999,-2.6786301,7.2926731,0,1,14,1,3,3,1,5.5419998,-5.5419998,2.2268438,-2.2268438,0.094607539,0.15414315,59.715405,53.516251,29.666079,2.2170887,16.214136,0,0,74.990707,32.016521,9.0437498,0,4.945097,0,12.518781,0.88577676,0.45283249,0.059230942,0.11422323,0.54716748,0.054992288,261.1658,133.51486,17.463877,33.678013,161.32896,16.214136,0.44444445,0.80000001,5.5419998,-5.5419998,0.29267412,0.17647059,0.52920574,0.19849204,0.19849204,0.47079426,0.80150795,0.27230221,156.03305,58.524151,58.524151,138.81078,236.31967,80.286621,5,1,3,0.29267412,0.17647059,1,-0.39539999,31.291433,48.171688,91.295425,41.852516,0,0,0,0,0,133.30406,7.1604199,111.71654,0,0,19.405949,31.291433,0,41.852516,141.64868,115.54,0.46637034,5.5849624,2.9934089,8.6553698,294.84381,381.99493,49.4804,0,0,20.13512,187.12631,18.431225,69.615524,339.36499,948,35,130,0.082067475,0,0.053382102,0,0,0,0,0,0,0,0,0.13544957,1,positive
482,O(C)c1cc(ccc1OC)\C=C\C(=O)Nc1ccccc1C(O)=O,Tranilast,Source Mulliner_Liew,48.125481,0,0,3,4,5,0,12,0,41,3,8,24,16,63.504475,1.5488896,0,0,18,0,0,17,0,1,5,0,0,1.7388819,-2.3055022,-0.60903335,0.63200241,2.2710414,-2.3076208,-0.53913206,0.72216344,2.4402308,-2.0116413,-0.43112758,0.78957087,2.6031055,24.992519,6,0.23999999,12,42,3,25,2,7,0.28,27,0,17.526733,13.27636,10.696153,12.405413,11.545244,7.0826678,4.7260675,6.7659864,0,0,0.75596017,13,0,-0.80582237,-0.46459004,0.05702617,2.3789823,-0.99759531,-0.33914733,0.15293089,2.5068996,-0.48459303,-0.213286,0.17382376,2.680553,20.313601,10.222222,6.046401,14.269957,7.0609999,4.1260753,4.1983399,6,2,1,0,2.87674,-3.93085,8.9963541,0,1,13,1,2,6,0,4.4250002,-4.427,2.2465925,-2.2465925,0.1305213,0.15371774,62.250217,72.888878,16.917038,8.6190128,23.273705,14.708499,0,63.483059,36.764713,0,0,0,27.133842,12.911943,0.7697956,0.41390523,0.11814627,0.23020439,0.58609474,0.11205813,260.92291,140.29356,40.045784,78.027985,198.65735,37.982204,0.46153846,0.85714287,4.4250002,-4.427,0.14327684,0.1468263,0.59686697,0.44354481,0.11814627,0.40313306,0.55645519,0.28498679,202.30859,150.33992,40.045784,136.64232,188.61099,96.596527,7,0,2,0.14327684,0.1468263,1,3.0539,21.999775,31.014997,23.862217,25.385227,30.233366,70.767738,0,141.14548,17.643185,13.243604,9.0611,47.724434,21.999775,25.385227,16.858006,20.767498,141.14548,30.647432,70.767738,84.860001,0.42571631,5.643856,3.5496926,8.8504496,338.9509,433.00696,18.574432,0,0,5.6825762,241.62698,27.65803,51.39085,327.336,1535,35,116,0.76487893,1,0.37001944,0,0,0,0,0,0,0,1,1.1348984,1,positive
483,N[C@@H]1C[C@H]1c1ccccc1,Tranylcypromine,Source Mulliner_Liew,24.274723,1,1,0,0,1,0,6,0,21,1,2,10,9,25.655594,1.2216949,0,0,9,0,0,11,0,1,0,0,0,1.8325086,-2.2973909,-0.57562,0.66697705,2.7761421,-2.5401177,-0.4832257,0.73197955,2.8093441,-1.9939442,-0.44002518,0.79997295,3.0384464,11.365277,1,0.090909094,6,22,0,11,3,1,0.090909094,16,0,6.9746914,5.8259091,5.2485585,5.9746914,4.8770099,3.6825221,3.3491886,4.2996597,2,0,0.65634549,6,0,-0.82887471,-0.37603229,0.083844654,2.2481146,-1.3633134,-0.27664801,0.15562451,2.346168,-0.47416496,-0.21743879,0.19124454,2.5225108,6.6942148,2.5599999,1.12,5.1486006,1.9044242,0.81059664,0.9805119,1,2,1,0,1.318,-1.33644,4.1935735,0,1,9,1,2,1,0,1.928,-1.928,0.69961011,-0.69961011,0.16936657,0.46694586,20.207504,21.326929,17.238026,0,0,0,0,10.909853,61.274521,0,0,0,0,6.6511192,0.95166618,0.57289922,0.048333831,0.048333831,0.42710075,0,130.95683,78.835495,6.6511192,6.6511192,58.772461,0,0.5,1,1.928,-1.928,0.186722,0.45539418,0.82639706,0.57289922,0.048333831,0.17360294,0.42710075,0.12526911,113.7188,78.835495,6.6511192,23.889145,58.772461,17.238026,3,0,2,0.186722,0.45539418,1,1.5012,32.897186,0,3.9819686,0,3.185575,0,4.4107962,88.215919,18.868406,0,4.1775398,0,0,0,11.57834,32.897186,107.08433,0,0,26.02,0.76016748,4.4594316,2.3375406,6.3024044,137.60796,202.93275,0,0,0,0,105.9676,0,17.742489,133.194,119,10,52,0.12563136,0,0.0063420236,0,0,0,0,0,0,0,0,0.13197339,1,positive
484,OC(=O)\C=C(\C=C\C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C,Tretinoin,Source Mulliner_Liew,55.474205,0,0,2,3,2,0,0,0,50,2,4,22,19,59.148312,1.1829662,0,0,20,0,0,28,0,0,2,0,0,2.2387111,-2.7535243,-0.32758361,0.29301319,2.6964064,-2.6118655,-0.21760756,0.29425076,2.8409042,-2.4876893,-0.15278652,0.44117078,2.9671443,31.567797,5,0.22727273,0,50,6,22,4,5,0.22727273,44,0,16.750711,14.440884,13.585422,14.750712,10.220051,7.8668885,7.4391575,9.0653505,0,0,0.64090729,13,0,-0.79075187,-0.33819714,-0.037348751,2.7184365,-0.87133306,-0.22017395,0.0075264606,2.8658462,-0.5274483,-0.14690515,0.11056604,2.9791648,20.045454,9.333333,7.421875,15.863108,7.2978487,5.7528749,5.2621164,2,1,1,1,4.6290002,-7.5974302,9.2418985,0,1,10,1,1,6,1,2.796,-2.796,1.4575478,-1.4575478,0.19502613,0.22498256,101.82801,25.592316,0,0,10.324173,14.708499,0,86.764053,103.18695,0,0,0,13.566921,7.7675405,0.87252617,0.58087194,0.058653299,0.12747383,0.41912806,0.068820521,317.37134,211.28546,21.334461,46.367134,152.453,25.032671,0.46153846,0.85714287,2.796,-2.796,0.25250357,0.23247497,0.86645442,0.28508958,0.064725079,0.13354561,0.71491045,0.068820521,315.16278,103.69804,23.543001,48.575672,260.04044,25.032671,7,0,1,0.25250357,0.23247497,1,5.6026001,0,7.7454643,23.862217,25.385227,0,12.7423,0,105.85911,56.605217,166.63008,9.3761797,23.862217,0,25.385227,12.7423,0,162.46432,7.7454643,166.63008,37.299999,0.43949699,5.4594316,3.5459259,8.5815639,363.73846,468.77606,0,0,0,0,298.15286,14.708499,27.133842,300.44199,1278,29,104,0.17301978,0,0.045917965,0,0.9,1,2,1,2,1,3,5.118938,1,positive
485,Clc1ccccc1C1=NCc2n(-c3c1cc(Cl)cc3)c(nn2)C,Triazolam,Source Mulliner_Liew,46.681515,0,0,2,2,3,0,17,0,35,0,3,23,16,57.018486,1.6290996,0,0,17,2,0,12,0,4,0,0,0,1.6202495,-2.2608087,-0.62879068,0.62751716,2.3740153,-2.1925066,-0.43563876,0.80701679,2.4576211,-1.9802767,-0.40537199,0.8950057,2.6775477,18.578484,1,0.03846154,17,38,1,26,2,1,0.03846154,20,0,15.974327,13.8052,9.748559,11.275657,11.147867,7.9106994,4.9189377,6.7684216,0,0,0.82592243,9,0,-0.79803926,-0.39293855,0.039875474,2.563458,-0.86626226,-0.26646185,0.16623263,2.6760964,-0.48244074,-0.17361616,0.28283337,2.8773537,16.467455,6.7188368,3.0178328,12.950079,5.2219429,2.3246334,2.9401987,4,0,1,0,4.5900002,-5.2839198,9.1839905,0,1,22,1,4,1,0,2.8,-2.799,1.3173277,-1.3173277,0.1210442,0.21337134,21.732985,56.307323,24.382887,11.190562,0,0,0,67.767296,95.928604,18.842079,0,0,5.6825762,0,0.98117322,0.62358898,0.018826807,0.018826807,0.37641102,0,296.15173,188.22055,5.6825762,5.6825762,113.61375,0,0.44444445,0.80000001,2.8,-2.799,0.15214285,0.24866024,0.85284466,0.58367264,0.081252046,0.14715534,0.41632736,0.065903299,257.41779,176.17242,24.524654,44.416531,125.66188,19.891876,5,0,4,0.15214285,0.24866024,1,4.4999199,0,37.981853,0,0,11.02699,16.78553,7.0012131,126.25904,0,130.06288,9.2105999,0,52.010635,0,18.028204,2.7567475,141.94186,2.7567475,111.62331,43.07,0.46357921,5.7004399,2.9490266,8.8018093,301.83432,415.55597,24.524654,0,0,0,239.68744,29.080677,24.524654,343.21698,1035,43,128,0.2457681,0,0.58032984,1,0.7,1,0,0,0,0,2,1.5260979,1,positive
486,N(CCNCCN)CCN,Trientine,Source Liew,26.962275,0,0,2,3,4,0,0,0,28,4,8,10,6,36.037514,1.2870541,0,0,6,0,0,18,0,4,0,0,0,2.6476049,-2.6486299,-0.59131563,0.63545489,2.5413237,-2.8796303,-0.61075133,0.65291494,2.364224,-2.3625336,-0.47825643,0.73925442,2.8166451,19.677727,7,0.77777779,0,27,0,9,11,7,0.77777779,27,0,7.6568542,6.3973413,4.2426405,4.2426405,4.9142137,3.73071,1.5,1.5,0,0,0.6575802,9,0,-0.84787601,-0.3789281,0.11724499,2.265379,-1.3634261,-0.43919575,0.18325174,2.1431885,-0.51226223,-0.22420669,0.18086551,2.4987643,10,9,9.1428576,10,9,9.1428576,9,4,6,1,1,-2.3239999,1.49286,4.1602201,0,1,0,1,0,7,1,3.78,-3.78,1.2847149,-1.2847149,0.094982572,0.25591537,130.33858,0,51.714077,0,0,0,0,0,0,0,0,0,0,13.576021,0.93060309,0.069396883,0.069396883,0.069396883,0.93060309,0,182.05266,13.576021,13.576021,13.576021,182.05266,0,0.44444445,0.80000001,3.78,-3.78,0.095238097,0.26190478,0.26164177,0.069396883,0.069396883,0.73835826,0.93060309,0.66896135,51.184631,13.576021,13.576021,144.44405,182.05266,130.86803,5,0,0,0.095238097,0.26190478,1,-1.9170001,101.81588,0,0,110.63747,0,0,0,0,0,0,4.38482,0,0,36.0215,0,65.794373,0,110.63747,0,76.099998,0.68007702,4.1699252,2.9572949,6.2278051,195.62868,222.38808,0,0,0,0,121.79704,0,46.850132,146.23799,165,7,34,0.23418461,0,0.0017925123,0,0,0,0,0,0,0,0,0.23597711,0,negative
487,Oc1ccc(cc1)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1NC(=O)CC1)Cc1[nH]cnc1)Cc1c2c([nH]c1)cccc2)CO)C(=O)N[C@H](Cc1c2c([nH]c1)cccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC\N=C(\N)/N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N,Triptorelin,Source Liew,197.54303,0,0,3,5,16,0,29,0,177,18,34,95,51,293.28256,1.6569636,0,0,64,0,0,82,0,18,13,0,0,1.0117277,-2.6848228,-0.56444538,0.60112566,2.7431586,-2.8852336,-0.54711521,0.65011388,2.697886,-2.4343581,-0.40646088,0.74501836,2.995471,110.74097,34,0.33333334,31,184,12,102,6,42,0.41176471,141,0,68.295013,52.576557,38.11771,41.818169,45.526226,31.333145,19.298674,23.010738,9,0,0.77070576,32,0,-0.86280006,-0.41497788,0.0710449,3.2830458,-1.3840871,-0.4070828,0.12978098,3.215466,-0.53332388,-0.23730825,0.19045782,3.5274055,80.682426,40.893616,25.110971,58.1819,29.380287,17.995291,17.993694,31,20,0,3,-1.128,-10.64715,34.78479,0,1,42,0,8,34,5,22.017,-22.018999,10.822195,-10.822195,0.022780977,0.036266442,276.87167,185.80064,32.579029,170.82381,163.09319,0,0,107.85311,135.53459,0,0,5.6825762,154.9187,37.13113,0.71594989,0.34725979,0.15565945,0.28405014,0.65274018,0.12839067,909.46283,441.12012,197.73241,360.82559,829.16833,163.09319,0.5,1,22.017,-22.018999,0.025843667,0.038603026,0.48494217,0.31850773,0.18697573,0.51505786,0.68149227,0.32808211,616.01642,404.59668,237.51312,654.27203,865.69177,416.75891,16,0,8,0.025843667,0.038603026,1,-2.29492,311.55878,79.655556,348.67868,76.244995,16.724268,92.259148,0,289.58102,132.07884,71.895454,34.617821,262.48438,87.465828,216.86414,53.394619,108.12576,487.69928,135.99071,66.652031,490.42001,0.155821,7.6724253,4.7344327,12.902716,1270.2885,1701.652,154.9187,0,0,115.73581,668.37213,182.91693,309.1535,1311.473,57234,144,486,0.16548188,0,0.97531623,1,0.5,1,2,1,3,1,4,6.6407981,0,negative
488,O(C(=O)c1c2c([nH]c1)cccc2)C1C[C@@H]2N([C@H](C1)CC2)C,Tropisetron,Source Mulliner_Liew,47.05986,1,0,0,1,2,0,9,0,41,1,3,21,16,59.734203,1.4569317,0,0,17,0,0,20,0,2,2,0,0,1.3499986,-2.7510927,-0.61784679,0.63049483,2.8485382,-2.8022246,-0.55572325,0.69411159,2.8505836,-2.492754,-0.4788152,0.75387645,3.1039436,27.378139,2,0.083333336,10,44,1,24,2,3,0.125,33,0,14.396976,12.210939,10.447229,11.405413,10.220346,7.7117524,5.565515,6.6742344,2,0,0.71802175,11,0,-0.86034185,-0.39209619,0.067148618,2.7827435,-0.95952439,-0.3005459,0.13904031,2.8143108,-0.53000486,-0.22441927,0.16704573,3.0237827,14.583333,5.8938775,2.6988754,11.56813,4.6172185,2.0940452,2.5434566,4,1,1,0,3.517,-3.05916,8.1491804,0,1,19,1,4,5,0,2.9489999,-2.95,1.5411583,-1.5411583,0.19213068,0.23351182,87.395943,32.705784,0,8.6190128,0,14.708499,0,70.298843,36.764713,0,0,0,13.566921,2.6406472,0.8840794,0.4622083,0.060770698,0.1159206,0.53779167,0.055149902,235.7843,123.27113,16.207567,30.916067,143.42924,14.708499,0.45454547,0.83333331,2.9489999,-2.95,0.27331299,0.27457628,0.66036928,0.34024811,0.12304667,0.33963075,0.65975189,0.21658407,176.12073,90.744301,32.816593,90.579643,175.95607,57.76305,6,0,4,0.27331299,0.27457628,0.52380955,2.9498999,0,10.869778,42.218002,0,27.047791,32.897186,0,92.504196,75.473625,0,8.1309204,34.862103,3.1243138,16.78553,17.618162,4.7171016,163.26071,7.7454643,32.897186,45.330002,0.49641782,5.5849624,3.2161207,8.4714565,266.70038,396.03119,13.566921,0,0,5.6825762,213.64117,17.212255,19.249496,284.35901,944,33,118,0.094533786,0,0.19594263,0,0.1,0,0,0,0,0,0,0.39047641,1,positive
489,S(O)(=O)(=O)C/1=Cc2c(C(=O)\C\1=N/Nc1ccc(cc1C)-c1cc(C)c(N\N=C\3/C(=O)c4c(C=C/3S(O)(=O)=O)cc(S(O)(=O)=O)cc4N)cc1)c(N)cc(S(O)(=O)=O)c2,Trypan blue,Source Liew,107.9382,0,0,4,6,16,0,24,0,86,16,32,58,30,168.26636,1.9565855,0,0,34,0,0,28,0,6,14,0,4,1.0035014,-2.3609889,-0.7300958,0.69281924,2.4856243,-2.4275999,-0.74511224,0.7430945,2.496417,-2.0374975,-0.49112305,0.92858273,2.794523,58.429794,9,0.14285715,24,91,6,63,3,9,0.14285715,61,0,42.860714,32.747646,18.928204,22.032288,26.750095,21.710575,10.690169,14.653,0,0,0.92089236,27,0,-0.80510885,-0.46747109,0.10192987,2.8195708,-1.3345132,-0.47457632,0.16760512,2.8949442,-0.47886786,-0.1890375,0.32360512,3.1193004,47.478458,17.8752,10.527344,39.258961,14.729197,8.6537876,9.9698782,20,10,0,3,6.506,-9.6070995,20.443209,0,1,36,0,6,9,4,14.944,-14.944,5.2933688,-5.2933688,0.061965212,0.056938112,61.224678,166.01074,80.527184,17.238026,30.316141,8.3692026,8.3692026,95.349129,24.509808,0,26.592789,128.06609,67.969368,13.302238,0.64773768,0.48882607,0.28761318,0.35226235,0.5111739,0.064649165,471.45236,355.78943,209.33769,256.39224,372.05518,47.054546,0.48148149,0.9285714,14.944,-14.944,0.10044165,0.060224839,0.44313866,0.55526251,0.32414952,0.55686134,0.44473749,0.23271182,322.53607,404.14481,235.93048,405.30853,323.6998,169.37804,14,1,6,0.10044165,0.060224839,1,1.1516401,157.51738,245.35193,34.332596,0,66.837883,39.52895,0,182.80299,35.286369,77.679024,21.087761,240.41118,125.04903,3.1014678,22.214918,53.174599,242.22621,52.175087,100.98463,352.44,0.23050116,6.9772801,4.5428801,11.386167,727.8446,947.87408,45.975922,0,0,54.327057,309.72375,76.367271,292.40213,872.89001,17325,110,326,0.051100668,0,0.23577073,0,0.8,1,4,1,4,1,3,9.0868711,0,negative
490,Ic1c(C[C@@H](CC)C(O)=O)c(I)cc(I)c1NC(=O)CCC,Tyropanoate sodium,Source Mulliner_Liew,57.958275,0,0,2,3,3,0,6,0,40,3,6,22,16,69.705338,1.7426335,0,0,15,0,0,18,3,1,3,0,0,2.7677574,-2.5801229,-0.55274051,0.43800953,2.6029918,-2.5617595,-0.40364447,0.58413863,2.646925,-2.3492699,-0.2673851,0.81850851,2.8495233,33.023727,7,0.31818181,6,40,2,22,5,8,0.36363637,32,0,16.861443,18.853226,9.4831276,10.154336,10.310968,10.238892,5.3038425,6.0303698,1,0,1.3535267,11,0,-0.80668634,-0.39366573,0.038494334,2.5308361,-0.99762458,-0.31588525,0.22231728,2.6371984,-0.52493125,-0.19956934,0.2945042,2.8836141,20.045454,9.333333,5.5514975,24.991199,11.758328,7.046813,13.357034,4,2,1,1,6.3779998,-5.9156599,11.561466,0,1,6,0,1,7,2,2.8740001,-2.8740001,1.6055954,-1.6055954,0.16380633,0.20618632,81.802383,10.964937,0,8.6190128,23.273705,14.708499,0,181.53743,37.495354,0,0,0,27.133842,7.9044313,0.81440485,0.64576888,0.089056298,0.18559514,0.35423109,0.096538842,320.41913,254.07106,35.038273,73.020477,139.36855,37.982204,0.45454547,0.83333331,2.8740001,-2.8740001,0.22929715,0.22616562,0.79249805,0.48411945,0.089056298,0.20750196,0.51588053,0.11844567,311.80011,190.47176,35.038273,81.639488,202.96783,46.601215,6,0,1,0.22929715,0.22616562,0.27272728,4.8922701,0,31.014997,52.703362,25.385227,7.5963712,18.868406,0,17.643185,56.605217,239.75481,11.32515,47.724434,0,34.774952,3.185575,20.767498,93.116806,13.004248,236.99806,66.400002,0.43949699,5.4594316,3.2260356,8.6429005,393.43961,473.5961,13.566921,0,0,5.6825762,299.06631,27.65803,46.383339,641.02496,1070,34,104,0.2830385,0,0.03456578,0,0.5,1,3,1,2,1,3,5.8176041,0,negative
491,O[C@@H]1C[C@H](O)[C@H](C\C=C\CCCC(O)=O)[C@H]1CCC(=O)CCCCCCC,Unoprostone,Source Mulliner_Liew,68.06813,0,0,4,6,5,0,0,0,65,4,9,27,20,82.315529,1.2663927,0,0,22,0,0,38,0,0,5,0,0,2.2348106,-2.7018237,-0.55112708,0.51826859,2.8430669,-2.6629159,-0.51204556,0.46076041,2.8504975,-2.4599104,-0.38694704,0.62922436,3.0741534,43.457867,15,0.55555558,0,65,3,27,12,15,0.55555558,62,0,20.070704,16.814627,14.656489,15.070704,12.951596,10.698843,9.5505896,10.064845,4,0,0.68376279,19,0,-0.80261356,-0.40133452,0.066784844,2.915051,-0.88452023,-0.31588918,0.024195861,2.9719348,-0.53938383,-0.23418882,0.19507223,3.1311643,25.037037,14.921947,10.939372,22.66254,13.452777,9.8330564,11.291634,5,3,1,0,3.559,-4.1785402,10.823157,0,1,6,1,1,16,1,3.7260001,-3.7260001,2.3393016,-2.3393016,0.1109721,0.16732202,158.3309,26.871401,8.458519,0,30.972517,14.708499,0,52.207878,78.062737,0,0,0,27.133842,23.30262,0.7711755,0.43020484,0.12007283,0.22882448,0.56979513,0.10875166,323.93146,180.70708,50.436462,96.117477,239.34184,45.681019,0.47368422,0.89999998,3.7260001,-3.7260001,0.17686526,0.18250135,0.66933453,0.17842272,0.17842272,0.33066544,0.82157731,0.15224274,281.15326,74.946274,74.946274,138.89566,345.10266,63.949394,10,1,1,0.17686526,0.18250135,0,4.2553,50.770454,13.433075,60.661732,25.385227,8.8215923,0,0,35.286369,245.28928,33.326015,10.64714,47.724434,50.770454,34.206818,12.937299,0,280.57565,13.433075,33.326015,94.830002,0.38094658,5.7548876,3.9463825,9.1761637,420.04892,559.46448,13.566921,0,0,0,287.87,23.167019,67.834602,382.54099,2416,32,120,0.25964221,0,0.25412515,0,0.6,1,1,0,1,0,1,3.1137674,0,negative
492,OC(=O)[C@@H](N(Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1)C(=O)CCCC)C(C)C,Valsartan,Source Mulliner_Liew_Chen,69.482994,0,0,4,6,7,0,17,0,61,4,11,32,21,94.489899,1.5490148,0,0,24,0,0,29,0,5,3,0,0,1.5884377,-2.671984,-0.54476708,0.6046297,2.667949,-2.7245793,-0.44936094,0.63902807,2.6928692,-2.4221838,-0.40810037,0.77993679,2.9129176,36.259003,11,0.32352942,17,63,2,34,6,11,0.32352942,44,0,23.087212,18.654495,15.10193,16.681435,15.417923,10.863955,8.3396397,10.29446,1,0,0.72589326,15,0,-0.82527083,-0.38757032,0.061936185,2.8027604,-0.96363896,-0.3212907,0.10670383,2.8737574,-0.53177887,-0.21605732,0.19305076,3.0603132,26.602076,13.185255,7.25,19.377632,9.498991,5.1824846,5.7521234,8,2,1,0,5.2989998,-6.4538002,12.445973,0,1,17,1,3,10,0,5.1459999,-5.1459999,2.4580684,-2.4580684,0.11499017,0.1341334,92.348351,46.919247,3.1459606,0,43.083279,14.708499,0,28.486435,162.98358,18.842079,7.6138182,0,27.133842,7.7675405,0.79539406,0.55807745,0.077039443,0.20460592,0.44192255,0.12756649,360.33948,252.82729,34.901382,92.693161,200.20534,57.791779,0.46666667,0.875,5.1459999,-5.1459999,0.12806062,0.13738826,0.67188489,0.36895961,0.14767803,0.32811511,0.63104039,0.18043707,304.38577,167.15074,66.902962,148.64685,285.8819,81.743881,8,0,3,0.12806062,0.13738826,1,4.4281001,0,65.995064,68.246887,25.385227,7.5963712,0,0,153.03012,56.605217,118.41763,12.15915,47.724434,52.990814,46.33651,7.1675434,11.884645,216.19026,13.004248,99.978043,112.07,0.35236704,6.0874629,3.6993654,9.7124567,453.03262,599.98901,36.147465,0,0,0,300.16055,38.848595,85.861847,435.52798,3122,49,160,0.073640838,0,0.68168128,1,0.7,1,3,1,3,1,4,7.4553223,1,positive
493,O(C(=O)C1=CC=C2C=3N=C(C=c4[nH]c(=CC5=NC(=Cc6[nH]c(C=3)c(C)c6C=C)C(C)=C5CCC(O)=O)c(CCC(OC)=O)c4C)[C@]2(C)[C@@H]1C(OC)=O)C,Verteporfin,Source Liew,110.98131,0,0,4,6,7,0,10,0,95,4,11,53,35,145.99931,1.536835,0,0,41,0,0,42,0,4,8,0,0,1.3939852,-2.5774682,-0.52003032,0.44213137,2.6958132,-2.6130333,-0.46291453,0.46004319,2.6956265,-2.3368771,-0.34727636,0.6360094,2.954164,59.454693,9,0.15517241,10,100,14,58,3,12,0.20689656,76,0,38.352276,30.853714,25.654337,28.402531,25.261044,17.218895,12.447248,15.76224,2,0,0.74573016,17,0,-0.85470057,-0.4302384,-0.079025388,3.1794741,-1.2648059,-0.29253158,0.028950939,3.2209911,-0.50810993,-0.19593197,0.19886571,3.469296,42.601665,17.869204,8.3199997,31.519619,13.139384,6.0911999,7.8141208,12,3,0,2,6.152,-6.9509702,19.848146,0,1,34,0,5,13,5,8.4560003,-8.4589996,4.1585841,-4.1585841,0.069816366,0.085255131,213.18399,103.57515,0,17.238026,10.324173,58.833996,0,154.66418,59.065979,0,0,5.6825762,59.95026,15.55259,0.78462994,0.42247224,0.11629968,0.21537009,0.57752776,0.099070407,547.72736,294.91559,81.185425,150.3436,403.15533,69.158173,0.41176471,0.69999999,8.4560003,-8.4589996,0.083491012,0.076841235,0.601758,0.3344413,0.14785448,0.39824203,0.6655587,0.25038755,420.06976,233.46376,103.21291,278.00119,464.60718,174.78827,10,0,6,0.083491012,0.076841235,0.18867925,4.59021,3.0630529,36.49535,162.01959,25.385227,22.666592,176.84686,0,35.286369,144.82114,165.40485,20.185619,128.44853,33.57106,66.430138,36.511589,0,110.75999,124.71127,271.55646,172.5,0.24820232,6.8579812,3.7941773,11.238918,698.07092,963.89685,52.065914,0,0,11.365152,487.98514,79.74437,90.564911,718.80701,9832,102,290,0.43846568,0,0.93387979,1,1,1,4,1,4,1,4,10.372346,1,positive
494,ClC(Cl)=C,Vinylidene chloride,Source Mulliner_Liew,9.2135859,1,1,0,0,0,0,0,0,6,0,0,4,3,9.5097752,1.5849625,0,0,2,2,0,2,0,0,0,0,0,2.5914834,-1.8064563,-0.4158493,0.40632555,1.819714,-1.5894884,-0.18191506,0.92662227,2.1030667,-1.4833896,-0.17872958,0.87126642,2.1813791,3.0264139,0,0,0,5,1,3,2,0,0,4,0,3.5773504,3.4748936,1.2071068,1.5773503,1.7320508,1.4874468,0.35355338,0.57735026,0,0,1.0921471,2,0,-0.67148197,-0.31755534,0.018229781,1.234145,-0.4968746,-0.098098136,0.55723453,1.5471654,-0.36779246,-0.080618404,0.48896465,1.5983537,4,1.3333334,0,6.8925638,2.8531871,0,4.9164433,0,0,1,0,2.1723599,-1.73884,2.0201313,0,1,1,1,0,0,0,0.57999998,-0.57999998,0.21106742,-0.21106742,0.47142044,0.33684295,0,15.361725,0,0,0,0,0,0,81.465164,0,0,0,0,0,1,0.84134853,0,0,0.15865144,0,96.826889,81.465164,0,0,15.361725,0,0.5,1,0.57999998,-0.57999998,0.48275861,0.51724136,0.69913089,0.84134853,0.23032103,0.30086914,0.15865144,0.070548102,67.694664,81.465164,22.301268,29.132221,15.361725,6.8309531,1,1,0,0.48275861,0.51724136,1,1.9352,0,0,0,0,0,3.8156381,0,0,0,110.39808,2.0846,0,0,0,3.8156381,0,0,0,110.39808,0,0.95443398,2.5849626,1,3.5032582,96.826889,88.764603,0,0,0,0,88.572342,6.8309531,0,96.944,9,0,12,0.40709165,0,0.0006131648,0,0,0,0,0,0,0,0,0.4077048,1,positive
495,O[C@@H]1C\C(=C\C=C/2\[C@@H]3CC[C@H]([C@@H](CCCC(C)C)C)[C@]3(CCC\2)C)\C(CC1)=C,Vitamin d,Source Liew,77.660889,0,0,2,3,1,0,0,0,72,1,2,28,27,75.63765,1.0505229,0,0,27,0,0,44,0,0,1,0,0,1.5515622,-2.8437121,-0.4597829,0.50046754,2.8976059,-2.7393546,-0.36935762,0.51901996,3.0058169,-2.5849168,-0.30199337,0.65682405,3.1594424,48.101109,6,0.2,0,74,3,30,8,6,0.2,71,0,20.31119,18.973948,18.526733,19.31119,13.308386,12.067549,11.80935,12.731036,5,0,0.61779654,15,0,-0.80800432,-0.34107605,-0.03447032,3.2162595,-0.87517804,-0.24090567,0.012385914,3.3365967,-0.54183656,-0.16597399,0.12951119,3.4500532,22.68,9.8712816,5.3890305,20.792706,9.0195723,4.9123383,6.6979036,1,1,1,1,7.1960001,-10.14528,11.960979,0,1,19,1,3,9,1,1.832,-1.832,1.5927393,-1.5927393,0.13171607,0.245774,162.08467,26.231859,0,0,10.324173,0,0,71.819046,152.3228,0,0,0,0,7.7675405,0.95797998,0.53863508,0.018040968,0.042019997,0.4613649,0.023979029,412.45837,231.90939,7.7675405,18.091713,198.6407,10.324173,0.46666667,0.875,1.832,-1.832,0.21834061,0.37117904,0.88966101,0.14215358,0.074967697,0.11033896,0.85784644,0.035371266,383.04364,61.204235,32.277348,47.506451,369.34586,15.229101,8,0,3,0.21834061,0.37117904,0,7.619,25.385227,0,6.4686494,0,17.643185,9.5567245,0,35.286369,207.55246,165.40485,12.11888,0,25.385227,17.643185,16.025373,0,242.83882,0,165.40485,20.23,0.38983503,5.9068904,3.6619809,9.3036423,430.55008,622.61273,0,0,0,0,376.47098,0,13.566921,384.64798,2214,45,146,0.5512864,1,0.29251662,0,0.7,1,0,0,1,0,2,2.543803,0,negative
496,O1c2c(cccc2)C(=O)C([C@@H](CC(=O)C)c2ccccc2)=C1O,Warfarin,Source Mulliner_Liew,47.316689,0,0,2,3,3,0,12,0,39,2,5,23,16,53.420063,1.3697453,0,0,19,0,0,16,0,0,4,0,0,1.7864592,-2.4982777,-0.63418722,0.62112945,2.5555649,-2.4525921,-0.5497247,0.72180504,2.6183708,-2.2453334,-0.42813641,0.76472932,2.8149302,21.323313,4,0.16,12,41,3,25,5,4,0.16,26,0,16.396976,12.652568,10.98061,12.68987,11.075387,7.3672891,6.3271856,8.5268402,1,0,0.74013263,10,0,-0.75859743,-0.42356417,0.067217395,2.6151218,-0.81143409,-0.29420912,0.14827563,2.7067177,-0.49105513,-0.22624484,0.20321637,2.8879726,17.811199,7.9200001,3.9837031,12.623818,5.5178261,2.7393954,3.0285232,4,1,1,0,2.9360001,-4.37923,8.7128038,0,1,17,1,3,4,0,3.4419999,-3.444,1.7552406,-1.7552406,0.12498929,0.19363153,34.293629,51.264072,8.458519,23.167019,10.324173,0,0,45.466026,85.784325,0,0,0,29.637598,7.7675405,0.83884102,0.56946868,0.1262992,0.16115898,0.43053135,0.034859776,248.43359,168.65549,37.40514,47.729309,127.50742,10.324173,0.5,1,3.4419999,-3.444,0.13625799,0.16550523,0.79017431,0.51362395,0.11784521,0.20982571,0.48637608,0.091980502,234.02031,152.11635,34.901382,62.142593,144.04655,27.241211,5,1,3,0.13625799,0.16550523,1,3.7941999,10.999887,11.375222,23.862217,25.385227,30.233366,10.486856,4.4107962,158.78867,18.868406,38.569443,8.5536299,47.724434,10.999887,25.385227,26.51223,0,177.65706,11.375222,33.326015,63.599998,0.45137304,5.643856,3.0480061,8.7969408,296.1629,416.59152,13.566921,0,0,0,204.78607,34.129295,40.700764,308.33298,1092,38,120,0.25681174,0,0.13091157,0,0,0,0,0,0,0,0,0.38772333,1,positive
497,s1nc(C=2CN(CCC=2)C)c(OCCCCCC)n1,Xanomeline,Source Mulliner_Liew,46.978237,0,0,1,2,3,0,5,0,42,0,3,19,13,64.377548,1.5327988,0,0,14,0,0,23,0,3,1,0,1,1.7064716,-2.6583691,-0.24781381,0.25557175,2.5986907,-2.6964374,-0.20930924,0.32768556,2.7403934,-2.4067476,0.025973389,0.441553,2.8576045,33.959763,7,0.34999999,5,43,1,20,7,7,0.34999999,37,0,13.501789,12.708838,9.7342043,10.096012,9.3088617,7.8727107,4.7575836,5.1902699,0,0,0.71941471,12,0,-0.8533358,-0.36547607,-0.064756542,2.5342877,-0.95190269,-0.30935904,0.013590641,2.6162746,-0.53132367,-0.10199445,0.082612455,2.7911918,15.39,8.3232002,4.7950053,14.500504,7.8149319,4.4900241,5.9642339,4,0,1,0,3.4909999,-3.0859699,8.1267262,0,1,11,1,2,8,0,2.5510001,-2.552,1.5303106,-1.5303106,0.2184753,0.21375091,111.69237,27.747452,6.6995511,12.949531,0,0,26.946236,42.849854,57.106522,0,0,0,16.150414,2.503756,0.85031658,0.38933933,0.061232343,0.14968342,0.61066067,0.088451073,259.04529,118.61054,18.654169,45.600407,186.03514,26.946236,0.5,1,2.5510001,-2.552,0.17287338,0.31739813,0.53362536,0.10870862,0.10145909,0.46637464,0.89129138,0.36491555,162.56667,33.117611,30.909073,142.07903,271.52808,111.16995,6,0,2,0.17287338,0.31739813,1,3.2161,10.999887,33.076359,0,57.805416,2.7567475,32.897186,0,20.82876,94.342026,68.96685,7.9636998,0,44.076244,0,7.5713482,3.185575,111.98521,57.805416,97.049438,38.25,0.5023343,5.321928,3.3493016,8.1613178,304.64569,391.18466,16.150414,0,0,0,229.72446,42.399525,16.150414,281.42401,810,23,90,0.1374841,0,0.27117449,0,0.1,0,0,0,0,0,0,0.50865859,1,positive
498,O1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,Xylose,Source Mulliner_Liew,19.47793,0,0,2,2,5,0,0,0,20,4,9,10,4,30,1.5,0,0,5,0,0,10,0,0,5,0,0,2.515836,-2.6760626,-0.66597587,0.7288003,2.7423208,-2.8732803,-0.82623827,0.52768588,2.5330594,-2.4783354,-0.54299432,0.80717778,2.9216495,12.84807,0,0,0,20,0,10,3,0,0,20,0,7.7236147,5.2136106,3.0165079,3.0165079,4.6258979,2.9654212,1.4082483,1.4082483,4,0,0.8995415,5,0,-0.78514647,-0.43365067,0.18981163,2.33427,-0.95264357,-0.6033603,-0.0093430085,2.1731837,-0.52349943,-0.27909017,0.2193087,2.5093954,8.1000004,2.9387755,1.550173,8.1000004,2.9387755,1.550173,2.380408,5,4,1,0,-2.359,1.04741,3.036833,0,1,6,1,1,2,0,3.28,-3.28,1.8685102,-1.8685102,0.11375954,0.20704122,0,40.54361,14.714787,11.154908,41.296692,0,0,0,0,0,0,0,0,33.573917,0.47006983,0.23763439,0.23763439,0.52993017,0.76236558,0.29229578,66.413307,33.573917,33.573917,74.870605,107.70999,41.296692,0.40000001,0.66666669,3.28,-3.28,0.17073171,0.20731707,0.18114105,0.23763439,0.23763439,0.81885892,0.76236558,0.58122456,25.592316,33.573917,33.573917,115.6916,107.70999,82.117676,3,1,1,0.17073171,0.20731707,1,-2.5822999,101.54091,0,38.932339,20.926258,0,0,0,0,0,0,2.99792,10.999887,101.54091,0,27.932449,0,0,20.926258,0,90.150002,0.72192812,4.321928,2.0399644,6.3537068,141.28391,166.89613,2.503756,0,0,0,47.434032,14.708499,56.771439,150.12999,109,14,48,0.12258786,0,0.001787042,0,0,0,0,0,0,0,0,0.1243749,0,negative
499,S1SC[C@@H]2NC(=O)[C@H]3NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](N)C1)CCCCN)CCCCN)C)CCCCN)CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)[C@H](O)C)CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](CSSC3)C(=O)N)CO)CCCNC(N)=N)CC(C)C)CCSC)Cc1ccc(O)cc1)CC(O)=O,Ziconotide,Source Liew,379.7724,0,0,3,5,39,0,6,0,349,43,82,177,81,624.35834,1.7889924,0,0,102,0,0,172,0,36,32,0,7,2.344703,-2.6892302,-0.5640837,0.56602186,2.6870983,-2.8922517,-0.53807992,0.48055997,2.6921732,-2.4369924,-0.32512176,0.68185157,2.9408295,233.93961,38,0.21111111,6,352,28,180,7,40,0.22222222,318,0,132.04678,104.36248,63.87273,66.712265,84.033722,65.787987,29.312565,31.390182,22,0,0.81790292,35,0,-0.85053772,-0.44253999,0.072500661,3.531662,-1.3710691,-0.42556721,0.094057813,3.4259686,-0.53342199,-0.24087895,0.1973951,3.7745128,169.22073,96.775352,70.46051,140.47554,80.248337,58.384129,63.688858,68,50,0,3,-12.821,-17.01305,65.732399,0,1,95,0,1,103,5,49.613998,-49.613998,23.348532,-23.348532,0.011223366,0.01680973,448.91187,293.44934,149.10934,324.40958,385.68332,14.708499,0,305.00775,192.42525,0,19.760618,0,377.13354,103.37336,0.6630038,0.3816798,0.18382248,0.33699617,0.61832017,0.15317369,1733.0737,997.7005,480.50693,880.89874,1616.272,400.39182,0.34285715,0.52173913,49.613998,-49.613998,0.013282541,0.019954044,0.31717271,0.26087335,0.24127553,0.68282729,0.73912662,0.44155174,829.08075,681.91577,630.68762,1784.8917,1932.0568,1154.2041,23,1,4,0.013282541,0.019954044,1,-16.212891,858.38318,143.01324,710.50763,393.19473,7.5963712,50.559578,0,133.91667,358.49969,351.85751,65.763062,620.4176,126.92613,561.41949,98.518997,263.17749,447.94086,510.82275,378.30527,1133.84,0.090522632,8.4918528,4.811563,14.770189,2613.9724,3226.7642,339.17303,0,0,200.97444,1234.2899,369.80994,759.31335,2639.1799,252269,272,832,0.079647407,0,0.98825151,1,0.5,1,2,1,3,1,4,6.5678988,1,positive
500,O1[C@H](CO)[C@@H]([N-][N+]#N)C[C@@H]1N1C=C(C)C(=O)NC1=O,Zidovudine,Source Liew,34.976311,0,0,1,3,6,0,0,0,32,2,8,19,7,59.065361,1.8457925,0,0,10,0,0,13,0,5,4,0,0,1.9862559,-2.5236828,-0.56849092,0.57194519,2.7516489,-2.666115,-0.52045351,0.58512402,2.6635101,-2.3037148,-0.40434623,0.68803829,2.9733338,21.343691,3,0.15000001,0,33,3,20,4,4,0.2,29,1,13.991199,10.184427,6.2236147,6.585422,9.0620804,5.6908374,2.5967534,2.8770101,3,0,0.86122137,10,0,-0.80382508,-0.45908153,0.096819058,2.56637,-1.169955,-0.38596556,0.07902275,2.5168283,-0.52295125,-0.23443943,0.17485799,2.7947199,15.39,6.6352043,3.3659606,11.449659,4.8482504,2.4249756,2.9216218,9,2,1,0,-1.909,-0.22823,6.2548075,1,1,11,1,2,5,1,4.6059999,-4.6059999,1.9507307,-1.9507307,0.16985072,0.20118658,67.127312,44.329113,9.3959408,8.6190128,10.324173,12.949531,17.440542,27.44899,0,21.480953,0,13.566921,13.703812,10.271297,0.69509465,0.3369157,0.14627281,0.30490535,0.66308433,0.15863253,178.40132,86.47197,37.54203,78.256279,170.18562,40.714245,0.5,1,4.6059999,-4.6059999,0.23925315,0.14763352,0.37586516,0.35278299,0.26667443,0.62413484,0.64721698,0.35746038,96.468651,90.544434,68.444023,160.18895,166.11316,91.744926,5,1,2,0.23925315,0.14763352,1,0.05968,43.395977,13.213054,51.352543,51.863091,0,3.185575,0,51.03046,18.868406,57.188232,6.1729498,58.724319,59.446373,51.826855,19.676014,0,36.082764,31.014997,33.326015,116.26,0.5023343,5.321928,3.0486372,8.2065697,256.65759,310.3093,60.539589,0,0,5.6825762,104.94154,56.499107,79.789085,267.245,701,29,96,0.06534788,0,0.086467169,0,0,0,0,0,0,0,0,0.15181504,1,positive
501,O(C(=O)C)C1CC2=CCC3C4CC=C([C@]4(CCC3[C@]2(CC1)C)C)c1cccnc1,abiraterone acetate,Source Mulliner,70.46817,0,0,2,2,2,0,6,0,62,0,2,29,25,78.483734,1.2658666,0,0,26,0,0,33,0,1,2,0,0,1.3175216,-2.9376414,-0.53870147,0.5713473,2.9130921,-2.8508732,-0.44136977,0.61567628,3.0097439,-2.6795099,-0.39123756,0.71888137,3.1773586,40.269833,2,0.060606062,6,66,3,33,2,3,0.090909094,57,0,20.225405,17.986959,16.723249,17.81119,13.915487,11.394131,10.233783,11.521641,6,4,0.67829967,15,0,-0.79449987,-0.36243787,0.019513812,3.3085308,-0.84635919,-0.25695577,0.097045049,3.4162741,-0.53606468,-0.19220173,0.14757019,3.5512643,20.877869,7.8477507,3.4565377,17.457378,6.517838,2.8565152,3.9235988,3,0,1,1,4.072,-6.1882901,11.59465,0,1,26,0,5,2,2,2.938,-2.9389999,1.6308769,-1.6308769,0.15899718,0.19116582,163.13954,34.76263,0,0,0,14.708499,0,77.581177,76.468605,0,0,0,19.249496,2.503756,0.9061265,0.452618,0.05600537,0.093873493,0.547382,0.037868127,351.95197,175.80304,21.753254,36.461754,212.61067,14.708499,0.46666667,0.875,2.938,-2.9389999,0.22430225,0.21095611,0.82471001,0.19358212,0.12479375,0.17528997,0.80641788,0.050496232,320.32867,75.189949,48.4716,68.08503,313.22375,19.613428,8,0,5,0.22430225,0.21095611,0.20689656,5.9693999,0,24.530994,41.330753,0,16.417963,3.185575,0,108.18703,132.07884,99.978043,11.4854,34.862103,16.78553,13.232388,12.839799,3.185575,237.08029,7.7454643,99.978043,39.189999,0.39679351,6.044394,3.5504172,9.405961,388.4137,577.25958,19.249496,0,0,0,324.42755,17.212255,19.249496,391.55499,2174,57,168,0.47448671,0,0.35804039,0,0.6,1,0,0,0,0,1,1.4325271,1,positive
502,O1[C@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O)[C@H](O[C@H]2O[C@H](C)[C@@H](N[C@H]3C=C(CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)C1CO,acarbose,Source Mulliner,88.208099,0,0,3,5,19,0,0,0,87,14,33,44,22,136.05165,1.563812,0,0,25,0,0,43,0,1,18,0,0,1.6878875,-2.7900233,-0.67924464,0.74641305,2.8320222,-2.9867558,-0.83414286,0.54636717,2.6441457,-2.5721731,-0.55476624,0.83019716,3.0308595,56.289902,13,0.28260869,0,89,2,46,8,13,0.28260869,87,0,33.040722,23.523344,15.168325,15.505189,20.711252,13.887426,7.6580839,8.0268402,18,1,0.8631863,20,0,-0.82319707,-0.44365883,0.19069289,3.1528554,-1.1558733,-0.54412818,-0.0053280001,3.0237606,-0.52809072,-0.27805385,0.2324253,3.3470175,38.448013,16.897305,8.5448961,36.976425,16.235485,8.2049322,13.643867,19,14,0,3,-7.5170002,1.62183,13.971447,0,1,18,0,3,18,5,13.114,-13.114,7.107914,-7.107914,0.02960846,0.055202693,12.796158,162.68538,76.648476,40.814701,134.21425,0,0,20.956217,12.254904,0,0,0,13.566921,111.12994,0.55746758,0.26989728,0.21313263,0.44253245,0.73010272,0.22939982,326.15582,157.90797,124.69686,258.9111,427.15897,134.21425,0.5,1,13.114,-13.114,0.042702455,0.068628944,0.24346595,0.23785365,0.23785365,0.75653404,0.76214635,0.51868039,142.44388,139.16031,139.16031,442.62308,445.90665,303.46277,10,1,3,0.042702455,0.068628944,0.72727275,-8.7219,348.01871,0,203.58502,62.778774,0,3.185575,0,17.643185,0,33.326015,13.89261,67.861771,330.00793,18.01075,118.7636,0,17.643185,62.778774,53.471233,329.01001,0.27577007,6.523562,4.0907717,10.620123,585.06696,747.93585,23.581945,0,0,0,245.41928,51.475471,205.63449,645.60797,7437,83,226,0.037200585,0,0.56738442,1,0,0,0,0,1,0,1,1.6045851,1,positive
503,S1c2c(N(c3c1cccc3)CCCN(C)C)cc(cc2)C(=O)C,acepromazine,Source Mulliner,54.011448,0,0,2,3,2,0,12,0,45,0,2,23,19,66.315269,1.4736727,0,0,19,0,0,22,0,2,1,0,1,1.7092785,-2.6571829,-0.55699861,0.58642465,2.566191,-2.7073655,-0.43204221,0.6860804,2.6074958,-2.3740692,-0.36443266,0.76262659,2.853822,31.248554,5,0.2,12,47,1,25,6,5,0.2,34,0,16.396976,14.690192,12.162772,13.53517,11.058551,8.7183495,5.3153839,7.0268402,0,0,0.70921177,10,0,-0.86394203,-0.36144808,0.0019828628,2.6667295,-0.95431918,-0.25582948,0.14432222,2.8014719,-0.51969665,-0.17033511,0.1726348,2.9724245,17.811199,7.9200001,4.1587901,14.394206,6.3345194,3.3001673,3.9643641,3,0,1,0,3.885,-4.1521301,9.723897,0,1,16,1,3,5,0,3.2030001,-3.2019999,1.3212528,-1.3212528,0.12122042,0.23333959,101.14996,29.857702,0,8.458519,0,0,0,136.13831,56.52533,0,0,0,13.566921,0,0.96075487,0.59656495,0.039245151,0.039245151,0.40343505,0,332.12982,206.23056,13.566921,13.566921,139.46619,0,0.5,1,3.2030001,-3.2019999,0.13206369,0.25296688,0.66835648,0.34455594,0.096406862,0.33164352,0.65544409,0.23523666,231.04866,119.11187,33.327538,114.64809,226.58487,81.320549,5,1,3,0.13206369,0.25296688,1,4.4436002,3.1243138,8.8119249,0,36.879158,27.047791,68.895844,0,123.50229,18.868406,71.059052,9.7189503,23.862217,3.1243138,6.2257819,3.185575,5.513495,142.3707,42.566769,131.33994,23.549999,0.45137304,5.643856,3.1671011,8.7774172,345.69675,460.31949,13.566921,0,0,0,308.01181,8.458519,13.566921,326.46399,1154,37,120,0.69680023,1,0.81450164,1,0.2,0,0,0,0,0,2,1.7113019,0,negative
504,S1c2c(N(c3c1cccc3)CC(N(C)C)C)cc(cc2)C(=O)C,aceprometazine,Source Mulliner,54.011448,0,0,2,3,2,0,12,0,45,0,2,23,19,66.315269,1.4736727,0,0,19,0,0,22,0,2,1,0,1,1.7891273,-2.6862068,-0.55653566,0.58537591,2.5954456,-2.7697146,-0.43214548,0.685063,2.601079,-2.4000187,-0.3637003,0.76089311,2.8831303,31.248554,4,0.16,12,47,1,25,5,4,0.16,34,0,16.560114,14.85333,12.325909,13.698306,10.969234,8.6459188,5.3009825,7.0124388,1,1,0.70921177,9,0,-0.85931581,-0.362214,0.0019878633,2.7068141,-0.96656013,-0.24324922,0.14361264,2.8259861,-0.52091289,-0.17036693,0.17231731,3.0097156,17.811199,7.4861112,3.8194444,14.394206,5.9874892,3.0308828,3.7471805,3,0,1,0,3.905,-4.2775698,9.6991854,0,1,16,1,3,4,0,3.2030001,-3.2019999,1.336445,-1.336445,0.11984243,0.22779799,104.29592,29.857702,0,8.458519,0,0,0,132.99236,56.52533,0,0,0,13.566921,0,0.96075487,0.58746463,0.039245151,0.039245151,0.4125354,0,332.12982,203.08459,13.566921,13.566921,142.61214,0,0.44444445,0.80000001,3.2030001,-3.2019999,0.13206369,0.25296688,0.69741768,0.34455594,0.096406862,0.30258232,0.65544409,0.20617546,241.09502,119.11187,33.327538,104.60172,226.58487,71.274185,5,1,3,0.13206369,0.25296688,1,4.4419999,3.1243138,8.8119249,3.9819686,18.439579,27.047791,68.895844,0,123.50229,0,104.38506,9.7167501,23.862217,3.1243138,6.2257819,7.1675434,5.513495,123.50229,24.12719,164.66594,23.549999,0.45137304,5.643856,3.0429301,8.7938843,345.69675,460.31949,13.566921,0,0,0,308.01181,8.458519,13.566921,326.46399,1100,39,122,0.33457586,0,0.62457728,1,0.3,0,0,0,0,0,1,1.2591531,0,negative
505,OC(=O)C,acetic acid,Source Mulliner,7.791172,1,1,0,0,2,0,0,0,8,2,4,4,1,12,1.5,0,0,2,0,0,4,0,0,2,0,0,2.5914834,-2.1126781,-0.34313339,0.32402351,2.2029383,-2.1788414,-0.29387939,0.31123307,2.1805754,-1.9099463,-0.17495027,0.43853068,2.4089134,5.3308282,0,0,0,7,1,3,2,0,0,6,0,3.5773504,2.3554618,1.5,1.5773503,1.7320508,0.92773092,0.5,0.57735026,0,0,0.82881248,2,0,-0.70765167,-0.37115502,0.032638159,1.4933616,-0.87237728,-0.31304502,0.015972581,1.461992,-0.46941051,-0.17854132,0.13331607,1.6920401,4,1.3333334,0,2.997,0.86699998,0,0.64959973,2,1,1,0,-0.079000004,0.40626001,1.3916161,0,1,0,1,0,0,0,1.22,-1.22,0.59695959,-0.59695959,0.42962456,0.55527145,31.543835,0,0,0,10.324173,14.708499,0,0,0,0,0,0,13.566921,7.7675405,0.40487027,0.27383128,0.27383128,0.59512973,0.72616869,0.32129842,31.543835,21.334461,21.334461,46.367134,56.576508,25.032671,0.5,1,1.22,-1.22,0.54016393,0.53278691,0.40487027,0.27383128,0.27383128,0.59512973,0.72616869,0.32129842,31.543835,21.334461,21.334461,46.367134,56.576508,25.032671,1,0,0,0.54016393,0.53278691,1,0.090899996,0,7.7454643,23.862217,25.385227,0,0,0,0,0,33.326015,1.3309799,23.862217,0,25.385227,0,0,0,7.7454643,33.326015,37.299999,0.95443398,2.5849626,1,3.5032582,77.910965,72.455475,0,0,0,0,29.408449,14.708499,27.133842,60.051998,9,0,12,0.34068254,0,0.0003970972,0,0,0,0,0,0,0,0,0.34107962,0,negative
506,P(O)(O)(=O)COCCn1c2ncnc(N)c2nc1,adefovir,Source Chen,34.419518,0,0,2,4,7,0,9,0,30,4,11,18,4,60.577526,2.0192509,0,0,8,0,0,12,0,5,4,1,0,1.71439,-2.4779439,-0.62891054,0.59514856,2.5456834,-2.505502,-0.81700683,0.42971665,2.6057475,-2.2412777,-0.40683103,0.77624577,2.7872372,28.752483,5,0.2631579,10,31,0,19,7,5,0.2631579,21,0,13.173362,10.19479,4.776021,5.2675848,8.4721451,6.805882,1,1.1666666,0,0,0.90981674,10,0,-0.8268733,-0.44794324,0.095007636,2.3444836,-1.334729,-0.47287357,0.022573089,2.3856692,-0.51045144,-0.2174641,0.25686347,2.6065285,14.409972,5.9698215,3.9958377,12.153434,4.9810596,3.3075354,3.3631654,9,4,1,0,-2.0589399,-0.57670999,6.4251719,1,1,10,1,2,5,1,0,0,2.4953656,-2.4953656,0.12428381,0.13633265,13.192325,53.249763,94.074959,27.662369,0,0,13.666999,0,0,0,0,32.776863,6.6511192,22.363268,0.71378046,0.23437946,0.23437946,0.28621954,0.76562053,0.051840082,188.17941,61.791252,61.791252,75.458252,201.84641,13.666999,0.5,1,0,0,0,0,1,0,0,0,1,0,263.63766,0,0,0,263.63766,0,5,1,2,0,0,1,-1.2435,97.944893,52.25568,10.999887,39.023354,0,0,0,37.430504,0,35.566971,6.2117,33.433655,94.869621,0,0,6.187367,84.907822,39.023354,14.799472,136.38,0.52150291,5.2479277,3.2005799,7.9980493,263.63766,300.26816,19.551485,0,0,17.742489,72.63652,85.629158,84.481384,273.189,682,23,92,0.042261716,0,0.067723416,0,0,0,0,0,0,0,0,0.10998514,1,positive
507,P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(O)(O)=O,adenosine monophosphate,Source Mulliner,41.679104,0,0,3,5,10,0,9,0,37,6,16,23,5,74.9664,2.026119,0,0,10,0,0,14,0,5,7,1,0,1.6438383,-2.5205369,-0.63363892,0.74876118,2.7749698,-2.7073989,-0.75900495,0.54075956,2.6564052,-2.3260813,-0.47461292,0.84285092,2.9656086,32.854897,4,0.16,10,39,0,25,6,4,0.16,29,0,16.775656,12.392653,5.6712084,6.1627722,10.776675,7.9542675,1.9082483,2.0749149,4,4,0.95816207,11,0,-0.80443054,-0.42844057,0.16416167,2.6307256,-1.3347261,-0.6301105,0.0067596338,2.5930076,-0.52579701,-0.23584759,0.2483798,2.8567927,17.811199,6.7188368,3.6651394,15.619752,5.8551416,3.1787784,3.9763417,12,6,0,2,-3.20594,-0.75026,7.5702567,1,1,15,0,3,5,2,7.3670001,-7.3649998,3.301826,-3.301826,0.12450143,0.11704475,8.5307722,32.012836,100.84755,41.234848,20.648346,0,18.713068,0,0,15.729136,0,17.047728,31.176603,18.038837,0.65252757,0.26972952,0.21798548,0.34747246,0.7302705,0.12948696,198.35515,81.992302,66.263168,105.62458,221.98743,39.361416,0.45454547,0.83333331,7.3670001,-7.3649998,0.20551106,0.12219959,0.21893097,0.26972952,0.26972952,0.78106904,0.7302705,0.51133949,66.550575,81.992302,81.992302,237.42915,221.98743,155.43684,6,1,3,0.20551106,0.12219959,1,-2.8376999,148.71535,52.25568,37.327465,20.926258,0,0,0,37.430504,6.0398216,19.02276,7.30796,40.355282,145.64008,0,25.44577,6.187367,66.468246,20.926258,16.694841,186.07001,0.45137304,5.643856,3.2866275,8.7503777,303.97974,362.38547,24.217457,0,0,17.742489,54.133583,103.62476,116.2812,347.224,1191,36,126,0.10834686,0,0.097052105,0,0,0,0,0,0,0,0,0.20539896,0,negative
508,Clc1cc2c(-n3c(nnc3CN(C)C)CN=C2c2ccccc2)cc1,adinazolam,Source Mulliner,53.122272,0,0,3,3,4,0,17,0,43,0,4,25,17,65.95047,1.5337319,0,0,19,1,0,18,0,5,0,0,0,1.5786915,-2.5376375,-0.55686903,0.5806765,2.4603579,-2.5699503,-0.41336852,0.6840989,2.4917226,-2.2585597,-0.38199359,0.80417687,2.7343459,26.697725,3,0.10714286,17,46,1,28,4,3,0.10714286,28,0,17.38854,14.902977,11.533015,13.112519,12.13103,8.4912949,4.8558245,6.7659864,0,0,0.75443864,11,0,-0.85194755,-0.37450701,0.022386627,2.6538467,-0.92461383,-0.27071884,0.13653287,2.7414916,-0.5121479,-0.17645733,0.19305076,2.9533808,18.367348,7.9349999,3.8399999,13.869319,5.9164152,2.8360343,3.2822659,5,0,1,0,3.7509999,-4.2606101,9.9460917,0,1,22,1,4,3,0,3.5829999,-3.582,1.6278281,-1.6278281,0.09797956,0.18509987,34.52914,77.776062,13.192325,22.381124,0,0,0,83.242088,90.856468,18.842079,0,0,5.6825762,0,0.98360014,0.57322407,0.016399844,0.016399844,0.42677593,0,340.81927,198.62321,5.6825762,5.6825762,147.87865,0,0.45454547,0.83333331,3.5829999,-3.582,0.12559308,0.22613065,0.69960845,0.45842576,0.070777848,0.30039155,0.54157424,0.22961371,242.41563,158.84538,24.524654,104.08624,187.65648,79.561577,6,0,4,0.12559308,0.22613065,1,3.8661001,0,41.106171,0,0,11.02699,82.579903,3.5006065,143.90222,0,76.027802,9.9954996,0,55.134953,0,14.527596,2.7567475,178.02463,2.7567475,104.94302,46.310001,0.43513325,5.8073549,3.1587243,9.0318699,346.50186,466.3613,24.524654,0,0,0,280.08423,29.080677,24.524654,351.841,1352,44,136,0.23231669,0,0.61024153,1,0.6,1,0,0,0,0,2,1.4425582,0,negative
509,O1c2c(C=3C(C(O)=CC=3)=C1O)c(OC)cc1O[C@H]3OC=C[C@H]3c12,aflatoxin b1,Source Mulliner,42.733517,0,0,3,3,5,0,6,0,35,2,7,23,15,51.508713,1.4716775,0,0,17,0,0,12,0,0,6,0,0,1.5066227,-2.356071,-0.66572595,0.73492354,2.6165922,-2.4040823,-0.57735342,0.81624269,2.6813827,-2.1299257,-0.4872469,0.89857262,2.859704,20.782484,1,0.037037037,6,39,4,27,2,1,0.037037037,29,0,15.714814,12.068872,9.5414515,10.886387,11.185872,7.1557741,4.7767091,6.3745747,2,0,0.82593352,9,0,-0.78735143,-0.4862844,0.13028602,2.6464791,-0.90449703,-0.3776643,0.24221979,2.7839661,-0.51453978,-0.22464113,0.28311437,2.926089,15.270233,5.5,2.0828402,11.831526,4.208427,1.5786368,2.1648743,6,2,1,0,2.2,-3.4496601,7.7320018,1,1,23,1,5,1,1,3.276,-3.279,2.0971704,-2.0971704,0.10461488,0.17121786,54.393547,65.972572,8.458519,25.863407,20.648346,0,0,36.764713,12.254904,0,0,0,2.503756,23.046349,0.81513679,0.29839095,0.10223882,0.18486322,0.70160908,0.082624413,203.70766,74.569717,25.550104,46.198452,175.3364,20.648346,0.44444445,0.80000001,3.276,-3.279,0.17094018,0.16071974,0.63145292,0.39011323,0.14125806,0.36854705,0.60988677,0.22728901,157.80394,97.491684,35.301254,92.102165,152.41443,56.800911,5,0,5,0.17094018,0.16071974,0.086956523,3.0421,32.999664,0,19.52639,50.770454,6.37115,51.114151,4.4107962,93.459351,0,15.730285,7.9347601,10.999887,32.999664,50.770454,50.769016,3.185575,90.273773,0,35.383869,77.379997,0.47555268,5.7548876,2.9159722,8.799674,249.90611,378.08975,7.5112681,0,0,0,165.82765,31.920755,34.645111,312.27698,999,44,138,0.31392562,0,0.37496215,0,0,0,0,0,0,0,0,0.68888777,1,positive
510,O(C)c1cc2c(cc1)cccc2CCNC(=O)C,agomelatine,Source Mulliner,40.43948,1,0,0,1,2,0,10,0,35,1,3,18,14,49.434677,1.4124194,0,0,15,0,0,17,0,1,2,0,0,1.8505982,-2.5057874,-0.55248439,0.49258471,2.4567733,-2.6551702,-0.51116931,0.61906558,2.476325,-2.226547,-0.3389622,0.6853264,2.7364519,22.118519,4,0.21052632,11,36,1,19,4,5,0.2631579,24,0,12.957819,10.694812,9.378315,10.543606,8.7027082,6.0056543,4.5856042,6.1017551,0,0,0.69286287,10,0,-0.84121305,-0.42323756,0.047845993,2.4678416,-1.1615953,-0.32066256,0.11259518,2.6008401,-0.50608873,-0.20549025,0.15485536,2.7705481,14.409972,6.9632001,3.9958377,10.428243,4.9343472,2.7877014,2.8586981,3,1,1,0,2.632,-3.5281,7.2948031,0,1,11,1,2,4,0,2.7060001,-2.707,1.3337473,-1.3337473,0.16335557,0.26681218,86.795364,46.846992,0,8.6190128,12.949531,0,0,39.836739,49.019615,0,0,0,13.566921,2.6406472,0.88797575,0.40366533,0.06227098,0.11202428,0.59633464,0.049753297,231.11772,105.06393,16.207567,29.157099,155.21089,12.949531,0.5,1,2.7060001,-2.707,0.21027346,0.26967123,0.70813119,0.35326326,0.06227098,0.29186878,0.64673674,0.22959779,184.30873,91.945534,16.207567,75.966095,168.32928,59.758526,5,0,2,0.21027346,0.26967123,1,2.5269699,29.010639,5.2587838,23.862217,18.439579,3.185575,54.252274,0,111.00504,0,38.569443,7.2887702,23.862217,10.999887,18.01075,8.4290028,5.1459289,124.72751,23.698362,68.709885,38.330002,0.52150291,5.2479277,3.1106856,8.0296125,260.27481,351.1604,16.070677,0,0,5.6825762,211.10999,12.949531,21.753254,243.306,642,25,88,0.50427991,1,0.18671235,0,0,0,0,0,0,0,1,0.6909923,1,positive
511,OC1CC(O)C\C(=C\C=C\2/C3CCC(C(CCCC(C)C)C)C3(CCC/2)C)\C1=C,alfacalcidol,Source Mulliner,78.462891,0,0,2,3,2,0,0,0,73,2,4,29,27,81.260239,1.1131539,0,0,27,0,0,44,0,0,2,0,0,1.5639728,-2.8437076,-0.47354487,0.5629617,2.8976102,-2.7394288,-0.45513925,0.4780066,3.0058086,-2.5849183,-0.39032769,0.66128391,3.1594446,48.101109,6,0.19354838,0,75,3,31,8,6,0.19354838,72,0,21.181435,19.291405,18.396976,19.181435,13.719069,12.169118,11.652719,12.564369,6,6,0.63480401,15,0,-0.80799884,-0.32855743,0.03765586,3.2217429,-0.87889051,-0.27420196,-0.0081246402,3.3368614,-0.54183638,-0.21160081,0.14165802,3.4549921,23.658689,10.08,5.4375181,21.757544,9.2412024,4.973639,6.9333053,2,2,1,1,6.5349998,-9.7473698,12.126488,0,1,19,1,3,9,1,2.5120001,-2.5120001,1.8982164,-1.8982164,0.1107524,0.2061763,162.2552,35.402172,0,0,20.648346,0,0,56.624958,150.11427,0,0,0,0,15.535081,0.9178732,0.50450379,0.035260517,0.082126796,0.49549618,0.046866275,404.39661,222.27431,15.535081,36.183426,218.30573,20.648346,0.46666667,0.875,2.5120001,-2.5120001,0.16640127,0.27070063,0.83997667,0.15654767,0.090891294,0.16002335,0.84345233,0.069132052,370.07693,68.971779,40.044888,70.50309,371.60825,30.458202,8,0,3,0.16640127,0.27070063,0,6.5897999,50.770454,0,12.937299,0,17.643185,9.5567245,0,35.286369,188.68405,165.40485,12.25786,0,50.770454,17.643185,22.494022,0,223.97043,0,165.40485,40.459999,0.3796615,5.9541965,3.6857693,9.4065886,440.58005,631.13495,0,0,0,0,369.121,0,27.133842,400.647,2426,48,152,0.25523469,0,0.30098474,0,0.7,1,0,0,0,0,1,1.2562194,0,negative
512,O(CCCOC)c1cc(cc(OC)c1)C[C@H](C(C)C)CC(N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C(=O)N)(C)C,aliskiren hemifumarate,Source Mulliner,96.252029,0,0,4,6,7,0,6,0,92,4,11,39,28,129.11653,1.4034406,0,0,30,0,0,53,0,3,6,0,0,2.7417288,-2.786123,-0.4293142,0.4003244,2.7600527,-2.8625815,-0.38228935,0.419866,2.7824235,-2.5390716,-0.28663757,0.553294,3.0027223,64.94397,19,0.48717949,6,92,2,39,11,20,0.51282054,84,0,29.750347,25.289055,21.145901,21.921921,18.209652,14.022579,10.328475,11.183943,4,1,0.68656671,21,0,-0.83945215,-0.34949383,-0.0147726,3.0939229,-1.3708284,-0.27127931,0.054200001,3.1258502,-0.53822786,-0.18612608,0.10515817,3.3185427,37.025642,18.519758,13.68,32.261253,16.075804,11.842582,13.298092,9,6,0,2,3.635,-5.6690402,15.544357,0,1,6,0,1,19,4,6.2179999,-6.2199998,3.6968091,-3.6968091,0.061068106,0.10555976,222.04263,96.488663,17.238026,25.857038,36.223236,0,0,111.27386,74.990707,0,0,0,27.133842,28.717939,0.85612512,0.37832692,0.087273054,0.14387487,0.62167305,0.056601815,547.89093,242.11635,55.85178,92.075012,397.84961,36.223236,0.47619048,0.90909094,6.2179999,-6.2199998,0.091508523,0.15916398,0.6307441,0.14817199,0.087273054,0.3692559,0.85182798,0.28198284,403.65475,94.825035,55.85178,236.31119,545.14093,180.45941,11,0,1,0.091508523,0.15916398,0.41025642,3.2934699,131.19012,10.517568,69.174942,60.292095,20.82876,89.636139,0,52.929554,56.605217,210.44295,15.45433,58.724319,47.385002,35.653934,24.123049,65.794373,128.40317,70.809662,270.72382,146.13,0.29181826,6.2854023,4.1082678,10.277045,639.96594,803.66406,34.645111,0,0,23.425066,465.96127,25.899061,89.379585,551.76898,5844,57,184,0.073805161,0,0.71728772,1,0.3,0,4,1,4,1,3,6.0910931,1,positive
513,OC1(CCC2C3C(C4C(CC3)=CCCC4)CCC12C)CC=C,allylestrenol,Source Mulliner,59.099377,0,0,2,2,1,0,0,0,54,1,2,22,21,58.525261,1.0838012,0,0,21,0,0,32,0,0,1,0,0,1.582684,-2.9387085,-0.52740645,0.56696939,2.9625087,-2.8591108,-0.45596284,0.64059013,3.0367932,-2.6822019,-0.40533653,0.69130439,3.2145936,34.982624,2,0.079999998,0,57,2,25,5,2,0.079999998,55,0,15.372033,14.189489,13.742276,14.372033,10.589265,9.6115837,9.3879766,10.089265,6,6,0.64200473,11,0,-0.80187225,-0.3818728,0.031517427,3.2958021,-0.88383275,-0.28375071,0.11391661,3.3904672,-0.53830892,-0.21221668,0.13411279,3.5230758,15.5232,5.5226827,2.1832807,14.414984,5.1095028,2.0145397,3.3478818,1,1,1,1,4.4489999,-5.45122,9.0784588,0,1,21,1,4,2,1,1.832,-1.832,1.2769681,-1.2769681,0.16460511,0.30362612,115.16542,17.061544,0,0,10.324173,0,0,87.01313,45.466026,22.301268,0,0,0,7.7675405,0.9407022,0.53277105,0.025459073,0.059297822,0.46722898,0.033838753,287.00739,162.54797,7.7675405,18.091713,142.55113,10.324173,0.45454547,0.83333331,1.832,-1.832,0.21834061,0.37117904,0.7800343,0.18612692,0.18612692,0.21996567,0.81387305,0.033838753,237.98778,56.787155,56.787155,67.111328,248.31195,10.324173,6,0,4,0.21834061,0.37117904,0,5.2564001,25.385227,0,0,0,17.643185,3.185575,0,35.286369,188.68405,65.426811,9.1466799,0,25.385227,17.643185,3.185575,0,223.97043,0,65.426811,20.23,0.47938794,5.643856,3.0661509,8.6351748,305.09909,468.0433,0,0,0,0,259.56152,0,13.566921,300.48599,941,45,128,0.26941159,0,0.20080373,0,0.5,1,2,1,2,1,3,3.9702153,0,negative
514,O(CC(O)CNC(C)C)c1ccccc1CC=C,alprenolol,Source Mulliner,44.440239,1,0,0,1,3,0,6,0,41,2,5,18,15,55.014347,1.3418133,0,0,15,0,0,23,0,1,2,0,0,2.2293921,-2.6559737,-0.52232009,0.59493023,2.5987844,-2.8164194,-0.50389832,0.64290202,2.5249941,-2.3946135,-0.40749064,0.70662647,2.845526,27.719761,8,0.44444445,6,41,1,18,7,8,0.44444445,34,0,13.380469,11.225341,9.8698788,10.966255,8.630229,6.361824,4.9685974,6.236382,1,1,0.65914077,11,0,-0.84582514,-0.35797489,0.071704656,2.4924271,-1.1534563,-0.32943445,0.13786264,2.5352452,-0.52164584,-0.20753804,0.15865654,2.7397201,16.055555,8.9917355,6.6666665,13.333575,7.3799038,5.4240804,5.4666948,3,2,1,0,2.6210001,-2.8122399,7.5042291,0,1,7,1,1,8,0,3.2739999,-3.2750001,1.5590848,-1.5590848,0.13465048,0.24901636,63.25753,70.968605,8.6190128,0,10.324173,0,0,60.66011,49.019615,22.301268,0,0,0,10.408187,0.92985362,0.48176312,0.035215322,0.070146382,0.51823688,0.034931064,274.82614,142.38919,10.408187,20.732361,153.16931,10.324173,0.45454547,0.83333331,3.2739999,-3.2750001,0.12217471,0.27480915,0.631872,0.32546017,0.15213354,0.36812803,0.67453986,0.21599448,186.75514,96.192513,44.964359,108.80337,199.36598,63.839005,6,0,1,0.12217471,0.27480915,1,2.15277,54.395866,0,10.450618,39.365837,3.185575,18.868406,0,88.215919,0,103.99625,7.4983501,0,36.385113,18.01075,18.879622,0,107.08433,39.365837,98.752823,41.490002,0.50325835,5.1699252,3.2793376,8.0153818,295.5585,378.30157,2.503756,0,0,0,251.25943,0,21.753254,249.35399,711,21,80,0.10253748,0,0.067364536,0,0,0,0,0,0,0,0,0.16990201,0,negative
515,O=C1N(CC(O)=O)C(=O)c2c3c1cccc3ccc2,alrestatin,Source Mulliner,34.949139,0,0,1,1,4,0,10,0,28,2,6,19,11,44.773643,1.5990587,0,0,14,0,0,9,0,1,4,0,0,1.8581828,-2.3916943,-0.56710029,0.61781788,2.4616575,-2.5809724,-0.49415609,0.70279211,2.4141719,-2.1110914,-0.42417076,0.76032043,2.7438488,14.692863,2,0.095238097,11,30,3,21,2,2,0.095238097,16,0,13.568549,9.7903805,7.6712084,8.9911995,9.0922241,5.6910081,4.0915871,5.7079082,0,0,0.81110209,8,0,-0.76117426,-0.49230966,0.10850483,2.473444,-0.97341079,-0.41905847,0.15107979,2.533494,-0.4667249,-0.24009046,0.21614234,2.7791011,13.959184,5.4131112,2.3801653,9.2123747,3.4811621,1.4998415,1.6878827,5,1,1,0,1.796,-3.80845,6.7316976,0,1,15,1,3,2,0,3.6800001,-3.6800001,1.7349179,-1.7349179,0.16123356,0.19016613,6.6256189,34.123089,13.192325,0,10.324173,40.607563,0,26.718348,49.019615,0,0,0,40.700764,7.7675405,0.56608844,0.5421983,0.21157897,0.43391153,0.45780167,0.22233258,129.679,124.20627,48.468304,99.40004,104.87276,50.931732,0.375,0.60000002,3.6800001,-3.6800001,0.17907609,0.17663044,0.50849992,0.53255737,0.21157897,0.49150008,0.46744263,0.27992111,116.48667,121.99773,48.468304,112.59236,107.08131,64.124062,5,0,3,0.17907609,0.17663044,1,1.5204,0,21.387344,23.862217,43.824806,54.095581,0,0,111.00504,0,0,6.6950798,71.586647,3.1243138,25.385227,6.37115,5.1459289,105.85911,36.70261,0,74.68,0.51875818,5.3923173,2.7738419,8.2390099,229.07903,314.66937,27.133842,0,0,0,123.98463,40.607563,54.267685,255.22899,616,35,104,0.036187712,0,0.015932472,0,0,0,0,0,0,0,0,0.052120183,1,positive
516,Brc1cc(Br)cc(CNC2CCC(O)CC2)c1N,ambroxol,Source Mulliner,43.984276,0,0,2,3,2,0,6,0,36,3,5,18,15,58.952934,1.6375815,0,2,13,0,0,18,0,2,1,0,0,1.753448,-2.7938161,-0.52030623,0.57750356,2.7491388,-2.8015714,-0.47696981,0.75241369,2.7918649,-2.5420718,-0.37976599,0.8319903,2.9972255,22.257727,3,0.15789473,6,37,0,19,4,3,0.15789473,31,0,13.120955,13.297421,7.8449349,8.4138489,8.5585508,7.7943106,4.6412473,5.3409014,0,0,0.98610997,10,0,-0.84421957,-0.35989627,0.075792633,2.6228211,-1.3345462,-0.28089413,0.24890505,2.7061367,-0.52568036,-0.20139268,0.28660703,2.8777852,14.409972,6.43787,3.9958377,15.983519,7.1855726,4.4804797,6.3805966,3,4,1,0,3.645,-3.7804201,8.0114717,1,1,12,1,2,5,0,3.1459999,-3.1459999,1.3102739,-1.3102739,0.16010097,0.29900995,74.461502,17.701086,25.857038,0,10.324173,0,0,105.14845,43.624847,0,0,0,0,14.555551,0.91469985,0.55997312,0.049903721,0.085300162,0.44002685,0.035396438,266.79291,163.32884,14.555551,24.879723,128.3438,10.324173,0.5,1,3.1459999,-3.1459999,0.13159567,0.28607756,0.75321656,0.44064331,0.049903721,0.24678344,0.55935669,0.19687971,219.69267,128.52359,14.555551,71.979973,163.14905,57.424427,5,0,2,0.13159567,0.28607756,1,3.4533,76.293167,0,10.450618,0,3.185575,6.110209,0,35.286369,75.473625,113.10452,8.1561899,0,25.385227,24.12096,13.636193,2.7567475,162.09676,0,91.908188,58.279999,0.52150291,5.2479277,3.151469,8.015914,291.67264,383.4339,0,0,0,17.742489,230.97075,0,36.991985,378.108,660,25,90,0.078801721,0,0.039767053,0,0.6,1,1,0,0,0,1,1.7185688,0,negative
517,n1cc(N)c(N)cc1,amifampridine,Source Mulliner,16.767551,1,1,0,0,1,0,6,0,15,2,3,8,5,22.587347,1.5058231,0,0,5,0,0,7,0,3,0,0,0,2.3570278,-2.2409711,-0.48845625,0.58320826,2.1534202,-2.4007406,-0.33545488,0.71027148,2.2912869,-1.8832927,-0.31006894,0.75622863,2.5047202,7.6524491,0,0,6,15,0,8,2,0,0,9,0,5.9831276,4.3339648,2.7320509,3.2760208,3.8045304,2.2544317,1.1606836,1.6498299,0,0,0.73175633,4,0,-0.80797619,-0.36815789,0.059474159,1.917141,-1.3351451,-0.23633154,0.2044784,2.046448,-0.40520632,-0.16519694,0.21028376,2.23101,6.125,2.52,1.4876033,3.645036,1.368055,0.743424,0.62332624,3,4,1,0,-0.67299998,0.43149999,3.0939467,1,1,6,1,1,0,0,2.5699999,-2.5699999,0.88678062,-0.88678062,0.13984117,0.3393473,46.890934,12.796158,34.476051,0,0,0,0,12.254904,0,0,0,0,12.333695,6.6511192,0.84860939,0.24911489,0.1513906,0.1513906,0.75088513,0,106.41805,31.239719,18.984816,18.984816,94.163147,0,0.25,0.33333334,2.5699999,-2.5699999,0.15564202,0.35019454,0.57368702,0.24911489,0.1513906,0.42631298,0.75088513,0.27492237,71.941994,31.239719,18.984816,53.460865,94.163147,34.476051,3,0,1,0.15564202,0.35019454,1,0.24600001,65.794373,16.78553,0,0,0,0,0,52.071899,0,5.513495,3.30618,0,16.78553,0,0,5.513495,117.86627,0,0,64.93,0.8112781,4,1.8352377,5.6729054,125.40286,149.13708,5.6825762,0,0,35.484978,69.80661,0,41.167557,109.132,60,8,36,0.26090607,0,0.0015663533,0,0,0,0,0,0,0,0,0.26247242,1,positive
518,Clc1nc(C(=O)\N=C(\N)/N)c(nc1N)N,amiloride,Source Chen,26.576344,0,0,2,3,4,0,6,0,23,4,8,15,2,44.880665,1.9513333,0,0,6,1,0,8,0,7,1,0,0,2.5567071,-2.2103117,-0.5756889,0.51229888,2.2072926,-2.6488049,-0.45436931,0.58065492,2.2113018,-1.862542,-0.27937648,0.7646147,2.5074155,11.443656,2,0.13333334,6,23,2,15,2,2,0.13333334,15,0,11.585422,8.1931839,3,3.4641016,6.9135914,4.0174122,0.75,1,0,0,0.93784654,8,0,-0.83958071,-0.47107384,0.055645194,2.073786,-1.3840858,-0.42188233,0.18434298,2.0772519,-0.43320933,-0.1834901,0.28899521,2.3684659,13.066667,5.3650794,3.5,8.976737,3.5760517,2.2753899,2.140085,8,8,1,1,-0.68946999,-0.81276,5.1416969,1,1,7,1,1,1,1,0,0,2.247983,-2.247983,0.13425773,0.16448648,0,0,56.857178,65.867935,0,0,12.949531,0,29.581947,0,5.6825762,11.365152,26.86916,13.302238,0.71014327,0.39015976,0.23165023,0.28985673,0.60984021,0.058206491,157.98964,86.801071,51.536552,64.486084,135.67464,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,222.47572,0,0,0,222.47572,0,4,0,1,0,0,1,-1.2920001,131.58875,40.728935,0,0,26.618963,16.78553,3.0717793,0,0,43.804485,5.6007099,23.862217,50.35659,0,5.8285265,70.450218,65.794373,7.1578765,39.148643,159.28999,0.56650949,4.9068904,2.7802076,7.5177655,222.47572,244.84923,30.614649,0,0,70.969955,36.281498,60.022987,101.58461,229.631,368,21,72,0.11724619,0,0.0071515706,0,0,0,0,0,0,0,0,0.12439776,1,positive
519,Clc1nc(C(=O)NC(N)=N)c(nc1N)N,amiloride hydrochloride;amiloride,Source Mulliner,26.576344,0,0,2,3,4,0,6,0,23,5,9,15,2,44.880665,1.9513333,0,0,6,1,0,8,0,7,1,0,0,2.5552258,-2.2485507,-0.73691154,0.61801147,2.2502415,-2.6282833,-0.68209636,0.6728552,2.2095723,-1.9104606,-0.43254754,0.87697917,2.5570405,11.443656,1,0.06666667,6,23,2,15,2,3,0.2,15,0,11.585422,8.1686201,3,3.4641016,6.9135914,4.0315232,0.75,1,0,0,0.93784654,8,0,-0.82890606,-0.49675903,0.099635571,2.0970998,-1.3710799,-0.419278,0.22915639,2.081434,-0.4300015,-0.23152854,0.31372786,2.3911355,13.066667,5.3650794,3.5,8.976737,3.5760517,2.2753899,2.140085,8,8,1,1,-0.93447,-0.81276,5.1390471,1,1,7,1,1,2,1,5.9770002,-5.9770002,2.2668588,-2.2668588,0.12348603,0.16313381,0,0,56.857178,65.867935,0,12.949531,0,0,29.581947,0,0,11.365152,39.202854,6.6511192,0.68460083,0.39015976,0.25719267,0.31539917,0.60984021,0.058206491,152.30705,86.801071,57.219128,70.168655,135.67464,12.949531,0.5,1,5.9770002,-5.9770002,0.093692489,0.15057722,0.13296708,0.39015976,0.25719267,0.86703295,0.60984021,0.60984021,29.581947,86.801071,57.219128,192.89377,135.67464,135.67464,4,0,1,0.093692489,0.15057722,1,-1.08233,116.70232,40.728935,0,0,26.618963,0,3.0717793,31.671967,0,43.804485,5.5247102,23.862217,33.57106,49.682716,5.8285265,37.553028,65.794373,7.1578765,39.148643,156.78999,0.56650949,4.9068904,2.7802076,7.5177655,222.47572,244.84923,24.932074,0,0,58.910046,36.281498,60.022987,101.58461,229.631,368,21,72,0.077380754,0,0.0082392441,0,0,0,0,0,0,0,0,0.085620001,1,positive
520,OC(=O)C(N)CCCC,aminocaproic acid,Source Chen,21.932308,1,0,0,1,3,0,0,0,22,3,6,9,5,32.492004,1.4769093,0,0,6,0,0,13,0,1,2,0,0,3.1746612,-2.6323476,-0.45190489,0.39565629,2.6068404,-2.7324302,-0.41580153,0.35693994,2.6972129,-2.3889122,-0.26666859,0.51420337,2.8469739,14.509691,4,0.5,0,21,1,8,7,4,0.5,20,0,7.276021,5.6314826,4.1986704,4.276021,4.1807394,3.1650944,2.4040303,2.4486885,1,1,0.70965427,6,0,-0.81225574,-0.36596102,0.044396434,2.2399898,-1.3634993,-0.30822334,0.054200001,2.2815437,-0.5296945,-0.21092486,0.13643193,2.4521701,9,4.8395061,4.5,8.0597343,4.2673211,3.9089532,3.821497,3,3,1,0,-1.5597301,-0.83715999,3.566596,0,1,0,1,0,4,0,0,0,1.1138887,-1.1138887,0.24826442,0.29634669,38.388474,7.4113464,17.238026,0,10.324173,14.708499,0,8.701313,36.150303,0,0,0,13.566921,14.418659,0.67050523,0.45266441,0.17392318,0.32949477,0.54733557,0.15557161,107.88947,72.837196,27.98558,53.018253,88.070518,25.032671,0.5,1,0,0,0,0,1,0,0,0,1,0,160.90771,0,0,0,160.90771,0,3,0,0,0,0,1,0.58850002,32.897186,7.7454643,27.844185,25.385227,0,0,0,0,56.605217,33.326015,3.5136199,23.862217,0,25.385227,3.9819686,32.897186,56.605217,7.7454643,33.326015,63.32,0.71696228,4,2.4438426,5.9714723,160.90771,184.84352,0,0,0,0,83.533485,14.708499,44.876331,131.175,102,8,34,0.22634687,0,0.0038081326,0,0,0,0,0,0,0,0,0.23015499,0,negative
521,O(N)C(=O)CNC(=O)c1ccccc1,aminohippurate,Source Chen,27.11393,1,1,0,0,3,0,6,0,24,2,5,14,7,41.535606,1.7306503,0,0,9,0,0,10,0,2,3,0,0,2.1752274,-2.3431866,-0.60494018,0.65045774,2.3747072,-2.6307766,-0.54647791,0.69990325,2.2763009,-2.0706801,-0.45312554,0.78873444,2.6324184,13.44407,3,0.21428572,6,24,2,14,3,5,0.35714287,16,0,10.388906,7.3959532,5.0938582,5.9746914,6.736382,3.9658651,2.5142369,3.5580783,0,0,0.79259646,9,0,-0.81300545,-0.40318823,0.092464879,2.1437728,-1.3526607,-0.32935771,0.14666009,2.1562467,-0.47091764,-0.22137208,0.18712285,2.419852,12.071428,6.4775085,4.3878117,8.3276844,4.3265352,2.8586249,2.5735726,5,3,1,0,0.029999999,-2.0251,5.1278257,1,1,6,1,1,3,0,0,0,1.5877988,-1.5877988,0.18762214,0.21583085,2.2085397,29.857702,13.192325,25.857038,0,27.65803,0,24.509808,36.764713,0,0,17.756165,27.133842,0.13689101,0.64556915,0.5183537,0.21956302,0.35443085,0.48164627,0.13486785,132.39012,106.30141,45.026897,72.684929,98.773636,27.65803,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,205.07506,0,0,0,205.07506,0,5,1,1,0,0,1,-0.16670001,53.52227,13.004248,35.080978,18.439579,27.047791,0,0,88.215919,0,0,4.9054599,58.943195,0,18.01075,3.185575,35.51152,88.215919,31.443827,0,81.419998,0.59167278,4.8073549,2.9468722,7.2778606,205.07506,245.00488,27.133842,0,0,5.6825762,101.55052,33.56039,55.761593,194.19,343,16,62,0.038782157,0,0.034372177,0,0,0,0,0,0,0,0,0.073154338,0,negative
522,Clc1ccccc1C1\C(=C(/OCC)\O)\C(=NC(C)=C1C(OC)=O)COCCN,amlodipine besylate;amlodipine maleate;amlodipine,Source Mulliner,60.259827,0,0,3,4,6,0,6,0,53,2,8,28,18,87.435181,1.6497203,0,0,20,1,0,25,0,2,5,0,0,2.3858013,-2.516933,-0.50270832,0.53900033,2.5353291,-2.7082143,-0.40020224,0.61828315,2.5795197,-2.2517686,-0.31484872,0.69659537,2.8116834,35.116177,8,0.27586207,6,54,4,29,6,9,0.31034482,44,0,20.681435,16.953842,12.715178,13.853006,13.455126,9.2866974,5.7540359,7.1758685,1,1,0.77595055,11,0,-0.83259887,-0.41297552,0.019864535,2.7433684,-1.3632259,-0.26327017,0.11181998,2.80393,-0.51525998,-0.16249084,0.15889655,3.0148101,24.271107,12,6.016376,20.622746,10.131476,5.0566015,7.4621029,7,3,1,0,2.3640001,-4.02773,10.826756,0,1,13,1,2,8,0,5.223,-5.224,2.5769992,-2.5769992,0.11337721,0.14451592,90.006294,109.21199,17.238026,14.708499,10.324173,14.708499,0,51.958797,66.346657,0,0,0,19.249496,21.929928,0.84071469,0.38367006,0.099064641,0.15928532,0.61632991,0.060220674,349.47028,159.48488,41.179424,66.212097,256.19748,25.032671,0.45454547,0.83333331,5.223,-5.224,0.13517135,0.18950996,0.58335125,0.30409423,0.099064641,0.41664875,0.69590575,0.3175841,242.48883,126.40661,41.179424,173.19354,289.27576,132.01411,6,1,2,0.13517135,0.18950996,1,3.1066,32.897186,10.502212,56.861881,106.60358,3.185575,68.598579,7.9114027,70.572739,0,105.80067,10.74982,56.861881,16.78553,25.385227,27.526155,32.897186,70.572739,91.720566,141.18454,103.37,0.38060221,5.8579812,3.1808465,9.3889141,415.68237,526.94336,24.25701,0,0,0,293.81964,38.620304,55.566422,408.88199,1836,47,136,0.025574531,0,0.41494262,0,0.3,0,1,0,0,0,0,1.7405171,1,positive
523,O(N=O)CCCCC,amyl nitrite,Source Mulliner,18.838722,1,0,0,1,2,0,0,0,19,0,2,8,5,29.047234,1.5288018,0,0,5,0,0,11,0,1,2,0,0,2.5399699,-2.6114144,-0.11971012,0.058736809,2.5724411,-2.5046625,0.017090227,0.123,2.700388,-2.3753076,0.1057,0.23850963,2.8073502,13.579277,5,0.71428573,0,18,1,7,6,5,0.71428573,17,0,6.2426405,5.0921373,3.8284271,3.8284271,3.9142137,2.8609302,2.2071068,2.2071068,0,0,0.72773767,7,0,-0.79301143,-0.30616695,-0.10126319,2.1228287,-0.80378103,-0.18975781,-0.037,2.2327511,-0.5303188,-0.054299999,0.0051652766,2.3258095,8,7,7.1999998,6.9339571,5.9265862,5.971436,5.1368365,3,0,1,0,2.2520001,-1.71016,3.192733,1,1,0,1,0,5,0,0.28,-0.28,0.53280991,-0.53280991,0.19168004,0.40691683,38.388474,23.482065,16.087948,0,0,0,0,8.701313,36.150303,16.965525,0,5.9023595,0,0,0.9594835,0.46485746,0.040516481,0.040516481,0.53514254,0,139.77563,67.719498,5.9023595,5.9023595,77.958488,0,0.42857143,0.75,0.28,-0.28,1,0.57857144,0.89736754,0.26741055,0,0.10263248,0.73258942,0.10263248,130.7267,38.95583,0,14.951293,106.72215,14.951293,4,1,0,1,0.57857144,1,1.8746001,0,0,11.218763,45.025127,0,22.438892,0,0,56.605217,33.326015,3.1271999,11.218763,22.438892,24.098869,0,0,56.605217,20.926258,33.326015,38.66,0.75787848,3.8073549,2.6100054,5.5676222,145.67799,160.97559,33.053471,0,0,0,98.89241,5.9023595,33.053471,117.14799,84,5,26,0.34867793,0,0.007082948,0,0,0,0,0,0,0,0,0.35576087,0,negative
524,Clc1c2Cn3cc(O)nc3Nc2ccc1Cl,anagrelide hydrochloride;anagrelide,Source Mulliner,30.729551,0,0,1,1,2,0,11,0,23,2,4,16,10,44.416271,1.9311422,0,0,10,2,0,7,0,3,1,0,0,1.7485299,-2.4128926,-0.71025336,0.65540421,2.4020035,-2.3192177,-0.5519079,0.91380715,2.5552874,-2.0948138,-0.42819211,0.96464139,2.719203,12.452449,0,0,11,25,0,18,2,0,0,14,0,11.284093,9.5485849,5.4391575,6.2925286,7.6478672,5.4056592,2.3029122,3.1329932,0,0,0.92462397,8,0,-0.82648468,-0.45587564,0.088605188,2.3476038,-0.89702541,-0.31224236,0.2789658,2.5207808,-0.47316724,-0.19854921,0.3558704,2.6606405,11.111111,4.0329218,1.8612126,9.5218801,3.4179583,1.5643042,2.0340869,4,2,1,0,2.875,-3.6454599,6.14533,0,1,15,1,3,0,0,2.76,-2.7609999,1.3243122,-1.3243122,0.16533889,0.25912964,8.9080906,60.304665,8.6190128,28.631105,10.324173,0,0,24.509808,59.163895,0,5.6825762,0.13689101,0,7.7675405,0.91483861,0.4543879,0.036928356,0.085161388,0.5456121,0.048233036,195.81915,97.260712,7.9044313,18.228603,116.78705,10.324173,0.5,1,2.76,-2.7609999,0.16304348,0.21151757,0.57439619,0.54294038,0.14171101,0.42560381,0.45705965,0.28389281,122.94821,116.21516,30.332922,91.099541,97.832588,60.766617,4,0,3,0.16304348,0.21151757,1,3.2672,25.385227,36.695374,0,0,3.185575,0,7.0012131,52.500725,0,106.20731,6.2943501,0,44.069847,0,15.001389,22.666592,70.9403,0,78.297287,50.080002,0.58587331,5.1699252,2.7027693,7.7116303,214.04776,276.96881,5.6825762,0,0,5.6825762,149.32748,28.631105,24.932074,256.09198,399,26,90,0.18355063,0,0.088874169,0,0,0,0,0,0,0,0,0.27242479,1,positive
525,N1CCN=C1CN(Cc1ccccc1)c1ccccc1,antazoline,Source Mulliner,45.889069,1,0,0,1,1,0,12,0,39,1,2,20,16,51.178307,1.3122643,0,0,17,0,0,19,0,3,0,0,0,1.556776,-2.5296724,-0.61190671,0.64406335,2.528985,-2.6669261,-0.52505386,0.75602233,2.5161998,-2.206758,-0.44614753,0.8147825,2.8337243,24.730932,5,0.22727273,12,41,1,22,4,5,0.22727273,28,0,13.62311,11.496357,10.10193,11.631546,9.9158163,7.0279241,5.0284739,6.9494896,0,0,0.6705488,9,0,-0.86138141,-0.3915787,0.066729568,2.5479109,-1.1669911,-0.28848141,0.15249072,2.631089,-0.50485981,-0.19695719,0.17811364,2.8467271,14.917356,7.8520408,4.4963264,10.379901,5.3494287,3.0160587,2.7763269,3,1,1,0,2.7679999,-3.4963701,8.2154131,0,1,17,1,3,5,0,3.997,-3.997,1.5032727,-1.5032727,0.10698862,0.2464862,41.614971,94.630829,11.190562,8.6190128,0,0,0,26.718348,98.03923,0,0,0,5.6825762,0.13689101,0.97969711,0.45555574,0.020302892,0.020302892,0.54444426,0,280.81296,130.57704,5.8194671,5.8194671,156.05537,0,0.44444445,0.80000001,3.997,-3.997,0.12834626,0.20965724,0.72648472,0.45555574,0.020302892,0.27351525,0.54444426,0.25321236,208.23409,130.57704,5.8194671,78.398338,156.05537,72.578873,5,0,3,0.12834626,0.20965724,1,2.9612999,21.135065,2.3279202,0,55.318733,3.185575,16.78553,0,176.43184,0,21.196325,8.4443703,0,16.78553,21.135065,3.185575,2.7567475,194.87141,57.646656,0,27.629999,0.49991596,5.4594316,3.0351255,8.3702307,286.63242,395.73557,5.6825762,0,0,5.6825762,248.19106,11.190562,11.365152,265.35999,829,24,100,0.27190027,0,0.39286891,0,0,0,0,0,0,0,0,0.66476917,1,positive
526,FC(F)(F)c1cc(N2CCN(CC2)CCOC(=O)c2ccccc2Nc2c3c(ncc2)cc(cc3)C(F)(F)F)ccc1,antrafenine,Source Mulliner,79.48262,0,0,2,3,3,0,22,0,68,1,4,42,35,119.01955,1.7502874,0,0,30,0,6,26,0,4,2,0,0,1.0433658,-2.7604737,-0.54456216,0.60450989,2.6661897,-2.8887868,-0.44084001,0.71371436,2.5679538,-2.470114,-0.39121479,0.76707089,2.9497406,44.455383,7,0.15217391,23,72,1,46,3,10,0.2173913,48,0,29.907202,22.174118,17.248194,19.631182,19.986334,13.126128,8.5087595,11.401415,0,0,0.82834858,22,0,-0.84906691,-0.37642613,0.054764047,2.7708778,-0.98677707,-0.27639779,0.2583378,2.8308568,-0.51502323,-0.18114868,0.17234866,3.0426226,33.365784,14.6135,8.8435373,24.797211,10.776833,6.4866443,6.3627472,6,1,0,2,6.4265199,-7.8570499,14.616832,0,1,29,0,5,9,3,7.9959998,-7.9959998,3.1919091,-3.1919091,0.13079503,0.097157069,147.66859,92.257256,8.6190128,0,0,14.708499,18.091003,85.784325,61.274521,0,71.451813,0,19.386389,2.503756,0.89517939,0.46076289,0.041955624,0.10482061,0.53923714,0.062864989,467.05551,240.4008,21.890144,54.689648,281.34436,32.799503,0.5,1,7.9959998,-7.9959998,0.14557278,0.1048024,0.57379013,0.46922886,0.17890336,0.42620987,0.53077114,0.24730653,299.37222,244.81789,93.341957,222.37294,276.92728,129.03099,11,0,5,0.14557278,0.1048024,1,7.618,3.1243138,45.666058,10.999887,113.12415,33.418941,0,15.519032,233.64967,0,98.030922,14.70832,34.862103,109.67052,18.643347,9.5567245,30.998095,228.93257,120.86961,0,57.700001,0.29547828,6.523562,4.2889786,10.451615,521.74518,710.51245,19.249496,0,0,5.6825762,458.73264,17.212255,24.932074,588.552,7508,69,226,0.34949049,0,0.92348421,1,1,1,2,1,2,1,4,5.2729745,1,positive
527,O1C([C@@H](O)CO)C(O)=C(O)C1=O,ascorbic acid,Source Mulliner_Chen,20.706345,0,0,2,3,5,0,0,0,20,4,9,12,5,31.419012,1.5709506,0,0,6,0,0,8,0,0,6,0,0,2.5964684,-2.5009716,-0.69562441,0.74367368,2.6227434,-2.6801896,-0.82934767,0.55678648,2.4504216,-2.3007514,-0.57124507,0.82933503,2.8135939,11.619656,2,0.16666667,0,20,2,12,5,2,0.16666667,18,0,9.3009653,5.9671583,3.3618073,3.5938582,5.5745859,3.1958475,1.5302567,1.7415817,2,1,0.94384623,6,0,-0.79077744,-0.45987651,0.20419729,2.2362881,-0.93982822,-0.58208936,0.06112713,2.1189663,-0.52164072,-0.27547947,0.24744362,2.4318523,10.083333,3.8062284,1.8595041,8.6589355,3.2191904,1.5539644,2.322897,6,4,1,0,-1.253,0.40355,3.5380616,0,1,5,1,1,2,0,3.4749999,-3.4749999,2.0448661,-2.0448661,0.15636043,0.19187789,0,32.012836,18.268377,8.458519,41.296692,0,14.708499,0,0,0,0,0,16.070677,31.070162,0.36284682,0.29119816,0.29119816,0.63715321,0.70880181,0.34595501,58.739735,47.140839,47.140839,103.14603,114.74493,56.005188,0.5,1,3.4749999,-3.4749999,0.20316547,0.19568345,0.20989235,0.3434481,0.29119816,0.79010767,0.6565519,0.49890947,33.978584,55.599358,47.140839,127.90718,106.28641,80.766342,3,0,1,0.20316547,0.19568345,1,-1.4074,50.770454,7.7454643,47.799404,71.696709,0,10.486856,0,0,0,0,3.52562,34.862103,50.770454,50.770454,23.424154,0,0,28.671722,0,107.22,0.65002245,4.5849624,2.3822954,6.878418,161.88576,186.60243,13.566921,0,0,0,55.892551,17.212255,67.834602,176.12399,188,17,58,0.15078478,0,0.0087515181,0,0,0,0,0,0,0,0,0.15953629,0,negative
528,Clc1cc2[C@@H]3[C@@H](c4c(Oc2cc1)cccc4)CN(C3)C,asenapine maleate,Source Mulliner,44.670689,0,0,1,1,1,0,12,0,36,0,1,20,18,52.630432,1.4619564,0,0,17,1,0,16,0,1,1,0,0,1.6480635,-2.5254595,-0.59543437,0.6274116,2.7353246,-2.6040862,-0.47236657,0.79044759,2.7742476,-2.2668543,-0.43606469,0.83887655,3.0066495,21.807312,0,0,12,39,0,23,2,0,0,27,0,13.68987,12.099721,10.110366,11.405413,9.7203465,7.3474283,5.2925644,6.932653,2,0,0.74669641,8,0,-0.86329669,-0.38588083,0.05798151,2.7757475,-0.95934427,-0.29163447,0.16065876,2.8959513,-0.51816666,-0.19676091,0.19080326,3.0513804,13.648394,5.3252597,2.390625,11.439782,4.4193363,1.9695359,2.527812,2,0,1,0,3.5480001,-3.91663,8.1168394,0,1,21,1,4,0,0,2.4890001,-2.49,1.0468655,-1.0468655,0.082778007,0.29491305,69.29287,46.774742,0,0,0,0,0,76.675385,66.346657,0,0,0,0,2.503756,0.99042881,0.55630529,0.0095711742,0.0095711742,0.44369471,0,259.08966,145.5258,2.503756,2.503756,116.06761,0,0.375,0.60000002,2.4890001,-2.49,0.1084773,0.3253012,0.81030357,0.46747014,0,0.18969645,0.53252983,0.18969645,211.97008,122.28711,0,49.623337,139.3063,49.623337,5,0,4,0.1084773,0.3253012,0.050000001,4.2585001,10.999887,3.1243138,0,36.879158,6.37115,32.897186,12.322199,123.50229,0,49.635502,8.0946999,0,14.124202,0,29.180204,0,123.50229,36.879158,72.04583,12.47,0.51481563,5.523562,2.75244,8.3975372,261.59341,382.71777,0,0,0,0,245.01083,2.503756,0,285.77399,689,37,114,0.12353822,0,0.40575323,0,0,0,0,0,0,0,0,0.52929145,1,positive
529,Clc1cc(ccc1OC)CNc1nc(ncc1C(=O)NCc1ncccn1)N1CCC[C@H]1CO,avanafil,Source Mulliner,70.102615,0,0,2,4,7,0,18,0,60,3,10,34,20,103.75371,1.7292284,0,0,23,1,0,26,0,7,3,0,0,1.3430673,-2.5468235,-0.65259933,0.68548793,2.7225792,-2.6639936,-0.56935167,0.67375833,2.7079425,-2.3025432,-0.45821241,0.80923653,2.9845886,40.297382,9,0.24324325,18,63,1,37,4,10,0.27027026,44,0,23.915638,19.495115,13.861443,15.38854,16.584049,11.314421,5.716979,7.1742344,1,0,0.78657198,16,0,-0.81968415,-0.44493702,0.079606026,2.7109721,-1.1307505,-0.36656168,0.15534866,2.7549403,-0.52699316,-0.21638787,0.20909277,2.9792411,27.046019,13.5168,7.2874198,20.675365,10.24336,5.4888506,6.2289762,10,3,1,0,0.93599999,-4.4757299,12.935087,0,1,23,0,4,10,2,7.4510002,-7.4510002,3.0949676,-3.0949676,0.083004616,0.12712681,143.1545,103.04583,31.000139,8.6190128,26.005747,12.949531,0,56.375877,41.836849,0,0,22.730305,13.703812,10.408187,0.81738579,0.30873954,0.099700585,0.18261418,0.69126046,0.0829136,384.0322,145.05504,46.842304,85.797585,324.77475,38.955276,0.5,1,7.4510002,-7.4510002,0.096631326,0.11662864,0.55709785,0.27169928,0.099700585,0.44290215,0.72830075,0.34320158,261.74115,127.6524,46.842304,208.08862,342.17737,161.24631,8,0,4,0.096631326,0.11662864,1,2.9646001,57.52018,90.411652,3.9819686,39.365837,32.561287,35.383869,3.5006065,122.21581,37.736813,85.498238,12.84287,23.862217,103.52723,21.135065,21.425074,22.237764,196.83177,44.624619,74.532509,125.39,0.34317648,6.2094536,3.7557645,9.9032993,469.82977,615.27747,38.80098,0,0,11.365152,328.04175,51.01223,63.733055,483.95999,3728,52,174,0.0914855,0,0.81576216,1,0.6,1,2,1,4,1,4,6.5072474,1,positive
530,O=C1N2N(c3cc(ccc3N=C2N(C)C)C)C(=O)C1CCC,azapropazone,Source Mulliner,47.499859,0,0,1,1,3,0,6,0,42,0,3,22,13,66.038773,1.5723517,0,0,16,0,0,20,0,4,2,0,0,1.9166899,-2.5550258,-0.50210136,0.35509908,2.6809111,-2.640759,-0.42504206,0.37725085,2.6770089,-2.3299968,-0.26685157,0.55861723,2.9339144,29.72014,3,0.125,6,44,3,24,5,3,0.125,35,0,16.016144,13.328965,10.723615,11.576985,10.451596,7.4986625,4.4307394,5.3256984,1,1,0.7324549,9,0,-0.85687071,-0.40206781,-0.06984596,2.7032456,-1.0399936,-0.32219014,-0.0033866013,2.7212298,-0.52738041,-0.19016749,0.11264636,2.9770575,16.84375,6.4814816,2.8106508,12.168571,4.6037488,1.9719181,2.5464113,6,0,1,0,2.2720001,-3.7920401,8.3008194,0,1,15,1,3,3,0,3.448,-3.448,1.8473104,-1.8473104,0.14153336,0.18747541,118.98894,26.195261,0,0,15.681574,25.899061,0,54.167339,39.703896,0,0,5.6825762,27.133842,0,0.76265287,0.40416861,0.10469344,0.23734714,0.59583139,0.13265371,239.05544,126.68765,32.816418,74.397057,186.76483,41.580635,0.44444445,0.80000001,3.448,-3.448,0.16502321,0.22853829,0.6143772,0.22902887,0.10469344,0.38562283,0.77097112,0.28092939,192.57805,71.789673,32.816418,120.87444,241.66281,88.058014,5,0,3,0.16502321,0.22853829,1,2.06422,3.0017917,18.542765,47.724434,0,7.5963712,82.579903,0,52.929554,37.736813,72.165527,8.4691,47.724434,22.911634,7.4125876,3.185575,5.513495,90.666367,12.41666,132.44641,56.220001,0.46637034,5.5849624,2.9092741,8.6741362,313.45248,410.07574,32.816418,0,0,0,223.47447,41.580635,32.816418,300.362,916,41,120,0.47974345,0,0.28376287,0,0,0,0,0,0,0,0,0.76350629,1,positive
531,S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(N=[N+]=[N-])c1ccccc1,azidocillin,Source Mulliner,51.103481,0,0,2,4,6,0,6,0,43,3,9,26,14,80.232872,1.8658808,0,0,16,0,0,17,0,5,4,0,1,1.6504104,-2.6445205,-0.54793155,0.57797629,2.8501365,-2.8980501,-0.52063972,0.61658722,2.7546887,-2.3904414,-0.38669768,0.78327489,3.1310637,27.038519,5,0.17857143,6,45,5,28,4,6,0.21428572,34,0,19.060114,14.88171,9.6961527,10.654336,12.274893,8.7797298,4.6873927,5.7718382,4,4,0.84535354,12,0,-0.83765125,-0.39730385,0.067933939,2.7074721,-1.1644926,-0.33167332,0.13835402,2.6727166,-0.53658092,-0.21605732,0.19305076,2.9733164,20.727041,8.1632652,3.9381688,15.945212,6.209435,2.9714549,3.8081059,9,2,1,0,0.67799997,-3.58426,9.4877586,1,1,15,1,3,5,1,5.8740001,-5.875,2.4224122,-2.4224122,0.11714626,0.14101703,43.017204,34.123089,14.559904,8.6190128,23.273705,27.65803,0,61.184849,70.695557,19.760618,0,0,40.700764,7.9044313,0.71682012,0.56969512,0.13828047,0.28317988,0.43030488,0.14489941,251.96024,200.24622,48.605194,99.536926,151.25095,50.931732,0.5,1,5.8740001,-5.875,0.11712632,0.11148936,0.4693045,0.46302184,0.28241423,0.5306955,0.53697819,0.24828124,164.9592,162.75087,99.267807,186.53796,188.74629,87.270157,6,0,3,0.11712632,0.11148936,1,1.7652,18.01075,21.387344,81.897713,25.385227,3.185575,16.663008,0,135.08063,3.9819686,98.871574,9.4099503,71.586647,19.787321,90.260689,17.478609,0,88.215919,18.263031,98.871574,111.43,0.41210872,5.8073549,3.3948767,9.1175518,351.49716,444.08517,58.035835,0,0,5.6825762,188.6028,53.767063,90.852249,375.409,1674,42,140,0.034757528,0,0.056626596,0,0,0,0,0,0,0,0,0.09138412,0,negative
532,O1C(COC(=O)c2c3n(Cc4ccc(cc4)C4=CCCC=C4C=4NC(ON=4)=O)c(OCC)nc3ccc2)=C(OC1=O)C,azilsartan medoxomil,Source Mulliner,80.952621,0,0,3,5,5,0,15,0,68,1,6,42,25,112.52932,1.654843,0,0,30,0,0,26,0,4,8,0,0,1.0653349,-2.4972825,-0.59836274,0.64367831,2.4666388,-2.4341307,-0.50488722,0.75851482,2.619359,-2.2144806,-0.42596585,0.83144552,2.7717113,44.837383,9,0.19148937,16,73,7,47,3,10,0.21276596,50,0,29.216602,22.839314,17.731686,19.982399,20.406219,13.358872,8.6234446,11.200274,0,0,0.79344809,20,0,-0.81277692,-0.4266738,0.070134275,2.7684019,-1.173142,-0.29772127,0.15546174,2.8742144,-0.51368326,-0.20354202,0.18943204,3.0603428,31.961069,14.6135,7.3724008,23.210974,10.524109,5.2784243,5.8160672,12,1,0,3,5.8309999,-9.6024799,14.995243,0,1,32,0,6,9,4,6.664,-6.664,3.5795746,-3.5795746,0.11628205,0.087896459,44.8624,116.19057,23.409813,19.809576,17.440542,14.708499,40.15799,86.033409,85.784325,10.885262,5.9023595,32.816418,18.711325,5.0075121,0.75304323,0.46987006,0.10836321,0.24695677,0.53012991,0.13859355,392.87772,245.14061,56.535255,128.84229,276.57938,72.30703,0.5,1,6.664,-6.664,0.13055222,0.085534215,0.55178756,0.40567869,0.17620625,0.44821244,0.59432131,0.27200618,287.8786,211.65068,91.930321,233.8414,310.06931,141.91107,10,0,6,0.13055222,0.085534215,0.66666669,5.4617,29.010639,45.87796,44.218426,41.852516,33.418941,33.072292,0,166.26251,37.736813,137.20181,14.95452,115.80508,49.084373,18.01075,27.614929,7.4738488,214.96504,69.045853,66.652031,139.57001,0.3002032,6.5545888,4.0636835,10.49245,521.71997,719.08673,57.2686,0,0,5.6825762,338.48563,99.414978,62.951176,570.55798,6643,68,228,0.022558685,0,0.91137105,1,1,1,4,1,4,1,4,6.9339299,1,positive
533,S1CC(N=C1C(N)C(CC)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@H](CC)C)C(=O)NCCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCN)[C@H](CC)C)Cc1ccccc1)Cc1[nH]cnc1)CC(O)=O)CC(=O)N,bacitracin,Source Chen,219.27168,0,0,3,5,21,0,11,0,203,20,41,100,51,334.93677,1.6499348,0,0,66,0,0,103,0,17,16,0,1,1.6319159,-2.7033873,-0.52289259,0.46657717,2.7016859,-2.8832593,-0.49937168,0.39394861,2.6948645,-2.4506509,-0.3257792,0.62639123,2.9569018,136.87231,35,0.33980581,11,206,15,103,7,39,0.37864077,180,0,74.33683,58.968105,42.506977,44.730228,47.386906,35.087315,21.746527,23.581285,15,3,0.76435828,36,0,-0.84590584,-0.39229032,0.07048887,3.3690228,-1.3705767,-0.39588973,0.054200001,3.2838781,-0.53374708,-0.22796108,0.18261191,3.5987036,92.383827,49.210495,33.403419,72.878578,38.723202,26.240044,28.220919,33,20,0,3,-0.77600002,-11.483,37.383717,0,1,37,0,3,49,4,0,0,11.524693,-11.524693,0.022738056,0.032084659,346.40381,127.23808,73.347,120.66618,176.04272,29.416998,0,76.310059,237.35988,19.760618,0,5.6825762,195.61946,37.13113,0.69280314,0.39575934,0.16500811,0.30719689,0.60424066,0.14218877,1001.0856,571.86371,238.43318,443.89288,873.11481,205.45972,0.5,1,0,0,0,0,1,0,0,0,1,0,1444.9785,0,0,0,1444.9785,0,18,0,4,0,0,1,-1.67766,296.80981,96.503769,398.64017,104.88317,23.585506,54.522339,0,122.21581,245.28928,298.82767,36.930519,334.07101,33.57106,283.31741,53.725948,98.691559,405.24188,133.83096,298.82767,530.87,0.14479625,7.6865005,4.8962474,13.02306,1444.9785,1861.3248,168.48563,0,0,80.250824,748.01807,218.2775,349.85428,1422.719,68376,154,484,0.07142204,0,0.98467165,1,0.6000000238418579,1,2,1,2,1,4,5.6560936,0,negative
534,Oc1ccc(N=Nc2ccc(cc2)C(=O)NCCC(O)=O)cc1C(O)=O,balsalazide disodium;balsalazide,Source Mulliner,48.033894,0,0,3,5,8,0,12,0,41,6,14,26,14,71.304741,1.73914,0,0,17,0,0,15,0,3,6,0,0,1.6316462,-2.4569271,-0.63692892,0.69991094,2.4715641,-2.6337132,-0.54648507,0.7799508,2.3988876,-2.2044923,-0.48212147,0.84406614,2.7134006,21.252106,7,0.25925925,12,42,4,27,4,8,0.2962963,26,0,19.104084,13.416478,9.4556656,10.982763,12.363081,7.4469142,4.9129543,6.6742344,0,0,0.82072538,16,0,-0.83422679,-0.49088269,0.12177493,2.3550034,-1.1608802,-0.37259954,0.16800368,2.4739075,-0.50178003,-0.23884007,0.23938517,2.6379073,22.29081,11.111111,7.5102043,15.33188,7.5177526,5.0218172,4.4331264,9,4,1,0,2.2079999,-2.9090199,9.1441154,1,1,13,1,2,7,1,5.6799998,-5.6799998,2.7026212,-2.7026212,0.10870916,0.13285302,32.46241,62.625175,0,8.6190128,30.972517,42.366531,0,85.784325,0,18.842079,0,0,40.700764,23.439512,0.6024453,0.48802969,0.18547712,0.39755473,0.51197034,0.2120776,208.33301,168.76668,64.140274,137.47932,177.04564,73.33905,0.5,1,5.6799998,-5.6799998,0.11602113,0.12852113,0.5393725,0.48802969,0.18547712,0.46062747,0.51197034,0.27515036,186.52167,168.76668,64.140274,159.29066,177.04564,95.150383,8,1,2,0.11602113,0.12852113,1,2.7103,43.395977,20.749712,23.862217,69.21003,54.095581,33.326015,0,123.50229,18.868406,10.756924,9.02701,71.586647,58.711243,68.781204,11.614578,5.513495,142.3707,39.189289,0,148.64999,0.40176207,5.7548876,3.8318796,9.0516462,345.81232,435.37341,32.409,0,0,5.6825762,173.04216,42.366531,105.92618,357.32199,2087,36,126,0.26941136,0,0.048840061,0,0.1,0,0,0,1,0,0,1.4182514,1,positive
535,O(C(=O)N(C)C)c1cc(cc(OC(=O)N(C)C)c1)C(O)CNC(C)(C)C,bambuterol,Source Mulliner,58.326996,0,0,2,3,4,0,6,0,55,2,6,26,16,85.670158,1.5576392,0,0,18,0,0,29,0,3,5,0,0,2.7480261,-2.7031066,-0.20815818,0.052102391,2.6270456,-2.7885499,0.037603915,0.18206696,2.6309032,-2.4328432,0.092678539,0.17947583,2.8916862,42.071003,7,0.26923078,6,55,2,26,7,10,0.38461539,47,0,20.06855,16.491142,13.016508,13.792529,11.885736,8.2515392,3.9289742,4.6910715,1,1,0.72572517,11,0,-0.84430861,-0.39328799,-0.11469682,2.649826,-1.1526226,-0.2278143,-0.037,2.7080889,-0.522995,-0.10786795,-0.023543073,2.8972692,24.038462,10.518627,9.1745148,19.465607,8.4413109,7.3153448,6.3198171,8,2,1,0,1.983,-2.06725,9.8343925,0,1,6,1,1,6,0,5.098,-5.098,2.5450647,-2.5450647,0.14451464,0.15163203,204.25096,38.883511,8.6190128,0,10.324173,0,38.399021,95.216286,0,0,0,27.133842,5.0075121,7.9044313,0.79627937,0.3104201,0.091903202,0.20372064,0.6895799,0.11181745,346.96976,135.26207,40.045784,88.768982,300.47668,48.723194,0.45454547,0.83333331,5.098,-5.098,0.15300117,0.17653982,0.52163994,0.18134499,0.091903202,0.47836003,0.81865501,0.38645685,227.29875,79.019035,40.045784,208.44,356.7197,168.39421,6,0,1,0.15300117,0.17653982,0.69230771,2.3243999,65.395752,20.881901,0,18.439579,3.185575,131.58875,0,52.929554,6.4686494,158.18933,9.86905,47.724434,53.633629,18.01075,20.141081,0,52.929554,33.072853,231.56679,91.339996,0.39124358,5.7004399,3.3991873,9.1337118,435.73874,506.31564,27.133842,0,0,0,319.13229,43.406532,46.383339,367.44598,1766,35,126,0.17351864,0,0.067412287,0,0.6,1,0,0,0,0,1,0.84093094,1,positive
536,O(C(=O)C=1[C@@H](\C(=C(/OC)\O)\C(=NC=1C)C)c1cc([N+](=O)[O-])ccc1)[C@@H]1CCN(C1)Cc1ccccc1,barnidipine,Source Mulliner,74.968994,0,0,3,4,5,0,12,0,65,1,6,36,25,101.92583,1.5680897,0,0,27,0,0,29,0,3,6,0,0,1.4571152,-2.542661,-0.55667818,0.62350899,2.7174494,-2.5950472,-0.46247792,0.70003849,2.6744726,-2.2624145,-0.42496124,0.76219243,2.9679675,41.049004,7,0.17948718,12,68,5,39,2,8,0.20512821,51,0,25.819262,20.509377,16.679279,18.543242,17.278095,11.732708,8.2681265,10.662269,2,0,0.75278586,16,0,-0.85242414,-0.40879503,0.068739556,2.8749356,-0.94550389,-0.27768195,0.13890429,2.9268999,-0.52249271,-0.19246881,0.17714278,3.1312366,28.994083,13.375207,7.1585665,22.175753,10.146492,5.3994403,6.2501688,9,1,1,0,4.4050002,-5.9462199,13.417005,1,1,24,0,4,8,3,6.2399998,-6.2410002,2.8320799,-2.8320799,0.10335918,0.12011666,168.67287,66.591522,0,14.708499,10.324173,21.408051,0,50.613747,85.784325,0,0,0,53.180546,12.775052,0.79819018,0.41803533,0.13625534,0.20180982,0.58196467,0.065554485,386.37097,202.35367,65.955597,97.68782,281.70511,31.732224,0.5,1,6.2399998,-6.2410002,0.14535256,0.12978689,0.6463334,0.38235828,0.13625534,0.35366657,0.61764169,0.21741123,312.86337,185.08389,65.955597,171.19542,298.97488,105.23981,8,1,4,0.14535256,0.12978689,1,4.927,0,20.712141,52.330643,113.19939,6.37115,68.598579,4.4107962,158.78867,18.868406,87.848358,13.47312,52.947609,19.909843,76.320236,33.679775,2.7567475,196.09665,47.381367,102.0359,117.18,0.3281796,6.2854023,3.7624068,10.064539,484.05878,652.96655,21.753254,0,0,0,350.38715,72.551353,35.320175,491.54398,4063,59,188,0.041215096,0,0.89882612,1,0.9,1,3,1,4,1,4,6.8400412,1,positive
537,O(CCN1CCCCCC1)c1ccc(cc1)Cn1c2c(cc(O)cc2)c(C)c1-c1ccc(O)cc1,bazedoxifene acetate,Source Mulliner,80.076965,0,0,3,4,4,0,21,0,69,2,6,35,30,94.552849,1.370331,0,0,30,0,0,34,0,2,3,0,0,1.1229216,-2.6649077,-0.64220047,0.70342356,2.6929202,-2.7477562,-0.53807992,0.80591482,2.7663159,-2.3875616,-0.49986199,0.85431087,2.9565709,43.045036,7,0.17948718,22,73,0,39,3,7,0.17948718,51,0,24.200096,20.411917,18.214813,20.338287,17.080521,12.636459,9.9843216,12.717912,0,0,0.69026542,18,0,-0.85584831,-0.39921048,0.082793862,2.8300846,-0.9615373,-0.29639506,0.16445385,2.9686503,-0.53036267,-0.21605732,0.19305076,3.1192729,26.60092,12.697531,6.7160492,20.666887,9.7872515,5.1471238,5.7792006,5,2,1,1,7.3379998,-6.0726299,14.027713,0,1,29,0,5,10,3,4.5669999,-4.5689998,2.3897438,-2.3897438,0.090935931,0.15057351,101.10475,117.70674,0,0,20.648346,0,0,154.9449,66.422241,0,0,0,0,18.038837,0.91921079,0.49994376,0.037669919,0.080789194,0.50005627,0.04311927,440.17865,239.40598,18.038837,38.687183,239.45984,20.648346,0.5,1,4.5669999,-4.5689998,0.098532952,0.17728168,0.76380163,0.3563816,0.051660374,0.23619837,0.6436184,0.18453799,365.75848,170.65897,24.738388,113.10732,308.20685,88.368935,9,0,5,0.098532952,0.17728168,1,6.5974202,61.77034,5.0234065,0,76.244995,6.37115,0,0,204.73445,75.473625,67.49588,14.15926,0,66.793747,0,22.101435,10.659424,287.98822,76.244995,33.326015,57.860001,0.34185782,6.2854023,3.9534104,9.9389458,478.86581,681.78558,2.503756,0,0,0,417.40118,0,29.637598,470.61298,4234,58,186,0.11359995,0,0.89511144,1,0.7,1,3,1,2,1,4,4.7087116,1,positive
538,Clc1ccc(cc1)Cc1ccc(OC(CC)(C(OCC)=O)C)cc1,beclobrate,Source Mulliner,55.122238,0,0,2,3,2,0,12,0,47,0,2,24,20,65.830299,1.4006447,0,0,20,1,0,23,0,0,3,0,0,1.7377276,-2.5825737,-0.61314201,0.59966958,2.63431,-2.6457264,-0.43799996,0.75831634,2.6186111,-2.3622463,-0.41301587,0.85218388,2.8479469,30.353762,7,0.28,12,48,1,25,5,8,0.31999999,35,0,17.57914,15.098761,12.740123,14.164926,11.463675,8.5397263,6.8676081,8.6389246,1,1,0.72603881,15,0,-0.76867908,-0.38159937,0.013456126,2.5869274,-0.93342507,-0.26386139,0.14819899,2.6779132,-0.5242427,-0.18777971,0.19305076,2.843245,20.313601,9.6297579,6.046401,16.861305,7.9245377,4.9449048,5.5674186,3,0,1,1,5.8467398,-5.8775001,9.8725014,0,1,12,1,2,7,1,3.026,-3.0280001,1.5958388,-1.5958388,0.18461284,0.20586695,59.969765,66.063675,0,0,0,14.708499,0,108.33468,97.349243,0,0,0,13.566921,5.0075121,0.90881395,0.61440593,0.050888818,0.091186047,0.38559404,0.040297225,331.71735,224.25835,18.574432,33.282932,140.74194,14.708499,0.46666667,0.875,3.026,-3.0280001,0.21777925,0.18824306,0.84401232,0.41263717,0.050888818,0.15598765,0.58736283,0.10509884,308.06476,150.61269,18.574432,56.935539,214.38759,38.361107,8,0,2,0.21777925,0.18824306,1,5.0413699,10.999887,7.7454643,34.862103,20.926258,6.37115,18.868406,3.5006065,141.14548,18.868406,144.37012,9.6657,34.862103,10.999887,0,15.115185,0,178.88228,28.671722,139.12669,35.529999,0.42571631,5.643856,3.6186826,8.8354092,365.00027,477.73477,16.070677,0,0,0,315.34607,17.212255,16.070677,346.854,1552,35,118,0.34792644,0,0.065083452,0,0.5,1,0,0,0,0,1,0.91300988,1,positive
539,Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)C(C)c1ccccc1,bemetizide,Source Mulliner,51.556686,0,0,2,3,4,0,12,0,41,3,7,25,15,82.301384,2.0073509,0,0,15,1,0,16,0,3,4,0,2,1.7251757,-2.6767478,-0.60693175,0.65844566,2.634038,-2.7925339,-0.50804216,0.76164389,2.6331062,-2.3678896,-0.4604646,0.80768639,2.9483259,31.523312,3,0.11111111,12,43,0,27,4,3,0.11111111,31,0,18.405413,15.489879,8.6961527,9.9911995,11.593172,10.703264,4.7647429,6.3601732,2,2,0.90569842,12,0,-0.88693827,-0.3944937,0.072369337,2.7112734,-1.348287,-0.41954592,0.15585257,2.751158,-0.51247567,-0.18290684,0.18156795,2.9939587,19.753086,7.197279,4.1352797,19.092773,6.9464879,3.9868095,5.305109,7,4,1,0,1.83,-4.0409298,9.7021914,0,1,17,1,3,3,0,6.75,-6.75,1.9397635,-1.9397635,0.15968351,0.19729632,63.007088,38.476715,26.880259,0,0,0,8.3692026,23.082457,109.60414,34.546043,9.0437498,32.016521,0,0.13689101,0.88259864,0.60385895,0.093154274,0.11740137,0.39614105,0.024247097,304.64044,208.42981,32.153416,40.522617,136.73326,8.3692026,0.5,1,6.75,-6.75,0.21437037,0.14488889,0.59999359,0.58432448,0.2194418,0.40000644,0.41567555,0.18056463,207.09563,201.68723,75.74321,138.06744,143.47585,62.324242,6,0,3,0.21437037,0.14488889,1,1.821,47.69643,114.35413,16.834627,0,3.185575,3.1014678,7.9114027,123.50229,0,75.231407,9.54144,96.343376,0,19.506466,14.650119,52.058933,123.50229,0,85.756142,118.36,0.42433795,5.7548876,3.3211215,8.9997587,345.16309,443.74042,64.033043,0,0,33.892902,193.65544,31.401779,97.925949,401.89499,1436,44,138,0.11577579,0,0.26810485,0,0,0,0,0,1,0,0,1.3838806,1,positive
540,O1C(COC(=O)c2n(Cc3ccc(cc3)-c3ccccc3-c3nn[nH]n3)c(nc2C(O)(C)C)CCC)=C(OC1=O)C,benicar;olmesartan medoxomil,Source Mulliner,82.455788,0,0,3,5,8,0,22,0,71,3,11,41,25,117.52433,1.6552722,0,0,29,0,0,30,0,6,6,0,0,1.2282922,-2.5175207,-0.53500921,0.57358479,2.5683844,-2.4274428,-0.44260639,0.63798958,2.6628952,-2.2931049,-0.38439891,0.79200232,2.8062348,44.420212,10,0.22222222,22,75,3,45,4,11,0.24444444,50,0,29.14769,23.171753,17.947229,19.913485,19.651217,13.162718,8.9164848,11.247367,0,0,0.77156627,18,0,-0.83134323,-0.38751027,0.021510968,2.8495145,-0.96363878,-0.27357423,0.069261536,2.9293764,-0.52686417,-0.18130697,0.17791802,3.1122692,32.395061,14.4,7.8096271,23.758308,10.473366,5.6463394,6.0690107,12,2,0,3,5.5830002,-8.4544497,15.054539,0,1,27,0,5,10,4,6.3239999,-6.3239999,3.3893373,-3.3893373,0.12280875,0.11297766,79.156029,72.83548,47.999477,0,30.133749,0,35.666977,84.729469,116.78691,18.842079,7.6138182,19.249496,18.574432,10.271297,0.78980529,0.50948197,0.088759638,0.21019474,0.49051803,0.1214351,427.96326,276.0675,48.095226,113.89595,265.79172,65.800728,0.5,1,6.3239999,-6.3239999,0.13757116,0.11179633,0.65239215,0.37640989,0.16018249,0.34760785,0.62359011,0.18742537,353.5047,203.96117,86.796356,188.35452,337.89804,101.55816,9,0,5,0.13757116,0.11179633,1,5.0913701,25.385227,86.099907,49.54015,20.926258,34.889206,29.355261,0,153.03012,18.868406,175.60585,14.6489,80.724098,93.936348,16.540485,21.513847,11.884645,197.32187,38.47504,133.30406,154.34,0.30124658,6.4918532,3.9589658,10.437341,541.85919,723.9754,55.396961,0,0,0,357.22702,65.559372,91.544426,558.59497,6025,65,220,0.027890954,0,0.92048085,1,1,1,4,1,4,1,4,6.9483719,1,positive
541,s1c2CCCCc2c2c1NC(=O)CN=C2c1ccccc1,bentazepam,Source Mulliner,46.490688,0,0,1,1,2,0,11,0,37,1,3,21,16,57.262905,1.5476462,0,0,17,0,0,16,0,2,1,0,1,1.5838041,-2.6419399,-0.6482026,0.58243114,2.6007326,-2.5297081,-0.53807992,0.68841463,2.7244656,-2.3775508,-0.43902916,0.75109673,2.8885326,22.709312,1,0.041666668,11,40,2,24,2,1,0.041666668,27,0,14.23384,12.502492,9.9222851,11.112519,10.3265,8.1900473,5.721344,7.2079082,0,0,0.75341636,9,0,-0.82090044,-0.4402236,0.079252191,2.6513865,-1.0067921,-0.26386139,0.13961267,2.7648675,-0.52225161,-0.20102207,0.2070553,2.967298,14.583333,6.2456746,2.8125,11.457793,4.843533,2.1593249,2.6426764,3,1,1,0,3.073,-4.9572101,8.6230211,0,1,22,1,4,1,0,2.997,-2.997,1.4671438,-1.4671438,0.1676776,0.22732268,47.215778,36.557255,13.192325,28.379631,12.949531,0,0,37.013794,65.459122,0,0,0,19.249496,0.13689101,0.87570465,0.46841249,0.074518941,0.12429538,0.53158748,0.049776439,227.8179,121.8593,19.386389,32.335918,138.29453,12.949531,0.44444445,0.80000001,2.997,-2.997,0.18985653,0.23223223,0.76611221,0.41907209,0.074518941,0.23388781,0.58092791,0.15936887,199.30701,109.02321,19.386389,60.846809,151.13062,41.460419,5,0,4,0.18985653,0.23223223,1,3.4163401,0,26.026281,23.862217,18.439579,10.915126,54.522339,0,88.215919,37.736813,32.20726,8.6538696,23.862217,16.78553,0,10.915126,18.940325,163.68954,26.455109,31.277687,41.459999,0.49641782,5.5849624,2.8917315,8.530736,260.15381,393.39999,19.249496,0,0,5.6825762,201.8224,19.649082,24.932074,296.39398,822,37,116,0.24457839,0,0.44713563,0,0.1,0,0,0,0,0,0,0.79171401,1,positive
542,Oc1ccc(cc1)CC(NC(=O)c1ccccc1)C(=O)Nc1ccc(cc1)C(O)=O,bentiromide,Source Mulliner_Liew,60.02586,0,0,4,6,5,0,18,0,50,5,10,30,20,78.102684,1.5620537,0,0,23,0,0,20,0,2,5,0,0,1.5479367,-2.515342,-0.64291567,0.70152384,2.5404294,-2.7269049,-0.53807992,0.80591482,2.4556251,-2.2461598,-0.49986199,0.85431087,2.8038449,26.05814,7,0.21875,18,52,3,32,4,9,0.28125,31,0,21.509861,15.909183,12.79001,15.095648,14.418724,9.2021561,7.1038947,9.8989792,1,1,0.75717622,14,0,-0.81494433,-0.45628482,0.11113454,2.6037698,-1.1621674,-0.36026224,0.16445385,2.6367753,-0.4966287,-0.22951761,0.21454443,2.8845017,24.638672,12.296376,7.8284025,16.671856,8.1984158,5.1650143,4.5560937,7,4,1,0,3.352,-4.9642601,11.265543,0,1,18,1,3,7,0,6.263,-6.263,2.8216245,-2.8216245,0.1032162,0.12752666,28.348715,68.173927,3.1459606,17.238026,33.597878,27.65803,0,100.24777,61.274521,0,0,0,40.700764,15.808863,0.70275825,0.55031544,0.14263104,0.29724175,0.44968459,0.15461071,278.42892,218.03192,56.509624,117.76553,178.16254,61.255905,0.5,1,6.263,-6.263,0.10122944,0.11655756,0.65130877,0.55031544,0.14263104,0.3486912,0.44968459,0.20606017,258.04492,218.03192,56.509624,138.14952,178.16254,81.639893,7,0,3,0.10122944,0.11655756,1,3.0701699,43.395977,36.273781,27.844185,25.385227,57.281158,18.868406,0,229.36139,0,8.0001755,11.1538,71.586647,25.385227,43.395977,18.782122,20.767498,248.2298,18.263031,0,115.73,0.37005648,6,3.6397929,9.5391121,396.19446,534.11871,27.133842,0,0,11.365152,249.80217,40.607563,79.199753,404.422,2664,43,150,0.5379886,1,0.29470763,0,0.1,0,1,0,1,0,1,2.9326963,1,positive
543,Clc1ccc(cc1)C(=O)NCC(=O)NO,benurestat,Source Mulliner,28.627136,1,0,0,1,3,0,6,0,24,3,6,15,8,46.225563,1.9260651,0,0,9,1,0,9,0,2,3,0,0,2.2048173,-2.3626075,-0.6182344,0.65162641,2.3820608,-2.6640663,-0.54497701,0.77972579,2.310143,-2.0837603,-0.4342373,0.86097819,2.6480854,12.174863,3,0.2,6,24,2,15,3,5,0.33333334,16,0,11.259149,8.4141111,5.0165076,5.8449349,7.130229,4.4772758,2.4249206,3.3745749,0,0,0.87788844,10,0,-0.82471478,-0.41846007,0.099951833,2.1569097,-1.1693596,-0.42388061,0.18791644,2.1884298,-0.48373896,-0.22746174,0.23794016,2.4406114,13.066667,6.5540166,4.5714288,9.9022093,4.8590717,3.3286331,3.2077034,5,3,1,0,0.62300003,-2.34725,5.6110096,1,1,6,1,1,3,0,3.477,-3.477,1.6676161,-1.6676161,0.15785399,0.20582987,6.7282863,38.784641,0,17.238026,10.324173,25.899061,0,49.019615,29.581947,0,0,5.3395767,38.299984,0.13689101,0.63858646,0.55286556,0.19776832,0.36141357,0.44713441,0.16364524,141.35251,122.37801,43.776451,79.999687,98.97419,36.223236,0.5,1,3.477,-3.477,0.16364682,0.2099511,0.50111163,0.55286556,0.19776832,0.49888837,0.44713441,0.30112004,110.92216,122.37801,43.776451,110.43004,98.97419,66.653587,5,0,1,0.16364682,0.2099511,1,0.57520002,38.635834,10.517568,49.46632,18.439579,27.047791,0,3.5006065,70.572739,0,39.148643,5.4556699,47.724434,0,64.239937,6.6861815,0,70.572739,28.957146,39.148643,78.43,0.56650949,4.9068904,3.0579009,7.4740329,221.3522,260.43741,27.133842,0,0,16.567839,119.84372,25.899061,60.667202,228.63499,418,18,68,0.15847588,0,0.041325167,0,0,0,0,0,0,0,0,0.19980104,1,positive
544,O=Cc1ccc(NCCCC)cc1,benzonatate,Source Mulliner,31.263895,1,0,0,1,1,0,6,0,28,1,2,13,10,37.94883,1.3553154,0,0,11,0,0,15,0,1,1,0,0,2.0526261,-2.6050048,-0.64425242,0.70187253,2.5326216,-2.5642962,-0.53807992,0.7971853,2.6429675,-2.3417711,-0.49986199,0.85431087,2.7982364,18.016106,5,0.38461539,6,28,1,13,6,5,0.38461539,21,0,9.5186615,7.9163198,7.0080719,7.8115549,6.3637033,4.656405,3.8171492,4.7483482,0,0,0.6601826,10,0,-0.83027458,-0.38344553,0.081878476,2.2944481,-0.98142689,-0.26386139,0.16445385,2.4104054,-0.52717841,-0.21605732,0.19305076,2.5716991,11.076923,6.4533334,4.1522493,8.0346708,4.5418749,2.847913,2.8071132,2,1,1,0,2.8770001,-2.2316501,5.5140343,0,1,6,1,1,5,0,2.039,-2.039,0.93073982,-0.93073982,0.1613767,0.3177042,60.488888,17.061544,12.884399,18.504883,0,0,0,33.211121,51.958797,0,0,0,13.703812,0,0.93405712,0.4757812,0.065942854,0.065942854,0.5242188,0,194.10963,98.873734,13.703812,13.703812,108.93972,0,0.5,1,2.039,-2.039,0.20794506,0.4261893,0.74005514,0.30182564,0.065942854,0.25994483,0.69817436,0.19400199,153.79341,62.723427,13.703812,54.020035,145.09003,40.316223,5,1,1,0.20794506,0.4261893,1,2.7111001,0,18.01075,20.14522,18.439579,27.047791,0,0,70.572739,37.736813,36.082764,5.5227199,23.862217,0,0,3.185575,20.767498,108.30955,18.439579,53.471233,29.1,0.6193822,4.7004399,3.0130005,7.0277357,207.81345,268.48178,13.566921,0,0,5.6825762,153.46701,22.058474,19.249496,177.24699,294,14,56,0.18191357,0,0.022695601,0,0,0,0,0,0,0,0,0.20460917,1,positive
545,O=C(c1ccccc1)c1ccccc1,benzophenone,Source Mulliner,30.34993,1,1,0,0,1,0,12,0,24,0,1,14,12,28.714102,1.1964209,0,0,13,0,0,10,0,0,1,0,0,1.8410892,-2.2169514,-0.64789987,0.69860518,2.2239871,-2.1380906,-0.53807992,0.80591482,2.3222389,-1.8904934,-0.49986199,0.85431087,2.5526593,11.89007,2,0.13333334,12,25,1,15,1,2,0.13333334,12,0,9.8031187,7.6817508,7.2735028,8.8031187,6.8770099,4.5254912,4.3213673,6.2996597,0,0,0.67626929,8,0,-0.75229549,-0.38805467,0.079978652,2.2055237,-0.77657133,-0.26386139,0.16445385,2.3245893,-0.40665177,-0.21605732,0.19305076,2.5149007,10.515555,5.1855955,2.75,6.6958628,3.1728818,1.6315471,1.5175129,1,0,1,0,3.421,-3.45769,5.7991276,0,1,12,1,2,2,0,2.0699999,-2.0699999,0.85811549,-0.85811549,0.22507195,0.33405071,4.4170794,42.653858,0,8.458519,0,0,0,0,122.54904,0,0,0,13.566921,0,0.92920822,0.71024895,0.070791781,0.070791781,0.28975102,0,178.07849,136.11597,13.566921,13.566921,55.529457,0,0.5,1,2.0699999,-2.0699999,0.19227053,0.27536231,0.88507193,0.71024895,0.070791781,0.11492808,0.28975102,0.044136297,169.61998,136.11597,13.566921,22.02544,55.529457,8.458519,4,1,2,0.19227053,0.27536231,1,2.9175999,0,5.6876111,0,0,30.233366,0,0,176.43184,0,0,5.63165,23.862217,0,0,6.37115,0,176.43184,5.6876111,0,17.07,0.61744827,4.9068904,2.7419138,7.3025255,191.64542,269.45181,13.566921,0,0,0,162.50203,8.458519,13.566921,182.222,307,18,68,0.15677609,0,0.004277328,0,0,0,0,0,0,0,0,0.16105342,0,negative
546,Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)Cc1ccccc1,benzylhydrochlorothiazide,Source Mulliner,48.4631,0,0,2,3,4,0,12,0,38,3,7,24,14,78.060417,2.0542216,0,0,14,1,0,14,0,3,4,0,2,1.6732761,-2.6318641,-0.60714269,0.65904397,2.6017666,-2.7915664,-0.51426959,0.76357245,2.5388873,-2.3102984,-0.46088907,0.80871969,2.921948,29.336899,3,0.11538462,12,40,0,26,3,3,0.11538462,28,0,17.53517,14.619636,7.8259091,9.1209555,11.165651,10.265707,4.3271856,5.932653,1,1,0.92501217,12,0,-0.88748342,-0.39451471,0.072456598,2.6347229,-1.3482859,-0.43786871,0.15586407,2.6550395,-0.50188005,-0.18509975,0.18158102,2.9191861,18.781065,6.9575,4.2332363,18.126635,6.7043338,4.074513,5.0636253,7,4,1,0,1.46,-3.83916,9.2410107,0,1,17,1,3,3,0,6.75,-6.75,1.8939553,-1.8939553,0.1635457,0.20217812,54.476315,38.476715,26.880259,0,0,0,8.3692026,31.78377,90.856468,34.546043,9.0437498,32.016521,0,0.13689101,0.87592053,0.60744637,0.098453149,0.12407949,0.39255363,0.025626341,286.06332,198.38344,32.153416,40.522617,128.2025,8.3692026,0.5,1,6.75,-6.75,0.21437037,0.14488889,0.57724005,0.61756247,0.23192428,0.42275992,0.3824375,0.19083565,188.51849,201.68723,75.74321,138.06744,124.89871,62.324242,6,0,3,0.21437037,0.14488889,1,1.2599699,47.69643,114.35413,16.834627,0,3.185575,21.969873,3.5006065,123.50229,0,41.905392,9.0703402,96.343376,0,19.506466,10.239323,52.058933,142.3707,0,52.43013,118.36,0.43739632,5.7004399,3.3257031,8.8726015,326.58594,419.31125,64.033043,0,0,33.892902,177.84694,31.401779,97.925949,387.86801,1317,40,132,0.090070508,0,0.33454216,0,0.1,0,0,0,1,0,0,1.5246127,1,positive
547,S1C(C)(C)C(NC1C(NC(=O)Cc1ccccc1)C(=O)NCCCCC(N)C(O)=O)C(O)=O,benzylpenicilloyl polylysine,Source Mulliner,72.169373,0,0,3,5,8,0,6,0,65,8,16,33,19,109.83664,1.6897944,0,0,22,0,0,32,0,4,6,0,1,1.943083,-2.6559389,-0.53176218,0.55508143,2.770921,-2.8526151,-0.52130103,0.62042409,2.7049859,-2.4054623,-0.36859086,0.69103199,3.0616336,42.414623,12,0.35294119,6,66,4,34,8,14,0.41176471,56,0,24.595648,19.561201,13.731687,14.76722,15.507745,11.650174,7.0140724,8.16325,4,4,0.7833308,16,0,-0.8417446,-0.41392791,0.07581538,2.8590403,-1.363521,-0.39159557,0.12767638,2.8058312,-0.52738178,-0.22688155,0.18577787,3.1156914,29.231834,13.921231,9.5206614,24.567261,11.633063,7.9227476,8.6603794,10,7,1,1,-0.97373003,-3.4962101,12.575179,0,1,11,0,2,13,4,8.283,-8.2840004,3.7182918,-3.7182918,0.07479874,0.095255479,81.438499,55.357769,32.14896,17.238026,46.547409,29.416998,0,65.807831,61.274521,19.760618,0,0,54.404575,22.459982,0.6854434,0.46044075,0.15820466,0.3145566,0.53955925,0.15635195,333.02621,223.70753,76.864555,152.82896,262.14767,75.964409,0.5,1,8.283,-8.2840004,0.079560548,0.11950748,0.4810425,0.329539,0.19887649,0.5189575,0.670461,0.320081,233.71701,160.10823,96.625175,252.13818,325.74695,155.51302,8,1,2,0.079560548,0.11950748,1,0.30656999,86.929436,26.008495,109.7419,69.21003,3.185575,18.868406,0,88.215919,56.605217,98.871574,12.45671,95.448868,0,104.8027,17.478609,32.897186,163.68954,44.448074,98.871574,170.85001,0.33706582,6.0874629,3.8063865,9.8096743,485.85519,613.51605,27.133842,0,0,11.365152,272.13629,55.316059,116.19174,480.586,3559,47,162,0.097412378,0,0.55575687,1,0.4,0,0,0,0,0,1,1.0531693,0,negative
548,Fc1ccc(cc1)C=1c2c(OC3(CCCC3)C=1\C=C\[C@H](O)C[C@H](O)CC(OCC)=O)cccc2,bervastatin,Source Mulliner,74.517586,0,0,3,4,4,0,12,0,65,2,6,34,28,91.658241,1.4101268,0,0,28,0,1,31,0,0,5,0,0,1.4590414,-2.5992112,-0.61851615,0.67116636,2.7660997,-2.6466613,-0.54190451,0.73893142,2.849277,-2.3699517,-0.46763286,0.8121146,3.0131679,39.882416,8,0.21621622,12,68,3,37,6,9,0.24324325,53,0,24.131182,19.375088,16.877951,18.716969,16.414652,11.907123,10.096571,12.435202,2,0,0.73149347,16,0,-0.79350764,-0.39981478,0.077258319,2.9505224,-0.89156914,-0.30772203,0.14587183,3.0456984,-0.53139472,-0.21683031,0.18211575,3.2124138,27.046019,12.497042,6.6675067,21.532272,9.876585,5.2422934,6.2548623,5,2,1,0,5.9720001,-6.0212698,12.949946,0,1,23,0,4,9,2,4.744,-4.7459998,2.5725119,-2.5725119,0.10286728,0.15206543,74.89064,101.63639,9.0208454,0,20.648346,14.708499,0,79.540634,103.18695,0,0,11.908636,13.566921,20.542593,0.81902611,0.50871903,0.10234205,0.18097389,0.49128097,0.078631841,368.27545,228.74574,46.01815,81.374992,220.90472,35.356846,0.5,1,4.744,-4.7459998,0.13891231,0.14327855,0.76318848,0.38470832,0.10311213,0.23681153,0.61529171,0.1336994,343.16806,172.98427,46.364418,106.48241,276.6662,60.117996,8,0,4,0.13891231,0.14327855,0.17647059,4.77139,61.77034,7.7454643,56.920422,24.111834,6.37115,3.185575,0,176.43184,113.21043,53.529556,12.66496,34.862103,76.730453,12.306593,27.737452,0,289.64227,28.671722,33.326015,75.989998,0.34317648,6.2094536,3.7030609,9.8997269,449.65045,637.80334,16.070677,0,0,0,359.54202,17.212255,43.204517,466.54898,3476,55,178,0.075392023,0,0.72101527,1,0.8,1,3,1,3,1,4,5.5964074,1,positive
549,F[C@@]12[C@H]([C@@H]3C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@]3(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@@]12C,betamethasone dipropionate,Source Mulliner,80.122337,0,0,3,5,5,0,0,0,73,1,6,36,25,104.85,1.4363014,0,0,28,0,1,37,0,0,7,0,0,1.7454476,-2.8982723,-0.49672565,0.36652133,3.0034895,-2.9223981,-0.41938749,0.48586607,2.9996929,-2.6719089,-0.28294903,0.56188393,3.2283571,49.315659,6,0.15384616,0,76,6,39,4,8,0.20512821,70,0,26.681435,21.765867,18.491199,19.26722,16.811586,13.033117,10.868392,11.754786,8,0,0.75512415,15,0,-0.79032886,-0.39691308,-0.00014201972,3.4606643,-0.93367016,-0.31397143,-0.0084727388,3.4808478,-0.53789687,-0.21529107,0.13229556,3.6760561,28.994083,10.194003,4.1393228,24.831087,8.6899385,3.5171394,5.993906,7,1,1,1,4.2789998,-4.81881,13.125835,0,1,20,1,4,6,1,4.9949999,-4.9959998,2.9385233,-2.9385233,0.089441396,0.13223669,145.36421,30.497244,14.951293,16.917038,10.324173,29.416998,0,78.062737,89.454155,0,0,11.908636,56.771439,10.271297,0.75970215,0.49898499,0.15984026,0.24029787,0.50101501,0.080457613,375.24667,246.46826,78.95137,118.69254,247.47095,39.741173,0.46666667,0.875,4.9949999,-4.9959998,0.13193193,0.13610889,0.65597135,0.23874319,0.18912208,0.34402865,0.76125681,0.15490657,324.00998,117.92462,93.414818,169.92924,376.01459,76.514435,8,1,4,0.13193193,0.13610889,0.47222221,3.8175001,25.385227,26.86615,123.91729,20.926258,13.232388,3.185575,0,52.929554,113.21043,181.59019,12.82728,117.44864,40.345341,13.232388,9.6542244,0,166.13998,47.792408,166.63008,106.97,0.3281796,6.2854023,3.5036938,10.087401,493.93921,668.22784,54.267685,0,0,0,340.57849,51.341549,67.834602,504.595,3474,82,204,0.090594791,0,0.44978887,0,0.9,1,4,1,4,1,3,6.4403834,1,positive
550,P(OCC(=O)[C@]1(O)[C@@]2([C@H]([C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C2)C[C@@H]1C)C)(O)(O)=O,betamethasone sodium phosphate;dexamethasone sodium phosphate,Source Mulliner,69.32679,0,0,3,5,8,0,0,0,62,5,13,32,21,99.845955,1.6104187,0,0,22,0,1,30,0,0,8,1,0,1.6850859,-2.8985865,-0.52663225,0.57559615,3.0001445,-2.9230204,-0.49567345,0.50888377,2.9976909,-2.671778,-0.40422437,0.68908298,3.2264409,46.269211,4,0.11428571,0,65,4,35,8,4,0.11428571,61,0,23.905413,19.218439,14.076985,14.698306,14.60968,12.410228,8.7470713,9.5240755,8,0,0.82936722,14,0,-0.7904405,-0.40756169,0.048461195,3.3950527,-1.2940255,-0.35909751,0.00018722372,3.4179664,-0.5378952,-0.22608671,0.15700145,3.611593,25.103674,7.75,3.3703513,23.608492,7.2735043,3.158571,5.3661399,8,4,1,0,1.2640001,-2.9667101,11.429833,0,1,20,1,4,4,1,6.4689999,-6.4689999,3.0107303,-3.0107303,0.1366462,0.12906523,85.307716,30.497244,14.951293,37.565384,20.648346,0,18.713068,78.062737,51.958797,15.729136,0,11.908636,51.659325,15.535081,0.72611701,0.51984876,0.18288165,0.27388296,0.48015121,0.091001309,314.07233,224.85371,79.103043,118.46445,207.68306,39.361416,0.5,1,6.4689999,-6.4689999,0.23403926,0.1191838,0.52355808,0.3093504,0.25268516,0.47644189,0.69064957,0.22375675,226.45813,133.80544,109.29562,206.07864,298.73135,96.78302,7,1,4,0.23403926,0.1191838,0.40625,0.9425,115.81815,11.375222,61.114712,20.926258,13.232388,3.185575,0,52.929554,75.473625,131.633,11.01682,77.079826,108.34451,13.232388,9.6542244,0,128.40317,32.301479,116.67288,141.36,0.3597711,6.129283,3.443862,9.7261648,432.53677,569.64636,31.799814,0,0,0,250.14459,35.630108,106.12106,472.44598,2567,74,190,0.14851843,0,0.21281169,0,0,0,0,0,0,0,0,0.36133012,1,positive
551,F[C@]12[C@H]([C@@H]3C[C@H](C)[C@@](OC(=O)CCCC)(C(=O)CO)[C@@]3(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@]12C,betamethasone valerate,Source Mulliner,77.560341,0,0,3,5,5,0,0,0,71,2,7,34,25,99.990532,1.4083173,0,0,27,0,1,37,0,0,6,0,0,1.7440602,-2.898308,-0.50155449,0.47532749,3.0033193,-2.9225011,-0.43347871,0.50877142,2.9996772,-2.6719229,-0.33548722,0.62765998,3.2282803,46.441658,6,0.16216215,0,74,5,37,5,7,0.1891892,69,0,25.104084,20.603691,17.698307,18.396976,15.917741,12.591762,10.807732,11.639431,8,0,0.74410516,15,0,-0.79037392,-0.42281699,0.01087757,3.4539342,-0.94086474,-0.31824178,-0.0035301268,3.476481,-0.53789955,-0.2239839,0.14499748,3.6692622,27.046019,9.3866663,3.6702509,23.603024,8.1564741,3.179584,5.6622777,6,2,1,0,4.099,-5.0294099,12.553579,0,1,20,1,4,6,1,4.6750002,-4.6760001,2.80604,-2.80604,0.09375833,0.13848005,132.39751,30.497244,14.951293,16.917038,20.648346,14.708499,0,86.764053,79.407791,0,0,11.908636,43.204517,15.535081,0.77297926,0.50717455,0.15130046,0.22702077,0.49282548,0.075720318,360.93494,236.82008,70.648232,106.00508,230.11993,35.356846,0.46666667,0.875,4.6750002,-4.6760001,0.14096257,0.14542344,0.66325057,0.23476568,0.1822754,0.33674943,0.76523435,0.15447403,309.69821,109.62148,85.111679,157.24179,357.31851,72.130104,8,1,4,0.14096257,0.14542344,0.44117647,3.6368001,50.770454,19.120686,89.055183,20.926258,13.232388,3.185575,0,52.929554,132.07884,148.26418,12.33426,82.58654,65.730568,13.232388,9.6542244,0,185.00839,40.046944,133.30406,100.9,0.34317648,6.2094536,3.445457,9.9176168,466.94,640.48065,40.700764,0,0,0,326.97855,34.129295,67.834602,476.58499,2955,79,194,0.20880437,0,0.42361331,0,0.8,1,4,1,3,1,3,5.4324179,1,positive
552,[nH]1nc(cc1)CCN,betazole,Source Mulliner,18.101137,1,1,0,0,3,0,5,0,17,3,6,8,5,24.593016,1.446648,0,0,5,0,0,9,0,3,0,0,0,2.1032672,-2.4530895,-0.51671743,0.66077691,2.4211812,-2.6655643,-0.4762359,0.69477385,2.3662038,-2.1959734,-0.38067171,0.80666846,2.6745064,9.8388634,2,0.25,5,17,0,8,4,2,0.25,12,0,5.8199911,4.5934782,3.0689142,3.4057775,3.9318516,2.6196988,1.4755619,1.8164966,0,0,0.71320724,5,0,-0.84618807,-0.35907561,0.097053267,2.0297685,-1.3632443,-0.32317597,0.15669107,2.0307646,-0.50819385,-0.19202657,0.21381836,2.2825766,6.125,3.1111112,1.8,4.4656997,2.1498282,1.1859028,1.2000608,3,3,1,0,-0.193,0.29977,3.1998668,0,1,5,1,1,2,0,2.1489999,-2.1489999,0.81560838,-0.81560838,0.23073648,0.40414092,42.508774,15.230323,17.238026,8.6190128,0,0,0,25.447229,0,0,9.4210396,0,3.8753545,6.6511192,0.91839367,0.35192212,0.081606343,0.081606343,0.64807791,0,118.4644,45.394741,10.526474,10.526474,83.596138,0,0.40000001,0.66666669,2.1489999,-2.1489999,0.16751978,0.46067938,0.41280505,0.34942764,0.25442168,0.58719498,0.65057236,0.3327733,53.248085,45.072979,32.818073,75.74279,83.9179,42.924717,3,0,1,0.16751978,0.46067938,1,-0.089129999,32.897186,16.663008,16.663008,18.439579,2.7567475,18.868406,0,34.85754,0,0,3.1346099,0,16.663008,16.663008,2.7567475,32.897186,53.725948,18.439579,0,54.700001,0.8112781,4,2.1595347,5.6184216,128.99088,155.8425,0,0,0,0,78.91555,0,36.584568,111.14799,67,5,34,0.063270062,0,0.0078079831,0,0,0,0,0,0,0,0,0.071078047,0,negative
553,O(C)c1cc(ccc1OC)CCNCC(O)COc1cc(ccc1)C,bevantolol,Source Mulliner,57.51141,0,0,2,3,5,0,12,0,52,2,7,25,20,73.602341,1.4154296,0,0,20,0,0,27,0,1,4,0,0,1.5209304,-2.6191776,-0.57080764,0.59829593,2.5787723,-2.8052964,-0.51794672,0.58908278,2.4931622,-2.3624277,-0.4069283,0.70015979,2.8207841,35.924587,10,0.38461539,12,53,0,26,7,10,0.38461539,41,0,18.070704,15.119187,12.947229,14.242276,12.117723,8.4123011,5.7294512,7.4014149,1,1,0.69635028,16,0,-0.84427041,-0.4138791,0.047712486,2.5589821,-1.1536611,-0.38061184,0.11021326,2.6149495,-0.51951164,-0.20074692,0.15539593,2.8120461,21.301775,11.658402,7.6370807,17.460497,9.4720621,6.1638975,6.6154766,5,2,1,0,2.80774,-3.4037099,9.973217,0,1,12,1,2,10,0,4.0040002,-4.007,2.1693356,-2.1693356,0.096772261,0.17896618,101.57611,96.560921,25.536053,0,10.324173,0,0,94.078011,36.764713,0,0,0,0,15.4157,0.93230903,0.38463178,0.040540352,0.067690961,0.61536819,0.027150607,354.51581,146.25842,15.4157,25.739872,233.99725,10.324173,0.5,1,4.0040002,-4.007,0.099900097,0.22460693,0.65655982,0.27775288,0.040540352,0.34344018,0.72224712,0.30289981,249.6606,105.6171,15.4157,130.59508,274.63858,115.17937,8,0,2,0.099900097,0.22460693,1,2.5841899,76.395638,0,6.4686494,57.805416,6.37115,89.636139,0,123.50229,0,49.056297,9.8800497,0,58.384892,18.01075,28.570084,0,142.3707,57.805416,104.09375,59.950001,0.41335541,5.7004399,3.8297043,8.9354982,380.25568,496.07074,7.5112681,0,0,0,328.1019,0,26.760765,345.439,1950,33,118,0.55556434,1,0.87472451,1,0.4,0,0,0,0,0,2,1.8302889,0,negative
554,Oc1c(cc(cc1CN(CC)CC)-c1cc(CC=C)c(O)c(c1)CN(CC)CC)CC=C,bialamicol hydrochloride,Source Mulliner,79.755722,0,0,3,4,4,0,12,0,72,2,6,32,28,92.751541,1.2882158,0,0,28,0,0,40,0,2,2,0,0,2.1994209,-2.6496925,-0.35766912,0.45588136,2.5421467,-2.6540394,-0.26463673,0.45620343,2.6106694,-2.3655307,-0.19365226,0.60794616,2.8237829,47.688278,13,0.39393941,12,73,2,33,6,13,0.39393941,59,0,23.672998,20.324024,18.53517,20.518297,15.412477,11.779615,9.4350348,11.808287,0,0,0.64614898,13,0,-0.85548455,-0.34211543,-0.012401167,2.886883,-0.92430347,-0.26331639,-0.017127637,3.0238719,-0.52224696,-0.12935193,0.13769664,3.167181,28.23875,14.411157,7.7586207,22.978956,11.644578,6.2380652,8.3618832,4,2,1,1,6.6960001,-6.45542,13.453016,0,1,14,0,2,13,2,5.0359998,-5.0359998,2.1887472,-2.1887472,0.099297419,0.16412877,145.81546,59.5709,0,0,20.648346,0,0,132.44278,99.500519,44.602535,0,0,0,15.535081,0.93016344,0.56373692,0.029983811,0.069836587,0.43626305,0.039852776,481.93219,292.0809,15.535081,36.183426,226.0347,20.648346,0.46153846,0.85714287,5.0359998,-5.0359998,0.089356631,0.16084194,0.61041063,0.27503744,0.16337556,0.3895894,0.72496253,0.22621383,316.26328,142.50121,84.647423,201.85234,375.61441,117.20492,7,0,2,0.089356631,0.16084194,0.5,6.4381399,50.770454,6.2486277,0,73.758316,12.7423,37.736813,0,112.23026,0,244.87166,13.66696,0,57.019081,0,23.229156,6.37115,180.47507,73.758316,197.50565,46.939999,0.3448742,6.044394,3.5309651,9.7513552,518.1156,675.75745,0,0,0,0,454.88397,0,27.133842,436.63998,2904,52,154,0.41310695,0,0.049194045,0,0.9,1,0,0,1,0,1,2.3623011,1,positive
555,Clc1ccc(OC(Oc2ccc(Cl)cc2)C(OCC2N(CCC2)C)=O)cc1,biclofibrate,Source Mulliner,57.870651,0,0,3,4,4,0,12,0,48,0,4,27,20,79.40097,1.654187,0,0,20,2,0,21,0,1,4,0,0,1.5214854,-2.5939114,-0.63994777,0.65116006,2.7309945,-2.7037978,-0.53807992,0.80591482,2.719512,-2.3362451,-0.44748834,0.85431087,2.9882481,32.483349,7,0.24137931,12,50,1,29,3,8,0.27586207,37,0,19.225405,16.449923,12.10193,13.526733,13.00804,9.4800158,5.7479062,7.4158163,1,1,0.80710101,12,0,-0.85918838,-0.37997535,0.040147513,2.6089959,-0.96848691,-0.2921156,0.16445385,2.635103,-0.52691597,-0.21540593,0.20018199,2.8481135,21.702734,10.683761,6.7795382,19.440964,9.5280275,6.0263028,6.8605199,5,0,1,0,4.6184802,-5.48773,10.700432,0,1,17,1,3,8,0,4.0879998,-4.0900002,2.0181658,-2.0181658,0.15851176,0.15350738,54.839314,74.522194,4.2653861,0,0,11.154908,14.708499,151.87288,59.163895,0,0,0,13.566921,7.5112681,0.88013029,0.59272689,0.053825092,0.11986968,0.40727314,0.066044591,344.66367,232.11496,21.07819,46.941597,159.4903,25.863407,0.5,1,4.0879998,-4.0900002,0.16120352,0.19804402,0.7408874,0.45525771,0.053825092,0.25911263,0.54474229,0.20528753,290.13538,178.28131,21.07819,101.46986,213.32394,80.391678,6,0,3,0.16120352,0.19804402,1,4.4147,21.999775,10.869778,47.370575,39.365837,0,32.897186,7.0012131,141.14548,37.736813,88.784142,10.4559,34.862103,25.12409,0,29.99654,0,178.88228,47.111301,111.19447,48,0.40063059,5.8579812,3.4835713,9.2358913,391.60526,508.35892,18.574432,0,0,0,326.16235,31.920755,18.574432,410.297,1996,36,136,0.033909764,0,0.10051628,0,0.9,1,0,0,0,0,1,1.0344261,1,positive
556,O[C@H]1C[C@@H](O)[C@H](\C=C\[C@@H](O)CCc2ccccc2)[C@H]1C\C=C\CCCC(=O)NCC,bimatoprost,Source Mulliner,72.97934,0,0,4,5,4,0,6,0,67,4,8,30,24,89.581795,1.3370417,0,0,25,0,0,37,0,1,4,0,0,1.6160578,-2.629467,-0.56698877,0.61498046,2.8129318,-2.6435676,-0.53807992,0.67750776,2.8041766,-2.3824193,-0.43547797,0.75228256,3.0442686,42.066658,12,0.38709676,6,68,3,31,5,13,0.41935483,59,0,21.769375,17.989647,15.739758,17.062267,14.507239,11.189995,9.6077204,11.28959,5,0,0.68086988,20,0,-0.84395903,-0.39002717,0.072106808,2.8638237,-1.1613936,-0.33019814,0.1382827,2.9116223,-0.53507054,-0.22730413,0.17629729,3.0949824,26.253902,14.94806,10.00378,21.781248,12.317286,8.2034807,8.9428616,5,4,1,0,2.6730001,-3.4967799,12.141845,0,1,13,1,2,13,1,5.3860002,-5.3860002,2.6627116,-2.6627116,0.082985148,0.14699185,120.16806,65.899422,0,8.6190128,43.92205,0,0,64.462784,110.29414,0,0,0,13.566921,23.439512,0.82030743,0.47019663,0.082168609,0.17969257,0.52980334,0.097523957,369.44342,211.76335,37.006432,80.928482,238.60854,43.92205,0.5,1,5.3860002,-5.3860002,0.10564426,0.13553658,0.63036275,0.33196813,0.19101115,0.36963725,0.66803187,0.17862609,283.89767,149.50911,86.026047,166.47423,300.86279,80.448174,10,0,2,0.10564426,0.13553658,0.30000001,3.1468699,94.166428,5.2587838,43.268166,18.439579,12.007167,18.868406,0,158.78867,113.21043,33.326015,11.98121,23.862217,76.155678,26.832342,22.591522,0,290.86749,23.698362,33.326015,89.790001,0.36176345,5.9541965,4.0396709,9.4817781,450.37189,610.35742,13.566921,0,0,5.6825762,334.64505,12.949531,59.95026,415.57401,3203,38,140,0.2970193,0,0.70867187,1,0.2,0,2,1,2,1,3,4.2056913,1,positive
557,Clc1ccc(OC(C(OC(COC(=O)c2cccnc2)COC(=O)c2cccnc2)=O)(C)C)cc1,binifibrate,Source Mulliner,69.330238,0,0,3,4,6,0,18,0,58,0,6,35,23,97.973083,1.6891911,0,0,25,1,0,23,0,2,7,0,0,1.5334761,-2.5526726,-0.57738858,0.652946,2.6255379,-2.6975977,-0.48912027,0.73920166,2.5373838,-2.3413947,-0.44865909,0.78894699,2.8294961,38.74176,10,0.27027026,18,60,3,37,4,13,0.35135135,39,0,25.260939,19.805826,14.919767,17.018297,16.742022,10.921685,6.8758979,9.0378246,0,0,0.80126119,16,0,-0.76432139,-0.38691235,0.07867986,2.6333992,-0.9333778,-0.25932878,0.15111984,2.630794,-0.51987523,-0.20062165,0.19305076,2.865108,29.554419,14.8104,10.001723,22.756693,11.310687,7.5930018,7.3541093,9,0,1,0,3.11622,-5.0679998,13.093108,0,1,18,0,3,10,2,5.9790001,-5.98,3.0123348,-3.0123348,0.09804967,0.10915101,97.095726,115.28975,4.9049287,0,0,44.125496,0,135.53459,29.581947,0,0,0,52.065914,10.015024,0.78263706,0.46498415,0.12705535,0.21736294,0.53501582,0.090307593,382.40692,227.19748,62.08094,106.20644,261.41589,44.125496,0.5,1,5.9790001,-5.98,0.1102191,0.10367893,0.71139973,0.38824585,0.12705535,0.28860027,0.61175412,0.16154493,347.59943,189.70212,62.08094,141.01395,298.91125,78.933014,8,0,3,0.1102191,0.10367893,1,3.9131999,10.999887,56.807453,63.330528,41.852516,54.095581,0,3.5006065,210.0029,0,111.04411,12.5078,104.58631,44.570946,0,21.583834,0,210.0029,65.088913,105.80067,113.91,0.32906306,6.2094536,3.8085637,9.9925394,488.61337,622.66711,54.569672,0,0,0,366.03564,51.636765,54.569672,498.91898,4156,50,174,0.29543367,0,0.24969898,0,0.6,1,3,1,4,1,3,6.1451325,1,positive
558,O(CC(OC(=O)c1ccccc1)CNC(C)(C)C)c1c2cc([nH]c2ccc1)C,bopindolol,Source Mulliner,63.756203,0,0,2,3,3,0,15,0,56,2,5,28,22,79.809128,1.4251629,0,0,23,0,0,28,0,2,3,0,0,1.5347192,-2.7101381,-0.51735443,0.57216698,2.6496625,-2.838614,-0.42998636,0.66763037,2.6197305,-2.4451942,-0.38018256,0.70861024,2.9040241,36.719795,7,0.23333333,16,58,1,30,7,9,0.30000001,41,0,20.148054,16.91246,14.687716,16.319626,13.315482,9.5388508,7.2985473,9.3433371,1,1,0.69452035,13,0,-0.86099476,-0.37211367,0.054073479,2.7034247,-1.1534563,-0.24825771,0.1369393,2.74928,-0.5234111,-0.18386915,0.15632322,2.9598956,22.68,10.346939,7.038734,17.442352,7.8747592,5.3172622,4.9055114,5,2,1,0,4.7737398,-4.9631901,11.191988,0,1,16,1,3,8,0,4.0949998,-4.0970001,2.1769845,-2.1769845,0.13512881,0.16448167,90.723907,74.594444,13.523942,8.6190128,0,14.708499,0,136.26523,49.019615,0,0,0,13.566921,5.2812943,0.9174096,0.50241601,0.046389569,0.082590394,0.49758402,0.036200825,372.74615,204.13306,18.848215,33.556713,202.16982,14.708499,0.46153846,0.85714287,4.0949998,-4.0970001,0.15482296,0.21967293,0.77749121,0.35048869,0.062541708,0.22250876,0.64951128,0.15996705,315.89691,142.40456,25.410875,90.405945,263.89832,64.995071,7,0,3,0.15482296,0.21967293,1,4.4688201,29.010639,7.7454643,34.254066,39.365837,29.804539,0,0,163.50577,0,138.54749,11.19319,34.862103,10.999887,34.79628,17.6544,4.7171016,158.78867,47.111301,133.30406,63.349998,0.38983503,5.9068904,3.4937344,9.3434248,406.30286,547.84283,16.070677,0,0,5.6825762,337.00146,17.212255,27.435829,380.48801,2184,38,144,0.7549147,1,0.61989892,1,0.4,0,0,0,0,0,2,1.7748137,0,negative
559,Fc1ccccc1-c1ccc(cc1)-c1nc2c(cc(F)cc2)c(C(O)=O)c1C,brequinar,Source Mulliner,54.299896,0,0,2,2,3,0,22,0,43,2,5,28,24,66.684097,1.5507931,0,0,23,0,2,15,0,1,2,0,0,1.4054551,-2.3014436,-0.6465947,0.67779434,2.3145537,-2.1954665,-0.51025844,0.80591482,2.4587479,-1.999123,-0.49955952,0.85429859,2.6313682,21.082106,3,0.096774191,23,46,1,31,2,3,0.096774191,22,0,19.836134,14.909457,12.850853,15.129027,13.452397,8.6396599,7.3867512,10.3265,0,0,0.77141696,14,0,-0.74231118,-0.44050863,0.064120144,2.5818536,-0.85439467,-0.26386139,0.24697851,2.7312474,-0.47891083,-0.21586178,0.1932755,2.8943815,21.240376,9.0133333,4.396462,14.404986,6.0169449,2.9020121,3.0955005,3,1,1,1,6.2989998,-7.5148101,10.457808,0,1,23,1,4,3,1,4.0139999,-4.0139999,1.7882888,-1.7882888,0.16339485,0.1831179,19.421778,62.52689,18.041691,0,10.324173,14.708499,0,72.184372,85.784325,0,0,29.499847,13.566921,7.7675405,0.772735,0.62548447,0.15227784,0.22726502,0.3745155,0.074987173,257.95905,208.80301,50.834309,75.866982,125.02303,25.032671,0.5,1,4.0139999,-4.0139999,0.15794718,0.16193323,0.80394334,0.56270862,0.080931485,0.19605663,0.43729138,0.11512516,268.37723,187.84679,27.017036,65.448814,145.97925,38.431774,7,0,4,0.15794718,0.16193323,1,5.8536201,0,24.530994,18.242037,25.385227,30.233366,0,0,211.10561,0,63.246243,10.42273,23.862217,46.705757,43.627262,6.37115,17.030573,194.07503,7.7454643,33.326015,50.189999,0.39893496,5.9541965,3.5274336,9.3135815,333.82605,486.60324,5.6825762,0,0,0,271.81119,14.708499,32.816418,375.37399,2057,50,152,0.072219633,0,0.33291113,0,1,1,1,0,0,0,1,2.4051309,1,positive
560,Brc1cc2c(NC(=O)CN=C2c2ncccc2)cc1,bromazepam;compendium,Source Mulliner,38.45993,0,0,1,1,3,0,12,0,29,1,4,19,13,49.604313,1.7104934,0,1,14,0,0,10,0,3,1,0,0,1.7579554,-2.2685742,-0.57641256,0.58996135,2.373997,-2.4160452,-0.51872331,0.79551095,2.4003291,-1.9539406,-0.38671833,0.87565964,2.6910501,16.48007,1,0.047619049,12,31,2,21,2,1,0.047619049,17,0,13.242276,11.515195,7.7485585,9.1209555,9.2371836,6.5880075,3.8802624,5.4494896,0,0,0.90314054,8,0,-0.80761772,-0.42085657,0.073689483,2.4061925,-1.0068356,-0.31537175,0.16434923,2.4914472,-0.44644755,-0.20437568,0.26241827,2.7307718,13.959184,6.1854935,3.1911356,10.629958,4.6330729,2.3594911,2.592072,4,1,1,0,1.847,-3.8885601,7.6668439,0,1,18,1,3,1,0,3.444,-3.444,1.4251455,-1.4251455,0.17308438,0.22736958,21.206663,58.487129,13.192325,8.6190128,12.949531,0,0,61.274521,55.879753,0,0,0,24.932074,0.13689101,0.85188246,0.55409229,0.097667016,0.14811753,0.44590774,0.050450511,218.65939,142.22324,25.068964,38.018494,114.45466,12.949531,0.5,1,3.444,-3.444,0.16521487,0.20209059,0.71470493,0.55409229,0.097667016,0.28529507,0.44590774,0.18762805,183.44896,142.22324,25.068964,73.228935,114.45466,48.159969,4,0,3,0.16521487,0.20209059,1,2.6336,0,42.81181,23.862217,18.439579,5.9423227,19.840633,0,123.07346,0,48.710842,7.7514701,23.862217,33.57106,3.0551045,5.9423227,20.767498,123.07346,26.455109,45.954094,54.349998,0.51875818,5.3923173,2.8251319,8.2353954,256.67789,350.06512,24.932074,0,0,5.6825762,196.93468,19.649082,30.614649,316.15799,643,32,100,0.27179471,0,0.1939134,0,0.1,0,0,0,0,0,0,0.5657081,1,positive
561,Brc1ccc(cc1)C(OCCN(C)C)c1ccccc1,bromodiphenhydramine,Source Mulliner,48.207859,0,0,2,3,2,0,12,0,40,0,2,20,18,56.951694,1.4237924,0,1,17,0,0,20,0,1,1,0,0,1.8845631,-2.60992,-0.54595739,0.58216065,2.5207331,-2.6995282,-0.4168613,0.80591482,2.5464942,-2.3353717,-0.3899492,0.85431087,2.7829418,27.05014,6,0.2857143,12,41,0,21,7,6,0.2857143,29,0,14.372033,13.507139,10.687716,12.087576,9.6647034,7.5264139,4.809401,6.6161566,1,1,0.7891953,10,0,-0.85888541,-0.37640744,0.0587603,2.5287097,-0.95887941,-0.26386139,0.16445385,2.6410544,-0.51777399,-0.17990111,0.19305076,2.8063829,16.371881,8.4444447,5.3789062,14.466724,7.4104304,4.6964722,5.3602328,2,0,1,0,4.5799999,-4.2572598,8.8158703,0,1,12,1,2,6,0,3.118,-3.119,1.2778835,-1.2778835,0.085055135,0.28646836,49.567619,66.135925,4.9049287,0,0,0,0,75.404266,129.40918,0,0,0,0,2.503756,0.99236488,0.63220787,0.0076351329,0.0076351329,0.3677921,0,325.42191,207.3172,2.503756,2.503756,120.60847,0,0.5,1,3.118,-3.119,0.18184733,0.25969863,0.74985284,0.49047646,0.0076351329,0.25014716,0.50952357,0.24251205,245.896,160.83981,2.503756,82.029678,167.08585,79.525925,5,0,2,0.18184733,0.25969863,1,4.2122002,0,3.1243138,10.999887,39.365837,6.37115,68.84948,0,158.78867,6.4686494,45.954094,8.7044001,10.999887,3.1243138,3.0551045,12.839799,0,158.78867,39.365837,111.74847,12.47,0.48464775,5.3923173,3.1379709,8.3612194,327.92566,423.54156,2.503756,0,0,0,311.186,0,2.503756,334.25699,851,26,96,0.088017069,0,0.061371326,0,0.5,1,0,0,0,0,1,0.64938837,0,negative
562,Brc1sc2-n3c(nnc3C)CN=C(c2c1)c1ccccc1Cl,brotizolam,Source Mulliner,45.597931,0,0,2,2,3,0,16,0,32,0,3,22,15,60.177361,1.8805425,0,1,15,1,0,10,0,4,0,0,1,1.611019,-2.222657,-0.61810476,0.64458388,2.3677731,-2.1604984,-0.43070027,0.80798715,2.4687054,-1.9693407,-0.39854148,0.87302434,2.6851802,19.54207,1,0.039999999,16,35,1,25,2,1,0.039999999,18,0,15.26722,14.705312,8.5938578,9.8614426,10.647867,8.6397943,4.0082541,5.4519253,0,0,0.96490842,9,0,-0.80985194,-0.40176287,0.055511668,2.4954495,-0.8662616,-0.23648722,0.2197372,2.6288548,-0.48229057,-0.16635582,0.34283227,2.8305686,15.5232,6.1358657,2.7055893,14.177845,5.5787311,2.4518526,3.5951993,4,0,1,0,4.8709998,-5.9162898,9.3245068,0,1,21,1,4,1,1,2.5599999,-2.559,1.2746772,-1.2746772,0.14833017,0.22858855,25.888849,41.077,24.382887,30.951181,0,0,0,47.485756,109.9715,18.842079,0,0,5.6825762,0,0.98132461,0.59807026,0.01867537,0.01867537,0.40192974,0,298.59927,181.98192,5.6825762,5.6825762,122.29992,0,0.44444445,0.80000001,2.5599999,-2.559,0.17578125,0.27198124,0.85402834,0.62327331,0.080598488,0.14597169,0.37672672,0.065373197,259.8653,189.65074,24.524654,44.416531,114.6311,19.891876,5,0,4,0.17578125,0.27198124,1,4.6705198,0,37.981853,0,0,11.02699,18.01346,3.5006065,89.145493,0,168.14601,9.2672997,0,52.010635,1.2279308,14.527596,0.92957383,106.6555,2.7567475,149.70644,43.07,0.47938794,5.643856,2.9349654,8.6663504,304.28183,408.01385,24.524654,0,0,0,243.55855,29.080677,24.524654,393.69598,921,40,124,0.16202402,0,0.35875785,0,0.8,1,1,0,0,0,1,2.3207819,1,positive
563,Clc1cc(ccc1C1CCCCC1)C(=O)CCC(O)=O,bucloxic acid,Source Mulliner,45.415066,0,0,1,2,3,0,6,0,39,2,5,20,15,56.665176,1.4529532,0,0,16,1,0,19,0,0,3,0,0,1.7921737,-2.7776477,-0.64331752,0.64515853,2.7194247,-2.6110656,-0.49102375,0.73372489,2.8858063,-2.520577,-0.41320693,0.82493514,2.9799244,23.106934,5,0.23809524,6,40,2,21,3,5,0.23809524,32,0,14.53517,12.156753,9.7591486,10.53517,9.575387,7.499114,6.3003125,7.2659864,0,0,0.76347291,12,0,-0.79424202,-0.42456001,0.082464956,2.6436946,-0.87268025,-0.29300335,0.18637429,2.7892902,-0.52729976,-0.23137766,0.22991885,2.9021461,16.371881,7.8520408,4.7647057,14.133348,6.7227931,4.0549293,4.7507787,3,1,1,0,3.9159999,-4.8182902,8.0279875,0,1,12,1,2,7,0,2.5610001,-2.5610001,1.4022743,-1.4022743,0.18541598,0.23622976,88.111702,12.796158,0,8.458519,10.324173,14.708499,0,31.86607,80.195694,0,0,0,27.133842,7.7675405,0.78698611,0.52232724,0.12404431,0.21301389,0.47767273,0.088969566,221.42815,146.96315,34.901382,59.934055,134.39905,25.032671,0.5,1,2.5610001,-2.5610001,0.25732136,0.2538071,0.75692338,0.36769894,0.12404431,0.24307662,0.63230109,0.11903231,212.96962,103.45658,34.901382,68.39257,177.90562,33.491192,6,1,2,0.25732136,0.2538071,1,4.4352002,0,13.433075,23.862217,25.385227,30.233366,0,7.9114027,52.929554,132.07884,39.148643,7.8478298,47.724434,0,25.385227,14.282553,0,185.00839,13.433075,39.148643,54.369999,0.48464775,5.3923173,3.3348062,8.3164883,281.36221,386.10144,13.566921,0,0,0,198.81226,23.167019,40.700764,294.77798,893,28,98,0.23264073,0,0.078954577,0,0.1,0,0,0,0,0,0,0.41159531,1,positive
564,OC(=O)C(CCCC)C(=O)N(Nc1ccccc1)c1ccccc1,bumadizone,Source Mulliner,52.715446,0,0,2,3,3,0,12,0,46,3,6,24,17,68.510841,1.4893662,0,0,19,0,0,22,0,2,3,0,0,2.0598249,-2.6207392,-0.64478517,0.70029718,2.6377149,-2.6197245,-0.53807992,0.76697373,2.7157974,-2.3845215,-0.49986199,0.85431087,2.8692129,27.286554,9,0.36000001,12,47,2,25,6,9,0.36000001,33,0,17.363596,13.683097,11.472174,13.07914,11.630229,8.0667477,6.5140724,8.4150152,1,1,0.71093839,11,0,-0.83602411,-0.38558701,0.080992304,2.6164057,-1.0671428,-0.30161431,0.15217996,2.6813364,-0.53032672,-0.21605732,0.19305076,2.8860743,20.313601,10.871094,6.3525,14.4566,7.6124268,4.3966408,4.5854087,5,2,1,0,4.1079998,-4.6273198,9.4932032,0,1,12,1,2,8,0,3.967,-3.967,2.0272992,-2.0272992,0.13410588,0.16311967,49.353413,49.353413,0,8.6190128,10.324173,27.65803,0,57.720928,109.67973,0,3.8753545,0,27.133842,7.7675405,0.79264122,0.58658874,0.099296808,0.20735876,0.41341126,0.10806195,278.60184,206.1774,34.901382,72.883583,145.30804,37.982204,0.45454547,0.83333331,3.967,-3.967,0.1661205,0.16385178,0.75709391,0.45898283,0.11032246,0.24290609,0.54101717,0.13258363,266.10748,161.32578,38.776737,85.377953,190.15965,46.601215,6,0,2,0.1661205,0.16385178,1,3.9377,3.0017917,30.892477,47.724434,25.385227,4.4107962,0,0,176.43184,56.605217,38.839512,9.4643497,47.724434,0,32.797813,0,23.401724,233.03706,13.004248,33.326015,69.639999,0.42571631,5.643856,3.1874044,8.9205532,351.48544,459.1059,13.566921,0,0,9.4210396,250.52652,27.65803,50.121803,326.396,1323,34,114,0.053153463,0,0.10087533,0,0.1,0,0,0,0,0,0,0.2540288,1,positive
565,Clc1ccc(cc1OCC(O)CNC(C)(C)C)C,bupranolol,Source Mulliner,44.193447,1,0,0,1,3,0,6,0,40,2,5,18,15,59.46666,1.4866664,0,0,14,1,0,22,0,1,2,0,0,2.2296612,-2.7109163,-0.44214794,0.42311555,2.6433475,-2.8411851,-0.29578799,0.47664717,2.618721,-2.4448309,-0.19154687,0.64768857,2.9002068,27.046555,5,0.27777779,6,40,0,18,7,6,0.33333334,34,0,13.759149,12.21297,9.7236147,10.344935,8.2766752,6.4760289,4.5545306,5.3601732,1,1,0.72335976,10,0,-0.84480703,-0.31242201,-0.095204197,2.5238576,-1.1534332,-0.22765277,-0.0085199336,2.5555043,-0.52411276,-0.089550786,0.14684443,2.7623675,16.055555,6.9632001,6.6666665,15.170983,6.5565109,6.2610292,5.5260401,3,2,1,0,3.033,-3.1895001,7.5386477,0,1,6,1,1,6,0,2.7130001,-2.714,1.4732448,-1.4732448,0.14249602,0.26352543,72.90773,58.426804,8.6190128,0,10.324173,0,0,101.70906,41.836849,0,0,0,0,10.408187,0.93185341,0.50604206,0.034211371,0.068146586,0.49395794,0.033935215,283.49945,153.9541,10.408187,20.732361,150.27773,10.324173,0.5,1,2.7130001,-2.714,0.14743826,0.33161387,0.7948935,0.25955006,0.034211371,0.2051065,0.74044997,0.17089511,241.83189,78.963387,10.408187,62.399921,225.26843,51.991734,5,0,1,0.14743826,0.33161387,1,2.7762201,54.395866,0,6.4686494,39.365837,3.185575,0,3.5006065,52.929554,0,177.69614,7.5446501,0,36.385113,18.01075,18.398258,0,52.929554,39.365837,172.4527,41.490002,0.50325835,5.1699252,3.2320347,8.0092621,304.23181,375.73004,2.503756,0,0,0,260.64453,0,21.753254,271.78799,704,21,86,0.23299558,0,0.122134,0,0,0,0,0,0,0,0,0.35512957,0,negative
566,OC(=O)C(CC)c1ccc(cc1)CC(C)C,butibufen,Source Mulliner,39.579861,0,0,1,2,2,0,6,0,36,2,4,16,13,44.375771,1.2326603,0,0,14,0,0,20,0,0,2,0,0,2.3703191,-2.6167338,-0.54269248,0.50359708,2.563199,-2.5218108,-0.47282347,0.50340664,2.6632891,-2.3630702,-0.35712862,0.63943541,2.8217325,22.82214,5,0.3125,6,36,1,16,4,5,0.3125,29,0,12.129392,10.233777,9.378315,10.129392,7.5409126,5.8583059,5.4305749,6.3862119,1,1,0.65960807,9,0,-0.79581702,-0.3947621,0.059301909,2.5203676,-0.8741228,-0.28039595,0.073799834,2.6296308,-0.53123254,-0.22000803,0.17391898,2.7779288,14.0625,6.6666665,4.4236112,11.292948,5.2689695,3.4544492,3.7188873,2,1,1,0,4.0560002,-4.1523199,6.6569023,0,1,6,1,1,5,0,2.1070001,-2.108,1.2059278,-1.2059278,0.221451,0.27432191,63.980789,17.061544,0,0,10.324173,14.708499,0,21.819706,105.26265,0,0,0,13.566921,7.7675405,0.81780499,0.58318895,0.083831616,0.18219498,0.41681105,0.098363362,208.12469,148.41681,21.334461,46.367134,106.075,25.032671,0.44444445,0.80000001,2.1070001,-2.108,0.31276697,0.30834913,0.81780499,0.29380572,0.083831616,0.18219498,0.70619428,0.098363362,208.12469,74.771156,21.334461,46.367134,179.72067,25.032671,5,0,1,0.31276697,0.30834913,1,3.4632699,0,7.7454643,23.862217,25.385227,10.781946,18.868406,4.4107962,70.572739,18.868406,99.978043,6.5651798,23.862217,0,29.796022,10.781946,0,108.30955,7.7454643,99.978043,37.299999,0.54356444,5,3.0149605,7.6724105,254.49182,334.00439,0,0,0,0,191.91048,14.708499,27.133842,220.312,478,21,74,0.065762244,0,0.015186916,0,0,0,0,0,0,0,0,0.080949157,1,positive
567,Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)CC(C)C,butizide,Source Mulliner,44.516689,0,0,2,3,4,0,6,0,37,3,7,21,11,75.941139,2.0524633,0,0,11,1,0,16,0,3,4,0,2,2.146456,-2.7213104,-0.47290075,0.51295346,2.657855,-2.8000751,-0.43233967,0.56184655,2.7029223,-2.4381788,-0.35510629,0.63552856,2.9578021,31.523312,3,0.13636364,6,38,0,22,5,3,0.13636364,32,0,15.999636,13.810234,7.0165076,7.585422,9.5038557,9.5644188,3.6258976,4.2708569,1,1,0.93704361,10,0,-0.88856047,-0.39675659,0.0309739,2.6579435,-1.3482859,-0.41042256,0.12677391,2.6808546,-0.53245521,-0.17976493,0.15094025,2.925787,17.355371,5.8938775,3.8548484,18.683956,6.3690338,4.1776333,5.6666069,7,4,1,0,1.339,-3.5692101,8.0987644,0,1,11,1,2,3,0,5.8559999,-5.8559999,1.740343,-1.740343,0.17798117,0.22016431,84.334015,17.149784,26.880259,0,0,0,8.3692026,29.57523,67.077301,34.546043,9.0437498,32.016521,0,0.13689101,0.86891359,0.55768222,0.10401293,0.13108642,0.44231781,0.027073495,268.60638,172.39574,32.153416,40.522617,136.73326,8.3692026,0.5,1,5.8559999,-5.8559999,0.247097,0.16700819,0.55336624,0.44707602,0.24502136,0.44663376,0.55292398,0.2016124,171.06155,138.20416,75.74321,138.06744,170.92484,62.324242,5,0,2,0.247097,0.16700819,1,1.0634,47.69643,114.35413,16.834627,0,4.4107962,3.1014678,3.5006065,35.286369,18.868406,108.55742,8.0012398,96.343376,0,23.917261,7.0537477,52.058933,54.154774,0,119.08216,118.36,0.46827638,5.4594316,3.0578728,8.5025845,309.129,377.62491,64.033043,0,0,33.892902,157.62137,31.401779,97.925949,353.85098,874,35,114,0.12390756,0,0.14877613,0,0,0,0,0,0,0,0,0.27268368,1,positive
568,N(CC(CC1c2c(CCc3c1cccc3)cccc2)C)(C)C,butriptyline,Source Mulliner,56.063412,0,0,1,2,1,0,12,0,49,0,1,22,21,54.500153,1.1122481,0,0,21,0,0,27,0,1,0,0,0,1.7567483,-2.7206075,-0.52284229,0.58893877,2.6631846,-2.7228727,-0.42327139,0.68659061,2.7497439,-2.45437,-0.39757127,0.7216717,2.93209,31.49659,4,0.16666667,12,51,0,24,7,4,0.16666667,39,0,15.526733,14.049144,13.60193,14.949383,10.647867,8.4519081,7.2412529,9.084918,1,1,0.62742287,9,0,-0.86362416,-0.33859611,0.060507316,2.8902063,-0.95435101,-0.22603761,0.14060031,2.9997621,-0.5299294,-0.18113878,0.16005282,3.1595948,16.84375,7.7134986,4.1103301,13.410684,6.0700212,3.2072396,3.7001426,1,0,1,0,5.0939999,-4.7248201,9.4295387,0,1,17,1,3,4,1,2.585,-2.586,1.1489486,-1.1489486,0.05401092,0.2681495,94.234657,34.123089,0,0,0,0,0,81.415474,116.78691,0,0,0,0,0,1,0.60693991,0,0,0.39306006,0,326.56012,198.20239,0,0,128.35774,0,0.44444445,0.80000001,2.585,-2.586,0.11102515,0.31322506,0.81727803,0.32727018,0,0.18272194,0.67272985,0.18272194,266.89044,106.87339,0,59.669704,219.68674,59.669704,5,0,3,0.11102515,0.31322506,0.63636363,4.5048399,0,3.1243138,0,18.439579,17.153095,103.53119,4.4107962,141.14548,18.868406,33.326015,9.4469995,0,3.1243138,4.4107962,17.153095,0,197.75069,18.439579,99.120392,3.24,0.46637034,5.5849624,3.0194578,8.6617937,326.56012,467.71323,0,0,0,0,304.65155,0,0,293.45398,979,37,114,0.27876851,0,0.062011518,0,0.2,0,2,1,0,0,1,1.5407801,1,positive
569,O[C@H]1C\C(=C\C=C\2/C3CC[C@H]([C@@H](CCCC(O)(C)C)C)[C@]3(CCC/2)C)\C(CC1)=C,calcifediol;calcidiol,Source Mulliner,78.462891,0,0,2,3,2,0,0,0,73,2,4,29,27,81.260239,1.1131539,0,0,27,0,0,44,0,0,2,0,0,1.548306,-2.8432348,-0.44291615,0.46905759,2.8979044,-2.7432024,-0.32630768,0.47748065,3.0054979,-2.5852504,-0.25355315,0.64595574,3.1595361,48.101109,6,0.19354838,0,75,3,31,8,6,0.19354838,72,0,21.233841,19.343811,18.449383,19.233841,13.59899,12.08176,11.599955,12.521641,5,1,0.63480401,15,0,-0.80938548,-0.33040026,-0.070506617,3.2236414,-0.87520808,-0.26350579,-0.0084598418,3.3383443,-0.54123974,-0.14084764,0.12333418,3.4563563,23.658689,9.6465025,5.8257928,21.757544,8.8437777,5.3287897,6.6351342,2,2,1,1,6.0580001,-8.29916,12.100142,0,1,19,1,3,9,1,2.5120001,-2.5120001,1.8538744,-1.8538744,0.11334897,0.21115449,157.81927,26.231859,0,0,20.648346,0,0,118.01572,106.12614,0,0,0,0,15.535081,0.91857481,0.53935564,0.034959283,0.081425168,0.46064436,0.046465889,408.19299,239.67693,15.535081,36.183426,204.69949,20.648346,0.46666667,0.875,2.5120001,-2.5120001,0.15923567,0.27070063,0.85238153,0.15521026,0.090114795,0.14761846,0.84478974,0.057503667,378.77826,68.971779,40.044888,65.59816,375.40463,25.553274,8,0,3,0.15923567,0.27070063,0,6.7339001,50.770454,0,6.4686494,0,13.232388,9.5567245,0,35.286369,207.55246,165.40485,12.26486,0,50.770454,13.232388,16.025373,0,242.83882,0,165.40485,40.459999,0.3796615,5.9541965,3.697897,9.4041739,444.3764,631.13495,0,0,0,0,374.26242,0,27.133842,400.647,2450,46,154,0.53939229,1,0.34829965,0,0.8,1,0,0,0,0,2,1.6876919,1,positive
570,O[C@@H]1C[C@H](O)C\C(=C\C=C\2/[C@H]3CC[C@@H]([C@@H](\C=C\[C@H](O)C4CC4)C)[C@]3(CCC/2)C)\C1=C,calcipotriene;calcipotriol,Source Mulliner,76.597717,0,0,2,3,3,0,0,0,70,3,6,30,27,83.035835,1.1862262,0,0,27,0,0,40,0,0,3,0,0,1.3244742,-2.8224924,-0.48033261,0.59260148,2.8893518,-2.7213972,-0.5272367,0.6045506,2.9955986,-2.5622463,-0.39033568,0.6613065,3.1513872,43.728279,5,0.15151516,0,73,4,33,4,5,0.15151516,69,0,21.465891,18.763561,17.421921,18.465891,14.29155,12.105949,11.331352,12.559499,7,0,0.6656574,15,0,-0.80273944,-0.35457191,0.093752295,3.1717627,-0.88028026,-0.32401714,0.06035088,3.2784612,-0.53872883,-0.21215485,0.1523366,3.411078,23.168043,9.469388,4.7155271,20.789547,8.4641781,4.2033434,5.8655472,3,3,1,1,4.4439998,-7.1427498,12.065291,0,1,23,1,4,8,1,4.3629999,-4.3629999,2.182013,-2.182013,0.096347734,0.17936063,128.13213,53.10326,0,0,30.972517,0,0,74.027588,111.02478,0,0,0,0,23.30262,0.87094641,0.49541932,0.055408172,0.12905356,0.50458068,0.073645391,366.28775,208.35498,23.30262,54.275139,212.2079,30.972517,0.46666667,0.875,4.3629999,-4.3629999,0.11757965,0.15585606,0.71940094,0.28212607,0.17196533,0.28059903,0.71787393,0.1086337,302.55334,118.65175,72.322235,118.00954,301.91113,45.687305,8,0,4,0.11757965,0.15585606,0,5.0906,76.155678,0,19.405949,0,17.643185,9.5567245,0,70.572739,169.81564,98.752823,12.17604,0,76.155678,17.643185,28.962673,0,240.38838,0,98.752823,60.689999,0.37824166,6.044394,3.7093575,9.5056562,420.5629,619.85938,0,0,0,0,334.57111,0,40.700764,412.61398,2653,51,164,0.18004532,0,0.33280683,0,0.9,1,2,1,1,0,2,3.412852,0,negative
571,O[C@H]1C[C@H](O)C\C(=C\C=C\2/[C@@H]3CC[C@H]([C@@H](CCCC(O)(C)C)C)[C@]3(CCC/2)C)\C1=C,calcitriol,Source Mulliner,79.264893,0,0,2,3,3,0,0,0,74,3,6,30,27,86.147705,1.1641582,0,0,27,0,0,44,0,0,3,0,0,1.5604447,-2.8432302,-0.43226346,0.51695698,2.8979089,-2.7432623,-0.39903066,0.46579477,3.0054893,-2.585252,-0.32691637,0.62992656,3.1595385,48.101109,6,0.1875,0,76,3,32,8,6,0.1875,73,0,22.104084,19.661266,18.319626,19.104084,14.009674,12.183329,11.443324,12.354974,6,0,0.65135831,15,0,-0.80938274,-0.32133833,0.003613305,3.2290392,-0.87889057,-0.28832152,-0.0090639303,3.3386133,-0.5412395,-0.18573529,0.12476907,3.4612339,24.638672,9.8680553,5.8800001,22.724497,9.0750866,5.3964286,6.8742256,3,3,1,1,5.3969998,-7.9012499,12.254183,0,1,19,1,3,9,1,3.1919999,-3.1919999,2.1593516,-2.1593516,0.097358868,0.18124294,157.98982,35.402172,0,0,30.972517,0,0,102.82162,103.91759,0,0,0,0,23.30262,0.88055813,0.50624698,0.05128146,0.11944185,0.49375302,0.0681604,400.13123,230.04184,23.30262,54.275139,224.36452,30.972517,0.46666667,0.875,3.1919999,-3.1919999,0.13095239,0.21303259,0.80503178,0.16887817,0.10521954,0.19496822,0.8311218,0.089748688,365.81155,76.739319,47.812428,88.594803,377.66705,40.782375,8,0,3,0.13095239,0.21303259,0,5.7047,76.155678,0,12.937299,0,13.232388,9.5567245,0,35.286369,188.68405,165.40485,12.40384,0,76.155678,13.232388,22.494022,0,223.97043,0,165.40485,60.689999,0.37005648,6,3.71997,9.5034618,454.40637,639.65717,0,0,0,0,366.91245,0,40.700764,416.646,2677,49,160,0.23068261,0,0.37240395,0,0.9,1,2,1,1,0,2,3.5030866,1,positive
572,Oc1cc(NC(=O)c2ccccc2)ccc1C(O)=O,calcium 4-benzamidosalicylate,Source Mulliner,36.282722,0,0,2,2,4,0,12,0,30,4,8,19,12,47.850002,1.595,0,0,14,0,0,11,0,1,4,0,0,1.7809947,-2.2787185,-0.65967506,0.70132059,2.2640996,-2.2971921,-0.57092327,0.76658016,2.3905449,-1.9323043,-0.48448515,0.86412352,2.5984516,14.601277,3,0.15000001,12,31,2,20,1,4,0.2,17,0,13.828063,9.8297262,7.6188021,9.1209555,9.075387,5.5041795,4.1487174,5.9494896,0,0,0.7833488,11,0,-0.808478,-0.4906171,0.13151357,2.288846,-0.9930895,-0.35613641,0.18106139,2.4024975,-0.42787996,-0.23575822,0.24652053,2.5916812,15.39,7.1358023,4.2314048,10.233251,4.625958,2.6889217,2.4915047,5,3,1,0,2.263,-2.9623201,6.9548693,0,1,12,1,2,3,0,4.0689998,-4.0689998,1.9072777,-1.9072777,0.15400706,0.18821932,8.9080906,44.790146,0,8.6190128,20.648346,27.65803,0,61.274521,36.764713,0,0,0,27.133842,15.671971,0.63767976,0.56008983,0.17022325,0.36232024,0.43991017,0.19209699,160.35648,140.84505,42.805813,91.11219,110.62363,48.306377,0.45454547,0.83333331,4.0689998,-4.0689998,0.15581223,0.15974441,0.60340506,0.56008983,0.17022325,0.39659494,0.43991017,0.22637169,151.73747,140.84505,42.805813,99.731201,110.62363,56.925388,6,0,2,0.15581223,0.15974441,1,2.3427,25.385227,31.014997,0,25.385227,54.095581,0,0,141.14548,0,8.0001755,6.9461298,47.724434,25.385227,25.385227,11.614578,20.767498,141.14548,13.004248,0,86.629997,0.5023343,5.321928,3.2385342,8.1719818,251.46867,328.39139,13.566921,0,0,5.6825762,146.04311,27.65803,59.95026,257.245,766,27,94,0.25059453,0,0.023411976,0,0,0,0,0,0,0,0,0.27400652,1,positive
573,O(N)c1ccccc1C(O)=O,calcium aminosalicylate;potassium aminosalicylate,Source Mulliner,20.493551,0,0,1,1,4,0,6,0,18,3,7,11,6,31.000793,1.7222663,0,0,7,0,0,7,0,1,3,0,0,2.4881821,-2.2043386,-0.61443311,0.65356934,2.2098138,-2.4268794,-0.55460829,0.74289697,2.3283954,-1.898249,-0.44408256,0.80696386,2.505543,8.5464487,2,0.18181819,6,18,1,11,2,2,0.18181819,11,0,8.2675848,5.6504617,3.809401,4.5604777,5.2532187,2.9449077,2.0773504,2.9831634,0,0,0.81802726,5,0,-0.81314093,-0.44662705,0.095348537,2.033319,-1.3857856,-0.37714535,0.17675686,2.1418109,-0.46985346,-0.22207904,0.20168656,2.3150756,9.090909,4.1326532,2.2145329,6.5231295,2.8546913,1.4780163,1.6928656,4,3,1,0,0.59299999,-1.49058,3.9217808,1,1,6,1,1,2,0,2.6400001,-2.6400001,1.2557701,-1.2557701,0.23396544,0.26073745,0,19.270084,8.458519,17.238026,10.324173,14.708499,0,24.509808,24.509808,0,0,11.853806,19.46928,7.7675405,0.59443754,0.55727339,0.24723761,0.40556249,0.44272661,0.15832487,93.986244,88.110245,39.090626,64.123299,69.999298,25.032671,0.40000001,0.66666669,2.6400001,-2.6400001,0.24015151,0.31060606,0.52274251,0.51994258,0.20990679,0.47725749,0.48005742,0.2673507,82.650581,82.207886,33.188267,75.458961,75.901657,42.270699,3,1,1,0.24015151,0.31060606,1,0.63730001,46.730282,7.7454643,0,25.385227,27.047791,0,0,70.572739,0,5.2434282,3.8216701,23.862217,11.218763,25.385227,8.4290028,35.51152,70.572739,7.7454643,0,72.550003,0.68403846,4.4594316,2.2482128,6.6247077,158.10954,187.2028,5.9023595,0,0,0,73.901039,14.708499,55.981377,153.13699,150,14,50,0.053221829,0,0.0088842167,0,0,0,0,0,0,0,0,0.062106047,1,positive
574,OC(C(O)C(O)C(O)=O)C(O)C(O)CO,calcium gluceptate,Source Mulliner,28.071102,0,0,2,4,8,0,0,0,29,8,16,15,6,43.926994,1.514724,0,0,7,0,0,14,0,0,8,0,0,4.3630161,-2.6395931,-0.68538189,0.75615376,2.726335,-2.8594751,-0.8474285,0.54888815,2.4932296,-2.4445794,-0.56297457,0.83811146,2.904001,16.262897,6,0.42857143,0,28,1,14,9,6,0.42857143,27,0,12.171208,7.6326017,4.0938582,4.1712084,6.8234735,4.0652099,2.0302567,2.0749149,5,5,0.9204278,8,0,-0.79331905,-0.46588862,0.2166595,2.4644029,-0.96380532,-0.6082505,-0.0056856335,2.2769115,-0.52613258,-0.28208557,0.25379893,2.6400392,15,6.5540166,4.1652894,14.07675,6.1209779,3.874779,5.7442317,8,7,1,1,-3.7639999,1.62886,4.4742222,0,1,0,0,0,6,2,5.3000002,-5.3000002,2.9088874,-2.9088874,0.10006759,0.13488872,0,44.808994,19.619715,4.9049287,72.269211,14.708499,0,0,0,0,0,0,13.566921,54.372784,0.30917865,0.30296269,0.30296269,0.69082135,0.69703728,0.38785863,69.333641,67.939705,67.939705,154.9174,156.31134,86.977707,0.5,1,5.3000002,-5.3000002,0.12433963,0.12830189,0.1331441,0.30296269,0.30296269,0.86685592,0.69703728,0.5638932,29.857702,67.939705,67.939705,194.39334,156.31134,126.45364,4,0,0,0.12433963,0.12830189,1,-4.1321998,152.31136,7.7454643,56.205463,46.311485,0,0,0,0,0,0,4.4755602,23.862217,152.31136,25.385227,32.343246,0,0,28.671722,0,158.67999,0.54200274,4.8073549,2.7979431,7.5248108,224.25105,245.73465,0,0,0,0,64.351074,14.708499,108.53537,226.181,378,22,66,0.27473402,0,0.0086619081,0,0,0,0,0,0,0,0,0.28339592,0,negative
575,OC(=O)CCCNC(=O)[C@H](O)C(CO)(C)C,calcium hopantenate,Source Mulliner,35.379066,0,0,2,4,5,0,0,0,35,5,10,16,8,53.985363,1.5424389,0,0,10,0,0,19,0,1,5,0,0,3.8453374,-2.6812255,-0.50291115,0.43314359,2.7053528,-2.7843077,-0.48217776,0.37752941,2.6703415,-2.4555237,-0.29849467,0.56384915,2.9257741,23.346933,7,0.46666667,0,34,2,15,6,8,0.53333336,32,0,12.767585,9.5639143,6.9057775,7.0604777,7.3085661,5.0942922,3.284457,3.38381,1,0,0.7713775,10,0,-0.83956522,-0.41430014,0.076778561,2.5280514,-1.1627839,-0.42659852,-0.0026935772,2.478905,-0.53112745,-0.23324142,0.181238,2.7361238,16,7.3499999,6.3699999,13.706519,6.2267952,5.3516307,5.3342309,6,4,1,0,-0.616,-0.04287,5.7890372,0,1,0,1,0,7,0,3.8800001,-3.8800001,2.133013,-2.133013,0.121727,0.18489327,73.07827,27.747452,4.9049287,8.6190128,30.972517,27.65803,0,8.701313,37.495354,0,0,0,27.133842,23.439512,0.59516662,0.35873935,0.18748215,0.40483341,0.64126068,0.21735124,160.54633,96.77002,50.573353,109.2039,172.98021,58.630547,0.5,1,3.8800001,-3.8800001,0.16984536,0.18814433,0.44069943,0.18748215,0.18748215,0.5593006,0.81251782,0.37181842,118.87877,50.573353,50.573353,150.87146,219.17688,100.29811,5,0,0,0.16984536,0.18814433,1,-0.65319997,68.781204,13.004248,54.193081,64.75106,0,0,0,0,37.736813,66.652031,5.6753101,47.724434,50.770454,43.395977,6.4686494,0,37.736813,52.370083,66.652031,106.86,0.521222,4.9068904,3.1519732,7.6620607,269.75024,302.39926,13.566921,0,0,5.6825762,141.25038,27.65803,73.517181,233.26399,516,20,70,0.2377356,0,0.028768575,0,0,0,0,0,0,0,0,0.26650417,1,positive
576,O=C1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@@](O)(C)[C@]4(CC3)C)[C@H](CC2=C1)C)C,calusterone,Source Mulliner,59.901375,0,0,2,2,2,0,0,0,55,1,3,23,20,63.736118,1.1588385,0,0,21,0,0,32,0,0,2,0,0,1.6856235,-2.958523,-0.35728776,0.3685329,2.973387,-2.8860266,-0.32069322,0.34670374,3.0436544,-2.7025301,-0.1905947,0.51118755,3.2266073,35.940624,0,0,0,58,2,26,4,0,0,56,0,16.620956,15.19196,14.336499,14.620955,10.689124,9.6522932,9.2245626,9.6117735,7,0,0.66611058,10,0,-0.80500466,-0.34624168,-0.047593981,3.3702238,-0.88374662,-0.27221251,-0.012759004,3.4538567,-0.53960359,-0.17710434,0.06871555,3.5960805,16.467455,5.0113635,2.0828402,15.258987,4.6268053,1.9177438,3.069581,2,1,1,0,3.8670001,-5.3065,9.1711798,0,1,20,1,4,0,1,1.6619999,-1.6619999,1.3314152,-1.3314152,0.15785509,0.29164296,136.66289,4.2653861,0,8.458519,10.324173,0,0,83.210464,58.451572,0,0,0,13.566921,7.7675405,0.90189677,0.50509053,0.066110842,0.098103195,0.49490944,0.031992357,291.04883,162.99649,21.334461,31.658634,159.71097,10.324173,0.5,1,1.6619999,-1.6619999,0.29783395,0.40914559,0.86884189,0.11092989,0.072954617,0.13115808,0.88907009,0.058203463,280.38177,35.797905,23.543001,42.325691,286.90958,18.782692,5,1,4,0.29783395,0.40914559,0,4.5152998,25.385227,5.6876111,23.862217,0,17.643185,3.185575,0,17.643185,132.07884,133.30406,9.1880798,23.862217,25.385227,17.643185,3.185575,0,149.72202,5.6876111,133.30406,37.299999,0.46357921,5.7004399,2.9767134,8.7853041,322.70746,475.12381,13.566921,0,0,0,255.14445,8.458519,27.133842,316.48499,1000,51,140,0.26664427,0,0.075423732,0,0.4,0,1,0,0,0,0,1.7420681,1,positive
577,O(C(=O)C(CC1(CCCC1)C(=O)NC1CCC(CC1)C(O)=O)COCCOC)c1cc2CCCc2cc1,candoxatril,Source Mulliner,85.092514,0,0,3,5,6,0,6,0,78,3,9,37,26,110.06881,1.4111385,0,0,29,0,0,41,0,1,7,0,0,1.3637539,-2.7872217,-0.45589113,0.42933384,2.8358507,-2.815284,-0.41176069,0.4904041,2.9089818,-2.54163,-0.29222402,0.57147884,3.0763173,54.103485,12,0.30000001,6,81,3,40,10,14,0.34999999,72,0,26.252502,21.967407,18.570704,19.424074,17.897816,13.839817,10.78264,11.748315,1,1,0.72689527,17,0,-0.84080797,-0.40682098,0.040397808,3.0871518,-1.1624686,-0.34132758,0.057484232,3.1190324,-0.53325146,-0.20670107,0.13076442,3.3099141,29.969999,14.578512,8.2555046,25.620451,12.406017,7.0022235,8.5904799,8,2,1,1,3.6507399,-5.4302602,14.085867,0,1,21,0,4,15,2,5.1799998,-5.1799998,3.1688023,-3.1688023,0.085984312,0.12014373,139.04366,108.76241,0,8.6190128,23.273705,29.416998,0,115.94002,29.65753,0,0,0,43.204517,12.911943,0.78699917,0.3948752,0.10985354,0.21300082,0.60512483,0.10314728,402.02264,201.71402,56.116463,108.80717,309.11578,52.690701,0.47058824,0.8888889,5.1799998,-5.1799998,0.12722008,0.14092664,0.62722677,0.19047098,0.10985354,0.37277323,0.80952901,0.26291969,320.40613,97.298256,56.116463,190.42368,413.53156,134.30721,9,0,4,0.12722008,0.14092664,1,4.0699401,29.010639,20.749712,97.56839,88.164001,15.192742,73.120682,0,52.929554,188.68405,5.2434282,13.73295,93.586426,10.999887,52.217567,15.596547,0,279.35043,83.528488,35.383869,111.16,0.32120815,6.321928,3.8695233,10.147754,510.8298,709.38275,32.141354,0,0,5.6825762,362.95349,44.870285,64.957771,515.64697,4662,55,190,0.0030379503,0,0.55985343,1,0.3,0,4,1,4,1,3,5.8628912,0,negative
578,O=C1NCC(N)C(=O)NC(CO)C(=O)NC(CNC(=O)CC(N)CCCN)C(=O)N\C(=C/NC(=O)N)\C(=O)NC1C1NC(=NCC1)N,capreomycin sulfate;capreomycin,Source Mulliner,95.154892,0,0,3,5,12,0,0,0,91,14,26,47,17,158.59494,1.7428017,0,0,25,0,0,44,0,14,8,0,0,2.3770514,-2.6786544,-0.55528879,0.5826447,2.687423,-2.9365945,-0.57569838,0.575804,2.63165,-2.4184372,-0.38932109,0.68970609,2.9360156,58.107109,10,0.20833333,0,92,9,48,7,12,0.25,83,0,35.095284,25.544329,14.905413,15.731322,22.246529,14.667431,6.329752,6.7659864,6,6,0.81470257,19,0,-0.84297585,-0.44716302,0.10233145,3.0062425,-1.3712081,-0.43803248,0.11049074,2.8375323,-0.52481997,-0.2475712,0.17896602,3.2433357,43.164932,22.741699,15.832178,32.088997,16.790289,11.63203,11.46348,22,19,0,3,-8.7770004,-0.95485997,16.188013,0,1,23,0,1,22,5,15.574,-15.574,7.0135021,-7.0135021,0.045281142,0.05596099,115.08941,77.81266,70.997475,119.10973,75.071831,12.949531,17.440542,39.296265,0,0,0,13.566921,87.084099,42.118267,0.62980223,0.2715221,0.21291792,0.37019774,0.7284779,0.15727983,422.30554,182.06555,142.76929,248.23119,488.47116,105.4619,0.47368422,0.89999998,15.574,-15.574,0.044304609,0.063567482,0.24590059,0.23789182,0.21291792,0.75409943,0.76210821,0.5411815,164.88538,159.5152,142.76929,505.65134,511.02151,362.88205,10,0,2,0.044304609,0.063567482,1,-8.2348003,333.95718,38.28175,167.06511,94.68457,0,19.542276,0,17.214357,75.473625,23.862217,16.472839,167.03551,42.170757,144.086,26.64856,164.48593,92.687981,132.96632,0,378.42001,0.2579309,6.5849624,3.9171677,10.87676,670.53674,820.81122,100.65102,0,0,80.945587,233.68684,110.81931,248.39101,668.71698,8138,72,224,0.15087451,0,0.77852148,1,0,0,0,0,0,0,1,0.92939597,1,positive
579,OC(=O)CCCCCCC,caprylic acid,Source Mulliner,26.352688,1,0,0,1,2,0,0,0,26,2,4,10,7,32.211433,1.2389013,0,0,8,0,0,16,0,0,2,0,0,2.7821934,-2.6748424,-0.33624497,0.31047317,2.6223962,-2.5192654,-0.27668977,0.30315164,2.7806473,-2.4272974,-0.16735956,0.42282993,2.8692265,18.449312,6,0.66666669,0,25,1,9,8,6,0.66666669,24,0,7.8199911,6.5981026,5.7426405,5.8199911,4.7700558,3.9883912,3.5606601,3.615355,0,0,0.65841961,8,0,-0.80122006,-0.3277933,0.017137067,2.3294387,-0.87253428,-0.20670028,0.012818459,2.45678,-0.53177094,-0.17272645,0.11750613,2.5407503,10,7.1111112,9.1428576,9.0641108,6.368185,8.1070004,5.7721939,2,1,1,0,2.6059999,-2.3716099,4.2099466,0,1,0,1,0,6,0,1.22,-1.22,0.92064822,-0.92064822,0.2819618,0.35981977,72.682106,0,0,0,10.324173,14.708499,0,8.701313,53.552929,0,0,0,13.566921,7.7675405,0.74425679,0.46104303,0.11767265,0.25574321,0.538957,0.13807055,134.93634,83.588707,21.334461,46.367134,97.714775,25.032671,0.5,1,1.22,-1.22,0.54016393,0.53278691,0.74425679,0.11767265,0.11767265,0.25574321,0.88232738,0.13807055,134.93634,21.334461,21.334461,46.367134,159.96902,25.032671,4,0,0,0.54016393,0.53278691,1,2.4315,0,7.7454643,23.862217,25.385227,0,0,0,0,113.21043,33.326015,4.1011801,23.862217,0,25.385227,0,0,113.21043,7.7454643,33.326015,37.299999,0.68007702,4.1699252,2.8566434,6.2384267,181.30348,219.03053,0,0,0,0,124.25941,14.708499,27.133842,144.21399,158,7,36,0.41712648,0,0.0052946904,0,0,0,0,0,0,0,0,0.42242116,0,negative
580,O[C@H]1C[C@@H](O)[C@@H](C\C=C\CCCC(O)=O)C1\C=C/[C@@](O)(CCCCC)C,carboprost tromethamine,Source Mulliner_Chen,64.974548,0,0,4,6,5,0,0,0,62,5,10,26,20,79.194565,1.2773317,0,0,21,0,0,36,0,0,5,0,0,2.3643022,-2.6922209,-0.54933059,0.58986783,2.8137877,-2.6353192,-0.50971937,0.57139474,2.8079579,-2.4444447,-0.42096317,0.70493942,3.045567,40.313454,12,0.46153846,0,62,3,26,8,12,0.46153846,59,0,19.57914,16.179867,13.982763,14.57914,12.264856,9.9118652,8.7441301,9.4554548,5,1,0.6869148,17,0,-0.80141395,-0.38124537,0.08158128,2.8997216,-0.88513184,-0.31981269,0.079548143,2.9556608,-0.53633958,-0.22897525,0.19502981,3.1236238,24.038462,12.456747,9.6771364,21.778181,11.238939,8.7053242,9.4139872,5,4,1,0,3.0799999,-3.3635499,10.309721,0,1,7,1,1,13,1,0,0,2.4597449,-2.4597449,0.10553827,0.15912093,128.30266,35.402172,0,0,41.296692,14.708499,0,53.552929,93.871231,0,0,0,13.566921,31.070162,0.75558692,0.46642703,0.10840261,0.24441305,0.53357297,0.13601044,311.129,192.06125,44.637081,100.64227,219.71002,56.005188,0.47058824,0.8888889,0,0,0,0,1,0,0,0,1,0,411.77127,0,0,0,411.77127,0,9,0,1,0,0,0,3.4330001,76.155678,7.7454643,36.799515,25.385227,8.8215923,0,0,70.572739,169.81564,66.652031,10.27602,23.862217,76.155678,34.206818,12.937299,0,240.38838,7.7454643,66.652031,97.989998,0.39124358,5.7004399,3.7883413,9.0788631,411.77127,536.47699,0,0,0,0,285.66144,14.708499,67.834602,368.51398,2044,32,120,0.23614357,0,0.29936719,0,0.1000000014901161,0,0,0,0,0,0,0.63551074,0,negative
581,OC(=O)CC[C@H](NC(=O)N)C(O)=O,carglumic acid,Source Mulliner,23.437929,0,0,2,4,5,0,0,0,23,6,11,13,3,41.703228,1.8131839,0,0,6,0,0,10,0,2,5,0,0,3.8288329,-2.5361171,-0.51991814,0.46274182,2.5984888,-2.7525635,-0.46539512,0.5575034,2.5439842,-2.3095002,-0.304764,0.59228599,2.8181808,13.80607,5,0.41666666,0,22,3,12,5,6,0.5,19,0,10.430721,6.688086,3.4915638,3.7236147,5.930428,3.4374132,1.5504768,1.6498299,1,0,0.89691305,7,0,-0.80509704,-0.48077402,0.10599922,2.2377448,-1.3709531,-0.44104823,0.14623959,2.1477079,-0.512151,-0.23695444,0.20958787,2.4501138,13,6.4533334,7.1005917,9.4551706,4.5554299,4.8857784,3.3132591,7,5,1,0,-1.508,0.21431001,4.1539063,0,1,0,1,0,5,0,4.54,-4.54,2.1294303,-2.1294303,0.14756562,0.16530935,25.762857,4.2653861,3.1459606,25.857038,20.648346,29.416998,17.440542,8.701313,0,0,0,13.566921,27.133842,22.323092,0.34163105,0.36176908,0.3178812,0.65836895,0.63823092,0.34048778,67.732559,71.725166,63.023853,130.52974,126.53713,67.50589,0.42857143,0.75,4.54,-4.54,0.15198238,0.17621145,0.19534504,0.3178812,0.3178812,0.80465496,0.68211883,0.48677376,38.729557,63.023853,63.023853,159.53275,135.23845,96.508888,4,0,0,0.15198238,0.17621145,1,-1.0273,50.90794,20.320885,51.706402,50.770454,0,0,0,0,37.736813,23.862217,4.1012702,71.586647,0,68.781204,3.9819686,32.897186,37.736813,20.320885,0,129.72,0.5894835,4.5849624,2.7220681,7.0928388,198.2623,212.01051,13.566921,0,0,23.425066,38.31654,46.85754,91.259666,190.155,274,13,54,0.067294039,0,0.0031880338,0,0,0,0,0,0,0,0,0.070482075,1,positive
582,S1c2c(N(c3c1cccc3)CCN1CCN(CC1)CCO)cc(cc2)C(=O)CC,carphenazine,Source Mulliner,67.620995,0,0,3,4,4,0,12,0,58,1,5,29,23,88.084633,1.5187006,0,0,23,0,0,29,0,3,2,0,1,1.3865889,-2.794364,-0.65497094,0.6399591,2.6899865,-2.918556,-0.50159007,0.65874088,2.5993543,-2.5093668,-0.43785411,0.84199357,2.9670033,40.881004,7,0.21875,12,61,1,32,4,7,0.21875,48,0,20.216969,17.827261,14.405413,15.77781,14.190203,11.281949,6.8760443,8.5648451,0,0,0.72133732,15,0,-0.85608321,-0.41322586,0.062812574,2.8390968,-0.96856683,-0.31858784,0.13745213,2.90395,-0.51975214,-0.18572733,0.20272139,3.1215212,22.203125,10.543388,5.2577777,18.796049,8.8696499,4.4027028,5.7487717,5,1,1,0,2.7490001,-3.99632,11.894705,0,1,22,1,4,9,0,4.6929998,-4.6919999,2.0052035,-2.0052035,0.10445357,0.1963627,206.06677,53.339767,0,8.458519,10.324173,0,0,49.019615,75.27301,0,0,0,13.566921,7.7675405,0.92530107,0.34360898,0.050338935,0.074698955,0.65639102,0.024360018,392.15768,145.62709,21.334461,31.658634,278.18924,10.324173,0.46666667,0.875,4.6929998,-4.6919999,0.090134241,0.17263427,0.60554767,0.2993736,0.096964367,0.39445233,0.70062643,0.29748797,256.64096,126.87941,41.095078,167.17534,296.93689,126.08026,8,1,4,0.090134241,0.17263427,1,3.4919,28.509541,11.936239,0,150.00331,27.047791,3.1014678,0,123.50229,18.868406,71.059052,11.86013,23.862217,31.633854,6.2257819,3.185575,5.513495,142.3707,155.69092,65.545555,47.02,0.38828552,6,3.6007969,9.4265671,423.81631,570.56525,13.566921,0,0,0,363.76889,8.458519,27.133842,411.57001,2322,48,152,0.53721225,1,0.77922004,1,0.5,1,0,0,1,0,3,2.8164322,0,negative
583,S1C2N(C(=O)C2NC(=O)CC#N)C(C(O)=O)=C(C1)COC(=O)C,cefacetrile,Source Mulliner,42.56031,0,0,2,4,6,0,0,0,36,3,9,23,9,69.641205,1.9344779,0,0,13,0,0,13,0,3,6,0,1,1.9923608,-2.6866961,-0.50036347,0.40544888,2.7367017,-2.8937635,-0.43955374,0.40919811,2.6134338,-2.4033723,-0.25523451,0.58855718,3.0177386,25.539692,5,0.20833333,0,37,5,24,3,8,0.33333334,31,1,17.145901,12.883648,7.776021,8.4472294,10.86228,7.6099515,3.036222,3.6354284,2,2,0.89472431,13,0,-0.82436246,-0.46563095,0.071066134,2.541002,-1.1645759,-0.43085968,0.086346731,2.4740677,-0.5291577,-0.21182747,0.23986857,2.8108072,19.326389,8.3927336,4.3456788,15.062089,6.4614515,3.3147659,4.2314329,9,2,1,0,-1.37,-2.2516,7.984796,0,1,9,1,2,6,1,5.6890001,-5.6890001,2.6634536,-2.6634536,0.11563464,0.12815417,50.751984,60.843117,23.668848,8.6190128,23.273705,27.65803,14.708499,2.2085397,0,19.760618,17.742489,0,54.267685,10.408187,0.58486253,0.33253887,0.20603269,0.4151375,0.6674611,0.20910479,183.5946,104.38752,64.675873,130.3161,209.52319,65.640236,0.46153846,0.85714287,5.6890001,-5.6890001,0.12409914,0.11513447,0.23053204,0.33253887,0.33253887,0.76946795,0.6674611,0.43692908,72.366478,104.38752,104.38752,241.54424,209.52319,137.15672,7,0,2,0.12409914,0.11513447,1,-0.79821599,18.01075,29.132809,112.77785,111.20615,0,5.9423227,0,0,18.868406,65.545555,7.65485,106.44875,34.18367,43.395977,28.873165,0,18.868406,64.16832,65.545555,136.8,0.43892586,5.5849624,3.3769364,8.7497358,313.91071,379.25424,58.443253,0,0,5.6825762,129.10385,78.119324,91.259666,339.328,1242,34,116,0.10509363,0,0.069162972,0,0,0,1,0,0,0,0,1.1742566,0,negative
584,s1cc(nc1N)/C(=N\O)/C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O,cefdinir,Source Mulliner,48.618309,0,0,3,5,7,0,5,0,39,5,12,26,11,79.502724,2.0385313,0,0,14,0,0,13,0,5,5,0,2,1.6262957,-2.678489,-0.60723954,0.67061776,2.729934,-2.8915436,-0.64824802,0.65520459,2.6064982,-2.3936286,-0.42502218,0.89550692,3.0124133,24.94569,5,0.17857143,5,41,6,28,3,6,0.21428572,30,0,19.007708,14.711267,7.7236147,8.8948231,12.383448,9.0933342,2.9611604,3.9318516,2,0,0.92281562,13,0,-0.82285869,-0.47394109,0.12384266,2.5291111,-1.3345511,-0.44339874,0.15738773,2.4798117,-0.52851933,-0.23842588,0.3234261,2.8212199,20.727041,8.56633,3.9381688,16.635237,6.8109007,3.1101532,4.357729,10,5,1,0,-0.32100001,-3.6461,9.4211369,1,1,16,1,3,5,1,6.9330001,-6.9330001,3.0633688,-3.0633688,0.10061651,0.1099284,19.208147,45.458492,32.205559,35.079182,20.648346,25.899061,14.708499,2.2085397,48.787136,30.64588,0,5.6825762,58.518024,7.9044313,0.61562341,0.44313264,0.20782311,0.38437656,0.55686736,0.17655346,213.59294,153.7466,72.105034,133.36095,193.20729,61.255905,0.46153846,0.85714287,6.9330001,-6.9330001,0.10183182,0.12750614,0.27662817,0.50008726,0.36042884,0.7233718,0.49991277,0.36294299,95.977219,173.5072,125.05218,250.97665,173.44667,125.92448,7,1,3,0.10183182,0.12750614,1,-0.1718,50.90794,40.929623,103.51984,42.61879,2.7567475,25.342184,0,33.459194,0,96.09877,9.5574703,71.586647,39.309704,69.000076,15.028167,0.50074643,66.356384,38.253342,95.598022,158.21001,0.41210872,5.8073549,3.4484408,9.1091681,346.95389,428.49295,43.701679,0,0,23.425066,151.2901,60.473736,111.22611,395.41998,1701,42,138,0.057451848,0,0.17674832,0,0,0,0,0,0,0,0,0.23420016,1,positive
585,s1cnc(C)c1\C=C\C=1CS[C@H]2N(C=1C(OCOC(=O)C(C)(C)C)=O)C(=O)[C@H]2NC(=O)\C(=N\OC)\c1nc(sc1)N,cefditoren pivoxil,Source Mulliner,83.584206,0,0,2,4,7,0,10,0,69,2,9,41,21,130.86971,1.8966622,0,0,25,0,0,28,0,6,7,0,3,1.4078333,-2.679244,-0.38019606,0.45043051,2.7310452,-2.8916881,-0.32937947,0.52630413,2.6673174,-2.3949428,-0.16215232,0.72878474,3.0134206,51.649796,9,0.20454545,10,72,7,44,4,13,0.29545453,55,0,29.896612,25.276493,15.878315,17.248194,19.416941,14.965318,5.6749206,6.8323517,2,0,0.85574591,17,0,-0.82295483,-0.38718629,-0.015048814,2.7235205,-1.3345569,-0.33555403,0.10739417,2.7142103,-0.5287438,-0.16737828,0.24528179,3.0062079,33.884296,14.853516,8.1859407,28.748648,12.548185,6.894228,8.7986183,13,3,0,2,1.95,-5.9970798,15.674189,1,1,21,0,4,10,2,8.0480003,-8.0480003,4.0334358,-4.0334358,0.0775631,0.083489902,77.092331,91.783081,32.205559,76.041077,0,40.607563,14.708499,39.678196,99.168404,30.64588,0,5.6825762,77.511253,0.13689101,0.76310277,0.43198344,0.14238207,0.23689723,0.56801653,0.094515152,446.61453,252.8232,83.330719,138.64677,332.43811,55.316059,0.47058824,0.8888889,8.0480003,-8.0480003,0.087723657,0.10984095,0.48931846,0.33938986,0.19474481,0.51068151,0.66061014,0.31593671,286.37915,198.63174,113.9766,298.88214,386.62955,184.90553,9,1,4,0.087723657,0.10984095,1,2.29812,50.90794,65.460617,134.99651,40.217678,6.8718963,60.726051,0,48.846378,17.643185,228.57973,15.45131,128.6674,56.095234,18.01075,19.143314,0.50074643,81.743568,86.626106,263.46283,175.39999,0.29629606,6.4594316,3.9409695,10.447659,585.26129,725.36951,76.518097,0,0,23.425066,343.90271,114.40056,99.943161,620.73199,6137,63,216,0.043568142,0,0.79672754,1,0.2,0,2,1,4,1,3,6.0402956,1,positive
586,s1cc(nc1N)/C(=N/OC)/C(=O)N[C@H]1[C@H]2SCC(C)=C(N2C1=O)C(OCOC(=O)C(C)(C)C)=O,cefetamet pivoxil,Source Mulliner,68.783829,0,0,2,4,6,0,5,0,59,2,8,34,15,111.27985,1.8860991,0,0,20,0,0,25,0,5,7,0,2,1.5703746,-2.6856253,-0.32675028,0.31069893,2.7334185,-2.8924844,-0.24443243,0.38801515,2.6673572,-2.400378,-0.073492534,0.51359129,3.0163777,44.770176,7,0.19444445,5,61,6,36,4,11,0.30555555,50,0,25.206377,20.872482,13.146264,13.972174,15.950615,12.003349,4.5142369,5.1825218,2,0,0.8567912,17,0,-0.823259,-0.36121413,-0.023561535,2.661957,-1.3345562,-0.34908324,0.062539496,2.6232986,-0.52936983,-0.14254732,0.15789232,2.9308107,28.569445,12.029903,6.6675067,24.116798,10.100332,5.5768485,7.1643438,12,3,0,2,1.056,-4.3947802,12.594514,1,1,15,0,3,8,2,7.2810001,-7.2810001,3.6133029,-3.6133029,0.086492188,0.093197599,70.392776,78.986923,32.205559,56.280457,0,40.607563,14.708499,20.956217,70.473999,30.64588,0,5.6825762,71.828674,0.13689101,0.73024428,0.40519741,0.15753134,0.26975569,0.59480262,0.11222436,359.9418,199.72424,77.64814,132.9642,293.18176,55.316059,0.47058824,0.8888889,7.2810001,-7.2810001,0.096964702,0.1214119,0.43866351,0.29314744,0.22418587,0.56133646,0.70685256,0.3371506,216.21989,144.49414,110.50256,276.68613,348.41187,166.18356,9,1,3,0.096964702,0.1214119,1,0.83969998,50.90794,48.675087,134.99651,40.217678,2.7567475,60.726051,0,15.81601,0,197.30203,12.43021,128.6674,39.309704,18.01075,15.028167,0.50074643,48.7132,68.982918,232.18515,162.50999,0.33644459,6.1699252,3.8798859,9.8730707,492.90601,597.08832,70.835518,0,0,23.425066,259.36539,114.40056,94.26059,511.57999,3822,53,178,0.038184997,0,0.53203493,1,0.5,1,0,0,0,0,2,1.0702199,1,positive
587,s1c(CC(O)=O)c(nc1SCC=1CSC2N(C(=O)C2NC(=O)\C(=N\OC)\c2nc(sc2)N)C=1C(O)=O)C,cefodizime,Source Mulliner,72.349861,0,0,3,5,9,0,10,0,57,6,15,37,18,116.43635,2.042743,0,0,20,0,0,20,0,6,7,0,4,1.3216656,-2.6849272,-0.51918381,0.53089303,2.73421,-2.8932557,-0.50425661,0.58450913,2.623502,-2.3984475,-0.3210631,0.85178393,3.0193496,41.352139,10,0.25,10,60,6,40,3,11,0.27500001,44,0,26.852642,22.554224,11.853372,12.911331,17.599463,14.175981,4.0748973,4.9519253,2,2,0.93216068,19,0,-0.82319385,-0.48247427,0.03062842,2.6501002,-1.3345559,-0.40917838,0.13221928,2.6457293,-0.52878177,-0.22315879,0.32079324,2.9517016,29.969999,13.109393,6.8402367,26.659695,11.622047,6.0494232,8.3740606,13,5,0,2,0.55000001,-6.03304,14.024865,1,1,20,0,4,10,2,8.7919998,-8.7919998,3.954025,-3.954025,0.077879719,0.085166678,75.144089,81.107826,32.205559,54.839802,20.648346,40.607563,14.708499,20.956217,18.415567,50.406498,0,5.6825762,72.503738,15.671971,0.66231203,0.3651565,0.18663475,0.33768797,0.63484347,0.15105323,333.07556,183.63657,93.858284,169.82269,319.26169,75.964409,0.47368422,0.89999998,8.7919998,-8.7919998,0.080300272,0.10054595,0.31967485,0.40646419,0.29125836,0.68032515,0.59353584,0.38906679,160.76393,204.41013,146.47333,342.13431,298.48813,195.661,10,1,4,0.080300272,0.10054595,1,0.99869001,50.90794,65.460617,112.99673,85.237579,6.8718963,79.59446,0,15.81601,0,160.82121,13.86737,106.66763,56.095234,68.781204,19.143314,0.50074643,67.581604,63.232372,195.70435,197.39999,0.32120815,6.321928,4.0037584,10.111979,502.89825,627.22986,49.384254,0,0,23.425066,265.79016,81.084595,127.077,584.67902,4854,57,196,0.0025957548,0,0.3718158,0,0.4,0,1,0,0,0,0,1.7744116,1,positive
588,s1cc(nc1N)/C(=N\OC)/C(=O)N[C@H]1[C@H]2SCC(COC(=O)C)=C(N2C1=O)C(O)=O,cefotaxime sodium;cefotaxime,Source Mulliner,56.409481,0,0,3,5,7,0,5,0,47,4,11,30,12,94.31768,2.0067592,0,0,16,0,0,17,0,5,7,0,2,1.6234859,-2.6840024,-0.48805711,0.57758713,2.7354264,-2.893697,-0.48425424,0.52790397,2.6121321,-2.4002705,-0.3029882,0.77570564,3.0171263,34.108521,7,0.21875,5,49,6,32,3,9,0.28125,38,0,21.999271,17.411449,9.6462641,10.472174,14.23929,10.33771,3.1177905,3.8020952,2,0,0.91601431,15,0,-0.82318097,-0.46294308,0.053508703,2.6004574,-1.3345555,-0.41932288,0.10324202,2.5357614,-0.52910936,-0.22191107,0.28488615,2.8803923,24.638672,10.744802,5.5067639,20.307953,8.7938976,4.4844303,5.9528689,12,4,1,1,-0.64499998,-3.6642799,10.713508,1,1,15,0,3,7,2,7.5009999,-7.5009999,3.4600267,-3.4600267,0.089013033,0.097326182,50.751984,93.938217,32.205559,35.079182,10.324173,40.607563,14.708499,2.2085397,14.230966,30.64588,0,5.6825762,66.821159,10.408187,0.63555545,0.31892377,0.2034087,0.36444458,0.68107623,0.16103588,259.06033,129.99731,82.911926,148.55215,277.61517,65.640236,0.46666667,0.875,7.5009999,-7.5009999,0.094120786,0.11785095,0.29829407,0.3674027,0.2840108,0.70170593,0.63259727,0.41769513,121.58838,149.75793,115.76634,286.02411,257.85455,170.25775,8,1,3,0.094120786,0.11785095,0.5,-0.6225,50.90794,48.675087,123.99661,63.545048,2.7567475,60.726051,0,15.81601,0,97.32399,10.63909,117.66752,39.309704,43.395977,15.028167,0.50074643,48.7132,66.925064,132.20711,173.50999,0.37005648,6,3.6624897,9.5229187,407.61249,497.23239,57.2686,0,0,23.425066,193.1985,83.588348,107.82751,455.47198,2584,46,156,0.011654991,0,0.32908332,0,0,0,0,0,0,0,0,0.34073833,1,positive
589,S1[C@H]2N(C(C(O)=O)=C(C1)CSc1nnnn1C)C(=O)[C@H]2NC(=O)[C@H](NC(=O)C1=CNC(=CC1=O)C)c1ccc(O)cc1,cefpiramide sodium;cefpiramide,Source Mulliner,80.217033,0,0,3,5,10,0,11,0,66,6,16,42,21,127.14302,1.9264095,0,0,25,0,0,24,0,8,7,0,2,1.2213203,-2.6900275,-0.5992704,0.62458169,2.7380538,-2.8974006,-0.54334456,0.57737195,2.6242857,-2.4041789,-0.42148346,0.7632876,3.0220034,41.526966,9,0.19565217,11,70,8,46,3,11,0.23913044,51,0,30.128664,23.731592,14.610366,16.317108,20.044622,14.429088,6.0938582,7.9182515,3,0,0.87032807,19,0,-0.82477182,-0.47089443,0.091421843,2.774683,-1.1656066,-0.40446579,0.1252346,2.7475896,-0.52901733,-0.23609522,0.20473006,3.0548089,33.365784,14.6135,7.5353217,25.484982,11.08402,5.687593,6.7256198,15,5,0,2,-0.86299998,-5.5253901,15.162297,0,1,26,0,5,9,3,9.1440001,-9.1440001,4.1145668,-4.1145668,0.074841015,0.087453276,87.247299,49.055534,26.732508,25.696545,46.7645,25.899061,14.708499,109.69394,44.270424,29.181658,0,0,67.971497,15.808863,0.68481976,0.49154967,0.15428302,0.31518021,0.50845033,0.16089721,371.8779,266.92639,83.780357,171.15242,276.10394,87.372063,0.47368422,0.89999998,9.1440001,-9.1440001,0.0772091,0.079833768,0.40005988,0.43279204,0.2727116,0.59994012,0.56720799,0.32722852,217.24464,235.0192,148.09068,325.78568,308.01114,177.69501,10,0,5,0.0772091,0.079833768,0.64285713,0.0186,79.41748,83.854286,125.64017,59.852356,3.185575,12.577724,0,105.43027,3.9819686,135.90572,14.85737,119.31108,80.03009,80.110558,30.624714,0,105.43027,63.676556,130.66228,208.74001,0.29547828,6.523562,4.0163207,10.504038,543.03033,703.92761,90.007729,0,0,17.047728,288.29819,75.182236,147.75623,612.64801,6507,69,226,0.063521899,0,0.47091171,0,0.1,0,1,0,0,0,0,1.6344336,1,positive
590,s1cc(nc1N)/C(=N\OC)/C(=O)N[C@H]1[C@H]2SCC(COC)=C(N2C1=O)C(O)=O,cefpodoxime,Source Mulliner,53.847481,0,0,3,5,7,0,5,0,45,4,11,28,12,89.923744,1.9983054,0,0,15,0,0,17,0,5,6,0,2,1.6361898,-2.6853447,-0.45926851,0.53107095,2.7352142,-2.8937585,-0.42700791,0.49567258,2.6128654,-2.4010968,-0.25202399,0.70054108,3.0171824,33.15052,7,0.23333333,5,47,5,30,4,8,0.26666668,37,0,20.421921,16.503201,9.1462641,9.8948231,13.383448,9.8377104,2.6177905,3.2247448,2,0,0.90636104,14,0,-0.82459122,-0.42262435,0.026469015,2.5884669,-1.3345553,-0.4101899,0.086407945,2.5265934,-0.5293588,-0.2119403,0.25771198,2.8698063,22.68,9.8712816,4.6944447,19.079603,8.2482147,3.9037187,5.6204519,11,4,1,1,-0.62199998,-3.3913901,10.179953,1,1,15,1,3,7,1,7.0609999,-7.0609999,3.2630661,-3.2630661,0.094385847,0.11602904,44.205803,106.73438,32.205559,35.079182,10.324173,25.899061,14.708499,2.2085397,14.230966,30.64588,0,5.6825762,53.254242,10.408187,0.68806851,0.30195618,0.17984268,0.31193149,0.69804382,0.13208881,265.3103,116.43039,69.345001,120.27674,269.15665,50.931732,0.5,1,7.0609999,-7.0609999,0.099985838,0.12519473,0.26671204,0.35320431,0.26504892,0.73328799,0.64679569,0.46823907,102.84071,136.19101,102.19942,282.74634,249.39603,180.54692,7,1,3,0.099985838,0.12519473,0.42857143,-0.53920001,50.90794,40.929623,100.1344,63.545048,2.7567475,96.109917,0,15.81601,0,63.997974,10.16339,93.805298,39.309704,43.395977,15.028167,0.50074643,48.7132,59.179604,134.26497,156.44,0.38983503,5.9068904,3.5382042,9.3283863,385.58704,471.62442,46.205437,0,0,23.425066,199.44849,66.376099,96.764343,427.46201,2096,44,146,0.017926481,0,0.30440933,0,0,0,0,0,0,0,0,0.32233581,1,positive
591,s1cc(nc1N)/C(=N\OC)/C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(O)=O,ceftizoxime sodium;ceftizoxime,Source Mulliner,46.858311,0,0,3,5,6,0,5,0,38,4,10,25,10,77.990532,2.0523825,0,0,13,0,0,13,0,5,5,0,2,1.6102258,-2.6763177,-0.59280986,0.6446979,2.7267034,-2.8910089,-0.58921123,0.69407922,2.5953934,-2.3919497,-0.41208899,0.88934898,3.0081625,26.861691,5,0.18518518,5,40,5,27,3,6,0.22222222,30,0,18.137465,14.465196,7.5165076,8.3174725,11.934759,8.8806028,2.3576071,2.9831634,2,0,0.93036801,12,0,-0.82312715,-0.46340725,0.10945988,2.4865508,-1.3345546,-0.42478755,0.14520609,2.4192085,-0.5285008,-0.2390397,0.30262303,2.7754626,19.753086,8.3471403,3.9835391,16.255177,6.8098564,3.2288749,4.4278169,10,4,1,0,-0.523,-3.2391601,9.0431175,1,1,15,1,3,5,1,6.513,-6.513,2.9247663,-2.9247663,0.10518497,0.11513781,19.208147,74.721535,32.205559,35.079182,10.324173,25.899061,14.708499,12.254904,14.230966,30.64588,0,5.6825762,53.254242,7.9044313,0.64960945,0.36883646,0.19886176,0.35039058,0.63116354,0.15152881,218.34618,123.973,66.841248,117.77298,212.14616,50.931732,0.5,1,6.513,-6.513,0.10839859,0.13572854,0.25520462,0.42762697,0.32649741,0.74479538,0.57237303,0.41829798,85.77916,143.73361,109.74203,250.34,192.38554,140.59796,6,1,3,0.10839859,0.13572854,1,-0.55580002,50.90794,40.929623,89.134506,42.61879,2.7567475,57.540478,0,33.459194,0,63.997974,9.0814896,82.805412,39.309704,43.395977,11.842591,0.50074643,66.356384,38.253342,98.881096,147.21001,0.42433795,5.7548876,3.3891559,9.0021448,336.11914,412.10468,43.701679,0,0,23.425066,155.33154,66.376099,94.26059,383.409,1531,38,132,0.013067387,0,0.17035316,0,0,0,0,0,0,0,0,0.18342054,1,positive
592,s1nc(nc1N)/C(=N\O)/C(=O)N[C@H]1[C@H]2SCC(\C=C\3/CCN([C@@H]4CCN(C4)C(OCC=4OC(OC=4C)=O)=O)C/3=O)=C(N2C1=O)C(O)=O,ceftobiprole medocaril,Source Mulliner,86.518616,0,0,3,5,11,0,5,0,73,5,16,47,18,143.38058,1.9641175,0,0,26,0,0,26,0,8,11,0,2,0.98873812,-2.678472,-0.5253576,0.51011389,2.7533371,-2.8916075,-0.56985378,0.56542331,2.6743214,-2.3938994,-0.36441493,0.79377955,3.0213921,53.059383,9,0.17307693,5,78,10,52,3,11,0.21153846,63,0,33.567822,26.037931,15.259149,16.471809,22.459637,15.848676,6.0765157,7.1017551,3,0,0.90842539,25,0,-0.84616178,-0.46942905,0.091527842,2.8725228,-1.3344939,-0.461817,0.12007483,2.8324554,-0.52859616,-0.21837622,0.22509737,3.1324146,36.779587,15.710913,7.7784958,29.405041,12.496494,6.1645789,7.8182964,19,5,0,2,-0.926,-6.0074501,16.04487,1,1,31,0,6,9,3,11.113,-11.113,5.3394356,-5.3394356,0.077955864,0.063060351,107.91291,58.894192,55.615372,26.509127,20.648346,62.202019,54.866489,50.613747,0,30.64588,0,32.816418,87.671425,7.9044313,0.55373305,0.35158774,0.21531476,0.44626692,0.64841223,0.23095216,330.19122,209.6519,128.39227,266.10913,386.64847,137.71686,0.47999999,0.92307693,11.113,-11.113,0.078286693,0.079546474,0.31756717,0.32303715,0.26670814,0.68243283,0.67696285,0.41572469,189.36542,192.62717,159.03815,406.93494,403.67319,247.89679,13,1,6,0.078286693,0.079546474,1,-0.19490001,50.90794,84.533012,164.36369,118.86378,2.3279202,39.014614,0,17.643185,37.736813,144.82269,15.91777,176.17296,60.534355,69.000076,32.253738,0.50074643,88.277184,136.87708,96.597519,256.48001,0.27386162,6.7004399,4.3725772,10.783752,596.30035,760.29468,92.477646,0,0,23.425066,247.44449,155.63652,160.00208,690.67102,9853,76,258,0.14189804,0,0.82850116,1,0,0,2,1,2,1,3,3.9703991,1,positive
593,S1C2N(C(=O)C2NC(=O)C(N)c2ccccc2)C(C(O)=O)=C(C1)COC(=O)C,cephaloglycin,Source Mulliner,55.361069,0,0,3,5,6,0,6,0,47,4,10,28,15,85.031738,1.809186,0,0,18,0,0,19,0,3,6,0,1,1.5836276,-2.6893158,-0.57411802,0.60835683,2.738178,-2.8989711,-0.51482373,0.6292091,2.614476,-2.4055424,-0.40898728,0.75182837,3.0194616,30.778933,6,0.2,6,49,5,30,3,8,0.26666668,38,0,20.421921,15.77078,10.533015,11.72325,13.307438,9.5006046,4.8171492,6.2103434,3,3,0.83858675,15,0,-0.82505697,-0.43124837,0.073037945,2.644778,-1.3374572,-0.38195735,0.13208273,2.6006615,-0.52941358,-0.22406815,0.2095685,2.917402,22.68,9.8712816,5.0237813,17.884985,7.7114043,3.8983514,4.9256554,9,4,1,0,0.046999998,-3.45157,10.183494,0,1,15,1,3,6,1,7.0159998,-7.0159998,3.1013184,-3.1013184,0.099308558,0.10982288,50.751984,57.605152,35.351521,8.6190128,23.273705,27.65803,14.708499,4.4170794,61.274521,19.760618,0,0,54.267685,17.059307,0.6345076,0.41836002,0.19033366,0.3654924,0.58164001,0.17515874,237.77989,156.77921,71.326988,136.96722,217.9679,65.640236,0.46666667,0.875,7.0159998,-7.0159998,0.10062714,0.14110604,0.40803805,0.41836002,0.24895762,0.59196198,0.58164001,0.34300435,152.91107,156.77921,93.29615,221.83603,217.9679,128.53989,8,0,3,0.10062714,0.14110604,1,0.0836,50.90794,29.132809,112.77785,63.545048,3.185575,5.9423227,0,88.215919,3.9819686,65.545555,9.97999,106.44875,3.1243138,43.395977,19.438963,32.897186,88.215919,64.16832,65.545555,139.03,0.38983503,5.9068904,3.6340663,9.3121147,374.7471,483.46936,40.700764,0,0,5.6825762,201.24591,57.819817,91.259666,405.431,2172,44,146,0.011290445,0,0.22408228,0,0,0,0,0,0,0,0,0.23537272,0,negative
594,O1C(C(=O)CC\C=C\C\C=C\C)C1C(=O)N,cerulenin,Source Mulliner,35.961479,1,0,0,1,3,0,0,0,33,1,4,16,10,49.203701,1.4910213,0,0,12,0,0,17,0,1,3,0,0,1.941793,-2.4532878,-0.58391172,0.51352137,2.7433801,-2.5651999,-0.52618557,0.4936499,2.5997329,-2.2043984,-0.38106391,0.69823241,2.9441819,21.756519,7,0.4375,0,33,4,16,6,7,0.4375,29,0,11.966255,9.387517,7.585422,8.2591486,7.6639023,5.4013267,4.2329988,5.115355,2,2,0.72247636,12,0,-0.81770533,-0.41325364,0.062074319,2.3353021,-1.3704668,-0.28226092,0.085463002,2.3714359,-0.50221974,-0.21574782,0.17580879,2.5695353,14.0625,7.3499999,4.4236112,10.800593,5.5369239,3.2841692,3.7376292,4,2,1,0,0.102,-3.03739,6.213212,1,1,5,1,1,7,0,3.388,-3.388,1.7209352,-1.7209352,0.14548555,0.21361403,47.089787,25.592316,0,35.506401,0,12.949531,0,36.150303,49.019615,0,0,0,27.133842,9.1548758,0.79703659,0.50066078,0.14958456,0.20296341,0.49933922,0.053378846,193.35843,121.45863,36.288715,49.238247,121.13804,12.949531,0.5,1,3.388,-3.388,0.18595041,0.23612751,0.4531841,0.35164675,0.35164675,0.54681593,0.64835322,0.19516917,109.94095,85.308334,85.308334,132.65572,157.28835,47.347389,6,1,1,0.18595041,0.23612751,0.0625,1.1108,32.897186,10.946395,71.661621,0,0,0,0,70.572739,56.605217,33.326015,6.06674,58.724319,0,0,12.937299,32.897186,127.17796,10.946395,33.326015,72.690002,0.54356444,5,3.382309,7.6287718,242.59668,309.03711,29.637598,0,0,17.742489,156.98495,21.408051,47.380089,223.27199,575,17,72,0.048370499,0,0.01931547,0,0,0,0,0,0,0,0,0.067685969,0,negative
595,ClC(Cl)(Cl)C(O)O,chloral hydrate,Source Mulliner,13.664379,1,1,0,0,2,0,0,0,10,2,4,7,3,19.709505,1.9709506,0,0,2,3,0,3,0,0,2,0,0,3.5411971,-2.317488,-0.40610084,0.6087516,2.4494946,-2.4846253,-0.55775905,0.68949997,2.3726473,-2.1099532,-0.34452388,0.65010464,2.6556544,4.5396209,0,0,0,9,0,6,4,1,0.16666667,9,0,6.0773501,5.3734579,1.0773503,1.0773503,2.9433756,2.505913,0.28867513,0.28867513,0,0,1.2955848,3,0,-0.76202464,-0.26972124,0.15060273,1.7083569,-0.92840123,-0.44357139,0.52950001,1.7608048,-0.51398075,-0.17611504,0.4253,1.9589787,7,1.8518518,2.6666667,12.617069,3.6880922,5.8964987,6.6475592,2,2,1,0,0.60808003,-1.47395,2.7701662,1,1,0,1,0,0,0,2.23,-2.23,0.96187145,-0.96187145,0.24994282,0.3783305,0,4.2653861,0,0,31.803253,0,0,0,88.745842,0,0,0,0,15.535081,0.6627112,0.74300855,0.11068849,0.3372888,0.25699148,0.2266003,93.01123,104.28092,15.535081,47.338333,36.068642,31.803253,0.33333334,0.5,2.23,-2.23,0.39013454,0.30493274,0.03039116,0.74300855,0.74300855,0.96960884,0.25699148,0.2266003,4.2653861,104.28092,104.28092,136.08418,36.068642,31.803253,2,1,0,0.39013454,0.30493274,1,0.66729999,50.770454,0,8.5265026,0,0,0,0,0,0,117.44593,2.8515601,0,50.770454,0,8.5265026,0,0,0,117.44593,40.459999,0.80309099,3.5849626,1.5566567,5.2844763,140.34956,127.66666,0,0,0,0,88.745842,14.708499,27.133842,165.403,42,6,30,0.31482318,0,0.0027009815,0,0,0,0,0,0,0,0,0.31752416,1,positive
596,ClC(Cl)C(=O)N[C@@H]([C@H](O)c1ccc([N+](=O)[O-])cc1)COC(=O)CCC(O)=O,chloramphenicol sodium succinate,Source Mulliner,50.044689,0,0,3,5,5,0,6,0,43,4,9,27,14,82.726028,1.923861,0,0,15,2,0,16,0,2,8,0,0,2.6195111,-2.5890875,-0.57424617,0.61280161,2.6188881,-2.7583408,-0.53807992,0.67511374,2.5519111,-2.3489132,-0.4045085,0.73520035,2.8495324,25.037312,10,0.37037036,6,43,4,27,5,12,0.44444445,33,0,20.560114,15.221689,8.6627722,9.5685492,12.611969,8.3711205,4.3474059,5.357738,2,0,0.93613714,14,0,-0.81927961,-0.44697332,0.087913372,2.5796804,-1.1632822,-0.3589797,0.14273861,2.5798728,-0.51496124,-0.23448141,0.21718612,2.8138292,25.037037,12.53858,9.3599997,21.564142,10.73417,7.9770737,8.5730801,10,3,1,0,1.24036,-3.69784,9.4826794,1,1,6,1,1,10,1,6.5640001,-6.5640001,2.9969618,-2.9969618,0.09047281,0.12848307,58.97398,60.513763,4.9049287,11.896376,20.648346,49.066082,0,26.718348,59.163895,0,0,0,74.631813,18.175728,0.57752842,0.46449938,0.24125075,0.42247158,0.53550059,0.18122081,222.17128,178.68977,92.807541,162.52196,206.00346,69.714424,0.5,1,6.5640001,-6.5640001,0.13817795,0.11121268,0.3399601,0.52821201,0.39504576,0.6600399,0.47178802,0.26499417,130.78035,203.19958,151.97144,253.9129,181.49367,101.94147,7,1,1,0.13817795,0.11121268,1,1.4202,43.395977,27.835329,91.609367,97.24649,3.185575,0,0,70.572739,44.20546,81.054039,9.3420696,89.67215,25.385227,94.330986,18.677052,2.7567475,108.30955,41.675972,78.297287,158.75,0.38094658,5.7548876,3.5886705,9.2278738,384.69324,452.07587,27.133842,0,0,5.6825762,204.16753,85.632286,73.517181,423.20499,2058,37,126,0.16974689,0,0.074833177,0,0,0,0,0,0,0,0,0.24458006,0,negative
597,ClC12C3(Cl)C4(Cl)C5(Cl)C(Cl)(C1(Cl)C4=O)C2(Cl)C(Cl)(Cl)C35Cl,chlordecone,Source Mulliner,40.202,0,0,2,2,1,0,0,0,21,0,1,21,18,25.800104,1.2285764,0,0,10,10,0,0,0,0,1,0,0,2.060313,-2.806673,-0.61767328,0.51015687,3.2916665,-3.0351355,-0.27940029,1.0750216,3.0802927,-2.6021802,-0.141582,1.0710751,3.4941239,5.158,0,0,0,25,1,25,2,0,0,24,0,16.077351,16.747183,5,5.0773501,9.1547003,9.3735914,3.5,3.5773504,4,4,1.4040496,6,0,-0.71999967,-0.43809351,-0.033432797,2.8779852,-1.0225049,-0.27701509,0.63360339,2.8436978,-0.54677349,0.0079650087,0.55921251,3.1561928,13.44,2.2222223,0.44999999,23.783325,4.0392013,0.83466393,4.5745544,1,0,1,0,5.7183599,-8.3748503,7.9522958,1,1,14,0,5,0,3,3.47,-3.47,1.3691127,-1.3691127,0.13276577,0.21432517,0,0,0,8.458519,0,0,0,0,59.163895,236.65558,0,0,13.566921,0,0.95731592,0.9733879,0.042684089,0.042684089,0.026612097,0,304.27798,309.38638,13.566921,13.566921,8.458519,0,0.33333334,0.5,3.47,-3.47,0.16714698,0.16426513,0,0.9733879,0.9733879,1,0.026612097,0.026612097,0,309.38638,309.38638,317.84491,8.458519,8.458519,4,1,5,0.16714698,0.16426513,0.095238097,4.6181998,0,5.6876111,23.862217,0,0,0,0,0,0,391.48645,8.8115997,23.862217,0,0,0,0,0,5.6876111,391.48645,17.07,0.51002371,5.643856,2.1849604,8.5988407,317.84491,349.44562,13.566921,0,0,0,295.81946,8.458519,13.566921,490.63898,604,72,164,0.091237314,0,0.008367992,0,0.8,1,1,0,0,0,1,1.8996053,1,positive
598,ClC=1C=CC2=N\C(=N\C)\CN(O)C(=C2C=1)c1ccccc1,chlordiazepoxide,Source Chen,43.777103,0,0,1,1,3,0,6,0,35,1,4,21,15,57.467049,1.6419157,0,0,16,1,0,14,0,3,1,0,0,1.8239321,-2.3865352,-0.61698681,0.65731782,2.4214251,-2.4930503,-0.49493057,0.83048409,2.4362521,-2.1027966,-0.45839673,0.88212389,2.733947,19.024899,1,0.043478262,6,37,5,23,2,1,0.043478262,26,0,14.819627,12.248656,9.3259087,10.828063,10.185872,6.9270864,4.5022707,6.357738,0,0,0.77294004,9,0,-0.80973935,-0.42085287,0.072500922,2.5175779,-0.9371236,-0.26276454,0.18076725,2.5988877,-0.50353241,-0.20274973,0.2505509,2.8366342,15.879017,7.0507812,3.5045972,11.878569,5.1916466,2.5492311,2.9366348,4,1,1,0,2.434,-4.5580802,8.3159847,1,1,19,1,3,1,0,0,0,1.447051,-1.447051,0.16379048,0.21223354,42.763134,69.245285,11.190562,0,10.324173,0,0,38.973251,90.856468,0,0,5.6825762,5.6825762,11.166143,0.8850742,0.53294665,0.078812674,0.1149258,0.46705332,0.036113132,253.0287,152.36101,22.531296,32.855469,133.52316,10.324173,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,285.88416,0,0,0,285.88416,0,5,0,3,0,0,1,3.2643001,0,10.823314,25.604103,18.439579,3.185575,73.154427,0,143.90222,0,39.148643,8.6566801,0,39.309704,25.604103,9.8717566,2.7567475,141.14548,23.524246,72.04583,48.189999,0.48250595,5.523562,2.8882546,8.5374813,285.88416,387.81921,11.365152,0,0,0,225.88525,17.890114,28.330677,299.76099,828,37,110,0.29580641,0,0.47088614,0,0.1000000014901161,0,0,0,0,0,0,0.86669254,1,positive
599,Clc1cc2c(N=C(NC)C[N+]([O-])=C2c2ccccc2)cc1,chlordiazepoxide hydrochloride;chlordiazepoxide,Source Mulliner,43.777103,1,1,0,0,2,0,12,0,35,1,3,21,15,57.467049,1.6419157,0,0,16,1,0,14,0,3,1,0,0,1.8246598,-2.3903024,-0.67340487,0.65293753,2.4346764,-2.6290662,-0.53662556,0.78815705,2.4064543,-2.1135678,-0.45671758,0.87147403,2.6963017,19.322899,1,0.043478262,12,37,2,23,3,2,0.086956523,23,0,14.819627,12.262478,9.3259087,10.828063,10.185872,6.9888401,4.5022707,6.357738,0,0,0.77395421,9,0,-0.90963072,-0.40514901,0.073026925,2.5424478,-1.1616925,-0.3055383,0.16761805,2.5987828,-0.52351421,-0.19641316,0.24615103,2.8342614,15.879017,7.0507812,3.5045972,11.878569,5.1916466,2.5492311,2.9366348,4,1,1,0,3.5969999,-5.0657401,8.3634233,0,1,18,1,3,2,0,3.6259999,-3.6259999,1.8637269,-1.8637269,0.11909021,0.29768839,42.763134,43.031178,8.5307722,19.809576,19.891876,0,0,61.274521,66.346657,0,0,5.6825762,0,17.102415,0.84995794,0.52879351,0.080106787,0.15004206,0.47120649,0.069935262,241.75584,150.40617,22.78499,42.676868,134.02654,19.891876,0.44444445,0.80000001,3.6259999,-3.6259999,0.14616658,0.22586873,0.76854539,0.5523476,0.080106787,0.2314546,0.4476524,0.1513478,218.59946,157.10573,22.78499,65.83326,127.32699,43.048264,5,0,3,0.14616658,0.22586873,1,2.9507,18.01075,9.1312542,0,45.275715,6.37115,49.682716,3.5006065,141.14548,0,41.905392,8.5754099,4.0465865,16.78553,44.846889,9.8717566,2.7567475,141.14548,23.524246,72.04583,53.139999,0.48250595,5.523562,2.8882546,8.5374813,284.43271,387.31104,22.6481,0,0,5.6825762,225.88525,17.890114,28.330677,299.76099,828,37,110,0.2730138,0,0.25743183,0,0.1,0,0,0,0,0,0,0.63044566,1,positive
600,ClC(N)C,chlorethanamine,Source Mulliner,10.800758,1,1,0,0,1,0,0,0,10,1,2,4,2,15.709506,1.5709506,0,0,2,1,0,6,0,1,0,0,0,2.3237901,-2.4076951,-0.02081437,0.11953516,2.3666804,-2.6101515,0.123,0.37616083,2.3683956,-2.1479504,0.096270002,0.33788365,2.6256456,6.319242,0,0,0,9,0,3,4,0,0,9,0,3.5773504,3.288594,1.5773503,1.5773503,1.7320508,1.5653373,0.57735026,0.57735026,1,1,0.85166562,2,0,-0.81445456,-0.17950979,-0.040464841,1.6651856,-1.3631967,-0.037,0.12221217,1.7151206,-0.50368947,-0.063730001,0.13084798,1.9100401,4,1.3333334,0,5.9130168,2.3159628,0,3.4235816,1,2,1,0,0.46700001,-0.25512001,1.9043552,1,1,0,1,0,0,0,1.28,-1.28,0.45664898,-0.45664898,0.26176596,0.69045919,12.796158,9.7225533,17.238026,0,0,0,0,18.747677,0,29.581947,0,0,0,6.6511192,0.92979419,0.58034837,0.070205785,0.070205785,0.41965163,0,88.086365,54.980743,6.6511192,6.6511192,39.756737,0,0.5,1,1.28,-1.28,0.4375,0.7734375,0.37798369,0.38245755,0.38245755,0.62201631,0.61754245,0.23955876,35.809223,36.233067,36.233067,58.928261,58.504414,22.695192,1,1,0,0.4375,0.7734375,1,0.52990001,32.897186,0,4.2970004,0,0,0,0,0,0,72.474655,1.95024,0,0,0,4.2970004,32.897186,0,0,72.474655,26.02,0.95443398,2.5849626,1,3.5032582,94.73748,93.381714,0,0,0,0,58.990395,9.0107584,17.742489,79.529999,9,0,12,0.29007044,0,0.0012617608,0,0,0,0,0,0,0,0,0.29133222,0,negative
601,Clc1ccc(cc1)CN(CCN(C)C)c1ncccc1,chloropyramine,Source Mulliner,46.975861,0,0,1,2,2,0,12,0,40,0,2,20,16,57.683674,1.4420918,0,0,16,1,0,20,0,3,0,0,0,1.8431908,-2.6442893,-0.54304206,0.56804353,2.5430775,-2.7396636,-0.43911594,0.73078102,2.5254905,-2.3514457,-0.3661575,0.78750604,2.8321898,27.56414,6,0.2857143,12,41,0,21,7,6,0.2857143,29,0,14.372033,12.715656,10.240123,11.510225,9.6478672,7.0790653,3.9635956,5.4494896,0,0,0.70914388,10,0,-0.86105102,-0.36711985,0.017597429,2.5424519,-0.96784526,-0.26386139,0.14643554,2.6196485,-0.51516879,-0.18128532,0.16999185,2.8232982,16.371881,8.4444447,5.7315297,13.253436,6.7545676,4.544477,4.4760613,3,0,1,0,3.2509999,-2.7654901,8.4894609,0,1,12,1,2,6,0,3.6389999,-3.6389999,1.270125,-1.270125,0.086259149,0.2418061,112.02727,34.123089,11.190562,0,0,0,0,97.705536,66.346657,0,0,5.6825762,0,0,0.98262614,0.51894647,0.017373888,0.017373888,0.48105353,0,321.3931,169.73477,5.6825762,5.6825762,157.34091,0,0.5,1,3.6389999,-3.6389999,0.14097279,0.23028305,0.68530989,0.3768467,0.017373888,0.31469014,0.62315333,0.29731625,224.14819,123.25739,5.6825762,102.92749,203.8183,97.244919,5,0,2,0.14097279,0.23028305,1,3.5696001,3.1243138,19.909843,0,36.879158,3.185575,65.794373,3.5006065,140.71664,0,59.916142,8.5497999,0,19.909843,3.1243138,6.6861815,2.3279202,159.15622,36.879158,104.94302,19.370001,0.48464775,5.3923173,3.1556847,8.3592148,327.07568,408.67587,5.6825762,0,0,0,295.96664,11.190562,5.6825762,289.81,863,25,96,0.28855416,0,0.059052974,0,0,0,0,0,0,0,0,0.34760714,0,negative
602,Clc1ccc(cc1)CC(OCCN(C)C)(C)c1ccccc1,chlorphenoxamine,Source Mulliner,53.525032,0,0,2,3,2,0,12,0,46,0,2,22,20,63.334126,1.3768289,0,0,19,1,0,24,0,1,1,0,0,1.9346823,-2.6505466,-0.55125487,0.55670947,2.6053579,-2.7067583,-0.40244415,0.8000415,2.6933503,-2.3875537,-0.3736192,0.84594983,2.8582475,30.552967,7,0.30434781,12,47,0,23,8,7,0.30434781,35,0,16.001789,14.306828,12.317472,13.717332,10.493819,7.9595585,5.6891575,7.4999666,1,1,0.69195026,11,0,-0.85896081,-0.37345517,0.017656805,2.6882787,-0.9589296,-0.26386139,0.14761509,2.7927883,-0.51837003,-0.17915812,0.18886137,2.949213,18.340265,8.7408953,5.8641977,15.636209,7.3922076,4.9304037,5.2539139,2,0,1,0,4.869,-4.2898402,9.4560032,0,1,12,1,2,7,1,3.1849999,-3.1849999,1.3711699,-1.3711699,0.069696903,0.26798147,81.863403,61.870541,0,0,0,0,0,94.151939,115.36627,0,0,0,0,2.503756,0.99296218,0.59597594,0.0070378482,0.0070378482,0.40402403,0,353.25217,212.02197,2.503756,2.503756,143.73395,0,0.45454547,0.83333331,3.1849999,-3.1849999,0.13312402,0.2543171,0.78320879,0.41263381,0.0070378482,0.2167912,0.58736616,0.20975335,278.63116,146.79692,2.503756,77.124756,208.959,74.620995,6,0,2,0.13312402,0.2543171,0.27272728,4.6875701,0,3.1243138,10.999887,39.365837,6.37115,84.662781,3.5006065,158.78867,0,72.474655,9.3572998,10.999887,3.1243138,0,9.8717566,0,177.65706,39.365837,138.26903,12.47,0.4530769,5.523562,3.2367778,8.640914,355.75592,459.36829,2.503756,0,0,0,336.16907,0,2.503756,317.85999,1094,30,108,0.12651232,0,0.26676467,0,0.1,0,0,0,0,0,0,0.49327698,1,positive
603,Clc1ccc(cc1)CC(N)(C)C,chlorphentermine hydrochloride,Source Mulliner,30.215101,1,1,0,0,1,0,6,0,26,1,2,12,11,35.689182,1.3726609,0,0,10,1,0,14,0,1,0,0,0,2.2872596,-2.6619854,-0.36330786,0.40588865,2.5995722,-2.7856231,-0.15535757,0.60867655,2.5963893,-2.3952322,-0.12748082,0.63664776,2.8644726,15.064898,2,0.16666667,6,26,0,12,4,2,0.16666667,20,0,9.1902342,8.2277517,6.5165076,7.1902347,5.4721451,4.3840957,3.5284741,4.3947949,0,0,0.71412146,7,0,-0.83851731,-0.32570753,-0.0020454014,2.3757415,-1.3633653,-0.19910552,0.12770256,2.4560251,-0.52100337,-0.06924054,0.12280161,2.6394095,10.083333,3.8062284,4,9.2413359,3.4584944,3.6100423,2.6634259,1,2,1,0,2.711,-2.49998,5.3062229,0,1,6,1,1,2,0,1.911,-1.911,0.75837004,-0.75837004,0.15654351,0.42829126,38.642834,17.061544,17.238026,0,0,0,0,72.915016,54.091755,0,0,0,0,6.6511192,0.96780682,0.64693952,0.032193176,0.032193176,0.35306051,0,199.94917,133.65788,6.6511192,6.6511192,72.942406,0,0.42857143,0.75,1.911,-1.911,0.18838304,0.51805335,0.88437021,0.4233354,0.032193176,0.11562978,0.57666457,0.083436601,182.71115,87.46122,6.6511192,23.889145,119.13908,17.238026,4,0,1,0.18838304,0.51805335,1,2.6197701,32.897186,0,0,0,3.185575,18.868406,3.5006065,70.572739,0,105.80067,5.3422399,0,0,0,6.6861815,32.897186,89.441139,0,105.80067,26.02,0.65002245,4.5849624,2.6277254,6.8339248,206.6003,257.21393,0,0,0,0,174.1696,0,17.742489,183.68199,207,12,58,0.11361729,0,0.011197589,0,0,0,0,0,0,0,0,0.12481488,0,negative
604,O[C@H]1C[C@H]2[C@H]([C@@H]3CC[C@H]([C@@H](CCC(O)=O)C)[C@@]13C)[C@H](O)C[C@@H]1C[C@H](O)CC[C@@]12C,cholic acid,Source Mulliner,72.921722,0,0,4,6,5,0,0,0,69,5,10,29,23,86.962326,1.2603235,0,0,24,0,0,40,0,0,5,0,0,1.5989761,-2.9928343,-0.50672537,0.56687444,3.0021381,-2.9627235,-0.49048248,0.49002609,3.0495889,-2.7473898,-0.39106485,0.6581654,3.2483742,44.686279,4,0.125,0,72,1,32,5,4,0.125,71,0,21.137465,18.257215,16.060114,16.137465,13.585095,11.845977,10.643649,10.698344,11,0,0.7045927,14,0,-0.80642098,-0.37055552,0.074964799,3.5212569,-0.88913149,-0.32853585,0.008764796,3.5776217,-0.54293096,-0.22578317,0.15591303,3.735466,22.203125,7.8477507,3.4565377,21.5051,7.5921001,3.341047,5.6299615,5,4,1,0,3.8989999,-4.2922902,11.07036,0,1,20,1,4,4,0,3.26,-3.26,2.4185815,-2.4185815,0.10733423,0.16198613,149.45905,27.510944,0,0,41.296692,14.708499,0,69.610504,56.243034,0,0,0,13.566921,31.070162,0.75055563,0.42256522,0.11063411,0.24944437,0.57743478,0.13881025,302.82355,170.49062,44.637081,100.64227,232.97519,56.005188,0.5,1,3.26,-3.26,0.20214725,0.20858896,0.71408468,0.11063411,0.11063411,0.28591532,0.88936591,0.17528121,288.10873,44.637081,44.637081,115.35706,358.82874,70.719978,7,0,4,0.20214725,0.20858896,1,3.4487,76.155678,7.7454643,43.268166,25.385227,26.464777,0,0,0,169.81564,99.978043,11.00372,23.862217,76.155678,51.850002,19.405949,0,169.81564,7.7454643,99.978043,97.989998,0.38828552,6,3.4170749,9.4327879,403.46582,579.8797,0,0,0,0,269.1286,14.708499,67.834602,408.57898,2045,60,166,0.087739907,0,0.57851982,1,0.3,0,1,0,1,0,1,2.9662597,1,positive
605,Clc1ccc(cc1)C(=O)c1ccc(OC(C(O)=O)(C)C)cc1,choline fenofibrate;fenofibric acid,Source Mulliner,45.309895,0,0,3,4,4,0,12,0,37,2,6,22,16,56.659546,1.5313392,0,0,17,1,0,15,0,0,4,0,0,1.7751105,-2.5060565,-0.64157093,0.70199347,2.5749621,-2.6023884,-0.53807992,0.80591482,2.5245185,-2.2909009,-0.49986199,0.85431087,2.7830837,20.650105,5,0.2173913,12,38,2,23,4,5,0.2173913,24,0,16.328062,12.924654,10.118802,11.620955,10.292531,6.9997845,5.3927345,7.2213283,0,0,0.79000336,13,0,-0.76349211,-0.38323474,0.081907488,2.4331555,-0.9432472,-0.26386139,0.16445385,2.5237896,-0.51270914,-0.21605732,0.19305076,2.7074885,18.340265,7.7134986,4.9967127,14.285043,5.9312124,3.8064508,3.8512557,4,1,1,0,4.3429999,-4.8926201,8.5066261,0,1,12,1,2,5,0,3.529,-3.53,1.6858501,-1.6858501,0.1730794,0.19521385,34.52914,42.581608,0,8.458519,10.324173,14.708499,0,135.53459,29.581947,0,0,0,27.133842,10.271297,0.80059695,0.64677864,0.11945806,0.19940308,0.35322133,0.079945013,250.68581,202.52167,37.40514,62.437809,110.60194,25.032671,0.46153846,0.85714287,3.529,-3.53,0.18673845,0.18413597,0.77358359,0.52703249,0.11945806,0.22641642,0.47296751,0.10695837,242.22728,165.02632,37.40514,70.896332,148.09729,33.491192,7,1,2,0.18673845,0.18413597,1,3.813,10.999887,13.433075,23.862217,25.385227,30.233366,0,3.5006065,141.14548,0,111.04411,8.36693,47.724434,10.999887,25.385227,15.115185,0,141.14548,13.433075,105.80067,63.599998,0.4530769,5.523562,3.4670858,8.584425,313.12363,403.48691,16.070677,0,0,0,232.26215,23.167019,43.204517,318.75598,1182,33,112,0.35930878,0,0.039078243,0,0.1,0,0,0,0,0,0,0.49838701,1,positive
606,S(CC(N)C(O)=O)CCCC\C=C(\NC(=O)C1CC1(C)C)/C(O)=O,cilastatin,Source Mulliner,54.606617,0,0,3,5,6,0,0,0,50,6,12,24,14,82.371735,1.6474347,0,0,16,0,0,26,0,2,5,0,1,2.1192167,-2.6124723,-0.50502431,0.39748767,2.8721836,-2.7458878,-0.48875999,0.37065339,2.9286845,-2.3422899,-0.29549161,0.54036415,3.1137176,33.577381,11,0.45833334,0,50,4,24,10,12,0.5,46,0,18.328062,14.895959,10.474691,10.913849,11.147572,9.1079693,5.4829988,5.8669734,2,2,0.78114808,15,0,-0.80958396,-0.4215641,0.042542201,2.5837173,-1.3634655,-0.36328873,0.10919201,2.6243615,-0.52469128,-0.23369859,0.20521696,2.8283617,22.041666,10.222222,7.4243975,19.771286,9.1238794,6.6030436,7.5162845,7,5,1,0,-1.24573,-2.63416,9.3045197,0,1,4,1,1,11,1,5.777,-5.777,2.6112475,-2.6112475,0.11771573,0.12640582,91.719711,8.5307722,27.083538,8.6190128,33.597878,14.708499,14.708499,45.482628,49.750259,0,19.760618,0,40.700764,22.323092,0.6656667,0.47221303,0.16717856,0.3343333,0.52778697,0.16715474,250.94653,178.01736,63.023853,126.03873,198.96791,63.014874,0.46666667,0.875,5.777,-5.777,0.12220876,0.17136922,0.44716141,0.27518499,0.25210369,0.55283856,0.72481501,0.30073491,168.57327,103.74069,95.039375,208.412,273.24457,113.37263,8,1,1,0.12220876,0.17136922,0.58333331,1.4326,50.90794,20.749712,75.568619,85.237579,4.4107962,2.7567475,0,17.643185,75.473625,98.871574,9.2537699,71.586647,0,73.192001,6.7387161,32.897186,93.116806,55.216843,98.871574,129.72,0.41381684,5.5849624,3.7745886,8.8287344,376.98526,458.88739,13.566921,0,0,5.6825762,208.79674,42.366531,91.259666,358.45898,1747,28,114,0.082128085,0,0.063963011,0,0,0,0,0,0,0,0,0.1460911,0,negative
607,O(C(=O)C=1C(\C(=C(/OCCOC)\O)\C(=NC=1C)C)c1cc([N+](=O)[O-])ccc1)C\C=C\c1ccccc1,cilnidipine,Source Mulliner,74.004204,0,0,3,4,5,0,12,0,64,1,6,36,25,99.360619,1.5525097,0,0,27,0,0,28,0,2,7,0,0,1.7173619,-2.4812768,-0.57542521,0.64519495,2.5221057,-2.5323462,-0.47800618,0.73196173,2.5829513,-2.2275076,-0.44152918,0.78754264,2.7995856,39.891796,10,0.2631579,12,66,6,38,5,11,0.28947368,48,0,26.078775,20.340654,16.549524,18.672998,17.328606,11.274554,8.1283331,10.845772,1,1,0.75342411,17,0,-0.81089294,-0.41832948,0.073695183,2.7782204,-0.88331908,-0.26386139,0.1522215,2.8477352,-0.51415926,-0.19856623,0.17745043,3.0433125,30.540167,15.555555,8.757576,22.798824,11.508938,6.4387765,7.2886181,9,1,1,1,4.6307402,-6.34618,13.468216,1,1,20,0,3,10,3,6.3119998,-6.3130002,2.9998457,-2.9998457,0.097576387,0.1269045,94.972809,136.39818,0,14.708499,10.324173,21.408051,0,41.912434,110.29414,0,0,0,53.180546,15.278809,0.79900485,0.4426797,0.13733687,0.20099513,0.5573203,0.063658267,398.28604,220.66592,68.459351,100.19157,277.81171,31.732224,0.47058824,0.8888889,6.3119998,-6.3130002,0.14369455,0.098368444,0.6262098,0.42105985,0.16192153,0.3737902,0.57894015,0.21186867,312.15158,209.88892,80.714256,186.32605,288.58871,105.61179,9,1,3,0.14369455,0.098368444,1,5.1160998,0,17.587828,56.861881,139.09901,6.37115,68.598579,4.4107962,176.43184,17.643185,69.408775,13.55642,63.947495,16.78553,76.320236,27.211124,2.7567475,176.43184,90.924171,102.0359,123.17,0.32203031,6.2479277,3.7816811,10.072918,498.47763,653.71942,24.25701,0,0,0,363.01404,72.551353,37.823929,492.52798,4144,57,178,0.061378665,0,0.88801479,1,1,1,4,1,4,1,4,6.9493933,1,positive
608,s1cc(nc1\C=C\c1cc(NC(=O)CC(CC)(CC)C(O)=O)ccc1)C1CCC1,cinalukast,Source Mulliner,66.656204,0,0,3,4,4,0,11,0,57,3,7,29,22,87.071983,1.5275786,0,0,23,0,0,28,0,2,3,0,1,1.3857286,-2.7733467,-0.58990782,0.60133362,2.7322202,-2.6533217,-0.51621616,0.65084523,2.8871801,-2.521647,-0.42116022,0.77393967,2.9877515,36.785797,9,0.29032257,11,59,3,31,6,10,0.32258064,45,0,20.85516,17.797112,14.361443,15.73384,13.952658,11.102873,8.2043247,9.6793652,0,0,0.73203397,16,0,-0.85011977,-0.41930118,0.069200583,2.6787865,-0.99778187,-0.27971506,0.13616075,2.7682278,-0.58253044,-0.21367933,0.22017093,2.9386854,23.658689,11.039481,6.2571902,19.27548,8.9245739,5.0295448,5.9319119,5,2,1,1,4.7020001,-4.8594699,11.862637,0,1,16,1,3,9,1,3.9749999,-3.9749999,2.2058022,-2.2058022,0.12070923,0.14998682,111.81836,29.857702,0,28.379631,23.273705,14.708499,0,73.778503,97.192345,0,0,0,32.816418,7.9044313,0.81249106,0.50435257,0.097016864,0.18750894,0.49564743,0.090492077,341.02655,211.6917,40.720848,78.703049,208.0379,37.982204,0.5,1,3.9749999,-3.9749999,0.16578616,0.16352202,0.77128685,0.35318419,0.097016864,0.22871315,0.64681584,0.13169628,323.73193,148.24185,40.720848,95.997681,271.48773,55.276829,8,0,3,0.16578616,0.16352202,0.79310346,5.8006001,0,47.800529,47.724434,25.385227,6.8718963,0,4.4107962,86.388748,148.4968,100.68646,11.79735,47.724434,16.78553,25.385227,11.282692,20.767498,199.59918,48.290615,97.929718,79.290001,0.3796615,5.9541965,3.8396888,9.3898973,419.72958,563.5722,19.249496,0,0,5.6825762,312.55582,27.65803,52.065914,412.55399,2669,42,148,0.041887697,0,0.40530083,0,0.5,1,1,0,2,1,2,3.9471886,0,negative
609,O(CC)c1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CCN(CC1)CC1CCC=CC1,cinitapride,Source Mulliner,64.571793,0,0,2,3,3,0,6,0,59,2,5,29,21,91.630554,1.5530603,0,0,21,0,0,30,0,4,4,0,0,1.4722625,-2.8230219,-0.50143015,0.5426985,2.7469709,-2.8790925,-0.43096974,0.6189009,2.7775977,-2.5514081,-0.37619519,0.65809757,3.0129387,38.906212,7,0.22580644,6,61,3,31,3,8,0.25806451,52,0,20.802753,16.932833,13.328063,14.23384,13.973565,10.364591,7.3028789,8.381341,1,1,0.73687696,15,0,-0.85908657,-0.39790255,0.059866268,2.8639283,-1.334348,-0.29994178,0.14066255,2.8944921,-0.52756822,-0.19694977,0.17211623,3.1025543,23.658689,11.571428,6.7383409,18.949461,9.1902103,5.3184586,6.005156,8,3,1,0,2.562,-3.8800299,10.992133,1,1,18,1,3,10,0,5.2880001,-5.289,2.4738812,-2.4738812,0.11696444,0.14112361,140.28555,66.203636,17.238026,8.6190128,0,19.649082,0,74.509148,24.509808,0,0,0,54.14909,2.6406472,0.8125599,0.38206759,0.13925742,0.18744008,0.61793244,0.048182659,331.3652,155.80869,56.789734,76.43882,251.99532,19.649082,0.46666667,0.875,5.2880001,-5.289,0.17152043,0.1701645,0.55417711,0.25946128,0.19935936,0.44582292,0.74053872,0.24646357,225.99564,105.80935,81.299545,181.80838,301.99466,100.50883,8,1,3,0.17152043,0.1701645,0.51724136,3.1262,61.907825,15.468714,3.9819686,127.18,31.458588,0,0,70.572739,94.342026,44.082939,11.2087,30.947832,14.124202,73.356552,12.410972,5.513495,197.81195,81.503777,33.326015,113.41,0.3796615,5.9541965,3.7468059,9.3996344,407.80402,546.21735,16.070677,0,0,23.425066,291.64417,46.880581,39.495743,402.495,2534,44,146,0.037646726,0,0.35832262,0,0.4,0,1,0,1,0,0,2.7959692,0,negative
610,O(C)c1cc2c(n(C(=O)\C=C\c3ccccc3)c(C)c2CC(O)=O)cc1,cinmetacin,Source Mulliner,53.937065,0,0,3,4,4,0,15,0,45,2,6,26,19,66.184097,1.4707578,0,0,21,0,0,19,0,1,4,0,0,1.6489612,-2.2987807,-0.58712119,0.59182185,2.407001,-2.3317993,-0.51748246,0.68305069,2.4766936,-2.04338,-0.40208501,0.75352395,2.7004492,26.582933,6,0.21428572,16,47,3,28,2,6,0.21428572,28,0,18.681435,14.599782,12.48061,14.396976,12.507239,8.1815557,6.2665076,8.659833,0,0,0.73177338,13,0,-0.80900496,-0.42217666,0.066065744,2.6048522,-0.89773315,-0.30861965,0.14163463,2.7111769,-0.48364159,-0.20543312,0.1951071,2.9096828,20.727041,9.4674559,4.8994083,14.487131,6.5142627,3.3334129,3.62973,5,1,1,0,4.4250002,-4.6244602,10.026758,0,1,17,1,3,6,0,4.3299999,-4.3319998,1.9786049,-1.9786049,0.1334375,0.17582695,67.487579,79.309402,0,0,10.324173,27.65803,0,72.184372,61.274521,0,0,0,27.133842,10.271297,0.78802538,0.48043662,0.10517602,0.21197464,0.51956338,0.10679861,280.25589,170.86403,37.40514,75.387344,184.77919,37.982204,0.46153846,0.85714287,4.3299999,-4.3319998,0.15219399,0.15004617,0.67443252,0.49364591,0.12401386,0.32556748,0.50635409,0.20155361,239.85736,175.56181,44.104691,115.78587,180.08139,71.681175,7,0,3,0.15219399,0.15004617,1,3.9389901,10.999887,14.90334,23.862217,25.385227,32.990112,54.252274,0,163.50577,17.643185,38.569443,10.06693,47.724434,12.898981,25.385227,14.371325,4.7171016,177.65706,30.647432,68.709885,68.529999,0.41210872,5.8073549,3.4361236,9.1164846,355.64322,477.45108,16.070677,0,0,0,267.44357,27.65803,43.204517,349.38599,1691,41,134,0.10957545,0,0.39060166,0,0.3,0,0,0,0,0,0,0.8001771,1,positive
611,S1(=O)(=O)N(C)C(C(=O)Nc2ncccc2)=C(OC(=O)\C=C\c2ccccc2)c2c1cccc2,cinnoxicam,Source Mulliner,65.119064,0,0,3,5,5,0,18,0,52,1,6,33,21,89.308617,1.7174734,0,0,24,0,0,19,0,3,5,0,1,1.4718386,-2.4911635,-0.56580472,0.61304921,2.5240407,-2.5815904,-0.52152812,0.69343311,2.4913354,-2.1669526,-0.40977067,0.76568037,2.8628309,35.038933,5,0.1388889,18,55,4,36,2,7,0.19444445,33,0,23.424074,18.320667,13.660254,16.225405,15.875048,11.31661,6.6873927,9.6910715,0,0,0.79444283,15,0,-0.78785366,-0.40281808,0.068207122,2.6524453,-0.9978196,-0.40405482,0.14122607,2.6822636,-0.48330167,-0.20376614,0.19305076,2.9455338,26.074074,11.823145,6.2283735,18.798298,8.4302444,4.4053321,4.8022499,8,1,1,0,3.503,-5.69767,12.496148,0,1,24,1,4,5,1,6.6409998,-6.6420002,2.6166773,-2.6166773,0.11163669,0.11756507,64.157494,70.680344,21.857622,8.6190128,0,31.842632,0,74.466843,98.03923,0,0,37.6991,29.637598,0.13689101,0.77280289,0.54898077,0.1543535,0.22719714,0.45101926,0.072843634,337.82056,239.97966,67.473587,99.316223,197.1571,31.842632,0.46666667,0.875,6.6409998,-6.6420002,0.21788888,0.10313158,0.64545411,0.55640906,0.1543535,0.35454589,0.44359097,0.20019239,282.15173,243.22684,67.473587,154.98505,193.90991,87.511452,8,0,4,0.21788888,0.10313158,1,3.2795999,0,97.490776,65.365067,0,6.37115,37.20467,0,251.81918,17.643185,2.3279202,12.27455,106.89601,18.30409,1.5507339,9.1278973,25.582098,246.57576,30.647432,39.53793,105.67,0.3512581,6.1699252,3.6122308,9.8242407,437.13675,580.90771,64.832939,0,0,5.6825762,299.27765,51.457958,70.515518,461.49799,3142,56,174,0.087578759,0,0.46976477,0,0.7,1,3,1,3,1,3,5.2573433,1,positive
612,Clc1cc2c(N(CCC#N)C(=O)C(O)N=C2c2ccccc2F)cc1,cinolazepam,Source Mulliner,47.989307,0,0,2,3,4,0,12,0,38,1,5,25,16,69.501991,1.8289998,0,0,18,1,1,13,0,3,2,0,0,1.8774751,-2.4775801,-0.62230867,0.64478511,2.514173,-2.6056271,-0.48275936,0.74727726,2.472919,-2.2019441,-0.43308443,0.84299105,2.7945907,20.752691,3,0.11111111,12,40,2,27,3,4,0.14814815,25,1,17.974327,13.741977,10.033015,11.68987,12.024076,7.8947186,5.2076125,7.1161566,1,1,0.82497197,11,0,-0.81728613,-0.43215367,0.084664389,2.6127415,-1.0013676,-0.34480116,0.17311431,2.6671686,-0.49872562,-0.19787444,0.26398814,2.9103715,19.753086,8.792244,4.2958579,14.438401,6.3359962,3.0628467,3.659266,5,1,1,0,2.3399999,-4.7641501,9.3595457,0,1,18,1,3,4,0,4.3969998,-4.3969998,1.9705557,-1.9705557,0.14167218,0.18445353,30.659922,85.05378,9.0208454,0,19.720114,12.949531,0,61.274521,54.091755,0,17.742489,17.591211,13.566921,7.7675405,0.78267479,0.52220482,0.11815759,0.2173252,0.47779518,0.099167615,257.84332,172.03444,38.925674,71.595314,157.40419,32.669643,0.45454547,0.83333331,4.3969998,-4.3969998,0.13350011,0.15828975,0.64296675,0.52220482,0.13586606,0.35703328,0.47779518,0.22116722,211.81808,172.03444,44.759525,117.62055,157.40419,72.861023,6,0,3,0.13350011,0.15828975,1,2.895184,28.509541,8.0155315,39.023056,66.100677,6.37115,16.78553,3.5006065,123.50229,18.868406,56.865505,9.2080803,23.862217,88.190224,12.245332,32.513325,2.7567475,142.3707,26.455109,39.148643,76.690002,0.42433795,5.7548876,3.0890906,9.0463438,329.43863,433.67773,36.991985,0,0,0,212.91527,52.898121,50.558907,357.772,1331,46,130,0.10520522,0,0.6868239,1,0.2,0,0,0,0,0,1,0.99202913,0,negative
613,Clc1c(cccc1Cl)[C@H]1\C(=C(\OCOC(=O)CCC)/O)\C(=NC(C)=C1C(OC)=O)C,clevidipine butyrate;clevidipine,Source Mulliner,62.568237,0,0,3,4,5,0,6,0,53,1,6,30,18,89.789421,1.69414,0,0,21,2,0,23,0,1,6,0,0,2.2427838,-2.4943268,-0.51873267,0.52622503,2.5193448,-2.4478414,-0.34964806,0.641478,2.5988255,-2.2670965,-0.21734929,0.73302466,2.7982502,34.967762,7,0.22580644,6,54,5,31,4,9,0.29032257,43,0,22.421921,18.634176,13.430721,14.593493,14.221652,9.981636,6.1707025,7.5865521,1,0,0.82392991,13,0,-0.77160138,-0.41791311,-0.020599654,2.6945109,-0.84994394,-0.27731538,0.11729874,2.781579,-0.52313459,-0.16097137,0.20660694,2.9701228,26.253902,12.296376,6.5152354,22.943775,10.69381,5.6466041,8.178545,7,1,1,1,4.6589999,-5.4461899,11.539994,0,1,13,0,2,7,2,4.6999998,-4.7010002,2.5117953,-2.5117953,0.11632037,0.13541068,109.02202,45.37112,0,35.909771,10.324173,29.416998,0,60.66011,102.42138,0,0,0,37.823929,10.271297,0.80092418,0.47861913,0.10900489,0.19907583,0.52138084,0.090070941,353.3844,211.17671,48.095226,87.836395,230.04408,39.741173,0.46153846,0.85714287,4.6999998,-4.7010002,0.15021276,0.13209955,0.68103302,0.34143779,0.10900489,0.31896701,0.65856224,0.20996211,300.48593,150.64944,48.095226,140.73488,290.57135,92.639656,7,1,2,0.15021276,0.13209955,1,5.0854998,0,18.247675,80.724098,48.369339,3.185575,68.598579,11.412009,52.929554,37.736813,178.27533,11.36348,80.724098,16.78553,25.385227,31.026762,0,90.666367,41.231789,213.65919,94.419998,0.36176345,5.9541965,3.4653907,9.5539312,441.22079,553.83594,35.320175,0,0,0,286.66336,84.141014,48.887096,456.32199,2375,51,148,0.08254987,0,0.27074248,0,0.4,0,3,1,4,1,2,5.7532926,1,positive
614,Cl[C@H]([C@@H](NC(=O)[C@H]1N(C[C@@H](C1)CCC)C)C1O[C@H](SC)[C@H](OP(O)(O)=O)[C@@H](O)[C@H]1O)C,clindamycin phosphate,Source Mulliner,71.676964,0,0,3,5,9,0,0,0,65,6,15,31,19,117.42152,1.8064849,0,0,18,1,0,34,0,2,8,1,1,2.1313767,-2.7557096,-0.49851975,0.5560813,2.8205261,-2.9468,-0.49890444,0.42103246,2.7929122,-2.533102,-0.36358029,0.65274942,3.0509951,55.737038,9,0.28125,0,66,1,32,5,10,0.3125,65,0,23.507708,20.59392,12.52458,12.60193,14.389266,13.57602,5.7061253,5.7507834,9,1,0.85530794,15,0,-0.84969932,-0.38686311,0.064296693,3.0114825,-1.294101,-0.38794321,0.0076580509,2.9608245,-0.53404921,-0.21754092,0.15987541,3.237992,27.246094,11.421457,6.9916768,30.117611,12.667669,7.7735581,12.307095,10,5,1,1,0.15899999,-2.8821299,12.071157,1,1,11,0,2,12,3,7.5739999,-7.573,3.5289969,-3.5289969,0.11659241,0.10978889,107.03082,37.11578,26.500706,29.267359,33.597878,0,18.713068,80.112732,27.44899,65.071701,0,0,38.092403,18.175728,0.77432352,0.47576103,0.11695065,0.22567646,0.52423894,0.10872582,372.5481,228.90155,56.268131,108.57908,252.2256,52.310944,0.46666667,0.875,7.5739999,-7.573,0.19989437,0.10695893,0.38928479,0.25219908,0.25219908,0.61071521,0.74780089,0.3585161,187.29549,121.33984,121.33984,293.83167,359.78732,172.49184,8,1,2,0.19989437,0.10695893,0.38709676,-0.56370002,133.8289,8.3830976,85.181908,18.439579,4.4107962,64.588364,0,0,56.605217,154.71506,11.70999,64.217499,96.508705,22.421547,43.39817,0,56.605217,23.698362,219.30342,148.78999,0.35309514,6,3.6146007,9.6318521,481.12717,590.39435,20.736649,0,0,5.6825762,305.56448,31.6626,100.74048,504.96899,2709,50,158,0.23527162,0,0.46488824,0,0.6,1,0,0,0,0,1,1.3001598,1,positive
615,O(C(CC)(C(O)=O)C)c1ccc(cc1)C1(CCCCC1)c1ccc(OC(CC)(C(O)=O)C)cc1,clinofibrate,Source Mulliner,78.09655,0,0,4,5,6,0,12,0,70,4,10,34,26,92.816795,1.3259543,0,0,28,0,0,36,0,0,6,0,0,1.6101905,-2.789428,-0.58013153,0.58100712,2.7418444,-2.6669092,-0.53807992,0.6356554,2.8725238,-2.5297987,-0.37711582,0.7435689,3.0060978,45.103451,10,0.27777779,12,72,2,36,5,10,0.27777779,58,0,24.984917,20.59597,18.06855,19.570704,16.082119,12.14312,10.471162,12.249114,2,2,0.70833266,16,0,-0.79158902,-0.3816036,-0.00071985374,2.9744754,-0.94361681,-0.26689139,0.10309724,3.0932865,-0.52715784,-0.21605732,0.19305076,3.2318447,28.569445,12.029903,6.4783673,23.366669,9.775979,5.2407908,6.7185903,6,2,1,1,8.0500002,-7.7801399,13.17371,0,1,18,0,3,12,3,4.651,-4.6539998,2.7048631,-2.7048631,0.10797317,0.1216676,110.90004,51.040127,0,0,20.648346,29.416998,0,125.7373,112.61891,0,0,0,27.133842,20.542593,0.8037464,0.57431877,0.095728479,0.1962536,0.42568126,0.10052512,400.29639,286.03265,47.676434,97.741776,212.00551,50.065342,0.5,1,4.651,-4.6539998,0.14168996,0.1396648,0.8037464,0.30144829,0.095728479,0.1962536,0.69855171,0.10052512,400.29639,150.13275,47.676434,97.741776,347.9054,50.065342,8,0,3,0.14168996,0.1396648,1,6.2010002,21.999775,15.490929,47.724434,50.770454,6.37115,0,0,141.14548,132.07884,143.79091,13.06686,47.724434,21.999775,50.770454,16.858006,0,273.2243,15.490929,133.30406,93.059998,0.33644459,6.1699252,3.8111615,9.8705034,498.03815,661.53943,5.0075121,0,0,0,376.09534,29.416998,59.275196,468.59,3729,61,178,0.25837451,0,0.048162486,0,1,1,4,1,4,1,3,6.3065372,1,positive
616,Clc1ccc(cc1)-c1ccc(cc1)COC(C(O)=O)(C)C,clobuzarit,Source Mulliner,45.84148,0,0,2,3,3,0,12,0,38,2,5,21,17,55.692623,1.4655952,0,0,17,1,0,17,0,0,3,0,0,1.692838,-2.5410228,-0.6233145,0.65654343,2.588486,-2.5898297,-0.49704111,0.79736143,2.5712643,-2.3188131,-0.41759461,0.85431087,2.8002932,21.878519,5,0.22727273,12,39,1,22,5,5,0.22727273,26,0,15.457819,12.723513,10.325909,11.750712,9.8818474,6.9837646,5.4962878,7.2962432,0,0,0.75756121,13,0,-0.78392118,-0.38690874,0.05941426,2.4663644,-0.92089045,-0.26386139,0.16351014,2.5985942,-0.51600456,-0.21605732,0.19305076,2.7440078,17.355371,7.5130072,5,14.000806,5.9912233,3.9519594,3.9943788,3,1,1,0,4.9219999,-5.3120098,8.4303827,0,1,12,1,2,5,1,3.3010001,-3.3010001,1.5548208,-1.5548208,0.18733616,0.23111069,30.112062,57.605152,0,0,10.324173,14.708499,0,68.630783,103.11137,0,0,0,13.566921,10.271297,0.84149826,0.63432103,0.077313907,0.15850176,0.36567897,0.081187852,259.45938,195.58037,23.838217,48.870888,112.74989,25.032671,0.46153846,0.85714287,3.3010001,-3.3010001,0.19963647,0.19691002,0.79300708,0.49838746,0.077313907,0.20699292,0.50161254,0.12967902,244.50807,153.66794,23.838217,63.822182,154.66232,39.983967,7,0,2,0.19963647,0.19691002,1,4.6532001,0,7.7454643,34.862103,25.385227,3.185575,0,3.5006065,147.51663,0,126.72693,8.3596802,34.862103,0,25.385227,6.6861815,6.37115,162.07173,7.7454643,105.80067,46.529999,0.46827638,5.4594316,3.4755976,8.4376488,308.33026,402.30807,2.503756,0,0,0,248.07065,14.708499,29.637598,304.77298,1078,30,106,0.37114513,0,0.063710503,0,0.1,0,0,0,0,0,0,0.5348556,1,positive
617,Clc1ccc(N2c3cc(\N=C(\C)/C)c(Nc4ccc(Cl)cc4)cc3Nc3c2cccc3)cc1,clofazimine,Source Mulliner,70.949448,0,0,2,3,1,0,24,0,55,2,3,33,28,81.485329,1.4815514,0,0,27,2,0,22,0,4,0,0,0,1.3451988,-2.4428136,-0.64235842,0.70349526,2.3712087,-2.3011613,-0.53807992,0.81890851,2.5981042,-2.0674667,-0.49986199,0.86068517,2.7496021,29.510553,4,0.10810811,24,59,1,37,4,4,0.10810811,34,0,22.949018,19.745117,15.582904,18.250347,15.974367,11.376713,8.1247854,11.370176,0,0,0.75742221,15,0,-0.79939371,-0.38119131,0.07063935,2.7435453,-0.9046914,-0.26386139,0.1877955,2.9615598,-0.46701944,-0.21605732,0.28165323,3.0830441,24.68371,10.947668,5.7131519,18.395153,8.0783615,4.1855145,4.5031118,4,2,1,1,7.2189999,-8.4940901,13.479117,0,1,29,0,5,4,3,4.5830002,-4.5830002,1.7743595,-1.7743595,0.075335473,0.14471956,88.228218,66.414955,17.238026,0,0,0,0,184.5542,83.673698,0,0,0,5.956358,0,0.98664689,0.61467272,0.013353103,0.013353103,0.38532731,0,440.1091,274.18427,5.956358,5.956358,171.8812,0,0.46666667,0.875,4.5830002,-4.5830002,0.087279074,0.13724634,0.9329831,0.53061473,0.013353103,0.067016922,0.46938527,0.05366382,416.17154,236.6889,5.956358,29.893936,209.37656,23.937576,8,1,5,0.087279074,0.13724634,1,9.3760996,3.1243138,38.778248,0,0,0,16.78553,7.0012131,247.00458,0,167.0033,14.25954,0,16.78553,3.1243138,7.0012131,58.075481,247.00458,2.7567475,144.94931,39.66,0.35823497,6.2094536,3.5537322,9.8303518,446.06546,625.02393,5.6825762,0,0,11.365152,401.93561,6.6995511,17.047728,473.40698,3032,56,180,0.69822294,1,0.68296689,1,0.8,1,2,1,3,1,5,6.18119,1,positive
618,Cl\C(=C(/c1ccc(OCCN(CC)CC)cc1)\c1ccccc1)\c1ccccc1,clomiphene,Source Mulliner_Chen,68.512207,0,0,2,3,2,0,18,0,57,0,2,29,27,75.657364,1.3273221,0,0,26,1,0,28,0,1,1,0,0,1.5201284,-2.6700215,-0.64419037,0.6981613,2.5687163,-2.7502944,-0.53730035,0.80591482,2.5231349,-2.3933415,-0.46700093,0.85431087,2.8353016,34.925797,9,0.29032257,18,59,1,31,6,9,0.29032257,40,0,20.47648,17.900686,15.911331,18.192024,14.223877,10.565377,8.5569477,11.513534,0,0,0.68475252,15,0,-0.85596716,-0.38867798,0.067133687,2.6214185,-0.96165729,-0.26386139,0.16445385,2.7547543,-0.52180988,-0.19729999,0.19305076,2.9179237,23.658689,12.7575,7,18.682489,9.9838428,5.4418135,6.4318295,2,0,1,1,7.467,-6.8431702,12.415136,0,1,19,1,3,9,1,0,0,1.6242863,-1.6242863,0.046953145,0.21143572,66.585495,96.175735,0,0,0,0,0,57.520077,214.13615,0,0,0,0,2.503756,0.99426955,0.62748152,0.005730452,0.005730452,0.37251848,0,434.41745,274.15997,2.503756,2.503756,162.76123,0,0.46666667,0.875,0,0,0,0,1,0,0,0,1,0,436.9212,0,0,0,436.9212,0,8,0,3,0,0,1,6.37989,10.999887,3.1243138,0,79.430565,9.5567245,0,0,250.50519,0,111.04411,12.3316,0,14.124202,3.185575,14.800153,3.5006065,247.00458,76.244995,105.80067,12.47,0.3796615,5.9541965,3.7034278,9.4106607,436.9212,592.86963,2.503756,0,0,0,414.48718,0,2.503756,405.96899,2488,43,142,0.30515262,0,0.25006509,0,0.8999999761581421,1,0,0,0,0,1,1.4552177,1,positive
619,Clc1c2c(C(=O)C=3C(CC4C(O)(C(O)=C(C(=O)NCO)C(=O)C4N(C)C)C=3O)C2(O)C)c(O)cc1,clomocycline,Source Mulliner,68.747826,0,0,3,4,10,0,6,0,60,9,19,35,20,103.74578,1.7290963,0,0,23,1,0,25,0,2,9,0,0,1.8172419,-2.7825465,-0.59097534,0.62905586,2.8352685,-2.8543677,-0.63035911,0.61123371,2.8328145,-2.5498369,-0.41553506,0.83751011,3.0644743,33.264175,3,0.078947365,6,63,5,38,4,4,0.10526316,52,0,26.195787,19.790098,13.800965,14.911331,16.22121,11.084974,6.7152143,8.0763693,5,5,0.85460877,13,0,-0.84918034,-0.4370065,0.1139945,3.1545014,-1.16238,-0.40297806,0.067540765,3.1563945,-0.52437168,-0.24606502,0.27168819,3.3930235,28.01939,9.6321545,3.9402444,23.588673,8.0659771,3.2868795,5.4361629,11,7,0,3,-0.079999998,-2.7226701,12.092679,0,1,21,0,4,3,3,7.743,-7.743,3.9297855,-3.9297855,0.066015199,0.097602442,64.386841,43.598469,30.109364,25.536053,61.945034,12.949531,0,98.43618,29.581947,0,0,0,40.700764,46.742134,0.64241773,0.47459805,0.19261131,0.35758227,0.52540195,0.16497098,291.64886,215.46101,87.442894,162.33746,238.5253,74.894569,0.46153846,0.85714287,7.743,-7.743,0.079555728,0.10461061,0.43403766,0.35875261,0.19261131,0.56596231,0.64124739,0.37335104,197.04715,162.86877,87.442894,256.93915,291.11755,169.49626,7,0,4,0.079555728,0.10461061,0.45714286,0.3312,119.55166,19.75832,51.706402,71.267883,39.054958,82.652382,3.5006065,35.286369,18.868406,77.718086,12.0702,71.586647,104.66522,77.602798,35.955158,0,54.154774,37.131435,138.26903,187.86,0.33549348,6.2479277,3.3474345,10.023257,453.98633,595.49005,13.566921,0,0,5.6825762,224.0609,56.416058,127.78487,508.91098,3052,82,200,0.079631902,0,0.4228757,0,0.2,0,0,0,0,0,0,0.70250762,0,negative
620,Clc1cc2c(NC(O)(O)C(N=C2c2ccccc2)C(O)=O)cc1,clorazepate dipotassium,Source Mulliner,44.416309,0,0,3,4,5,0,12,0,36,5,10,23,14,64.011581,1.7780995,0,0,16,1,0,13,0,2,4,0,0,1.8900762,-2.4586742,-0.69246638,0.73687458,2.5999696,-2.7069783,-0.59567094,0.80774158,2.4501925,-2.2455845,-0.52312893,0.92029089,2.8077431,17.569691,2,0.079999998,12,38,2,25,4,2,0.079999998,24,0,16.61252,12.527148,8.6961527,10.198306,10.881847,7.1497645,4.7260675,6.5714984,1,1,0.84003758,8,0,-0.77021343,-0.45467985,0.10415371,2.5986063,-1.0108553,-0.40878072,0.1623641,2.6376698,-0.51428342,-0.22487712,0.30621338,2.8889709,17.811199,7.0869246,3.8194444,13.6913,5.3776736,2.8699265,3.2011888,6,4,1,0,2.089,-3.9347301,8.4578171,0,1,18,1,3,3,0,5.5219998,-5.5219998,2.2778046,-2.2778046,0.12782811,0.15383801,15.636377,45.088024,8.6190128,0,34.118477,20.308056,0,36.764713,90.856468,0,0,0.13689101,19.249496,23.30262,0.66976506,0.5791285,0.14516114,0.33023497,0.4208715,0.18507382,196.9646,170.31018,42.689007,97.11554,123.76995,54.426533,0.5,1,5.5219998,-5.5219998,0.16823615,0.15737052,0.6176753,0.5791285,0.14516114,0.38232473,0.4208715,0.23716357,181.64603,170.31018,42.689007,112.4341,123.76995,69.745094,4,1,3,0.16823615,0.15737052,1,1.6945,50.770454,28.512962,27.844185,25.385227,6.37115,16.78553,3.5006065,141.14548,0,41.905392,8.57481,23.862217,67.555984,25.385227,13.853725,20.767498,141.14548,10.502212,39.148643,102.15,0.45137304,5.643856,2.8911281,8.8119669,294.08014,396.10489,5.6825762,0,0,5.6825762,178.38583,27.007607,65.632835,332.74298,1035,42,124,0.66528636,1,0.34728801,0,0,0,1,0,0,0,1,2.0125744,1,positive
621,O=C(N1CCc2nc([nH]c2-c2c1cccc2)C)c1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1,conivaptan hydrochloride;conivaptan,Source Mulliner,79.660622,0,0,3,4,4,0,29,0,64,3,7,38,29,91.788567,1.4341964,0,0,32,0,0,26,0,4,2,0,0,1.026706,-2.4831975,-0.6426791,0.6894998,2.513763,-2.581305,-0.53807992,0.76643211,2.5342638,-2.1994867,-0.47302523,0.85431087,2.8111401,34.959381,5,0.11627907,29,69,2,43,2,6,0.13953489,38,0,26.061903,20.940092,18.229168,21.363232,18.580521,12.609208,9.9903049,13.901415,0,0,0.7144931,19,0,-0.83677727,-0.38881707,0.079732276,2.7601271,-0.99367058,-0.26386139,0.16445385,2.8568945,-0.49978259,-0.21605732,0.19305076,3.0653234,28.135208,12.886858,6.2782006,18.634314,8.4317665,4.0728688,4.1347418,6,2,1,1,5.8210001,-8.9737301,14.896384,0,1,34,0,6,4,3,5.4840002,-5.4840002,2.6668944,-2.6668944,0.097085863,0.12815551,65.076508,92.610214,11.190562,17.238026,0,25.899061,0,96.694183,134.80394,0,0,5.6825762,27.133842,0.27378201,0.8762297,0.55515492,0.069429316,0.1237703,0.44484511,0.054340988,417.61343,264.58832,33.090199,58.989262,212.01437,25.899061,0.47368422,0.89999998,5.4840002,-5.4840002,0.099197663,0.10393873,0.79861158,0.52032065,0.083198979,0.20138843,0.47967935,0.11818945,380.62042,247.98622,39.652859,95.982269,228.61647,56.329414,10,0,6,0.099197663,0.10393873,1,6.5072899,3.1243138,45.313847,16.78553,18.439579,59.180252,18.868406,0,312.24762,0,38.839512,15.04144,47.724434,16.78553,19.909843,11.455817,35.837719,318.80255,28.957146,33.326015,78.089996,0.325683,6.4262648,3.9878411,10.178023,476.60269,697.81781,27.133842,0,0,5.6825762,372.10178,37.089626,44.181568,498.586,5138,68,208,0.25008053,0,0.79857498,1,1,1,4,1,4,1,4,7.0486555,1,positive
622,O1[C@@H]2[C@]34[C@H]([C@H](N(CC3)CC3CC3)Cc3c4c1c(OC)cc3)[C@H](CC2=O)CC,conorfone,Source Mulliner,63.322998,0,0,3,4,4,0,6,0,56,0,4,27,22,75.533615,1.3488145,0,0,23,0,0,29,0,1,3,0,0,1.4358664,-2.9162412,-0.5225668,0.47944447,2.935308,-2.9676826,-0.4419544,0.54722238,2.9246261,-2.6623783,-0.36773217,0.67626524,3.1877317,38.473003,4,0.125,6,61,1,32,4,4,0.125,54,0,18.336134,16.370264,14.698306,15.34457,13.1682,10.80761,8.6606321,9.5091686,5,0,0.71344608,11,0,-0.85402393,-0.38213152,0.0054748687,3.2851048,-0.96180099,-0.30592784,0.073602423,3.3145232,-0.5338257,-0.21326579,0.14538167,3.5251794,17.824219,6.2475972,2.2272456,15.719225,5.4818864,1.9469265,3.1915188,4,0,1,0,3.1760001,-4.1503601,10.31842,0,1,25,1,6,4,1,3.2869999,-3.289,1.7152261,-1.7152261,0.095301859,0.20133288,161.33347,25.592316,21.821968,8.458519,0,0,0,51.477238,39.703896,0,0,0,13.566921,5.0075121,0.94319081,0.33568311,0.056809179,0.056809179,0.66431689,0,308.38739,109.75556,18.574432,18.574432,217.20627,0,0.45454547,0.83333331,3.2869999,-3.289,0.1362945,0.24627547,0.73554665,0.19850619,0.056809179,0.26445335,0.80149382,0.20764416,240.49568,64.903946,18.574432,86.466148,262.05789,67.891716,6,1,6,0.1362945,0.24627547,0.037037037,3.34957,21.999775,8.8119249,34.312836,36.879158,19.603539,54.252274,0,35.286369,94.342026,43.81287,10.2389,23.862217,25.12409,13.232388,27.308624,0,148.4968,42.566769,68.709885,38.77,0.42905483,6,3.0632033,9.2684488,326.96182,515.09009,18.574432,0,0,0,275.25165,8.458519,18.574432,367.48898,1500,60,166,0.12847842,0,0.43332252,0,0.7,1,0,0,0,0,1,1.2618009,1,positive
623,O1c2c(C=CC1=O)cccc2,coumarin,Source Mulliner,21.444757,1,1,0,0,1,0,6,0,17,0,1,11,8,23.447769,1.3792804,0,0,9,0,0,6,0,0,2,0,0,1.9688946,-2.245939,-0.64241898,0.67872322,2.2493358,-2.1833947,-0.54646868,0.76899838,2.4049821,-1.9191372,-0.48443034,0.84151202,2.5740912,9.4332418,0,0,6,18,2,12,1,0,0,10,0,7.6817985,5.7805982,4.9641018,5.9746914,5.3601732,3.3504064,2.7380338,3.9663265,0,0,0.75254923,6,0,-0.73893702,-0.44120163,0.077448472,2.0893443,-0.91117734,-0.33567464,0.15566289,2.2404656,-0.39928013,-0.21061347,0.19613604,2.3974273,7.6388888,3.1640625,1.6,5.0309548,1.9848856,0.96029872,0.90780634,2,0,1,0,2.175,-2.7709999,4.1448269,0,1,11,1,2,0,0,1.716,-1.716,0.78261524,-0.78261524,0.37256917,0.34984478,14.463444,34.050835,0,0,0,14.708499,0,24.509808,36.764713,0,0,0,16.070677,0,0.78103709,0.55023342,0.11432673,0.21896294,0.44976658,0.10463621,109.7888,77.3452,16.070677,30.779177,63.222778,14.708499,0.5,1,1.716,-1.716,0.41142192,0.33216783,0.78103709,0.63741475,0.11432673,0.21896294,0.36258525,0.10463621,109.7888,89.600098,16.070677,30.779177,50.967873,14.708499,3,0,2,0.41142192,0.33216783,1,1.6188,10.999887,7.7454643,23.862217,0,3.185575,0,0,88.215919,17.643185,5.2434282,4.1111002,23.862217,10.999887,0,8.4290028,0,88.215919,25.388649,0,26.299999,0.71860999,4.5849624,2.2845867,6.6107807,140.56798,194.19991,13.566921,0,0,0,105.51803,17.212255,13.566921,146.14499,144,14,56,0.4216398,0,0.028021608,0,0,0,0,0,0,0,0,0.4496614,0,negative
624,O=C1N[C@@H](CC1)C(O[C@H]1CC(C[C@H](C1)C)(C)C)=O,crilvastatin,Source Mulliner,43.482239,1,0,0,1,2,0,0,0,41,1,3,18,12,57.559853,1.4038988,0,0,14,0,0,23,0,1,3,0,0,1.8494633,-2.8563507,-0.34648234,0.28299284,2.8169124,-2.7847223,-0.29341549,0.28515312,2.9031527,-2.6090701,-0.16867523,0.4009549,3.063668,29.635761,2,0.10526316,0,42,2,19,4,3,0.15789473,40,0,13.336499,11.49233,9.7675848,9.9222851,8.3549738,6.8546767,5.467927,5.5672803,3,0,0.70881039,9,0,-0.82030874,-0.33557689,-0.0061444263,2.8164721,-1.1665996,-0.28967381,-0.0015888333,2.8725567,-0.53214872,-0.17270628,0.057861488,3.0325439,14.409972,5.5510206,3.9958377,12.572311,4.8017802,3.4346406,3.3538597,4,1,1,0,2.579,-3.42061,6.946485,0,1,11,1,2,4,0,2.3,-2.3,1.5494633,-1.5494633,0.18394275,0.22203127,94.009033,13.4357,3.1459606,8.6190128,12.949531,14.708499,0,34.805252,56.243034,0,0,0,27.133842,2.6406472,0.78545177,0.45135248,0.11122728,0.2145482,0.54864752,0.10332092,210.258,120.82278,29.774488,57.432518,146.86774,27.65803,0.44444445,0.80000001,2.3,-2.3,0.28652173,0.31739131,0.72317874,0.11122728,0.11122728,0.27682126,0.88877273,0.16559397,193.58809,29.774488,29.774488,74.102425,237.91603,44.327934,5,0,2,0.28652173,0.31739131,0.44444445,2.023,18.01075,13.004248,69.174942,0,4.4107962,0,0,0,94.342026,99.978043,6.78407,58.724319,0,22.421547,10.450618,0,94.342026,13.004248,99.978043,55.400002,0.52150291,5.2479277,3.0385964,8.0334406,267.69052,357.41855,27.133842,0,0,5.6825762,184.63443,30.161787,32.816418,253.342,628,23,94,0.25141376,0,0.035542075,0,0,0,0,0,0,0,0,0.28695583,1,positive
625,Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)CC1CCCC1,cyclopenthiazide,Source Mulliner,49.370274,0,0,2,4,4,0,6,0,41,3,7,23,13,81.740379,1.9936677,0,0,13,1,0,18,0,3,4,0,2,1.693942,-2.7156956,-0.53970259,0.57812971,2.7704384,-2.7991784,-0.47446814,0.65003765,2.8979669,-2.4303775,-0.41867766,0.70321798,3.0402467,33.709724,3,0.12,6,43,0,25,4,3,0.12,37,0,16.828062,14.638661,7.8449349,8.4138489,10.665651,10.726214,4.7876935,5.432653,1,1,0.92074847,11,0,-0.88862497,-0.39309308,0.046739902,2.769537,-1.3482866,-0.39938685,0.14015506,2.8202789,-0.53613096,-0.18071304,0.15948232,3.0289438,17.811199,6.3786983,3.8194444,19.049721,6.8435488,4.1074328,5.6681604,7,4,1,0,1.729,-4.4976101,8.8678331,0,1,16,1,3,4,0,5.8559999,-5.8559999,1.8148469,-1.8148469,0.17067459,0.21112593,92.864792,17.149784,26.880259,0,0,0,8.3692026,29.57523,64.387199,34.546043,9.0437498,32.016521,0,0.13689101,0.87134439,0.53879994,0.10208416,0.12865561,0.46120006,0.026571454,274.44705,169.70564,32.153416,40.522617,145.26404,8.3692026,0.45454547,0.83333331,5.8559999,-5.8559999,0.247097,0.16700819,0.56164843,0.43878561,0.24047779,0.43835157,0.56121439,0.19787379,176.90222,138.20416,75.74321,138.06744,176.7655,62.324242,6,0,3,0.247097,0.16700819,1,1.5976,47.69643,114.35413,16.834627,0,4.4107962,3.1014678,3.5006065,35.286369,94.342026,41.905392,8.7132397,96.343376,0,23.917261,7.0537477,52.058933,129.6284,0,52.43013,118.36,0.45137304,5.643856,3.2357578,8.7539177,314.96967,412.58716,64.033043,0,0,33.892902,162.03845,31.401779,97.925949,379.88901,1153,37,128,0.21601291,0,0.24995843,0,0,0,1,0,0,0,0,1.4659714,1,positive
626,C1CC1,cyclopropane;cyclopropan,Source Mulliner,9.2807579,1,1,0,0,0,0,0,0,9,0,0,3,3,8.2646627,0.91829586,0,0,3,0,0,6,0,0,0,0,0,2.25,-2.0269935,-0.22319753,0.35117397,2.696121,-1.8629664,-0.11953773,0.4586888,2.8717132,-1.7994733,-0.12845843,0.45562443,2.9527752,6.5592418,0,0,0,9,0,3,2,0,0,9,0,2.1213202,2.1213202,2.1213202,2.1213202,1.5,1.5,1.5,1.5,0,0,0.57419044,1,0,-0.7092303,-0.24082619,-5.938402e-005,1.7408808,-0.53578579,-0.13089484,0.10431631,1.8976582,-0.46444634,-0.13267314,0.098636486,1.9572932,1.3333334,0.22222222,0,1.3333334,0.22222222,0,0.098765433,0,0,1,0,1.7767,-1.28504,1.4301506,0,1,3,1,1,0,0,0.60000002,-0.60000002,0.15917072,-0.15917072,0.16666667,0.33333334,25.592316,0,0,0,0,0,0,0,26.103939,0,0,0,0,0,1,0.50494838,0,0,0.49505162,0,51.696255,26.103939,0,0,25.592316,0,0,0,0.60000002,-0.60000002,0.16666667,0.33333334,1,0.50494838,0,0,0.49505162,0,51.696255,26.103939,0,0,25.592316,0,1,0,1,0.16666667,0.33333334,0,1.1703,0,0,0,0,0,0,0,0,56.605217,0,1.3851,0,0,0,0,0,56.605217,0,0,0,0.91829586,2.5849626,-0,2.5849626,51.696255,73.287529,0,0,0,0,47.425484,0,0,42.080997,3,0,12,0.36582023,0,0.00076355605,0,0,0,0,0,1,0,0,1.3665838,1,positive
627,OC(CCN1CCCCC1)(C1CCCC1)c1ccccc1,cycrimine,Source Mulliner,54.678997,0,0,1,2,2,0,6,0,50,1,3,21,19,60.600739,1.2120148,0,0,19,0,0,29,0,1,1,0,0,1.6230035,-2.8002164,-0.61033249,0.66317677,2.8039987,-2.7989478,-0.50338006,0.72250384,2.9254777,-2.5322802,-0.46695217,0.81379563,3.0526521,33.683002,5,0.2173913,6,52,0,23,5,5,0.2173913,46,0,14.545759,13.136703,12.242276,12.968409,10.288642,8.7916985,7.6194086,8.5638971,1,1,0.64582902,10,0,-0.85751313,-0.3763783,0.072833888,2.9375656,-0.95233011,-0.27036601,0.1363878,3.0291877,-0.53569591,-0.20476128,0.18197371,3.1720557,15.879017,7.5130072,3.8548484,14.119921,6.6393681,3.390408,4.4641595,2,1,1,0,4.5669999,-3.66886,8.8069458,0,1,17,1,3,8,0,2.3840001,-2.3840001,1.3458381,-1.3458381,0.15650383,0.28505406,111.2962,21.326929,0,0,10.324173,0,0,72.099754,87.378456,0,0,0,0,7.7675405,0.94167596,0.53916663,0.025040986,0.058324043,0.46083334,0.033283055,292.10135,167.24576,7.7675405,18.091713,142.94731,10.324173,0.5,1,2.3840001,-2.3840001,0.17785235,0.3397651,0.81408775,0.2296976,0.025040986,0.18591224,0.77030241,0.16087125,252.52437,71.250603,7.7675405,57.668686,238.94246,49.901146,5,0,3,0.17785235,0.3397651,0.047619049,4.2519002,25.385227,3.1243138,0,55.318733,7.5963712,0,0,88.215919,150.94725,0,8.7321796,0,28.509541,4.4107962,3.185575,0,239.16316,55.318733,0,23.469999,0.48250595,5.523562,3.0978274,8.5095911,310.19305,445.08221,0,0,0,0,270.82602,0,13.566921,287.44699,917,30,108,0.077615008,0,0.15578735,0,0.2,0,0,0,0,0,0,0.43340236,0,negative
628,n1ccc(N)cc1,dalfampridine,Source Mulliner,15.000758,1,1,0,0,1,0,6,0,13,1,2,7,5,18.986301,1.4604846,0,0,5,0,0,6,0,2,0,0,0,2.2149367,-2.1846659,-0.62066168,0.72343338,2.1004972,-2.3257601,-0.53807992,0.80591482,2.2392633,-1.8399254,-0.49986199,0.85431087,2.4388223,7.2192421,0,0,6,13,0,7,2,0,0,7,0,5.112884,3.8339648,2.809401,3.4057775,3.3938468,2.0490899,1.2440169,1.8164966,0,0,0.69993299,4,0,-0.81156737,-0.35492325,0.097623609,1.8265626,-1.3342613,-0.26386139,0.16445385,1.9570466,-0.40650916,-0.21605732,0.19305076,2.1321106,5.1428571,2.34375,1.5,3.078604,1.2587703,0.70923597,0.55360794,2,2,1,0,0.0020000001,0.15238,2.850877,1,1,6,1,1,0,0,1.8200001,-1.8200001,0.61727756,-0.61727756,0.20075539,0.48953265,40.191383,17.061544,17.238026,0,0,0,0,24.509808,0,0,0,0,5.6825762,6.6511192,0.8892194,0.33092633,0.11078058,0.11078058,0.66907364,0,99.000763,36.843502,12.333695,12.333695,74.490952,0,0.25,0.33333334,1.8200001,-1.8200001,0.21978022,0.49450549,0.73438841,0.33092633,0.11078058,0.26561159,0.66907364,0.15483101,81.762733,36.843502,12.333695,29.571722,74.490952,17.238026,3,0,1,0.21978022,0.49450549,1,0.6638,32.897186,16.78553,0,0,0,0,0,69.71508,0,2.7567475,2.8649399,0,16.78553,0,0,2.7567475,102.61227,0,0,38.91,0.86312056,3.8073549,1.7608353,5.2548308,111.33446,134.46573,5.6825762,0,0,17.742489,78.91555,0,23.425066,94.116997,42,5,30,0.093782134,0,0.0019345353,0,0,0,0,0,0,0,0,0.09571667,1,positive
629,S(=O)(=O)(CCN(CC)CC)C1C2N(CC1)C(=O)c1nc(oc1)CC(=O)CC(O)\C=C(/C=C\CNC(=O)\C=C/C(C)C(OC2=O)C(C)C)\C,dalfopristin,Source Mulliner,107.69765,0,0,2,4,9,0,5,0,98,2,11,48,28,156.5457,1.5974051,0,0,34,0,0,50,0,4,9,0,1,1.8572733,-2.7034767,-0.47758964,0.4690465,2.8573668,-2.822408,-0.45346338,0.44538924,2.7125032,-2.4552402,-0.32980219,0.60780495,3.1013515,74.740349,7,0.14,5,100,7,50,8,7,0.14,88,0,35.595284,29.571751,22.792164,24.112156,22.659142,18.283342,10.958379,12.381013,5,5,0.7555421,19,0,-0.90881801,-0.38948488,0.024954429,3.132839,-1.1614563,-0.34491292,0.0059297103,3.0816691,-0.53109246,-0.19256528,0.14159597,3.3619237,42.4128,20.296326,12.874527,36.330753,17.32626,10.964476,13.114084,13,2,0,2,0.98799998,-4.6760201,18.324139,0,1,30,0,2,21,3,9.033,-9.033,5.1707468,-5.1707468,0.057128262,0.092515133,171.57831,91.589439,44.024948,25.995939,40.000206,27.65803,0,57.38723,144.96654,0,6.5127993,5.6825762,54.267685,44.928467,0.75855184,0.43905506,0.14676724,0.24144815,0.56094497,0.094680905,542.05524,313.7453,104.87872,172.53696,400.84689,67.658234,0.42105263,0.72727275,9.033,-9.033,0.12066866,0.089671202,0.55676287,0.26150113,0.19821577,0.44323713,0.73849887,0.24502137,397.8584,186.86667,141.64343,316.7338,527.72552,175.09035,11,1,3,0.12066866,0.089671202,0.52083331,2.2692699,43.395977,95.156487,109.16103,109.43146,40.460548,31.561327,0,108.12235,37.736813,199.95609,17.957081,164.12779,48.419384,26.832342,30.657537,0,164.72757,133.3821,206.83536,176.42,0.25768197,6.643856,3.9240987,10.935617,714.59216,914.38849,91.966782,0,0,5.6825762,463.32709,95.594398,111.21628,690.85901,8581,76,240,0.1402633,0,0.95958686,1,0.2,0,3,1,4,1,3,6.29985,0,negative
630,Fc1ccc(cc1C)C=1CC(CC(C)(C)C=1\C=C\[C@H]1OC(=O)C[C@H](O)C1)(C)C,dalvastatin,Source Mulliner,65.873581,0,0,2,3,2,0,6,0,59,1,3,28,24,78.701866,1.3339299,0,0,24,0,1,31,0,0,3,0,0,1.7260879,-2.8142545,-0.42310849,0.49171945,2.7621067,-2.6965945,-0.35334963,0.46842837,2.8911424,-2.5494323,-0.28351381,0.61898512,3.0328546,37.966415,3,0.1,6,61,3,30,4,3,0.1,52,0,20.689871,17.511553,15.869879,16.982763,12.965964,10.02702,8.9358873,10.417417,2,0,0.6995548,12,0,-0.79731762,-0.33284307,-0.013552603,3.0175865,-0.87566638,-0.23354368,-0.015327936,3.1383464,-0.53170794,-0.16658643,0.11618628,3.2741463,22.68,8.6257086,5.5867767,18.795168,7.0956836,4.5717292,4.76302,3,1,1,1,5.5040002,-6.9137702,10.938977,0,1,19,1,3,5,1,3.2060001,-3.207,1.885447,-1.885447,0.14064604,0.20747854,106.80519,48.368874,9.0208454,0,10.324173,14.708499,0,69.49427,111.75542,0,0,11.908636,13.566921,10.271297,0.85037935,0.53417939,0.087997861,0.14962067,0.46582064,0.06162281,345.44461,216.99655,35.746853,60.779526,189.22758,25.032671,0.5,1,3.2060001,-3.207,0.20555209,0.21203618,0.82537806,0.25514731,0.088850267,0.17462195,0.74485272,0.085771687,335.28848,103.64699,36.093121,70.935654,302.57715,34.842529,6,1,3,0.20555209,0.21203618,0.10714286,5.3566198,25.385227,7.7454643,56.920422,0,6.37115,3.185575,0,91.401497,75.473625,181.59019,10.91138,34.862103,40.345341,9.1210184,22.494022,3.185575,163.68954,7.7454643,166.63008,46.529999,0.38983503,5.9068904,3.3871295,9.3495464,406.22412,552.50427,13.566921,0,0,0,335.99939,17.212255,27.133842,386.50699,1977,46,152,0.0663293,0,0.36254141,0,0.6,1,0,0,0,0,1,1.0288707,1,positive
631,NC(=N)N1CCc2c(C1)cccc2,debrisoquin,Source Mulliner,29.56831,1,1,0,0,1,0,6,0,26,2,3,13,9,36.131546,1.3896749,0,0,10,0,0,13,0,3,0,0,0,1.9261498,-2.6325004,-0.51652789,0.56721026,2.5541093,-2.7027729,-0.47727671,0.62369168,2.5836771,-2.335773,-0.35905713,0.7128253,2.8453386,15.531691,1,0.071428575,6,27,1,14,2,1,0.071428575,20,0,9.2591486,7.4552851,5.9307213,6.6817985,6.2708569,4.4291945,3.034457,3.9663265,0,0,0.69235218,7,0,-0.85037023,-0.38172373,0.048836038,2.4217014,-1.3706167,-0.28953427,0.11204188,2.4875836,-0.50468421,-0.181472,0.15751347,2.7039902,9.5510206,4.0221605,2.0833333,6.6133852,2.6897349,1.3521901,1.3683271,3,3,1,0,1.5700001,-1.75686,5.1748476,0,1,12,1,2,2,0,3.3759999,-3.3759999,1.2897359,-1.2897359,0.14775822,0.28685322,43.446194,25.592316,0,41.538612,0,0,0,13.118393,49.019615,0,0,0,12.196804,6.6511192,0.90160984,0.42276382,0.098390184,0.098390184,0.57723618,0,172.71513,80.985931,18.847923,18.847923,110.57713,0,0.42857143,0.75,3.3759999,-3.3759999,0.16291469,0.25177726,0.54703587,0.37734112,0.098390184,0.4529641,0.62265885,0.35457391,104.79187,72.284622,18.847923,86.771187,119.27843,67.923264,4,0,2,0.16291469,0.25177726,1,1.20454,32.897186,5.0234065,0,18.439579,6.37115,18.868406,0,102.24471,0,18.439579,5.2675099,0,3.1243138,31.671967,6.37115,32.897186,107.88072,20.338671,0,53.110001,0.64772749,4.8073549,2.5712812,7.0909653,191.56305,253.10095,0,0,0,17.742489,124.05856,15.681574,35.484978,175.235,238,18,66,0.061886683,0,0.026526829,0,0,0,0,0,0,0,0,0.088413514,0,negative
632,Clc1c2c(C(O)=C3[C@H](C[C@@H]4[C@@](O)(C(O)=C(C(=O)N)C(=O)[C@H]4N(C)C)C3=O)[C@@H]2O)c(O)cc1,demeclocycline hydrochloride;demeclocycline,Source Mulliner,61.758652,0,0,3,4,9,0,6,0,53,8,17,32,19,93.102455,1.7566501,0,0,21,1,0,21,0,2,8,0,0,1.7933124,-2.7701409,-0.60811543,0.62190467,2.8372288,-2.8669178,-0.61655003,0.64789373,2.8015692,-2.5380991,-0.41049883,0.81894976,3.064693,27.571346,2,0.057142857,6,56,5,35,4,2,0.057142857,45,0,23.858925,17.790478,12.171208,13.281574,14.849872,10.071794,6.2985473,7.6656852,5,0,0.86647433,11,0,-0.84913546,-0.45766938,0.090805151,3.071521,-1.37052,-0.38472021,0.07799603,3.063462,-0.52281207,-0.24992412,0.26354402,3.3132932,25.103674,8.5872574,3.4482758,20.777397,7.0616903,2.8228033,4.5851111,10,7,1,1,-0.259,-2.9984901,11.007153,0,1,21,0,4,2,3,7.072,-7.072,3.5623579,-3.5623579,0.0716452,0.10849816,53.799225,42.029472,10.667059,25.696545,60.079384,12.949531,0,79.688499,29.581947,0,0,0,40.700764,45.488819,0.6026305,0.48781925,0.2151076,0.39736947,0.51218075,0.18226187,241.46275,195.46002,86.189583,159.21849,205.22122,73.028915,0.45454547,0.83333331,7.072,-7.072,0.087104075,0.1145362,0.40240949,0.38224134,0.2151076,0.59759051,0.61775863,0.38248292,161.23793,153.15694,86.189583,239.44331,247.52431,153.25372,6,0,4,0.087104075,0.1145362,0.25,0.20379999,109.05286,19.75832,75.568619,50.770454,15.192742,77.408951,3.5006065,40.529797,25.337055,44.392071,11.06214,71.586647,79.279991,59.592045,37.180382,38.140617,54.154774,16.634007,104.94302,181.62,0.3597711,6.129283,3.2246816,9.7660599,400.68124,536.49365,13.566921,0,0,17.742489,203.11096,29.86657,126.27785,464.858,2388,75,184,0.42265975,0,0.15923506,0,0.1,0,0,0,0,0,0,0.68189484,1,positive
633,O1[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(O)=O)[C@@H](OC)[C@H](O)[C@H]2O)[C@@H](NC(=O)C)[C@@H]1OC,dermatan,Source Mulliner,56.887409,0,0,3,5,12,0,0,0,56,7,19,29,12,89.810364,1.6037564,0,0,16,0,0,27,0,1,12,0,0,2.2750657,-2.7602499,-0.50105691,0.55200744,2.8278086,-2.9656334,-0.51677287,0.45371023,2.6180446,-2.554702,-0.35035658,0.61953932,3.0145061,41.672588,7,0.23333333,0,57,2,30,4,8,0.26666668,55,0,21.877951,16.074415,10.48061,10.63531,13.653503,8.8270597,3.86359,3.9855986,10,0,0.86542821,11,0,-0.81851095,-0.43655732,0.079375163,2.9478111,-1.1631992,-0.46825591,-0.002173411,2.8024943,-0.52499044,-0.23388749,0.1459644,3.135962,25.262222,11.039481,5.6266351,23.257534,10.132283,5.152597,8.1259279,13,6,0,2,-3.4779999,0.27151,9.2316332,0,1,12,0,2,11,4,8.04,-8.04,4.50107,-4.50107,0.064756885,0.087171763,81.539154,91.728241,32.575535,35.833759,64.570396,14.708499,0,0,0,0,0,0,27.133842,51.493374,0.60482258,0.19677328,0.19677328,0.39517745,0.80322671,0.19840418,241.67668,78.627213,78.627213,157.90611,320.95557,79.278893,0.45454547,0.83333331,8.04,-8.04,0.081965171,0.090796024,0.2710847,0.19677328,0.19677328,0.72891527,0.80322671,0.53214204,108.32079,78.627213,78.627213,291.26199,320.95557,212.6348,6,1,2,0.081965171,0.090796024,1,-3.8529,119.55166,13.004248,169.03938,46.311485,0,70.767738,0,0,0,33.326015,9.03477,102.72387,101.54091,43.395977,66.315521,0,0,33.930508,104.09375,193.47,0.37091795,5.9068904,3.3032525,9.4731569,399.58279,491.53354,26.085701,0,0,5.6825762,188.69296,57.075027,113.1698,425.38699,2090,52,146,0.091882512,0,0.15581706,0,0,0,0,0,0,0,0,0.24769957,1,positive
634,O[C@H]1C[C@H]2[C@H]([C@@H]3CC[C@H]([C@@H](CCC(O)=O)C)[C@]13C)CC[C@@H]1C[C@H](O)CC[C@]12C,desoxycholic acid,Source Mulliner,72.11972,0,0,4,5,4,0,0,0,68,4,8,28,23,83.03125,1.2210478,0,0,24,0,0,40,0,0,4,0,0,1.5551083,-2.9973342,-0.49949157,0.55192327,2.9944761,-2.9384074,-0.47708839,0.5014528,3.0628996,-2.7459052,-0.38288137,0.64589208,3.2461512,44.686279,4,0.12903225,0,71,1,31,5,4,0.12903225,70,0,20.26722,17.939758,16.189871,16.26722,13.174412,11.754444,10.810316,10.86501,10,0,0.68710047,14,0,-0.80610013,-0.36201191,0.060956135,3.5027621,-0.88304067,-0.31165949,0.022923088,3.577944,-0.54293078,-0.22166662,0.14723991,3.719681,21.240376,7.6018324,3.3525095,20.548443,7.3448911,3.2362831,5.3902168,4,3,1,0,4.914,-5.63695,10.930642,0,1,20,1,4,4,0,2.5799999,-2.5799999,2.1361823,-2.1361823,0.1215236,0.18340038,157.98982,18.34063,0,0,30.972517,14.708499,0,78.311821,56.243034,0,0,0,13.566921,23.30262,0.79018039,0.43571115,0.093711697,0.20981961,0.56428885,0.11610791,310.88531,171.42439,36.869541,82.55056,222.01147,45.681019,0.5,1,2.5799999,-2.5799999,0.25542635,0.2635659,0.76524657,0.093711697,0.093711697,0.23475343,0.90628833,0.14104173,301.07544,36.869541,36.869541,92.360413,356.56631,55.490875,7,0,4,0.25542635,0.2635659,0,4.4779,50.770454,7.7454643,36.799515,25.385227,26.464777,0,0,0,188.68405,99.978043,10.86474,23.862217,50.770454,51.850002,12.937299,0,188.68405,7.7454643,99.978043,77.760002,0.39893496,5.9541965,3.4271033,9.3224316,393.43585,571.35748,0,0,0,0,276.47858,14.708499,54.267685,392.57999,1901,57,160,0.12491283,0,0.59075809,1,0.7,1,2,1,0,0,3,2.4156709,0,negative
635,F[C@@]12[C@H]([C@@H]3C[C@@H](C)[C@](O)(C(=O)COC(=O)C)[C@]3(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@@]12C,dexamethasone acetate,Source Mulliner,68.279587,0,0,2,3,5,0,0,0,62,2,7,31,22,90.031212,1.4521163,0,0,24,0,1,31,0,0,6,0,0,1.6975641,-2.8985252,-0.49986792,0.47602162,3.0002661,-2.9230819,-0.42677349,0.50877959,2.99757,-2.6717672,-0.33563134,0.62787855,3.2263048,39.882416,3,0.088235296,0,65,5,34,5,4,0.11764706,60,0,22.982763,18.48237,15.576985,16.275656,14.319076,11.023031,9.2470713,10.101426,8,0,0.76605999,14,0,-0.79043633,-0.39184248,0.01087896,3.3929408,-0.94443142,-0.31849846,-6.4704283e-005,3.4142091,-0.53789532,-0.21339229,0.14394836,3.6088424,24.134949,7.7654662,3.1074119,20.773548,6.6489291,2.6504188,4.455544,6,2,1,0,2.74,-3.7972,11.129611,0,1,20,1,4,3,0,4.6750002,-4.6760001,2.6427629,-2.6427629,0.098166369,0.14703575,116.85155,30.497244,14.951293,16.917038,20.648346,14.708499,0,78.062737,51.958797,0,0,11.908636,40.700764,18.038837,0.74471599,0.48325777,0.17013678,0.25528398,0.51674223,0.085147202,309.23868,200.66977,70.648232,106.00508,214.57397,35.356846,0.5,1,4.6750002,-4.6760001,0.14096257,0.14542344,0.62132657,0.26399311,0.20496799,0.37867346,0.73600692,0.17370546,258.00195,109.62148,85.111679,157.24179,305.62225,72.130104,7,1,4,0.14096257,0.14542344,0.38709676,2.4665,50.770454,19.120686,89.055183,20.926258,13.232388,3.185575,0,52.929554,75.473625,148.26418,10.94916,82.58654,65.730568,13.232388,9.6542244,0,128.40317,40.046944,133.30406,100.9,0.36875206,6.0874629,3.393832,9.6368256,415.24374,567.19312,40.700764,0,0,0,279.55304,34.129295,67.834602,434.504,2333,73,182,0.045937568,0,0.21828467,0,0.2,0,1,0,0,0,0,1.4642222,1,positive
636,O=C1N(Cc2c1cccc2)c1ccc(cc1)[C@@H](C(O)=O)C,dexindoprofen;indoprofen,Source Mulliner,43.427895,0,0,1,1,3,0,12,0,36,2,5,21,15,53.272186,1.4797829,0,0,17,0,0,15,0,1,3,0,0,1.5556087,-2.4370518,-0.57247096,0.62751508,2.4854527,-2.3899319,-0.48209491,0.72611755,2.5638831,-2.1838291,-0.4354344,0.76723933,2.7927179,20.294106,3,0.13043478,12,38,2,23,3,3,0.13043478,24,0,14.982763,11.614183,9.9032593,11.405413,10.075387,6.802268,5.4069715,7.2684216,1,0,0.73858869,11,0,-0.82106638,-0.43456495,0.067995295,2.5293643,-0.95562071,-0.33102712,0.14860076,2.6372736,-0.50063694,-0.22111301,0.18043123,2.8254833,15.879017,6.6299357,3.2,11.019496,4.508996,2.1426415,2.3660412,4,1,1,0,3.0090001,-3.60392,7.9947939,0,1,16,1,3,3,0,3.7539999,-3.7550001,1.6807566,-1.6807566,0.15873531,0.19682758,25.969635,55.846184,0,0,10.324173,27.65803,0,59.92947,61.274521,0,0,0,27.133842,7.7675405,0.73583657,0.56579721,0.12649857,0.26416343,0.43420279,0.13766487,203.01981,156.10538,34.901382,72.883583,119.79802,37.982204,0.45454547,0.83333331,3.7539999,-3.7550001,0.17554608,0.17310253,0.68802154,0.49784705,0.12649857,0.31197843,0.50215292,0.18547988,189.82748,137.3577,34.901382,86.075912,138.5457,51.174526,6,0,3,0.17554608,0.17310253,1,3.3015001,3.1243138,13.004248,23.862217,25.385227,33.418941,0,4.4107962,141.14548,0,54.522339,7.9653301,47.724434,0,28.509541,13.967521,2.7567475,159.58505,13.004248,33.326015,57.610001,0.48250595,5.523562,3.2732606,8.4628496,275.90338,380.87637,13.566921,0,0,0,191.70963,27.65803,40.700764,281.311,964,34,112,0.053682908,0,0.11478724,0,0.2,0,0,0,0,0,0,0.36847016,1,positive
637,[nH]1cc(nc1)[C@H](C)c1cccc(C)c1C,dexmedetomidine hydrochloride;medetomidine,Source Mulliner,35.748688,0,0,1,1,2,0,11,0,31,2,4,15,12,39.474369,1.2733668,0,0,13,0,0,16,0,2,0,0,0,1.9670957,-2.4783986,-0.48536307,0.52782488,2.467495,-2.3441286,-0.38811737,0.63306129,2.5981755,-2.2075279,-0.3216626,0.68768567,2.7462003,19.471312,2,0.125,11,32,0,16,3,2,0.125,21,0,10.836499,9.411315,8.4641018,9.4222851,7.1983771,5.2465487,4.1873927,5.2901292,1,0,0.65492117,7,0,-0.84777904,-0.33920065,0.014493885,2.4738967,-0.80587178,-0.26001495,0.10948966,2.6025698,-0.50480849,-0.17228638,0.14713015,2.7538137,11.484375,4.8884296,2.3971462,8.2204742,3.4068823,1.634246,1.8670791,2,1,1,0,2.612,-3.0945599,6.3146682,0,1,11,1,2,2,0,1.748,-1.749,1.0263604,-1.0263604,0.16196823,0.34154907,59.399776,44.998024,4.2653861,8.6190128,0,0,0,44.120975,55.51239,0,0,5.6825762,0,0.13689101,0.97387266,0.47344521,0.02612731,0.02612731,0.52655482,0,216.91556,105.45283,5.8194671,5.8194671,117.2822,0,0.42857143,0.75,1.748,-1.749,0.18535469,0.32304174,0.86060792,0.29550278,0.10069584,0.13939211,0.70449722,0.038696263,191.68752,65.818825,22.428492,31.047504,156.9162,8.6190128,4,0,2,0.18535469,0.32304174,0.2,3.17834,0,16.78553,16.78553,0,12.313473,0,4.4107962,86.929436,0,99.978043,6.2020702,0,16.78553,16.78553,16.724268,0,86.929436,0,99.978043,28.68,0.59002918,5,2.6768448,7.5255885,222.73503,305.81543,0,0,0,0,171.48405,24.790518,11.365152,200.28499,353,21,76,0.34812993,0,0.045031648,0,0,0,0,0,0,0,0,0.39316157,1,positive
638,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O,dextrose,Source Chen,23.373516,0,0,2,4,6,0,0,0,24,5,11,12,5,36,1.5,0,0,6,0,0,12,0,0,6,0,0,3.9909844,-2.613415,-0.66086477,0.74102122,2.6899571,-2.827276,-0.83183694,0.53391182,2.4648204,-2.4141736,-0.5483579,0.81818831,2.8740621,14.076484,5,0.45454547,0,23,1,11,8,5,0.45454547,22,0,9.7236147,6.2381744,3.5938582,3.7236147,5.5401111,3.3263073,1.7415817,1.8164966,4,0,0.881989,7,0,-0.79282063,-0.42387328,0.20072459,2.3395572,-0.96162623,-0.60689837,-0.0077410173,2.1601646,-0.52581936,-0.27422231,0.2308726,2.5208457,12,5.6122451,3.515625,11.07052,5.1365461,3.1975899,4.7386866,6,5,1,0,-2.941,1.3896101,3.7862496,0,1,0,1,0,5,0,0,0,2.2319779,-2.2319779,0.094290532,0.17579749,0,40.54361,23.885101,18.504883,51.620865,0,0,0,0,0,0,0,13.566921,38.8377,0.44359222,0.28029996,0.28029996,0.55640775,0.71970004,0.27610782,82.933594,52.404621,52.404621,104.02548,134.55446,51.620865,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,186.95908,0,0,0,186.95908,0,4,1,0,0,0,1,-3.3787999,126.92613,0,69.882034,20.926258,0,0,0,0,0,0,3.7177,23.862217,126.92613,0,25.874598,0,0,20.926258,20.14522,118.22,0.61674827,4.4594316,2.5538447,6.8678312,186.95908,204.26103,13.566921,0,0,0,55.892551,22.058474,81.401527,180.15599,206,16,50,0.38435572,0,0.0053162938,0,0,0,0,0,0,0,0,0.38967201,0,negative
639,ClC(Cl)C(O)=O,dichloroacetic acid,Source Mulliner,10.817586,1,1,0,0,2,0,0,0,8,2,4,6,2,16,2,0,0,2,2,0,2,0,0,2,0,0,3.077395,-2.060962,-0.38328117,0.32266665,2.2653005,-2.2389629,-0.23686688,0.61645854,2.188287,-1.82302,-0.11675362,0.62147743,2.5027471,3.9844141,1,0.2,0,7,1,5,2,1,0.2,6,0,5.1547008,4.2005992,1.0773503,1.1547005,2.6427345,2.0257134,0.28867513,0.33333334,0,0,1.2354631,3,0,-0.69521958,-0.40685105,0.033438794,1.5314921,-0.90952766,-0.30803382,0.4126676,1.5637285,-0.41341102,-0.12792113,0.3714954,1.7976569,6,2.2222223,3,8.3286819,3.3153641,4.8010225,4.6021023,2,1,1,0,0.89736003,-0.99766999,2.3047304,1,1,0,1,0,1,0,1.8,-1.8,0.77871543,-0.77871543,0.37571055,0.42281204,0,4.2653861,0,3.2773626,10.324173,14.708499,0,0,59.163895,0,0,0,13.566921,7.7675405,0.58993912,0.71191001,0.18867736,0.41006088,0.28808996,0.22138353,66.706642,80.498352,21.334461,46.367134,32.57542,25.032671,0.33333334,0.5,1.8,-1.8,0.3661111,0.3611111,0.037722152,0.71191001,0.71191001,0.96227783,0.28808996,0.25036782,4.2653861,80.498352,80.498352,108.80839,32.57542,28.310034,2,1,0,0.3661111,0.3611111,1,0.87470001,0,7.7454643,28.903076,25.385227,0,0,0,0,0,78.297287,2.3129799,23.862217,0,25.385227,5.0408592,0,0,7.7454643,78.297287,37.299999,0.85240519,3.321928,1.5655962,4.7883415,113.07378,104.36734,0,0,0,0,59.163895,21.539452,27.133842,128.942,29,4,22,0.29551053,0,0.001492811,0,0,0,0,0,0,0,0,0.29700333,0,negative
640,Clc1cc(Cc2cc(Cl)ccc2O)c(O)cc1,dichlorophene,Source Mulliner,35.511929,0,0,1,1,2,0,12,0,27,2,4,17,15,43.056965,1.5947024,0,0,13,2,0,10,0,0,2,0,0,1.9065025,-2.3515093,-0.65962362,0.670757,2.3433974,-2.2330482,-0.44098106,0.86604178,2.5000575,-2.0604215,-0.39238346,0.93546164,2.6420634,11.77207,2,0.11111111,12,28,0,18,2,2,0.11111111,16,0,12.413849,10.333423,7.1712084,8.4138489,8.0585508,5.7642817,4.1831746,5.7491498,0,0,0.84836739,8,0,-0.76621479,-0.41027403,0.082171939,2.3229697,-0.7623868,-0.24571845,0.25061685,2.5133371,-0.46609375,-0.17465039,0.34439436,2.625011,13.432098,5.7600002,3.4844444,11.894227,5.0592823,3.040837,3.5397794,2,2,1,0,4.592,-3.9324901,6.94491,0,1,12,1,2,2,0,2.605,-2.6059999,1.1273322,-1.1273322,0.19277799,0.31893885,26.271578,42.509354,0,0,20.648346,0,0,77.946503,59.163895,0,0,0,0,15.535081,0.85052788,0.63057166,0.064174727,0.14947212,0.36942837,0.085297391,205.89133,152.64548,15.535081,36.183426,89.429276,20.648346,0.5,1,2.605,-2.6059999,0.17274472,0.20414428,0.81458312,0.63057166,0.064174727,0.18541685,0.36942837,0.12124213,197.19002,152.64548,15.535081,44.884739,89.429276,29.349659,4,0,2,0.17274472,0.20414428,1,3.9953699,50.770454,0,0,0,6.37115,18.868406,7.0012131,105.85911,0,88.784142,6.9039602,0,50.770454,0,23.859219,0,124.72751,0,78.297287,40.459999,0.54234898,5.1699252,2.8829195,7.8828011,242.07475,317.22931,0,0,0,0,200.19696,0,27.133842,269.12698,520,24,86,0.26213458,0,0.0053198119,0,0,0,0,0,0,0,0,0.26745439,1,positive
641,Cl\C(\SCC(N)C(O)=O)=C/Cl,dichlorovinyl-cysteine,Source Mulliner,23.431551,1,0,0,1,3,0,0,0,18,3,6,11,7,39.797523,2.2109735,0,0,5,2,0,7,0,1,2,0,1,3.395473,-2.4517879,-0.55295259,0.53738391,2.4954562,-2.7384419,-0.50144041,0.63327479,2.4236169,-2.1864576,-0.36762553,0.69579852,2.772387,11.070449,4,0.40000001,0,17,2,10,6,4,0.40000001,15,0,8.8533716,7.7871513,2.8618073,3.1462643,5.0745859,4.446661,0.98559856,1.1498299,1,1,1.0348675,7,0,-0.80910873,-0.41771913,0.090761222,2.0119703,-1.3634299,-0.27611345,0.26102445,2.0403521,-0.48735383,-0.14507763,0.31976515,2.3077004,11,5.625,5.2892561,13.956733,7.3141847,7.0270772,9.2801924,3,3,1,0,-1.19673,-2.1942599,4.7479544,0,1,1,1,0,4,0,2.8310001,-2.8310001,1.1878289,-1.1878289,0.2335002,0.27788243,33.774258,15.02658,20.383986,0,10.324173,14.708499,0,0,59.163895,19.760618,0,0,13.566921,14.418659,0.73639494,0.53155357,0.13914342,0.26360506,0.4684464,0.12446165,148.10933,106.9101,27.98558,53.018253,94.217499,25.032671,0.42857143,0.75,2.8310001,-2.8310001,0.23277994,0.34969977,0.45141271,0.60397583,0.23739259,0.54858732,0.39602417,0.31119472,90.79155,121.4762,47.746197,110.33604,79.651382,62.58984,4,1,0,0.23277994,0.34969977,1,1.408,32.897186,7.7454643,27.844185,42.61879,0,1.8657656,0,17.958216,0,110.51683,4.7859201,23.862217,0,25.385227,5.8477345,32.897186,17.958216,24.979029,110.51683,63.32,0.64681429,4.321928,2.6703539,6.570004,201.12759,208.8074,0,0,0,0,128.02412,14.708499,44.876331,216.088,180,11,44,0.089553386,0,0.0054865251,0,0,0,0,0,0,0,0,0.095039912,0,negative
642,Oc1ccc(cc1)/C(/C(=C/C)/c1ccc(O)cc1)=C/C,dienestrol,Source Mulliner,45.286274,0,0,1,1,2,0,12,0,38,2,4,20,18,47.303944,1.2448406,0,0,18,0,0,18,0,0,2,0,0,1.97051,-2.3458874,-0.64218366,0.70369303,2.2937341,-2.144459,-0.53807992,0.80591482,2.5027225,-2.0150526,-0.49986199,0.85431087,2.6499274,19.677727,3,0.14285715,12,39,2,21,3,3,0.14285715,25,0,14.53517,11.66793,10.773502,12.53517,9.6513968,6.5719986,6.1247854,8.4966965,0,0,0.67315388,11,0,-0.76839608,-0.3866871,0.082962707,2.4787898,-0.76178998,-0.26386139,0.16445385,2.671906,-0.48065388,-0.21605732,0.19780798,2.7994337,16.371881,7.8520408,4.25,11.633225,5.4697871,2.9177625,3.1815631,2,2,1,0,4.6259999,-5.32868,8.2060223,0,1,14,1,2,3,1,2.8959999,-2.8959999,1.365249,-1.365249,0.15917481,0.26356518,25.592316,59.5709,0,0,20.648346,0,0,95.349129,73.529427,0,0,0,0,15.535081,0.8753264,0.63541567,0.053527676,0.12467362,0.36458433,0.071145944,254.04176,184.41364,15.535081,36.183426,105.81156,20.648346,0.45454547,0.83333331,2.8959999,-2.8959999,0.15538675,0.18370166,0.79087538,0.49100217,0.13797867,0.20912462,0.50899786,0.071145944,229.53197,142.50121,40.044888,60.693233,147.724,20.648346,6,0,2,0.15538675,0.18370166,0,4.6046,50.770454,0,0,0,6.37115,0,0,182.80299,0,77.138885,8.3515596,0,50.770454,0,16.858006,6.37115,176.43184,0,66.652031,40.459999,0.48464775,5.3923173,3.1173522,8.360673,290.22519,395.65991,0,0,0,0,242.65305,0,27.133842,266.34,814,30,98,0.41025802,0,0.0030497829,0,0.1,0,2,1,2,1,2,3.5133078,1,positive
643,FC12C(C3CC(C)C(OC(=O)C)(C(=O)COC(=O)C)C3(CC1O)C)CC(F)C1=CC(=O)C=CC12C,diflorasone diacetate,Source Mulliner,73.825378,0,0,2,4,5,0,0,0,67,1,6,35,24,102.56506,1.5308218,0,0,26,0,2,32,0,0,7,0,0,1.7877146,-2.8906217,-0.49829775,0.36683536,3.0073562,-2.9298916,-0.41976857,0.48629791,2.9931395,-2.6711223,-0.28291494,0.5621835,3.2286267,45.052624,4,0.10526316,0,70,6,38,4,6,0.15789473,64,0,26.137465,20.599861,16.947229,17.723249,16.146261,11.973385,9.5904417,10.51211,9,9,0.79441231,14,0,-0.78944582,-0.39781868,-2.9420105e-005,3.4412131,-0.93364275,-0.31534725,0.027228186,3.4513738,-0.53789592,-0.21545196,0.13239707,3.6534882,28.01939,9.3287983,3.8577285,23.756025,7.8691387,3.2421346,5.3411274,7,1,1,0,3.477,-4.5435901,12.232703,0,1,20,1,4,4,1,5.335,-5.336,2.9698226,-2.9698226,0.087537564,0.13084303,139.86462,34.76263,20.418549,16.917038,10.324173,29.416998,0,71.569962,49.750259,0,0,23.817272,54.267685,12.775052,0.71846169,0.4573991,0.19586785,0.28153831,0.54260093,0.085670449,333.28305,212.18024,90.860008,130.60118,251.70401,39.741173,0.5,1,5.335,-5.336,0.1235239,0.12743628,0.59622443,0.27988288,0.22704685,0.4037756,0.72011709,0.17672876,276.5791,129.83325,105.32345,187.30513,334.05099,81.981689,7,1,4,0.1235239,0.12743628,0.42857143,2.9853001,25.385227,26.86615,134.26353,20.926258,13.232388,3.185575,0,52.929554,56.605217,196.55031,11.93178,117.44864,55.305454,13.232388,20.000463,0,109.53477,47.792408,166.63008,106.97,0.33549348,6.2479277,3.4190469,10.010834,463.88425,622.51172,54.267685,0,0,0,314.08249,51.341549,67.834602,494.53098,3128,81,202,0.13695435,0,0.44393682,0,0.6,1,4,1,2,1,3,4.180891,0,negative
644,O=C1N2N(Cc3c1cccc3)C(=O)c1c(C2)cccc1,diftalone,Source Mulliner,39.965515,1,1,0,0,2,0,12,0,32,0,2,20,14,48.98045,1.5306391,0,0,16,0,0,12,0,2,2,0,0,1.5790681,-2.5906107,-0.55114716,0.59200048,2.5521197,-2.6299226,-0.46579012,0.68826133,2.572896,-2.2904475,-0.4010995,0.73145634,2.8447764,17.674484,0,0,12,35,2,23,2,0,0,21,0,13.68987,10.743939,9.0330153,10.53517,9.7540197,6.5497246,4.8618073,6.7828231,0,0,0.75268906,9,0,-0.84983861,-0.42622107,0.061234213,2.5904853,-0.96366638,-0.2985155,0.14088883,2.6479802,-0.49500585,-0.21144056,0.16073143,2.8744938,13.648394,5.3252597,2.2032001,9.0063801,3.4291739,1.39345,1.5442221,4,0,1,0,2.5480001,-3.61622,7.489696,0,1,21,1,4,0,0,3.348,-3.348,1.4972049,-1.4972049,0.1827393,0.17740385,4.4170794,77.569283,0,0,0,25.899061,0,28.926888,73.529427,0,0,0,27.133842,0,0.77668059,0.54569888,0.1142595,0.2233194,0.45430112,0.1090599,184.44267,129.59015,27.133842,53.032902,107.88542,25.899061,0.44444445,0.80000001,3.348,-3.348,0.16248506,0.17025089,0.66557592,0.54569888,0.1142595,0.33442408,0.45430112,0.22016458,158.05803,129.59015,27.133842,79.417557,107.88542,52.28371,5,0,4,0.16248506,0.17025089,1,2.7462001,0,16.521151,0,0,60.466732,0,0,141.14548,0,36.879158,7.3041,47.724434,6.0035834,0,12.7423,0,178.02463,10.517568,0,40.619999,0.51481563,5.523562,2.8955331,8.3735094,237.47557,351.11975,27.133842,0,0,0,175.90112,25.899061,27.133842,264.284,716,38,114,0.059981942,0,0.022676105,0,0,0,0,0,0,0,0,0.082658045,1,positive
645,OC1C\C(=C\C=C\2/C3CCC(C(\C=C\C(C(C)C)C)C)C3(CCC/2)C)\C(CC1)C,dihydrotachysterol,Source Mulliner,80.754478,0,0,2,3,1,0,0,0,75,1,2,29,28,78.471611,1.0462881,0,0,28,0,0,46,0,0,1,0,0,1.5616933,-2.8235493,-0.44821665,0.5008356,2.888988,-2.7217119,-0.36765125,0.50937241,2.9956472,-2.5629389,-0.34224081,0.61384529,3.1511648,50.287521,5,0.16129032,0,77,3,31,5,5,0.16129032,74,0,21.181435,19.954922,19.507708,20.181435,13.719069,12.478903,12.220704,13.14172,7,7,0.6161502,15,0,-0.80483013,-0.32095617,0.025597228,3.2142656,-0.87557125,-0.23517622,0.029453347,3.331182,-0.54114062,-0.18422143,0.12038947,3.4519007,23.658689,10.08,5.4375181,21.757544,9.2412024,4.973639,6.9333053,1,1,1,1,6.862,-10.33425,12.405832,0,1,19,1,3,8,1,2.108,-2.108,1.6447027,-1.6447027,0.12755439,0.23802112,170.61543,26.231859,0,0,10.324173,0,0,69.610504,165.92276,0,0,0,0,7.7675405,0.95983833,0.54010165,0.017243104,0.040161658,0.45989838,0.022918552,432.38055,243.30081,7.7675405,18.091713,207.17148,10.324173,0.46666667,0.875,2.108,-2.108,0.18975332,0.32258064,0.88473535,0.13586682,0.081457682,0.11526465,0.86413318,0.033806968,398.54874,61.204235,36.694427,51.923531,389.26804,15.229101,8,0,3,0.18975332,0.32258064,0,7.7209001,25.385227,0,6.4686494,0,26.464777,6.37115,0,70.572739,150.94725,199.95609,12.56658,0,25.385227,26.464777,12.839799,0,221.51997,0,199.95609,20.23,0.3796615,5.9541965,3.6842165,9.407382,450.47229,647.04193,0,0,0,0,392.27948,0,13.566921,398.67499,2428,48,152,0.16889413,0,0.25499037,0,0.7,1,0,0,1,0,1,2.1238844,0,negative
646,ClC(Cl)C(=O)N(C)c1ccc(OC(=O)c2occc2)cc1,diloxanide,Source Mulliner,40.642723,0,0,2,3,2,0,11,0,32,0,2,21,11,58.643284,1.8326026,0,0,14,2,0,11,0,1,4,0,0,1.7293544,-2.4047532,-0.58424121,0.62631625,2.391748,-2.5193095,-0.48713538,0.76710987,2.4132812,-2.0765691,-0.41497973,0.78195941,2.7021174,20.593277,5,0.22727273,11,33,2,22,2,6,0.27272728,20,0,15.405413,12.466796,8.1188021,9.4138489,9.9860706,6.7754416,3.3153841,4.7079082,0,0,0.88189149,12,0,-0.82842761,-0.42386425,0.046702564,2.3068788,-0.99963641,-0.29914641,0.20246729,2.4125452,-0.46792886,-0.20194314,0.27884886,2.6019864,17.355371,8.0222225,4.7333822,14.553857,6.6643023,3.9038517,4.6186333,5,0,1,0,2.6803601,-4.7579002,8.0489578,1,1,11,1,2,4,0,3.619,-3.619,1.9188992,-1.9188992,0.17420311,0.23842147,42.734398,56.821106,4.2653861,11.735882,0,12.949531,14.708499,73.529427,59.163895,0,0,0,29.637598,2.503756,0.80587733,0.53509158,0.10433829,0.19412266,0.46490845,0.089784376,248.25009,164.83467,32.141354,59.799385,143.2148,27.65803,0.5,1,3.619,-3.619,0.22243714,0.15750207,0.52774036,0.59516269,0.29639801,0.47225964,0.40483731,0.17586163,162.57014,183.33955,91.305244,145.47932,124.70992,54.174084,6,1,2,0.22243714,0.15750207,1,3.2653,14.124202,13.004248,28.903076,0,29.311037,42.404533,0,125.76553,0,86.297462,7.9012499,57.231777,10.999887,3.1243138,15.733109,2.7567475,125.76553,13.004248,111.19447,59.75,0.46827638,5.4594316,3.420975,8.4490919,308.04947,372.09906,27.133842,0,0,0,203.07239,70.013489,27.133842,328.151,1055,29,104,0.52023053,1,0.21909268,0,0,0,0,0,0,0,1,0.7393232,0,negative
647,N(CCCN1c2c(cccc2)C(c2c1cccc2)(C)C)(C)C,dimetacrine,Source Mulliner,54.736618,0,0,1,2,1,0,12,0,48,0,1,22,20,57.428204,1.1964209,0,0,20,0,0,26,0,2,0,0,0,1.7910557,-2.677887,-0.49180871,0.54110861,2.6082201,-2.7110357,-0.40497774,0.6430884,2.6975381,-2.3882027,-0.35054842,0.68625247,2.9073625,32.383381,4,0.16666667,12,50,0,24,6,4,0.16666667,38,0,15.742276,14.13455,13.240123,14.587576,10.514874,8.1287966,6.1547008,7.8770099,0,0,0.63844389,9,0,-0.86397702,-0.34148702,-0.0068537625,2.8350708,-0.95435917,-0.25193471,0.11948926,2.9566045,-0.52081901,-0.17691691,0.1426591,3.1252658,16.84375,6.8571429,3.2986112,13.067566,5.2507668,2.5019979,3.1188517,2,0,1,0,5.3920002,-4.4236798,9.252285,0,1,16,1,3,4,0,2.8659999,-2.8670001,1.1885402,-1.1885402,0.053292543,0.25939432,103.36838,34.123089,0,0,0,0,0,97.297905,111.02478,0,0,0,0,0,1,0.60241228,0,0,0.39758775,0,345.81415,208.32268,0,0,137.49147,0,0.44444445,0.80000001,2.8659999,-2.8670001,0.12875088,0.2825253,0.78930295,0.29627565,0,0.21069707,0.70372432,0.21069707,272.95212,102.45631,0,72.86203,243.35783,72.86203,5,0,3,0.12875088,0.2825253,1,4.4157,3.1243138,3.1243138,0,36.879158,6.37115,65.794373,0,141.14548,18.868406,72.165527,9.5188999,0,3.1243138,3.1243138,6.37115,5.513495,160.01389,36.879158,132.44641,6.48,0.46637034,5.5849624,3.0433009,8.6511908,345.81415,461.18695,0,0,0,0,327.30746,0,0,294.44199,973,39,118,0.27465594,0,0.19366683,0,0.2,0,2,1,0,0,1,1.6683228,1,positive
648,OC(=O)\C(=C(\C(O)=O)/C)\C,dimethylfumarate,Source Mulliner,19.102345,0,0,2,2,4,0,0,0,18,4,8,10,4,27.548876,1.530493,0,0,6,0,0,8,0,0,4,0,0,3.8933465,-2.295661,-0.43468297,0.29229361,2.3525829,-2.2792909,-0.36428878,0.30507293,2.4065752,-2.0472043,-0.19800338,0.48248163,2.6104181,10.661656,2,0.22222222,0,17,3,9,2,2,0.22222222,14,0,8.3094015,5.7109237,4,4.309401,4.4641018,2.6054618,1.75,2.1547005,0,0,0.82844597,5,0,-0.71651125,-0.46175992,-0.020872992,2.0290906,-0.87642062,-0.38503018,0.01967028,2.0451875,-0.47558776,-0.2026525,0.16041328,2.2694471,10,4,3.1111112,7.4767003,2.8817635,2.1737134,2.1546082,4,2,1,0,0.162,-0.12194,3.4106901,0,1,1,1,0,2,0,2.688,-2.688,1.2422141,-1.2422141,0.23134522,0.26382321,30.009396,0,0,0,20.648346,29.416998,0,37.495354,0,0,0,0,27.133842,15.535081,0.42127538,0.50027937,0.26628298,0.57872462,0.4997206,0.31244165,67.504753,80.164276,42.668922,92.734268,80.074738,50.065342,0.40000001,0.66666669,2.688,-2.688,0.26264882,0.24181548,0.42127538,0.29384854,0.26628298,0.57872462,0.70615149,0.31244165,67.504753,47.086002,42.668922,92.734268,113.15302,50.065342,3,0,0,0.26264882,0.24181548,1,0.49200001,0,15.490929,47.724434,50.770454,0,6.37115,0,0,0,66.652031,3.3645599,47.724434,0,50.770454,6.37115,0,0,15.490929,66.652031,74.599998,0.68007702,4.1699252,2.234777,6.3362417,160.23901,173.97151,0,0,0,0,63.233978,29.416998,54.267685,144.12599,121,12,42,0.34403965,0,0.00080821442,0,0,0,0,0,0,0,0,0.34484786,1,positive
649,O=C1c2c(cccc2)C(=O)C1C(=O)C(c1ccccc1)c1ccccc1,diphenadione,Source Mulliner,53.554688,0,0,2,3,3,0,18,0,42,0,3,26,20,53.680519,1.2781076,0,0,23,0,0,16,0,0,3,0,0,1.5568303,-2.4103324,-0.64922494,0.69744855,2.5973806,-2.4747589,-0.53807992,0.76749754,2.533716,-2.1404717,-0.49303889,0.85431087,2.8510551,20.365313,4,0.13793103,18,45,3,29,4,4,0.13793103,24,0,18.095648,13.962349,12.737604,15.095648,12.68154,8.4931412,7.8807683,10.94949,0,0,0.72327906,10,0,-0.75821,-0.40241981,0.079350889,2.6790242,-0.86975527,-0.2926622,0.15514676,2.735055,-0.44200757,-0.21605732,0.19305076,2.9630508,19.322235,8.56633,3.8058028,12.814275,5.5788655,2.4464571,2.7495813,3,0,1,0,4.027,-5.7031999,10.097192,0,1,22,1,4,4,0,4.0970001,-4.098,1.7653542,-1.7653542,0.10283915,0.16721469,8.6824656,63.980789,0,25.375559,0,0,0,4.4170794,171.56865,0,0,0,40.700764,0,0.87067848,0.68849403,0.12932155,0.12932155,0.31150597,0,274.02454,216.68649,40.700764,40.700764,98.038811,0,0.5,1,4.0970001,-4.098,0.1093483,0.13909224,0.7900508,0.68849403,0.12932155,0.20994918,0.31150597,0.080627635,248.64899,216.68649,40.700764,66.076324,98.038811,25.375559,5,1,4,0.1093483,0.13909224,1,4.0830002,0,17.062834,23.862217,0,64.877525,0,4.4107962,247.00458,0,0,9.8326998,71.586647,0,4.4107962,17.153095,0,247.00458,17.062834,0,51.209999,0.42228913,5.8579812,3.1490002,9.155097,314.72531,470.60397,40.700764,0,0,0,234.57016,25.375559,40.700764,340.37799,1510,45,140,0.12837167,0,0.037917487,0,0.6,1,1,0,0,0,1,1.7662891,1,positive
650,O=C(Nc1ncccc1)Cc1ccc(cc1)-c1ccccc1,diphenpyramide,Source Mulliner,47.110687,0,0,1,2,2,0,18,0,38,1,3,22,17,52.710621,1.3871217,0,0,19,0,0,16,0,2,1,0,0,1.3434501,-2.3484066,-0.62491298,0.66703516,2.3650947,-2.4221613,-0.53807992,0.77535868,2.4313121,-2.0498879,-0.4684771,0.82349777,2.6592486,20.429312,4,0.16666667,18,40,1,24,2,5,0.20833333,21,0,15.200459,12.068122,10.71266,12.786246,10.809663,7.1637626,5.9778328,8.5075684,0,0,0.69303834,14,0,-0.79110676,-0.38850474,0.077416979,2.4085901,-1.0013494,-0.26386139,0.15715732,2.5420408,-0.4577519,-0.21605732,0.19305076,2.7169051,16.84375,8.7408953,5.2631578,10.952154,5.5549669,3.2895279,2.7654026,3,1,1,0,4.0799999,-4.8958402,8.9248543,0,1,18,1,3,4,0,3.6800001,-3.681,1.5297047,-1.5297047,0.15077055,0.20313424,25.276688,64.151329,11.190562,8.6190128,12.949531,0,0,31.135427,122.54904,0,0,5.6825762,13.566921,0.13689101,0.89048249,0.58616823,0.06565915,0.10951751,0.41383174,0.04385836,262.92206,173.07085,19.386389,32.335918,122.18713,12.949531,0.5,1,3.6800001,-3.681,0.15461956,0.16843249,0.79391986,0.57120818,0.06565915,0.20608015,0.42879182,0.140421,234.41118,168.65378,19.386389,60.846809,126.6042,41.460419,7,0,3,0.15461956,0.16843249,1,3.92977,0,40.055065,23.862217,0,3.185575,18.868406,0,235.30373,0,2.3279202,8.8448696,23.862217,16.78553,0,3.185575,26.70982,247.80098,5.2587838,0,41.990002,0.46637034,5.5849624,3.5651031,8.5719509,295.25797,416.06644,19.249496,0,0,5.6825762,232.43556,24.140093,24.932074,288.35001,1248,29,110,0.13130961,0,0.12474898,0,0.6,1,0,0,0,0,1,0.8560586,1,positive
651,O(C(c1ccccc1)c1ccccc1)C1CCN(CC1)C,diphenylpyraline hydrochloride;diphenylpyraline,Source Mulliner,50.678238,0,0,1,2,2,0,12,0,44,0,2,21,19,55.462444,1.2605101,0,0,19,0,0,23,0,1,1,0,0,1.6011854,-2.7726443,-0.60728818,0.66088349,2.7115705,-2.8121684,-0.49974763,0.76588798,2.703594,-2.5115278,-0.46479684,0.81106061,2.9633653,29.039761,4,0.17391305,12,46,0,23,4,4,0.17391305,34,0,14.493353,12.612092,11.75663,13.208896,10.3265,7.7662878,6.2152143,8.1161566,0,0,0.65515327,10,0,-0.85973853,-0.37387004,0.072626002,2.7104478,-0.95301276,-0.26386139,0.15580922,2.7933431,-0.52109843,-0.20508878,0.18149824,2.9652183,15.879017,8.0222225,4.4875345,12.495752,6.2317691,3.4514163,3.7081261,2,0,1,0,4.4349999,-3.71925,8.7752628,0,1,18,1,3,6,0,3.1570001,-3.158,1.3306574,-1.3306574,0.081909195,0.27358004,73.303894,56.089561,4.9049287,0,0,0,0,45.058395,122.54904,0,0,0,0,2.503756,0.99177504,0.55882341,0.0082249586,0.0082249586,0.44117662,0,301.90582,170.11119,2.503756,2.503756,134.29839,0,0.5,1,3.1570001,-3.158,0.17960088,0.25649145,0.79653418,0.42531472,0.0082249586,0.20346585,0.57468528,0.19524089,242.47263,129.46988,2.503756,61.936951,174.9397,59.433197,5,0,3,0.17960088,0.25649145,1,3.9823,0,3.1243138,17.468536,36.879158,6.37115,32.897186,0,176.43184,44.20546,0,8.6442003,10.999887,3.1243138,0,19.308449,0,214.16866,36.879158,32.897186,12.47,0.48250595,5.523562,3.1135185,8.510644,304.40958,429.51627,2.503756,0,0,0,285.53452,0,2.503756,281.39899,930,29,106,0.11456462,0,0.034109455,0,0,0,0,0,0,0,0,0.14867407,1,positive
652,S(O)(=O)(=O)C(CC(OCC(CCCC)CC)=O)C(OCC(CCCC)CC)=O,docusate sodium,Source Mulliner,69.052132,0,0,3,5,5,0,0,0,66,3,8,28,18,93.418716,1.4154352,0,0,20,0,0,38,0,0,7,0,1,4.6329894,-2.7207096,-0.30925071,0.22712086,2.7256837,-2.6877122,-0.38277477,0.25485954,2.784955,-2.4776707,-0.094761811,0.2906335,2.9406791,53.765865,16,0.5925926,0,65,2,27,8,18,0.66666669,63,0,21.57914,18.631674,14.510225,14.664926,13.187619,11.97707,8.3283939,8.4277468,3,3,0.73734021,17,0,-0.79797477,-0.35528162,-0.047740355,2.7930832,-0.90510362,-0.29608512,-0.0057525993,2.8166161,-0.53365105,-0.14430711,0.015542663,2.9975212,28,15.788927,13.040123,27.693716,15.609679,12.888247,15.43893,7,1,1,0,5.0580001,-5.8926101,11.148978,0,1,0,1,0,16,1,3.983,-3.984,2.603708,-2.603708,0.14007065,0.12084305,136.49236,68.801086,8.701313,4.2653861,0,14.708499,15.33951,17.402626,127.19859,0,0,32.016521,27.133842,15.216393,0.77654588,0.4686051,0.1591495,0.2234541,0.5313949,0.064304613,362.86136,218.96797,74.36676,104.41476,248.30815,30.04801,0.47058824,0.8888889,3.983,-3.984,0.34597036,0.17168675,0.66717046,0.1591495,0.1591495,0.33282954,0.84085053,0.17368005,311.75281,74.36676,74.36676,155.5233,392.90936,81.15654,9,0,0,0.34597036,0.17168675,1,3.5864,22.930752,63.662617,81.083313,41.852516,8.8215923,0,0,0,169.81564,133.30406,10.80736,117.8959,22.930752,8.8215923,2.7759552,0,169.81564,57.343445,141.88721,106.97,0.36172086,5.7548876,3.7760129,9.3178797,467.27612,573.11804,27.133842,0,0,0,312.62888,45.937294,75.158623,422.58301,2411,36,122,0.23889297,0,0.058749579,0,0.8,1,2,1,2,1,3,4.0976424,1,positive
653,Clc1cc2NC(=O)N(c2cc1)C1CCN(CC1)CCCN1c2c(NC1=O)cccc2,domperidone,Source Mulliner,64.007034,0,0,2,3,3,0,12,0,54,2,5,30,21,89.00769,1.6482905,0,0,22,1,0,24,0,5,2,0,0,1.0625759,-2.8006623,-0.57811934,0.60643178,2.7399879,-2.8589849,-0.46548325,0.78695774,2.712209,-2.5285676,-0.41814518,0.81595904,3.01213,35.83297,5,0.14705883,12,58,2,34,4,5,0.14705883,44,0,20.664562,17.36058,13.068549,14.518297,14.597357,10.774612,6.3818808,7.932653,0,0,0.77293301,17,0,-0.85798627,-0.43374196,0.076672778,2.8494663,-1.0391194,-0.30196294,0.21623959,2.8863487,-0.51891184,-0.19946964,0.23550449,3.1157699,21.82526,9.469388,4.5778546,16.923214,7.2739005,3.4931419,4.1032591,7,2,1,0,2.7550001,-4.7969098,11.497571,0,1,26,0,5,7,2,5.2249999,-5.2249999,2.4173291,-2.4173291,0.13561457,0.12656645,120.15041,60.921291,0,17.238026,0,0,34.881084,87.378456,54.091755,0,0,27.133842,0,0.27378201,0.84507942,0.4200224,0.068166524,0.15492058,0.57997763,0.086754054,339.77994,168.87784,27.407623,62.288708,233.19081,34.881084,0.47058824,0.8888889,5.2249999,-5.2249999,0.13205741,0.15502392,0.66313714,0.35509831,0.068166524,0.33686286,0.64490169,0.26869634,266.62665,142.7739,27.407623,135.442,259.29474,108.03437,9,0,5,0.13205741,0.15502392,1,4.5984998,6.2486277,48.805729,3.9819686,73.758316,0,0,3.5006065,123.50229,56.605217,97.90007,11.98354,47.724434,3.1243138,6.2486277,7.4825754,47.048492,180.10751,83.418228,39.148643,67.919998,0.38632196,6.0874629,3.8359675,9.4722414,402.06866,551.04388,27.133842,0,0,11.365152,306.88242,34.881084,38.498993,425.91998,2853,49,166,0.70544726,1,0.74628079,1,0.7,1,0,0,0,0,3,2.1517282,1,positive
654,S1Cc2c(cccc2)\C(\c2c1cccc2)=C\CCN(C)C,dosulepin;dothiepin,Source Mulliner,51.442654,0,0,1,1,1,0,12,0,42,0,1,21,20,53.528042,1.2744772,0,0,19,0,0,21,0,1,0,0,1,1.7133598,-2.6075609,-0.55693126,0.60754043,2.4969435,-2.6599531,-0.43704656,0.71601951,2.5991445,-2.3218937,-0.40710983,0.76078999,2.7829607,27.217346,3,0.13043478,12,44,1,23,6,3,0.13043478,31,0,14.656489,13.489431,11.817472,13.372033,10.25402,8.3942299,5.7051773,7.7828231,0,0,0.67867106,9,0,-0.86319816,-0.35797781,0.049103964,2.6310785,-0.95306075,-0.23692796,0.14157531,2.7866149,-0.51706135,-0.18308842,0.1669939,2.942009,15.879017,7.5130072,3.8548484,12.981449,6.0760036,3.0917277,3.7559679,1,0,1,0,4.8010001,-4.5653601,9.2366171,0,1,18,1,3,3,1,2.8299999,-2.8310001,1.0662268,-1.0662268,0.058965251,0.28891844,79.23893,38.388474,0,0,0,0,0,76.267754,98.03923,19.760618,0,0,0,0,1,0.62262017,0,0,0.37737983,0,311.69501,194.0676,0,0,117.62741,0,0.44444445,0.80000001,2.8299999,-2.8310001,0.13215548,0.28611797,0.67159373,0.43142119,0.10271426,0.32840627,0.56857878,0.22569202,209.33241,134.47183,32.015522,102.3626,177.22318,70.347076,5,0,3,0.13215548,0.28611797,0,4.7593899,0,3.1243138,0,21.625153,9.5567245,67.345108,0,158.78867,18.868406,49.453106,9.1838999,0,3.1243138,4.7363091,9.5567245,0,194.89062,18.439579,98.013916,3.24,0.48250595,5.523562,3.0281317,8.515563,311.69501,435.33606,0,0,0,0,296.74731,0,0,295.44998,882,35,108,0.69604456,1,0.33045951,0,0,0,1,0,0,0,1,2.026504,1,positive
655,O[C@H]1C[C@H](O)C\C(=C\C=C\2/[C@@H]3CC[C@H]([C@@H](\C=C\[C@@H](C(C)C)C)C)[C@]3(CCC/2)C)\C1=C,doxercalciferol,Source Mulliner,80.222893,0,0,2,3,2,0,0,0,74,2,4,30,28,82.678619,1.1172787,0,0,28,0,0,44,0,0,2,0,0,1.5734167,-2.8232276,-0.45917702,0.51984233,2.8889594,-2.7215617,-0.39278674,0.5378468,2.9955864,-2.5627415,-0.36332023,0.63564163,3.1511085,48.101109,5,0.15625,0,76,4,32,5,5,0.15625,72,0,22.051678,19.902134,19.007708,20.051678,14.129753,12.263305,11.746907,12.975053,7,0,0.63518834,15,0,-0.80478621,-0.32340673,0.029916838,3.196445,-0.87889051,-0.26361799,0.037518054,3.3094134,-0.54112804,-0.1975209,0.12730131,3.4356639,24.638672,10.29244,5.5067639,22.109196,9.1998606,4.908639,6.7800503,2,2,1,1,5.9689999,-9.7251701,12.52772,0,1,20,1,3,8,1,3.0880001,-3.0880001,1.963326,-1.963326,0.10707952,0.19933888,153.72444,43.932945,0,0,20.648346,0,0,56.624958,167.26781,0,0,0,0,15.535081,0.92095089,0.52307248,0.033939131,0.079049096,0.47692749,0.045109965,421.55014,239.42786,15.535081,36.183426,218.30573,20.648346,0.46666667,0.875,3.0880001,-3.0880001,0.1353627,0.22020726,0.79242748,0.20422706,0.14103116,0.20757249,0.79577291,0.066541336,362.72067,93.481583,64.554695,95.012901,364.25198,30.458202,8,0,3,0.1353627,0.22020726,0,6.6118002,50.770454,0,12.937299,0,22.05398,9.5567245,0,70.572739,132.07884,198.73087,12.70316,0,50.770454,22.05398,22.494022,0,202.65158,0,198.73087,40.459999,0.37005648,6,3.7081695,9.5065269,457.73358,649.66241,0,0,0,0,384.9295,0,27.133842,412.65799,2654,51,158,0.089913324,0,0.22411907,0,0.8,1,0,0,0,0,1,1.1140324,0,negative
656,OC=1[C@]2(O)[C@H]([C@H](N(C)C)C(=O)C=1C(=O)N)[C@@H](O)[C@H]1C(=C2O)C(=O)c2c(cccc2O)[C@@H]1C,doxycycline;doxycycline hyclate,Source Mulliner,63.339031,0,0,3,4,9,0,6,0,56,8,17,32,19,91.065277,1.6261657,0,0,22,0,0,24,0,2,8,0,0,1.8368248,-2.780942,-0.58869094,0.60747206,2.8449275,-2.8942716,-0.62365401,0.53363109,2.7799692,-2.5519736,-0.41313168,0.75749046,3.0677557,30.430967,2,0.057142857,6,59,5,35,4,2,0.057142857,48,0,23.858925,17.604179,13.118802,14.281574,14.866709,10.0157,6.809401,8.2598724,6,0,0.81553572,11,0,-0.84914869,-0.45160326,0.089916371,3.1374452,-1.3705221,-0.38735965,0.056638032,3.1106505,-0.52298272,-0.24025637,0.2105241,3.3736348,25.103674,8.5872574,3.3703513,19.826143,6.7271857,2.6252315,4.167942,10,7,1,1,-0.833,-2.6391201,10.952394,0,1,21,0,4,2,2,7.1059999,-7.1059999,3.622884,-3.622884,0.070448108,0.10784426,53.393173,48.503399,10.667059,34.155064,51.620865,12.949531,0,60.940823,43.257484,0,0,0,40.700764,45.488819,0.6246736,0.47398257,0.21457437,0.3753264,0.52601743,0.16075204,250.91701,190.38789,86.189583,150.75998,211.28909,64.570396,0.45454547,0.83333331,7.1059999,-7.1059999,0.086687304,0.11398818,0.40389088,0.35921505,0.21457437,0.59610909,0.64078498,0.38153476,162.23367,144.28841,86.189583,239.44331,257.38855,153.25372,6,0,4,0.086687304,0.11398818,0.53125,-0.34760001,109.05286,19.75832,58.175049,50.770454,39.054958,82.652382,4.4107962,52.929554,0,38.569443,10.97749,71.586647,79.279991,59.592045,43.334,32.897186,52.929554,16.634007,99.120392,181.62,0.3597711,6.129283,3.1767395,9.7729616,401.67697,544.96692,13.566921,0,0,17.742489,200.62627,29.86657,126.27785,444.44,2336,76,184,0.094481163,0,0.33412051,0,0,0,0,0,0,0,0,0.42860168,1,positive
657,O(CCN(C)C)c1ccc(cc1)/C(=C(\CC)/c1ccccc1)/c1cc(O)ccc1,droloxifene,Source Mulliner,67.800995,0,0,2,3,3,0,18,0,58,1,4,29,26,74.670013,1.2874141,0,0,26,0,0,29,0,1,2,0,0,1.6358484,-2.5950851,-0.58498955,0.6437906,2.4974842,-2.7039781,-0.48005503,0.74081153,2.579587,-2.3192677,-0.44254842,0.79926884,2.7593865,35.599003,8,0.25806451,18,60,1,31,5,8,0.25806451,41,0,20.639618,17.42955,16.126873,18.35516,14.079719,10.04114,8.1140785,11.031171,0,0,0.6619392,14,0,-0.8587606,-0.38068542,0.070618793,2.7033567,-0.96180797,-0.26386139,0.14639165,2.8589604,-0.5169329,-0.19764099,0.17675684,3.0040689,23.658689,12.142772,7,17.723438,8.9959211,5.1434999,5.4978848,3,1,1,1,6.427,-6.4684901,12.032758,0,1,19,1,3,8,1,3.8759999,-3.8789999,1.8446417,-1.8446417,0.11780801,0.19505891,68.642342,95.849121,0,0,10.324173,0,0,115.241,129.04181,0,0,0,0,10.271297,0.95203328,0.59285527,0.023921797,0.047966745,0.40714476,0.024044946,408.77429,254.55411,10.271297,20.595469,174.81564,10.324173,0.5,1,3.8759999,-3.8789999,0.11609907,0.20881671,0.77824134,0.40525007,0.023921797,0.22175866,0.59474993,0.19783688,334.15329,174.00212,10.271297,95.216469,255.36763,84.945168,7,0,3,0.11609907,0.20881671,0.1724138,5.51899,36.385113,3.1243138,0,42.551411,9.5567245,65.794373,0,232.54697,18.868406,43.81287,12.01848,0,39.50943,3.185575,20.043581,3.185575,248.2298,39.365837,99.120392,32.700001,0.3796615,5.9541965,3.5790138,9.4326029,429.36975,585.43591,2.503756,0,0,0,388.84402,0,16.070677,387.52298,2330,43,144,0.79643935,1,0.52569687,1,1,1,0,0,0,0,3,2.3221362,1,positive
658,O=C1C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](OC(=O)CC)[C@]4(CC[C@@H]3[C@]2(C[C@H]1C)C)C,dromostanolone propionate,Source Mulliner,66.890549,0,0,2,2,2,0,0,0,62,0,2,26,21,74.246056,1.197517,0,0,23,0,0,36,0,0,3,0,0,1.5509207,-2.9869878,-0.39752507,0.24617371,2.9806411,-2.9117885,-0.2998518,0.27315369,3.056123,-2.7333546,-0.18176314,0.41207808,3.2330837,43.18745,2,0.068965517,0,65,2,29,3,3,0.10344828,63,0,18.689871,17.052807,15.828063,15.982763,12.291697,11.014525,10.166451,10.320499,8,0,0.67617542,13,0,-0.79959857,-0.38105419,-0.052725114,3.4044888,-0.85158074,-0.28673828,-0.017228667,3.4838958,-0.5419448,-0.19257933,0.06350448,3.6241426,19.322235,6.8052931,2.9512141,17.981146,6.3140187,2.732311,4.3666654,3,0,1,1,5.0879998,-5.5682201,10.311576,0,1,20,1,4,2,1,1.5700001,-1.5700001,1.555882,-1.555882,0.16850065,0.2000982,166.69113,9.1703148,8.458519,0,0,14.708499,0,60.909191,74.990707,0,0,0,27.133842,2.503756,0.8783592,0.45406735,0.081295565,0.1216408,0.54593265,0.040345233,320.21988,165.53751,29.637598,44.346096,199.02847,14.708499,0.46153846,0.85714287,1.5700001,-1.5700001,0.41974524,0.36305732,0.84170341,0.081295565,0.081295565,0.15829657,0.91870445,0.077001005,306.85641,29.637598,29.637598,57.709545,334.92838,28.071947,7,1,4,0.41974524,0.36305732,0.15384616,5.1659999,0,13.433075,65.19297,0,22.05398,0,0,0,169.81564,133.30406,10.1452,58.724319,0,22.05398,6.4686494,0,169.81564,13.433075,133.30406,43.369999,0.42228913,5.8579812,3.3297336,9.1084957,364.56598,533.2019,27.133842,0,0,0,279.41147,25.670774,27.133842,360.53799,1542,53,150,0.24829979,0,0.23872742,0,0.9,1,0,0,0,0,1,1.3870273,0,negative
659,O1C2(C3C(C4C5C(CCC24C)C2(C(=CC(=O)CC2)C2C5C2)C)C3)CCC1=O,drospirenone,Source Mulliner,64.649788,0,0,2,2,2,0,0,0,57,0,2,27,22,70.474022,1.2363864,0,0,24,0,0,30,0,0,3,0,0,1.2919853,-2.9271715,-0.46206766,0.43682534,3.0883272,-2.866739,-0.38854471,0.49262026,3.1328232,-2.675406,-0.30520296,0.60909516,3.3369238,36.628208,0,0,0,63,3,33,2,0,0,60,0,18.34457,16.500401,15.275657,15.637464,12.889431,11.357555,10.541059,10.972929,10,10,0.71857148,12,0,-0.79027712,-0.40052107,0.010941627,3.4442563,-0.86598295,-0.30773869,0.042971194,3.5101125,-0.53804278,-0.22501861,0.14322335,3.6703389,16.76033,4.8305588,1.625,15.170792,4.3549566,1.4606613,2.4469681,3,0,1,0,3.381,-5.82022,10.091369,0,1,29,1,7,0,1,2.9289999,-2.9289999,1.4600294,-1.4600294,0.17998956,0.21075535,141.09882,4.2653861,0,8.458519,0,14.708499,0,64.462784,39.703896,0,0,0,27.133842,2.503756,0.85332155,0.44256884,0.098028839,0.14667843,0.55743116,0.048649594,257.98941,133.80428,29.637598,44.346096,168.53122,14.708499,0.5,1,2.9289999,-2.9289999,0.22499147,0.19460566,0.82534432,0.20342854,0.098028839,0.17465569,0.79657149,0.076626852,249.53088,61.50367,29.637598,52.804615,240.83183,23.167019,6,1,7,0.22499147,0.19460566,0,4.3059001,0,13.433075,58.724319,0,30.875572,3.185575,0,17.643185,150.94725,66.652031,9.9492998,58.724319,0,30.875572,3.185575,0,168.59042,13.433075,66.652031,43.369999,0.43825299,6.044394,3.1641955,9.2419748,302.33551,510.04111,27.133842,0,0,0,218.76167,25.670774,27.133842,366.50098,1533,62,182,0.85292858,1,0.19579837,0,0.4,0,1,0,0,0,1,2.4487269,0,negative
660,OC1CCC2C3C(CCC12C)C1(CC(C)C(=O)CC1CC3)C,drostanolone,Source Mulliner,58.141376,0,0,2,2,2,0,0,0,54,1,3,22,19,62.325363,1.1541734,0,0,20,0,0,32,0,0,2,0,0,1.633181,-2.9871275,-0.49452356,0.40832001,2.978852,-2.9120255,-0.42232797,0.4039031,3.0550921,-2.7333138,-0.32408625,0.57559544,3.2320566,35.940624,0,0,0,57,1,25,3,0,0,56,0,15.698306,14.476418,13.620955,13.698306,10.359844,9.5681143,9.1057911,9.2051439,8,8,0.66683406,10,0,-0.80509394,-0.37843996,-0.0045672804,3.3618796,-0.88367891,-0.30345342,-0.0072314795,3.4427705,-0.54208952,-0.22343026,0.12717149,3.58184,15.5232,4.9970255,2.0424616,14.877172,4.7789783,1.9503583,3.2317133,2,1,1,0,4.0240002,-4.7483802,8.7877541,0,1,20,1,4,0,0,1.25,-1.25,1.31636,-1.31636,0.15937893,0.29721254,136.66289,9.1703148,8.458519,0,10.324173,0,0,60.909191,56.243034,0,0,0,13.566921,7.7675405,0.89555144,0.45689708,0.070386931,0.10444858,0.54310292,0.034061644,271.44394,138.48668,21.334461,31.658634,164.61591,10.324173,0.5,1,1.25,-1.25,0.35839999,0.54400003,0.85146254,0.070386931,0.070386931,0.14853744,0.92961305,0.078150511,258.08051,21.334461,21.334461,45.022083,281.76813,23.68762,5,1,4,0.35839999,0.54400003,0,4.2051001,25.385227,5.6876111,30.330866,0,22.05398,0,0,0,150.94725,99.978043,8.7287798,23.862217,25.385227,22.05398,6.4686494,0,150.94725,5.6876111,99.978043,37.299999,0.47938794,5.643856,2.9785144,8.6476908,303.1026,456.59634,13.566921,0,0,0,234.19452,8.458519,27.133842,304.474,908,47,132,0.43290821,0,0.14160669,0,0.4,0,0,0,0,0,0,0.9745149,0,negative
661,O(CC)c1cc(ccc1OCC)\C=C/1\NCCc2cc(OCC)c(OCC)cc\12,drotaverine,Source Mulliner,67.218582,0,0,3,4,4,0,12,0,60,1,5,29,24,82.79425,1.3799042,0,0,24,0,0,31,0,1,4,0,0,1.6033574,-2.5572472,-0.51415652,0.39874378,2.4965835,-2.6363573,-0.47777697,0.50806844,2.5537527,-2.2628658,-0.2735334,0.62702018,2.7971585,42.213417,9,0.29032257,12,62,1,31,3,9,0.29032257,49,0,20.639618,17.839735,15.706742,17.104084,14.193733,10.476816,7.9020653,9.6524916,0,0,0.68997586,15,0,-0.82426721,-0.40472817,-0.068831883,2.7124085,-1.1196753,-0.32473108,0.074104503,2.8419969,-0.51608485,-0.18916675,0.090864897,3.0006006,23.658689,12.142772,6.2571902,19.014368,9.6783209,4.9567761,6.3457642,5,1,1,0,4.9404802,-5.1588802,11.596,0,1,18,1,3,10,1,3.3889999,-3.3929999,2.0764811,-2.0764811,0.061494552,0.16489093,88.138054,119.52058,42.453091,0,0,0,0,151.59216,12.254904,0,0,0,0.13689101,10.015024,0.97606307,0.41026783,0.023936948,0.023936948,0.58973217,0,413.95877,173.99898,10.151916,10.151916,250.11172,0,0.46666667,0.875,3.3889999,-3.3929999,0.11802892,0.25611553,0.78362155,0.2025176,0.023936948,0.21637847,0.79748243,0.19244152,332.34229,85.889877,10.151916,91.768425,338.22083,81.616508,8,1,3,0.11802892,0.25611553,1,4.9251699,62.010303,0,0,102.14462,9.5567245,18.868406,0,90.972672,17.643185,154.27777,11.71377,0,43.99955,18.01075,30.530437,2.7567475,107.08433,119.7878,133.30406,48.950001,0.3796615,5.9541965,3.6281934,9.4263477,424.11069,576.12885,10.015024,0,0,5.6825762,383.9859,0,15.6976,397.51498,2364,46,144,0.4322128,0,0.37957782,0,0.4,0,0,0,1,0,0,2.2117906,0,negative
662,Clc1ccc(OC(C(Oc2ccc(Cl)cc2)=O)(C)C)cc1,dulofibrate,Source Mulliner,44.261101,0,0,2,3,2,0,12,0,35,0,2,21,17,55.467049,1.5847728,0,0,16,2,0,14,0,0,3,0,0,1.7815394,-2.5082493,-0.62537003,0.66189432,2.5798171,-2.6093049,-0.50264019,0.80591482,2.5294328,-2.292166,-0.42177466,0.85431087,2.7893739,20.934898,4,0.18181819,12,36,1,22,4,5,0.22727273,23,0,15.457819,13.111334,9.6188021,11.043606,9.8650103,7.0472484,4.8927345,6.5546613,0,0,0.82124329,13,0,-0.76353902,-0.37796107,0.020590937,2.4167111,-0.95777255,-0.26386139,0.16445385,2.5102437,-0.51292419,-0.21019021,0.20227689,2.6760104,17.355371,7.5130072,5.2897959,15.03757,6.4602771,4.5220752,4.6260414,3,0,1,0,5.0897398,-5.69876,8.4642448,0,1,12,1,2,4,1,2.7179999,-2.7190001,1.3687903,-1.3687903,0.21866097,0.24020238,34.631809,51.040127,0,0,0,14.708499,0,135.53459,59.163895,0,0,0,16.070677,2.503756,0.89388627,0.67996377,0.059219625,0.10611375,0.32003623,0.046894126,280.37042,213.27292,18.574432,33.282932,100.38043,14.708499,0.46153846,0.85714287,2.7179999,-2.7190001,0.24245769,0.2096359,0.89388627,0.56041986,0.059219625,0.10611375,0.43958017,0.046894126,280.37042,175.77756,18.574432,33.282932,137.87579,14.708499,7,0,2,0.24245769,0.2096359,1,4.7564001,21.999775,7.7454643,23.862217,0,0,0,7.0012131,141.14548,0,155.43617,8.3246002,23.862217,21.999775,0,17.48807,0,141.14548,7.7454643,144.94931,35.529999,0.46827638,5.4594316,3.3835933,8.4638863,313.65335,395.974,16.070677,0,0,0,270.40527,17.212255,16.070677,325.19098,1022,29,106,0.20363712,0,0.040082905,0,0.1,0,0,0,0,0,0,0.34372002,1,positive
663,O(C(c1ccccc1)c1ccccc1)C1CCN(CC1)CCCC(=O)c1ccc(cc1)C(C(O)=O)(C)C,ebastine,Source Mulliner,85.299339,0,0,3,4,5,0,18,0,74,2,7,37,30,98.749771,1.3344564,0,0,32,0,0,37,0,1,4,0,0,1.1367236,-2.7916517,-0.6480006,0.67806786,2.7282231,-2.8299809,-0.53807992,0.74055815,2.7197809,-2.5285027,-0.48246714,0.83856565,2.9828336,46.260658,11,0.27500001,18,77,2,40,4,11,0.27500001,57,0,26.252502,21.806524,19.687351,21.968044,17.841373,13.192078,11.140135,14.068082,0,0,0.68786991,20,0,-0.85753232,-0.38858646,0.079495922,2.8933761,-0.95315522,-0.27123794,0.16005325,2.9586139,-0.52379185,-0.21605732,0.19305076,3.1426659,29.969999,14.578512,8.4930611,23.266462,11.233226,6.5089312,7.0637145,5,1,1,1,7.4489999,-6.3365998,14.833989,0,1,24,0,4,13,3,5.6900001,-5.6919999,2.5769439,-2.5769439,0.10463566,0.14126863,122.60223,73.151108,4.9049287,8.458519,10.324173,14.708499,0,83.417236,171.56865,0,0,0,27.133842,10.271297,0.88141876,0.5553059,0.071039438,0.11858121,0.4446941,0.047541782,464.10266,292.39102,37.40514,62.437809,234.14944,25.032671,0.5,1,5.6900001,-5.6919999,0.11581723,0.14230499,0.77155954,0.40946409,0.071039438,0.22844048,0.59053594,0.15740106,406.25732,215.59941,37.40514,120.28316,310.94107,82.878021,10,1,4,0.11581723,0.14230499,0.35135135,6.3778,0,16.557388,41.330753,80.703964,36.604515,0,0,247.00458,81.942268,66.652031,14.60533,58.724319,3.1243138,25.385227,25.679598,0,322.47821,68.751808,66.652031,66.839996,0.32120815,6.321928,4.1783228,10.077241,526.54047,726.37427,16.070677,0,0,0,430.01953,23.167019,43.204517,499.651,5490,58,190,0.34299576,0,0.8081907,1,0.8,1,3,1,4,1,4,6.9511867,1,positive
664,Oc1c(cccc1N=NC=1C(=O)N(NC=1C)c1cc(C)c(cc1)C)-c1cc(ccc1)C(O)=O,eltrombopag olamine;eltrombopag,Source Mulliner,66.277443,0,0,4,6,6,0,18,0,55,4,10,33,23,87.770882,1.5958343,0,0,25,0,0,22,0,4,4,0,0,1.3087277,-2.3897874,-0.57516313,0.63572454,2.4245586,-2.497227,-0.46920672,0.71305621,2.4843953,-2.0758209,-0.40072849,0.8223784,2.7376866,28.606554,5,0.1388889,18,58,4,36,2,5,0.1388889,36,0,23.697941,18.326067,14.773502,16.999271,15.756927,10.226913,7.8034182,10.647867,0,0,0.75405037,17,0,-0.83829939,-0.44919363,0.070165902,2.5837173,-1.1789674,-0.30752015,0.15206264,2.7162254,-0.48108014,-0.19981878,0.20482157,2.8822424,26.074074,11.372781,5.8775511,17.767118,7.6487064,3.9153049,4.1180449,8,3,1,1,5.7779999,-6.81634,12.356156,0,1,24,1,4,5,1,5.1750002,-5.1750002,2.6141701,-2.6141701,0.11276045,0.13660543,49.505104,49.353413,15.158071,15.318564,20.648346,27.65803,0,124.14317,61.274521,18.842079,3.8753545,0,27.133842,15.535081,0.78766197,0.58538133,0.099590063,0.21233805,0.41461864,0.11274799,337.47028,250.80405,42.668922,90.975296,177.64153,48.306377,0.47058824,0.8888889,5.1750002,-5.1750002,0.12251208,0.12560387,0.75849986,0.46459115,0.10863522,0.24150014,0.53540885,0.13286492,324.97592,199.05203,46.544277,103.46967,229.39355,56.925388,9,0,4,0.12251208,0.12560387,0.36363637,5.24084,46.275246,13.004248,23.862217,25.385227,33.418941,38.839512,0,182.80299,0,110.73497,12.42558,47.724434,58.711243,46.275246,20.313648,11.884645,176.43184,13.004248,99.978043,114.59,0.3512581,6.1699252,3.8487618,9.7791605,428.44559,586.79767,32.409,0,0,9.4210396,292.60971,27.65803,82.5308,442.47498,3489,56,176,0.31077394,0,0.47964996,0,0.7,1,3,1,4,1,3,6.4904237,1,positive
665,S=C1N(C(C)(C)C(=O)N1c1cc(C(F)(F)F)c(cc1)C#N)c1cc(F)c(cc1)C(=O)NC,enzalutamide,Source Mulliner,58.760689,0,0,3,5,4,0,12,0,48,1,5,32,21,93.839531,1.9549903,0,0,21,0,4,16,0,4,2,0,1,1.7857504,-2.5402319,-0.53436446,0.59327745,2.6557939,-2.6324255,-0.47347847,0.63938665,2.587697,-2.2889354,-0.28391096,0.75995332,2.9568725,30.639313,3,0.088235296,12,50,3,34,4,6,0.17647059,34,1,24.007708,17.858841,12.464102,14.1459,14.83879,9.5678654,5.4760675,7.251585,0,0,0.872383,15,0,-0.83986413,-0.44551605,0.018227443,2.7193513,-1.1607237,-0.32876334,0.24117009,2.7650471,-0.507397,-0.19857061,0.19554712,3.0199599,26.602076,9.9323606,5.0347223,19.32551,7.1355681,3.588659,4.3093281,6,1,1,0,3.7797599,-7.5511298,11.263069,0,1,17,1,3,4,1,5.7750001,-5.7750001,2.5633841,-2.5633841,0.16332725,0.13847408,81.49334,59.216991,40.405357,8.6190128,0,25.899061,9.0455017,111.02478,0,0,53.468395,11.908636,27.133842,0.13689101,0.8269555,0.4754796,0.091465399,0.17304452,0.5245204,0.081579119,354.22787,203.67255,39.179367,74.123932,224.67926,34.944565,0.46666667,0.875,5.7750001,-5.7750001,0.20155844,0.12640692,0.50416452,0.46636954,0.26175597,0.49583551,0.53363043,0.23407954,215.95978,199.77023,112.12364,212.39204,228.58157,100.26839,8,0,3,0.20155844,0.12640692,1,4.3039842,24.259378,10.802089,32.983234,47.661102,33.418941,32.897186,7.7595162,105.85911,0,177.19801,11.27092,47.724434,90.899811,41.139912,26.158472,5.513495,105.85911,10.802089,144.74124,108.53,0.35236704,6.0874629,3.6008008,9.7180605,428.35181,532.38428,76.260841,0,0,5.6825762,273.29294,59.365192,81.94342,464.44299,2840,61,174,0.4206816,0,0.48027486,0,0.9,1,3,1,1,0,2,3.8009565,1,positive
666,Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)CSCC(F)(F)F,epithiazide,Source Mulliner,43.993725,0,0,2,4,4,0,6,0,35,3,7,24,14,85.987213,2.4567776,0,0,10,1,3,11,0,3,4,0,3,2.0102503,-2.6299052,-0.40980834,0.47592181,2.6159055,-2.8014565,-0.42081693,0.53960842,2.5524552,-2.3006432,-0.28408927,0.61545974,2.9395142,31.946278,4,0.16,6,36,0,25,6,5,0.2,30,0,18.336498,14.798629,5.6462646,6.2151785,10.79446,10.654021,2.4165022,3.0614614,1,1,1.1061145,12,0,-0.88611001,-0.38471463,0.01354348,2.5841749,-1.3482854,-0.44469568,0.24218501,2.5876966,-0.49686942,-0.16170406,0.21378277,2.8682177,20.313601,6.9575,5.25,22.558647,7.7621632,5.8765998,7.2959957,7,4,1,0,0.90075999,-4.0846601,8.4469166,0,1,11,1,2,4,0,7.336,-7.336,2.1835318,-2.1835318,0.1826462,0.17519161,63.007088,27.82716,26.880259,0,0,0,17.414705,31.551292,29.581947,34.546043,64.530273,32.016521,0,0.13689101,0.84864336,0.5873819,0.098180704,0.15135665,0.41261813,0.053175941,277.92407,192.36298,32.153416,49.568119,135.12921,17.414705,0.5,1,7.336,-7.336,0.19724646,0.13331516,0.31615397,0.59143609,0.40071103,0.683846,0.40856394,0.28313497,103.53796,193.69069,131.22974,223.95422,133.8015,92.724495,6,0,2,0.19724646,0.13331516,1,1.3128,47.69643,122.11364,16.834627,34.467129,0,3.1014678,3.5006065,35.286369,0,119.00527,8.3938398,96.343376,44.880341,27.265982,7.0537477,52.058933,35.286369,34.467129,84.649673,118.36,0.42571631,5.643856,3.3846073,8.8612423,327.49219,385.00534,64.033043,0,0,33.892902,180.88858,31.401779,97.925949,425.85999,1372,38,130,0.16096891,0,0.17206289,0,0,0,1,0,1,0,0,2.3330319,1,positive
667,O[C@@H]1C\C(=C\C=C\2/[C@@H]3CC[C@H]([C@@H](\C=C\[C@@H](C(C)C)C)C)[C@]3(CCC/2)C)\C(CC1)=C,ergocalciferol,Source Mulliner,79.420891,0,0,2,3,1,0,0,0,73,1,2,29,28,77.036263,1.0552913,0,0,28,0,0,44,0,0,1,0,0,1.5619284,-2.8232358,-0.44314665,0.48214686,2.8889542,-2.7213964,-0.34292528,0.56769288,2.9955969,-2.5627382,-0.32127428,0.64515173,3.1511059,48.101109,5,0.16129032,0,75,4,31,5,5,0.16129032,71,0,21.181435,19.584677,19.137465,20.181435,13.719069,12.161736,11.903537,13.14172,6,0,0.61867744,15,0,-0.80479836,-0.33054909,0.021282019,3.1906662,-0.87517804,-0.22474729,0.054075029,3.3091965,-0.54112828,-0.16830076,0.12335946,3.4305403,23.658689,10.08,5.4375181,21.147234,8.9723091,4.8250856,6.5427418,1,1,1,1,6.6300001,-10.12308,12.361904,0,1,20,1,3,8,1,2.408,-2.408,1.657849,-1.657849,0.12654312,0.23612158,153.55389,34.76263,0,0,10.324173,0,0,71.819046,169.47635,0,0,0,0,7.7675405,0.95958996,0.55631208,0.017349737,0.040410019,0.44368792,0.023060283,429.61194,249.06294,7.7675405,18.091713,198.6407,10.324173,0.46666667,0.875,2.408,-2.408,0.16611296,0.28239202,0.83914304,0.19145264,0.12684095,0.16085699,0.80854738,0.034016032,375.68738,85.714043,56.787155,72.016258,361.98959,15.229101,8,0,3,0.16611296,0.28239202,0,7.6409998,25.385227,0,6.4686494,0,22.05398,9.5567245,0,70.572739,150.94725,198.73087,12.56418,0,25.385227,22.05398,16.025373,0,221.51997,0,198.73087,20.23,0.3796615,5.9541965,3.6842165,9.407382,447.70364,641.1402,0,0,0,0,392.27948,0,13.566921,396.659,2428,48,152,0.33398804,0,0.19460109,0,0.7,1,0,0,2,1,2,3.2285891,0,negative
668,O1[C@@H]2[C@H](CC(=O)C[C@@H]3O[C@H]4[C@@H](O[C@H]5[C@H]6O[C@]7(O[C@@H]4[C@@H]5O[C@@H]6C7)CC[C@@H]4O[C@@H](CC[C@@H]5O[C@H](C2)C(=C)[C@@H](C5)C)C(C4)=C)CC3)[C@@H](OC)[C@H]1C[C@H](O)CN,eribulin mesylate,Source Mulliner,119.66279,0,0,3,5,12,0,0,0,111,2,14,52,38,156.17336,1.4069672,0,0,40,0,0,59,0,1,11,0,0,0.98820472,-2.8018844,-0.54084098,0.56073427,2.9669499,-2.9137673,-0.52897334,0.54420084,2.8559186,-2.5831857,-0.40638685,0.66425163,3.1674409,82.041214,4,0.06666667,0,119,3,60,6,4,0.06666667,116,0,35.88781,30.813061,25.706013,26.523851,25.095621,20.172823,14.950222,15.695875,19,0,0.74899238,16,0,-0.83272946,-0.373671,0.052361619,3.5092919,-1.3634136,-0.33655381,0.068589672,3.5023751,-0.53494889,-0.23340409,0.15097415,3.7161334,37.57,15.0638,7.1382785,35.798027,14.339436,6.7904921,9.8716059,12,3,0,2,3.655,-5.2385602,18.800592,0,1,51,0,8,16,4,8.4320002,-8.4320002,4.7747774,-4.7747774,0.043946136,0.081773669,231.15559,152.05809,50.221188,1.1085443,10.324173,0,0,65.326271,63.350212,0,0,0,13.566921,36.952465,0.90250421,0.28714368,0.080952317,0.097495787,0.71285635,0.016543467,563.21991,179.19588,50.519386,60.843559,444.86761,10.324173,0.3125,0.45454547,8.4320002,-8.4320002,0.066413663,0.11740987,0.59405231,0.1595014,0.1595014,0.40594766,0.84049857,0.24644625,370.72638,99.539001,99.539001,253.33711,524.52448,153.79811,11,1,9,0.066413663,0.11740987,0.36538461,3.438,58.282413,5.6876111,226.35959,18.439579,8.8215923,41.755016,0,0,245.28928,97.527603,18.62632,122.86121,25.385227,8.8215923,109.86954,32.897186,245.28928,24.12719,132.91147,146.39,0.26202014,6.9068904,3.8228486,11.17414,624.06348,974.51996,36.100727,0,0,0,493.8642,9.5670633,67.410133,729.90796,9767,102,304,0.89154518,1,0.91069609,1,0.2,0,4,1,4,1,4,7.0022411,1,positive
669,O(C(=O)C)[C@H]1Cc2c(N(c3c1cccc3)C(=O)N)cccc2,eslicarbazepine acetate,Source Mulliner,45.194687,0,0,1,1,2,0,12,0,38,1,3,22,15,59.179489,1.557355,0,0,17,0,0,16,0,2,3,0,0,1.9060693,-2.4608073,-0.54480773,0.59641182,2.5341649,-2.5339248,-0.42879036,0.72533947,2.6351089,-2.2168465,-0.40195554,0.73466158,2.8134797,22.643312,2,0.083333336,12,40,2,24,2,3,0.125,26,0,15.68987,12.152568,9.9032593,11.405413,10.575387,7.0127478,5.2051773,7.0268402,1,0,0.74512386,8,0,-0.80053973,-0.43484434,0.062052932,2.6709323,-1.3705726,-0.30485865,0.14188807,2.7902043,-0.50261039,-0.19551978,0.176478,2.9634004,16.84375,7.2664361,3.5916824,11.586589,4.9010596,2.3880553,2.5812073,5,2,1,0,2.428,-3.8250101,8.3174047,0,1,17,1,3,1,0,4.152,-4.152,1.8812703,-1.8812703,0.17279822,0.18673599,50.984459,56.692505,0,17.238026,0,14.708499,17.440542,26.718348,73.529427,0,0,13.566921,13.566921,9.1548758,0.76690179,0.4650417,0.12359896,0.23309822,0.5349583,0.10949927,225.16277,136.53648,36.288715,68.437759,157.06403,32.14904,0.375,0.60000002,4.152,-4.152,0.16618498,0.19267823,0.69148314,0.47256398,0.12359896,0.30851686,0.52743602,0.18491791,203.01981,138.74503,36.288715,90.580711,154.8555,54.291996,5,0,3,0.16618498,0.19267823,0.36363637,3.1591699,36.0215,12.57542,34.862103,0,6.37115,18.868406,0,141.14548,6.4686494,62.701725,8.29284,58.724319,0,3.1243138,12.839799,38.410683,160.01389,12.57542,33.326015,72.629997,0.46637034,5.5849624,2.8339336,8.6864662,293.60052,397.68692,27.133842,0,0,17.742489,197.95959,34.652798,44.876331,296.32599,908,40,116,0.013024786,0,0.13456164,0,0,0,0,0,0,0,0,0.14758644,1,positive
670,O(C(=O)C)c1cc2CC[C@H]3[C@@H]4CC[C@H](O)[C@]4(CC[C@@H]3c2cc1)C,estradiol acetate,Source Mulliner,54.942619,0,0,2,2,2,0,6,0,49,1,3,23,19,61.7159,1.2595081,0,0,20,0,0,26,0,0,3,0,0,1.4644189,-2.8853319,-0.49279213,0.53320277,2.9270797,-2.8038101,-0.4201979,0.51692671,3.0056007,-2.6303492,-0.37739009,0.64806056,3.1789644,31.297382,1,0.03846154,6,52,1,26,3,2,0.07692308,45,0,16.189871,14.047803,12.784093,13.482763,10.987019,8.9813976,8.1108255,9.0158215,5,0,0.69941753,12,0,-0.80335838,-0.41831952,0.027756874,3.1250448,-0.91095483,-0.32236725,0.05133241,3.2221277,-0.53566158,-0.21507701,0.12983298,3.3609958,16.467455,6.0637498,2.7085257,14.191137,5.1882439,2.3049114,3.2011774,3,1,1,0,4.092,-4.9338598,8.9502029,0,1,20,1,4,1,0,2.22,-2.22,1.4982027,-1.4982027,0.17620836,0.26113868,108.32079,30.424992,0,0,10.324173,14.708499,0,81.134766,31.002581,0,0,0,16.070677,7.7675405,0.83696336,0.45362383,0.079525933,0.16303664,0.54637617,0.083510712,250.88312,135.97557,23.838217,48.870888,163.77844,25.032671,0.5,1,2.22,-2.22,0.29684684,0.3063063,0.82060015,0.21691121,0.079525933,0.17939983,0.7830888,0.099873893,245.9782,65.020012,23.838217,53.775818,234.73401,29.937601,6,0,4,0.29684684,0.3063063,0.43478259,3.8288701,36.385113,7.7454643,30.330866,0,15.192742,18.868406,4.4107962,52.929554,94.342026,71.895454,8.8374796,23.862217,36.385113,8.8215923,22.494022,0,166.13998,7.7454643,66.652031,46.529999,0.46357921,5.7004399,3.2822671,8.732482,299.75403,449.55261,13.566921,0,0,0,229.05309,17.212255,27.133842,314.42499,1152,43,132,0.22109853,0,0.26873496,0,0.5,1,0,0,0,0,1,0.98983347,1,positive
671,Oc1cc2CC[C@H]3[C@@H]4CC[C@H](OC(=O)CCC5CCCC5)[C@]4(CC[C@@H]3c2cc1)C,estradiol cypionate,Source Mulliner,72.170547,0,0,2,3,2,0,6,0,65,1,3,29,25,78.370285,1.2056967,0,0,26,0,0,36,0,0,3,0,0,1.1966935,-2.8850751,-0.53641564,0.57207286,2.9308689,-2.803349,-0.44447377,0.64783257,3.007792,-2.63064,-0.41663826,0.69440979,3.1813464,42.22945,4,0.12121212,6,69,1,33,4,5,0.15151516,62,0,20.009861,17.867794,16.604084,17.302753,14.042662,12.056682,11.189124,12.071465,5,0,0.68112242,16,0,-0.8021822,-0.38241532,0.043342926,3.2246146,-0.85166276,-0.27432188,0.11309859,3.3182366,-0.53913105,-0.21517374,0.14779659,3.4555423,20.877869,8.5014582,3.9756353,18.579655,7.5327387,3.5113406,4.8260579,3,1,1,1,6.5469999,-7.51229,11.525579,0,1,25,0,5,5,2,2.27,-2.27,1.7880392,-1.7880392,0.14677541,0.20123924,140.92828,30.424992,0,0,10.324173,14.708499,0,89.836082,65.807831,0,0,0,13.566921,10.271297,0.86997861,0.47751364,0.063421763,0.13002139,0.52248639,0.066599622,326.99719,179.48213,23.838217,48.870888,196.38594,25.032671,0.5,1,2.27,-2.27,0.29030836,0.25110132,0.856929,0.17298625,0.063421763,0.143071,0.82701373,0.079649225,322.09225,65.020012,23.838217,53.775818,310.84805,29.937601,8,0,5,0.29030836,0.25110132,0.55172414,6.1304698,25.385227,7.7454643,41.330753,0,19.603539,18.868406,4.4107962,52.929554,207.55246,38.569443,11.37958,34.862103,25.385227,13.232388,22.494022,0,279.35043,7.7454643,33.326015,46.529999,0.39679351,6.044394,3.6937017,9.3905182,375.86807,582.23163,13.566921,0,0,0,296.70413,17.212255,27.133842,396.57098,2367,50,164,0.72839087,1,0.53954494,1,0.6,1,0,0,0,0,3,1.8679358,1,positive
672,ClCCN(CCCl)C(Oc1cc2CC[C@H]3[C@@H]4CC[C@H](OP(O)(O)=O)[C@]4(CC[C@@H]3c2cc1)C)=O,estramustine phosphate sodium,Source Mulliner,75.719376,0,0,3,5,5,0,6,0,65,3,8,33,24,109.90221,1.6908032,0,0,23,2,0,32,0,1,6,1,0,1.3535819,-2.8863199,-0.49868092,0.49553841,2.9310105,-2.8021767,-0.42217013,0.55393583,3.0113649,-2.630832,-0.34040615,0.64513808,3.1834397,51.030624,8,0.22222222,6,68,1,36,6,9,0.25,61,0,23.802753,21.196581,14.612519,15.311191,15.658164,14.213976,8.6108255,9.4384718,5,0,0.82959169,17,0,-0.82474095,-0.3909989,-0.0035833314,3.1957412,-1.2941028,-0.30994299,0.12135862,3.2921336,-0.53553516,-0.20564441,0.22095978,3.4332604,26.074074,10.545954,5.5555553,26.575438,10.755253,5.6683054,8.6613798,7,2,1,1,4.1539998,-5.9798698,13.107212,1,1,20,1,4,7,1,5.5739999,-5.573,2.5860779,-2.5860779,0.15903977,0.12212393,142.24818,47.486538,0,20.648346,0,0,37.912579,81.134766,31.002581,74.893028,0,13.566921,27.02924,0,0.83503872,0.47828519,0.085299999,0.16496129,0.52171481,0.079661302,397.41345,227.62654,40.596161,78.508743,248.29564,37.912579,0.47058824,0.8888889,5.5739999,-5.573,0.27161822,0.1383456,0.5222649,0.32919455,0.24266402,0.4777351,0.67080545,0.23507108,248.55745,156.67097,115.48919,227.36473,319.25119,111.87554,9,1,4,0.27161822,0.1383456,0.60606062,4.2287698,76.047592,10.44095,13.39028,75.246033,15.192742,18.868406,4.4107962,52.929554,94.342026,157.42378,12.63266,53.217613,56.73814,8.8215923,22.494022,0,166.13998,82.562668,128.31815,96.300003,0.3512581,6.1699252,3.8593302,9.762413,475.92218,627.28448,18.232893,0,0,0,335.64694,40.416336,65.420303,520.39001,3450,58,180,0.23752441,0,0.68068105,1,0.8,1,4,1,4,1,4,6.7182055,1,positive
673,O(C(=O)CCCCCCC\C=C/CCCCCCCC)CCN,ethanolamine oleate,Source Chen,63.908928,0,0,2,3,2,0,0,0,62,1,3,23,19,74.590919,1.2030793,0,0,20,0,0,39,0,1,2,0,0,3.0246556,-2.7010334,-0.45448855,0.44412461,2.6359732,-2.6991084,-0.33384413,0.53982186,2.8054054,-2.4466653,-0.27148262,0.53234422,2.8902256,44.849072,17,0.77272725,0,61,2,22,10,18,0.81818181,59,0,17.012379,15.362256,13.968409,14.305272,11.308061,9.8156614,8.7104902,9.1153555,0,0,0.6223352,21,0,-0.83180773,-0.36203635,0.028911311,2.649523,-1.3632281,-0.25363839,0.10290355,2.788552,-0.53389442,-0.16562857,0.098052815,2.8721621,23,20.045454,19.954649,21.31214,18.507221,18.372942,17.149063,3,2,1,1,5.4260001,-7.0900798,10.096128,0,1,1,0,0,17,2,0,0,1.7872432,-1.7872432,0.14670527,0.18344809,162.65138,32.012836,17.238026,0,0,14.708499,0,43.506565,112.86799,0,0,0,13.566921,9.1548758,0.90774059,0.44144249,0.056005422,0.092259407,0.55855751,0.036253985,368.27679,179.09636,22.721796,37.430294,226.61073,14.708499,0.47619048,0.90909094,0,0,0,0,1,0,0,0,1,0,405.70709,0,0,0,405.70709,0,11,0,0,0,0,1,5.5258002,32.897186,7.7454643,34.862103,39.365837,0,0,0,35.286369,264.15768,33.326015,9.9465399,34.862103,0,0,0,32.897186,299.44403,47.111301,33.326015,52.32,0.41327167,5.4594316,4.1511774,8.6613388,405.70709,523.08948,13.566921,0,0,0,324.70233,17.212255,31.30941,325.53699,1956,21,88,0.55643123,1,0.057903886,0,0.699999988079071,1,0,0,0,0,2,1.3143351,0,negative
674,OC(=O)CCCCCCC\C=C/CCCCCCCC,ethanolamine oleate,Source Mulliner,55.954964,0,0,1,2,2,0,0,0,54,2,4,20,17,60.731537,1.1246581,0,0,18,0,0,34,0,0,2,0,0,2.9261687,-2.7009439,-0.53295308,0.50062066,2.6345921,-2.529815,-0.46283725,0.5007109,2.8053532,-2.4465506,-0.3462252,0.63615292,2.8895769,38.127037,15,0.78947371,0,53,2,19,10,15,0.78947371,51,0,14.891059,13.409657,12.554195,12.891059,9.7700558,8.6382208,8.2104902,8.6153555,0,0,0.61752355,18,0,-0.80316085,-0.37527344,0.071948856,2.6188707,-0.87253541,-0.24591763,0.076701708,2.7681553,-0.53378153,-0.19942598,0.18395396,2.8425996,20,17.052631,19.058823,18.310951,15.536267,17.302025,14.224191,2,1,1,1,6.0780001,-6.9863901,8.8057852,0,1,1,0,0,15,2,1.796,-1.796,1.4769187,-1.4769187,0.17576297,0.22429632,140.92828,8.5307722,0,0,10.324173,14.708499,0,43.506565,112.86799,0,0,0,13.566921,7.7675405,0.86835027,0.50456744,0.060574718,0.13164973,0.49543259,0.071075015,305.83362,177.70901,21.334461,46.367134,174.49173,25.032671,0.5,1,1.796,-1.796,0.36692649,0.36191538,0.79875982,0.13016517,0.13016517,0.20124018,0.86983484,0.071075015,281.32379,45.844269,45.844269,70.876938,306.35648,25.032671,9,0,0,0.36692649,0.36191538,1,6.1085,0,7.7454643,23.862217,25.385227,0,0,0,35.286369,264.15768,33.326015,8.7087803,23.862217,0,25.385227,0,0,299.44403,7.7454643,33.326015,37.299999,0.45294255,5.2479277,3.9737091,8.2524881,352.20074,457.42059,0,0,0,0,282.34436,14.708499,27.133842,282.46799,1313,17,76,0.5745784,1,0.018849539,0,0.8,1,2,1,2,1,4,4.3934278,0,negative
675,O1CC1,ethyleneoxid,Source Mulliner,6.989172,1,1,0,0,1,0,0,0,7,0,1,3,2,9.6514845,1.3787835,0,0,2,0,0,4,0,0,1,0,0,2.25,-1.933192,-0.14427702,0.058260176,2.5547957,-2.1022682,0.029056564,0.123,2.4500775,-1.7834033,0.1057,0.10710057,2.7747483,6.2888279,0,0,0,7,0,3,2,0,0,7,0,2.1213202,1.8224618,1.4142135,1.4142135,1.5,1.0773503,0.5,0.5,0,0,0.74014091,1,0,-0.7216987,-0.32423845,-0.10173982,1.5359933,-0.81531471,-0.19447601,-0.037,1.4741932,-0.44737878,-0.093036972,-0.054299999,1.7236756,1.3333334,0.22222222,0,1.3333334,0.22222222,0,0.098765433,1,0,1,0,-0.14399999,0.11798,1.1625201,1,1,3,1,1,0,0,0.40000001,-0.40000001,0.37524119,-0.37524119,0.18947878,1,0,46.96413,0,0,0,0,0,0,0,0,0,0,0,2.503756,0.94938624,0.050613768,0.050613768,0.050613768,0.94938624,0,46.96413,2.503756,2.503756,2.503756,46.96413,0,0,0,0.40000001,-0.40000001,0.25,0.74000001,0.94938624,0.65509856,0.050613768,0.050613768,0.34490141,0,46.96413,32.406342,2.503756,2.503756,17.061544,0,1,1,1,0.25,0.74000001,0,0.0166,0,0,10.999887,41.852516,0,0,0,0,0,0,1.0819,10.999887,0,0,0,0,0,41.852516,0,12.53,0.91829586,2.5849626,-0,2.5849626,49.467888,59.519745,2.503756,0,0,0,44.116947,0,2.503756,44.052998,3,0,12,0.33946168,0,0.00057054427,0,0,0,0,0,1,0,0,1.3400322,0,negative
676,O1C2C34C(C(N(CC3)C)Cc3c4c1c(OCC)cc3)C=CC2O,ethylmorphine,Source Mulliner,52.282238,0,0,2,2,4,0,6,0,46,1,5,23,19,64.576416,1.4038351,0,0,19,0,0,23,0,1,3,0,0,1.5929326,-2.8698323,-0.50504321,0.55603522,2.882899,-2.9332702,-0.47490478,0.6003617,2.8520625,-2.6109042,-0.36649427,0.68184572,3.1369278,30.955761,2,0.074074075,6,50,1,27,3,2,0.074074075,43,0,15.76722,13.658153,11.947229,12.775657,11.163869,8.6896276,6.4771624,7.5428419,5,5,0.72426379,10,0,-0.85621524,-0.38851991,0.048047218,3.0998762,-0.96094459,-0.34930032,0.10224153,3.1311255,-0.52268028,-0.19517392,0.13181645,3.349818,15.270233,5.2471604,1.8483512,13.233885,4.5162234,1.5825949,2.5985732,4,1,1,0,1.5420001,-2.3868101,8.6761703,0,1,22,1,5,2,1,3.378,-3.3800001,1.7190965,-1.7190965,0.12234326,0.22404085,62.861366,49.074383,26.726896,0,10.324173,0,0,89.253304,36.764713,0,0,0,0,12.775052,0.91973299,0.48228899,0.044391751,0.08026699,0.51771104,0.035875242,264.68066,138.79306,12.775052,23.099226,148.98682,10.324173,0.5,1,3.378,-3.3800001,0.12374186,0.23964497,0.61099726,0.23007774,0.12956035,0.38900274,0.76992226,0.25944239,175.83272,66.211746,37.284859,111.94716,221.56813,74.6623,5,0,5,0.12374186,0.23964497,0.13043478,1.89117,47.385002,3.1243138,16.919268,39.365837,10.781946,51.765594,0,70.572739,18.868406,43.81287,8.7080803,0,50.509315,4.4107962,33.777275,0,108.30955,39.365837,66.223206,41.93,0.47555268,5.7548876,2.8701582,8.8021784,287.77988,432.71112,5.0075121,0,0,0,247.6761,0,18.574432,313.397,958,52,140,0.23594445,0,0.22505859,0,0,0,0,0,1,0,0,1.4610031,0,negative
677,FC(F)(F)c1cc(Nc2ccccc2C(OCCOCCO)=O)ccc1,etofenamate,Source Mulliner,49.661274,0,0,2,3,3,0,12,0,44,2,5,26,20,77.342804,1.757791,0,0,18,0,3,18,0,1,4,0,0,1.818354,-2.4933772,-0.56443179,0.62706393,2.481854,-2.6027133,-0.46062681,0.65342146,2.488996,-2.2650337,-0.43096602,0.76787639,2.69908,28.736727,8,0.2962963,12,45,1,27,7,10,0.37037036,32,0,18.993353,13.753081,10.447229,11.872033,12.414034,7.8061657,5.1487174,6.9048314,0,0,0.82597244,15,0,-0.80549598,-0.37327343,0.067712575,2.4642539,-0.90889055,-0.23590104,0.2172475,2.5802603,-0.51848078,-0.19402811,0.17122635,2.7433901,22.29081,11.111111,7.5102043,16.957214,8.3533697,5.5986686,5.448072,5,2,1,0,3.1745,-4.3835802,9.1289482,0,1,12,1,2,8,0,5.204,-5.204,2.4884865,-2.4884865,0.16776039,0.1578249,13.399102,132.46843,8.6190128,0,10.324173,14.708499,9.0455017,49.019615,49.019615,0,35.725906,0,13.703812,12.775052,0.82638896,0.45940366,0.075912274,0.17361102,0.54059637,0.097698741,288.25168,160.244,26.478865,60.557037,188.56471,34.078175,0.46666667,0.875,5.204,-5.204,0.2236741,0.13066871,0.52780098,0.46573532,0.17833491,0.47219899,0.53426468,0.2938641,184.10159,162.45255,62.204773,164.70712,186.35617,102.50236,8,0,2,0.2236741,0.13066871,1,3.9261999,25.385227,25.756214,21.999775,83.705032,30.233366,0,7.7595162,141.14548,0,50.393833,8.9473,45.861992,70.265564,7.7595162,6.37115,23.524246,141.14548,91.4505,0,67.790001,0.40176207,5.7548876,3.6578829,9.089735,348.80872,447.15656,16.070677,0,0,5.6825762,277.28946,17.212255,35.320175,369.33899,1895,36,126,0.38115934,0,0.46048325,0,0.4,0,0,0,1,0,0,2.2416425,1,positive
678,Clc1ccc(OC(C(OCCOC(=O)c2cccnc2)=O)(C)C)cc1,etofibrate,Source Mulliner,50.972275,0,0,3,4,4,0,12,0,43,0,4,25,17,71.602448,1.6651732,0,0,18,1,0,18,0,1,5,0,0,1.6187357,-2.5245926,-0.57730734,0.65278631,2.5921483,-2.6324542,-0.48906347,0.73887229,2.5325201,-2.307893,-0.44854301,0.7889238,2.801353,29.081726,7,0.26923078,12,44,2,26,4,9,0.34615386,30,0,18.286245,14.655364,11.033015,12.457819,11.881847,7.9508238,5.0653839,6.5714984,0,0,0.79767752,16,0,-0.76439512,-0.37800694,0.018902492,2.4583836,-0.93327093,-0.26386139,0.15114018,2.4929698,-0.5167883,-0.20017628,0.19305076,2.6966491,21.301775,10.364081,7.2600002,17.040241,8.2085609,5.7072535,5.5950341,6,0,1,0,2.9194801,-4.1500702,9.5503817,0,1,12,1,2,7,0,4.059,-4.0599999,2.0991764,-2.0991764,0.14069739,0.15663265,63.603893,91.75428,0,0,0,29.416998,0,111.02478,29.581947,0,0,0,32.816418,7.5112681,0.8092894,0.49474889,0.11027244,0.19071057,0.50525111,0.080438137,295.9649,180.93442,40.327686,69.744682,184.77516,29.416998,0.5,1,4.059,-4.0599999,0.16235526,0.15270936,0.72752351,0.39222121,0.11027244,0.27247652,0.60777879,0.16220407,266.06232,143.43906,40.327686,99.64727,222.27052,59.319584,8,0,2,0.16235526,0.15270936,1,3.2925999,10.999887,32.276459,45.861992,41.852516,27.047791,0,3.5006065,140.28783,0,111.04411,9.1637497,69.724205,27.785418,0,11.929609,0,140.28783,57.343445,105.80067,74.720001,0.41335541,5.7004399,3.7522781,8.9487972,365.70959,456.07025,35.320175,0,0,0,283.15259,34.424511,35.320175,363.797,1840,34,122,0.1533197,0,0.23870175,0,0.5,1,0,0,0,0,1,0.89202142,1,positive
679,P(Oc1c(OC)cc(cc1OC)C1C2C(COC2=O)C(OC2OC3C(OC(OC3)C)C(O)C2O)c2c1cc1OCOc1c2)(O)(O)=O,etoposide phosphate,Source Mulliner,89.506172,0,0,3,5,15,0,12,0,79,5,20,46,25,126.65222,1.6031927,0,0,29,0,0,33,0,0,16,1,0,1.1845394,-2.7648342,-0.58112448,0.55767608,2.8345957,-2.9285936,-0.60970563,0.53012896,2.8157995,-2.5589371,-0.41487819,0.75785577,3.0419252,64.631828,7,0.13461539,12,85,1,52,4,7,0.13461539,72,0,32.490471,25.733698,17.704224,18.919403,21.966879,16.053106,8.1912823,9.659833,10,10,0.87164581,18,0,-0.78870732,-0.44318688,0.071221747,3.1840591,-1.2951523,-0.42018697,0.027249623,3.2279029,-0.52788103,-0.21964887,0.14167304,3.4165227,34.448963,13.6125,6.5195394,31.535057,12.435871,5.9476628,8.5253458,16,4,0,2,-0.11552,-3.67506,15.341662,0,1,36,0,7,9,3,9.6750002,-9.6800003,5.1418753,-5.1418753,0.08094418,0.075145893,75.587631,132.91139,61.912312,64.159439,20.648346,14.708499,18.713068,74.392914,0,15.729136,0,4.6659718,33.426434,38.068886,0.76531708,0.29965064,0.13724634,0.23468295,0.70034933,0.097436607,424.69281,166.28334,76.161293,130.2312,388.64069,54.069912,0.5,1,9.6750002,-9.6800003,0.15648578,0.079648763,0.4331795,0.26586643,0.165591,0.5668205,0.7341336,0.4012295,240.3817,147.53566,91.890427,314.54233,407.38837,222.65189,9,1,7,0.15648578,0.079648763,0.67391306,0.12980001,166.73933,7.7454643,121.78926,64.836632,18.378317,70.767738,4.4107962,70.572739,6.4686494,76.237999,14.87772,101.29542,144.30557,8.8215923,89.58091,0,70.572739,72.582092,120.78859,207.36,0.28277236,6.7004399,3.8403685,10.794762,554.92401,766.98694,38.262943,0,0,0,305.91266,93.65078,112.58419,668.54102,7107,88,264,0.099330135,0,0.48776045,0,0.6,1,3,1,3,1,3,5.1870904,1,positive
680,O\N=C(\[C@H](NCC(CN[C@@H](\C(=N\O)\C)C)(C)C)C)/C,exametazime,Source Chen,47.554203,0,0,2,4,6,0,0,0,47,4,10,19,11,68.354019,1.4543409,0,0,13,0,0,28,0,4,2,0,0,4.0475793,-2.7610505,-0.16421895,0.25287414,2.6956239,-2.8702302,-0.13861991,0.30876455,2.6810095,-2.4933777,-0.032095168,0.38018247,2.9610763,31.929796,8,0.44444445,0,46,2,18,12,8,0.44444445,44,0,15.052042,12.857768,10.068914,10.223615,8.730381,6.5708284,4.4391575,4.6831746,2,0,0.68485594,12,0,-0.84202856,-0.28426135,-0.04076954,2.713903,-1.1597562,-0.27703872,0.036280613,2.6979887,-0.5286324,-0.10793531,0.057624556,2.9516842,19,9.03125,8,17.193777,8.1248331,7.1642084,7.3524513,6,4,1,0,1.485,-0.69200999,7.6168208,0,1,2,1,0,8,0,0,0,1.6935459,-1.6935459,0.14561871,0.18183517,126.51506,21.929874,17.238026,0,20.648346,0,0,74.990707,37.495354,21.770523,0,0,22.332287,0.27378201,0.87396508,0.45706707,0.065869659,0.12603489,0.54293293,0.060165234,299.93954,156.86266,22.60607,43.254414,186.33131,20.648346,0.5,1,0,0,0,0,1,0,0,0,1,0,343.19397,0,0,0,343.19397,0,6,1,0,0,0,0.21052632,1.669,36.0215,5.513495,59.172142,36.879158,0,38.799725,0,0,0,199.95609,8.0186005,0,38.799725,87.229706,7.9639373,0,0,42.392651,199.95609,89.239998,0.46811688,5.1699252,3.355056,8.1735182,343.19397,397.73767,21.770523,0,0,0,230.44881,13.399102,67.066727,272.39301,832,24,84,0.35566834,0,0.011689169,0,0,0,0,0,0,0,0,0.36735749,0,negative
681,Fc1cc2nc3C=4N(Cc3c3c2c(CC[C@@H]3N)c1C)C(=O)C1=C(C=4)[C@](CC)(C)C(OC1)=O,exatecan,Source Mulliner,66.266029,0,0,3,3,4,0,10,0,56,1,5,32,24,89.566597,1.5994035,0,0,25,0,1,24,0,3,3,0,0,1.3414313,-2.6328802,-0.44388217,0.42983338,2.6799512,-2.6224365,-0.3497881,0.54951793,2.7280571,-2.3909795,-0.22607654,0.6383062,2.9386687,33.911968,1,0.027027028,11,61,4,37,5,1,0.027027028,46,0,22.524216,18.342072,15.267585,16.532652,15.257074,11.106962,8.4729443,10.148014,2,0,0.76855111,12,0,-0.83000749,-0.41955417,-0.032085411,3.0039098,-1.3371831,-0.30400914,0.094572514,3.0808265,-0.52442795,-0.18366306,0.13830528,3.2817266,22.463112,7.75,3.0176899,17.161119,5.8659215,2.2691081,3.1458056,6,2,1,0,3.9300001,-5.39779,11.692802,0,1,29,1,6,1,1,4.9770002,-4.9770002,2.2640748,-2.2640748,0.12048577,0.1429003,73.752373,78.099976,26.258871,0,0,27.65803,0,96.94326,18.747677,0,0,17.591211,27.133842,9.1548758,0.78276247,0.45177925,0.14354962,0.21723753,0.54822075,0.073687918,293.80215,169.57086,53.879929,81.537956,205.76924,27.65803,0.5,1,4.9770002,-4.9770002,0.13240908,0.198915,0.6495018,0.2441545,0.11182203,0.3504982,0.75584549,0.23867616,243.78409,91.640976,41.971294,131.55603,283.69913,89.58474,6,1,6,0.13240908,0.198915,0.59375,3.9565899,32.897186,32.914093,67.845337,20.926258,15.499047,25.239555,0,42.760216,41.718781,133.37773,11.69134,58.724319,34.869957,9.1210184,25.852165,40.371037,110.33116,33.930508,99.978043,85.519997,0.37432221,6.2094536,3.3506784,9.741189,375.34012,564.02625,32.816418,0,0,0,272.81326,30.161787,50.558907,433.483,2510,73,194,0.53505993,1,0.6129809,1,0.7,1,2,1,2,1,5,4.8480411,1,positive
682,s1c(nc(C)c1C(O)=O)-c1cc(C#N)c(OCC(C)C)cc1,febuxostat,Source Mulliner_Chen,46.334686,0,0,3,4,4,0,11,0,38,2,6,22,15,64.666359,1.7017462,0,0,16,0,0,16,0,2,3,0,1,1.8874654,-2.5963585,-0.5369525,0.51147532,2.5573764,-2.5712273,-0.43843779,0.62959152,2.6162455,-2.3583467,-0.32339951,0.78825003,2.7946112,24.625313,5,0.2173913,11,39,1,23,4,6,0.26086956,26,1,16.275656,13.39939,10.016508,11.154336,10.417923,7.6170783,4.8009825,6.014874,0,0,0.7781862,12,0,-0.79121184,-0.42975137,0.0007836633,2.4225407,-0.89463288,-0.31244332,0.15632199,2.5523379,-0.52978361,-0.19923063,0.19246283,2.7109051,18.340265,8.203125,4.75,14.469584,6.3935905,3.6696174,4.2051182,5,1,1,0,3.2909999,-4.5079398,8.7524347,0,1,11,1,2,6,0,0,0,1.6756188,-1.6756188,0.16839375,0.20479408,62.213627,46.945282,20.299505,19.760618,10.324173,14.708499,0,45.466026,49.750259,0,17.742489,0,19.249496,10.271297,0.82776105,0.4498437,0.093204543,0.17223896,0.5501563,0.079034418,262.1778,142.47957,29.520794,54.553467,174.25171,25.032671,0.5,1,0,0,0,0,1,0,0,0,1,0,316.73126,0,0,0,316.73126,0,6,0,2,0,0,1,3.7232039,10.999887,24.530994,0,93.972588,35.573734,0,0,57.044701,0,136.49916,8.42943,23.862217,58.844772,29.796022,29.145899,4.115149,52.929554,28.671722,131.25574,83.209999,0.4530769,5.523562,3.3751283,8.6079159,316.73126,406.56207,23.425066,0,0,0,212.11383,37.511761,50.558907,316.38098,1130,32,110,0.22315688,0,0.36887649,0,0.2000000029802322,0,0,0,0,0,0,0.79203337,1,positive
683,Clc1c(cccc1Cl)C1\C(=C(\OCC)/O)\C(=NC(C)=C1C(OC)=O)C,felodipine,Source Mulliner,53.017067,0,0,3,4,4,0,6,0,44,1,5,25,17,74.445717,1.6919482,0,0,18,2,0,19,0,1,4,0,0,2.4090223,-2.4705186,-0.51492441,0.52304333,2.5166831,-2.4320824,-0.33581194,0.64963645,2.5883751,-2.1988182,-0.2131858,0.7306003,2.7989938,27.720934,4,0.15384616,6,45,4,26,3,5,0.1923077,35,0,18.723249,15.903467,11.516508,12.60193,11.827805,8.431159,5.3171492,6.6783037,1,1,0.81982565,9,0,-0.77557814,-0.41715416,-0.021512166,2.6644073,-0.84477377,-0.26236704,0.14610837,2.760534,-0.5147692,-0.15586759,0.20544663,2.9455116,21.301775,9.2739229,4.4659748,18.8095,8.1443453,3.9060216,6.1276426,5,1,1,0,4.0780001,-4.93538,9.8653421,0,1,13,1,2,4,1,3.7,-3.701,1.9173398,-1.9173398,0.15238456,0.17741965,83.259163,60.322414,0,14.708499,10.324173,14.708499,0,70.706474,83.673698,0,0,0,19.249496,12.775052,0.84567761,0.50416791,0.086616635,0.15432237,0.49583209,0.067705743,312.67026,186.40472,32.024548,57.05722,183.32274,25.032671,0.44444445,0.80000001,3.7,-3.701,0.19081081,0.16779248,0.71950763,0.36399451,0.086616635,0.28049234,0.63600546,0.1938757,266.02176,134.57878,32.024548,103.70573,235.1487,71.681175,5,1,2,0.19081081,0.16779248,1,4.8045998,0,10.502212,45.861992,46.311485,3.185575,68.598579,11.412009,52.929554,0,178.27533,9.8308802,45.861992,16.78553,25.385227,31.026762,0,52.929554,31.428471,213.65919,68.120003,0.41335541,5.7004399,2.9470043,9.067709,369.72748,468.70819,21.753254,0,0,0,277.10483,38.620304,35.320175,384.259,1300,45,126,0.056819163,0,0.10042153,0,0.7,1,1,0,0,0,1,1.8572407,1,positive
684,N(CC)C1C2CC(CC2)C1c1ccccc1,fencamfamine,Source Mulliner,41.502651,0,0,1,2,1,0,6,0,37,1,2,16,15,41.907749,1.1326419,0,0,15,0,0,21,0,1,0,0,0,1.7109843,-2.7374821,-0.59147477,0.5991798,2.9031026,-2.7926278,-0.53807992,0.69557393,2.9755609,-2.4703066,-0.46810639,0.73652303,3.1627877,23.617348,3,0.16666667,6,39,0,18,5,3,0.16666667,33,0,10.957819,10.02458,9.52458,10.250712,7.8981781,6.6816874,6.0394588,6.9899297,4,4,0.63856,8,0,-0.84938091,-0.38994849,0.059445135,2.8462276,-1.15318,-0.26386139,0.13959618,2.9217927,-0.53810304,-0.21605732,0.15967502,3.0919979,11.111111,4.704,1.9660494,9.4988022,3.9763305,1.6478934,2.3606486,1,1,1,0,3.29,-2.75772,6.7673965,0,1,14,1,3,5,0,1.794,-1.794,0.91603351,-0.91603351,0.13341796,0.34131989,67.126747,21.326929,8.6190128,0,0,0,0,41.504803,80.022194,0,0,0,0,0.13689101,0.99937415,0.55621189,0.00062582584,0.00062582584,0.44378811,0,218.5997,121.66389,0.13689101,0.13689101,97.072693,0,0.5,1,1.794,-1.794,0.2006689,0.50167227,0.88527668,0.29085189,0.00062582584,0.11472333,0.70914811,0.11409751,193.6424,63.619949,0.13689101,25.094189,155.11664,24.957298,4,0,3,0.2006689,0.50167227,0,3.1782,18.01075,0,3.9819686,18.439579,12.007167,0,4.4107962,88.215919,56.605217,33.326015,6.74787,0,0,26.832342,11.57834,0,144.82114,18.439579,33.326015,12.03,0.58587331,5.1699252,2.7202508,7.7164779,218.73659,337.22751,0,0,0,0,191.70963,0,5.6825762,215.34,412,21,86,0.22069608,0,0.068975918,0,0,0,0,0,0,0,0,0.28967199,0,negative
685,Clc1ccc(cc1)C(O)c1ccc(OC(C(O)=O)(C)C)cc1,fenirofibrate,Source Mulliner,46.643482,0,0,3,4,4,0,12,0,39,3,7,22,17,59.156948,1.5168449,0,0,17,1,0,17,0,0,4,0,0,1.7741249,-2.5075564,-0.64338851,0.70185864,2.5751817,-2.6024232,-0.54067415,0.80591482,2.5388567,-2.2912903,-0.49986199,0.85431087,2.783999,21.878519,5,0.2173913,12,40,1,23,4,5,0.2173913,27,0,16.328062,13.04097,10.196153,11.620955,10.292531,7.1312094,5.4700847,7.2213283,1,1,0.78078955,13,0,-0.77885783,-0.4005104,0.081856623,2.4924662,-0.94324654,-0.28853008,0.16445385,2.611222,-0.51279765,-0.22119763,0.2065358,2.7628777,18.340265,7.7134986,4.9967127,14.950454,6.2225804,4.0005107,4.2286549,4,2,1,0,4.2150002,-4.3587298,8.5594893,0,1,12,1,2,5,0,3.9260001,-3.928,1.8318304,-1.8318304,0.15928656,0.20882319,30.112062,46.846992,4.9049287,0,20.648346,14.708499,0,90.932053,78.601562,0,0,0,13.566921,18.038837,0.78966403,0.63179809,0.099276721,0.21033597,0.36820191,0.11105925,251.3976,201.13937,31.605757,66.962601,117.22083,35.356846,0.46153846,0.85714287,3.9260001,-3.928,0.16785532,0.17311609,0.77425718,0.51402158,0.099276721,0.22574283,0.48597842,0.1264661,246.49268,163.64401,31.605757,71.867531,154.71619,40.261772,7,0,2,0.16785532,0.17311609,1,3.7592001,36.385113,7.7454643,23.862217,25.385227,6.37115,0,3.5006065,141.14548,6.4686494,111.04411,8.4409599,23.862217,36.385113,25.385227,21.583834,0,141.14548,7.7454643,105.80067,66.760002,0.4530769,5.523562,3.4670858,8.584425,318.3602,410.83029,2.503756,0,0,0,240.72067,14.708499,43.204517,320.772,1182,33,112,0.082787052,0,0.080691241,0,0,0,0,0,0,0,0,0.16347829,1,positive
686,O=C1N(N(C(=O)C1C\C=C(\C)/C)c1ccccc1)c1ccccc1,feprazone,Source Mulliner,52.339859,0,0,2,3,2,0,12,0,44,0,2,24,18,63.337868,1.439497,0,0,20,0,0,20,0,2,2,0,0,1.7775123,-2.4480774,-0.58844835,0.66566998,2.6325839,-2.4536557,-0.52628946,0.76083994,2.5832739,-2.2037058,-0.41270968,0.816293,2.8999991,26.420139,4,0.15384616,12,46,3,26,4,4,0.15384616,31,0,17.104084,13.846233,12.13531,13.949383,11.592224,8.0065651,6.5038891,8.7708569,0,0,0.70133615,10,0,-0.83108461,-0.3877477,0.074463494,2.6503186,-1.067979,-0.30121028,0.15396924,2.7037063,-0.49516273,-0.21605732,0.18293601,2.937407,18.781065,8.5895061,4.2332363,12.87149,5.7811685,2.8121781,3.1005106,4,0,1,0,3.1389999,-5.0545101,9.5190601,0,1,18,1,3,4,0,3.5580001,-3.5580001,1.7389265,-1.7389265,0.14911363,0.15529412,38.388474,60.318348,0,0,0,25.899061,0,95.216286,87.992867,0,0,0,27.133842,0,0.84166867,0.62798536,0.081008904,0.15833133,0.37201464,0.077322431,281.91599,210.34299,27.133842,53.032902,124.60588,25.899061,0.40000001,0.66666669,3.5580001,-3.5580001,0.1599213,0.16020235,0.7984876,0.49006382,0.12418995,0.20151238,0.50993621,0.077322431,267.45255,164.14633,41.597286,67.496346,170.80255,25.899061,6,0,3,0.1599213,0.16020235,1,3.9539001,6.0035834,10.517568,47.724434,0,4.4107962,3.185575,0,194.07503,18.868406,72.165527,9.5394001,47.724434,0,10.41438,3.185575,5.513495,212.94344,10.517568,66.652031,40.619999,0.43739632,5.7004399,3.1413841,8.9155006,334.94888,456.83084,27.133842,0,0,0,266.33502,25.899061,27.133842,320.392,1257,38,124,0.15645938,0,0.028694345,0,0.1,0,0,0,0,0,0,0.28515372,1,positive
687,OC(=O)\C=C\C(O)=O,ferrous fumarate;maleic acid,Source Mulliner,12.915172,0,0,2,2,4,0,0,0,12,4,8,8,2,19.01955,1.5849625,0,0,4,0,0,4,0,0,4,0,0,3.01139,-2.0091348,-0.60566598,0.57764304,2.1177361,-2.1234715,-0.56604773,0.561396,2.0407834,-1.7405318,-0.40947881,0.71113151,2.382458,6.2888279,2,0.2857143,0,11,3,7,1,2,0.2857143,8,0,6.5689139,3.8656244,2.1547005,2.5689142,3.6258976,1.7661455,0.91068363,1.3164966,0,0,0.9277361,5,0,-0.69823492,-0.49323711,0.14313577,1.6859769,-0.87643945,-0.45795456,0.10976067,1.6225802,-0.40565348,-0.25004312,0.24794392,1.9330758,8,3.9375,7.1999998,5.4933701,2.5346303,4.3750858,1.7404579,4,2,1,0,-0.056000002,-0.088040002,2.4818311,0,1,1,1,0,2,0,2.7119999,-2.7119999,1.1760144,-1.1760144,0.24165575,0.27884647,24.509808,8.5307722,0,0,20.648346,29.416998,0,0,0,0,0,0,27.133842,15.535081,0.26269624,0.33924845,0.33924845,0.73730373,0.66075152,0.39805529,33.040581,42.668922,42.668922,92.734268,83.105927,50.065342,0.40000001,0.66666669,2.7119999,-2.7119999,0.26032448,0.23967552,0.26269624,0.53411895,0.33924845,0.73730373,0.46588105,0.39805529,33.040581,67.178734,42.668922,92.734268,58.596115,50.065342,3,0,0,0.26032448,0.23967552,1,-0.28819999,0,15.490929,47.724434,50.770454,0,0,0,35.286369,0,0,2.44116,47.724434,0,50.770454,0,0,35.286369,15.490929,0,74.599998,0.75787848,3.8073549,2.2623148,5.6119804,125.77485,125.11316,0,0,0,0,31.616989,29.416998,54.267685,116.072,74,5,30,0.37267506,0,0.00054425612,0,0,0,0,0,0,0,0,0.37321931,0,negative
688,Fc1cc2c(O[C@@H](C[C@]23NC(=O)NC3=O)C(=O)N)cc1,fidarestat,Source Mulliner,34.852928,0,0,1,2,4,0,6,0,30,3,7,20,10,58.213001,1.9404333,0,0,12,0,1,10,0,3,4,0,0,1.9150246,-2.5815029,-0.60367221,0.57751846,2.7248175,-2.7136774,-0.53635097,0.7345807,2.6764722,-2.3541963,-0.41679996,0.76276714,2.9570541,17.58507,1,0.045454547,6,32,3,22,2,1,0.045454547,23,0,14.491199,10.104815,6.5165076,7.3698792,9.4203577,5.818367,3.2885108,4.1388116,2,0,0.89427459,8,0,-0.81843114,-0.48671192,0.075763084,2.6307116,-1.3705411,-0.40314132,0.19410622,2.6196191,-0.50320345,-0.23314889,0.18476123,2.8748441,14.917356,5.3252597,2.4934359,10.291351,3.5951207,1.6567498,1.8499326,7,4,1,0,-0.213,-2.88291,6.4834657,0,1,16,1,3,1,0,4.8759999,-4.8769999,2.3593681,-2.3593681,0.13719042,0.1558414,19.440624,25.520063,13.925775,34.476051,12.949531,12.949531,17.440542,36.764713,0,0,0,25.475557,27.270733,9.2917662,0.55254579,0.41953596,0.26342577,0.44745424,0.58046407,0.18402848,130.12723,98.802765,62.038055,105.37766,136.70212,43.339603,0.5,1,4.8759999,-4.8769999,0.14150943,0.16403526,0.43589279,0.42891386,0.21285936,0.56410724,0.57108617,0.35124785,102.65488,101.01131,50.129421,132.85001,134.49358,82.720589,4,0,3,0.14150943,0.16403526,1,-0.1917,79.918579,15.347524,63.314098,0,3.185575,0,0,52.929554,18.868406,44.065758,6.30968,71.586647,25.960001,45.142521,14.897653,32.897186,71.797958,15.347524,0,110.52,0.49991596,5.4594316,2.7467175,8.4011774,235.50488,312.23856,43.204517,0,0,29.107641,103.28904,43.339603,72.312157,279.22699,696,36,112,0.032466531,0,0.035302527,0,0.1,0,0,0,0,0,0,0.16776906,1,positive
689,S(=O)(C)C1=CN(c2c(ccc(F)c2)C1=O)C,flosequinan,Source Mulliner,32.188931,1,1,0,0,2,0,6,0,26,0,2,16,11,48.938404,1.8822463,0,0,11,0,1,10,0,1,2,0,1,2.1303809,-2.4249225,-0.57576567,0.55406344,2.4445131,-2.4713619,-0.42788741,0.71456289,2.4423349,-2.0982625,-0.38052592,0.75645638,2.7747188,19.451071,1,0.05882353,6,27,2,17,3,1,0.05882353,19,0,11.869879,9.6758204,6.809401,7.7151785,7.5029078,6.1859522,2.5267091,3.5412414,0,0,0.84197044,8,0,-0.86355132,-0.41832665,-0.0021193665,2.3824346,-0.94445282,-0.28041321,0.13450359,2.4296088,-0.47011149,-0.17447159,0.16606222,2.6820159,12.456747,4.704,2.3397613,10.027018,3.7272098,1.8320253,2.3357999,3,0,1,0,0.43799999,-2.65979,6.1161022,0,1,11,1,2,1,0,2.3280001,-2.329,1.4434111,-1.4434111,0.1681554,0.42487627,38.450165,29.857702,29.744585,0,12.643121,0,0,73.140106,0,0,0,11.908636,13.566921,16.008261,0.75977695,0.5087173,0.18411109,0.24022305,0.4912827,0.056111969,171.19257,114.62392,41.483818,54.126938,110.69557,12.643121,0.5,1,2.3280001,-2.329,0.20146048,0.24474023,0.66976184,0.42159885,0.13125888,0.33023816,0.57840115,0.1989793,150.9104,94.994446,29.575182,74.409096,130.32506,44.833916,4,0,2,0.20146048,0.24474023,1,1.6781,3.1243138,29.773455,28.670422,0,27.047791,66.139099,0,70.143913,0,17.716862,6.1282902,47.948059,14.960114,12.245332,4.7363091,2.7567475,70.143913,5.6876111,84.137764,56.59,0.56510133,5.0874629,2.6701112,7.7263122,225.3195,284.17862,29.575182,0,0,0,167.03113,21.595228,29.575182,239.27,399,27,84,0.17235188,0,0.11666706,0,0,0,0,0,0,0,0,0.28901896,1,positive
690,Fc1ccc(cc1)C(=O)c1cc2nc([nH]c2cc1)NC(OC)=O,flubendazole,Source Mulliner,42.424515,0,0,3,3,4,0,15,0,35,3,7,23,14,62.995579,1.7998737,0,0,16,0,1,12,0,3,3,0,0,1.4994705,-2.218931,-0.65665859,0.68398249,2.266439,-2.3503025,-0.582672,0.78381002,2.3437808,-1.952908,-0.48448578,0.84909821,2.5888243,20.793484,3,0.12,16,37,2,25,2,5,0.2,19,0,16.396976,12.091374,9.0414515,10.568549,11.062881,6.7162175,4.059401,5.7659864,0,0,0.81193846,14,0,-0.81436777,-0.447402,0.09317863,2.3919926,-0.9933635,-0.31057432,0.20625439,2.4855716,-0.48232988,-0.21932507,0.21425666,2.6988924,17.811199,7.9200001,4.3456788,11.807068,5.1423712,2.7773132,2.6398404,6,2,1,0,2.937,-5.05302,8.2737169,0,1,16,1,3,3,0,4.02,-4.0209999,2.0953667,-2.0953667,0.17513779,0.15454718,29.414736,56.052963,9.0208454,25.696545,15.681574,0,19.199511,85.784325,0,0,0,31.158133,13.703812,2.6406472,0.71429586,0.46223509,0.16473758,0.28570417,0.53776491,0.12096657,205.96942,133.28693,47.50259,82.383675,155.06618,34.881084,0.5,1,4.02,-4.0209999,0.19402985,0.14175579,0.55702955,0.4849942,0.12296405,0.44297045,0.51500577,0.3200064,160.62119,139.84958,35.457066,127.7319,148.50351,92.274841,7,1,3,0.19402985,0.14175579,1,3.1113,0,47.800529,36.906437,0,30.233366,35.383869,0,127.79057,0,40.721424,8.1953897,58.724319,31.745644,25.906548,6.37115,24.198118,123.50229,13.004248,35.383869,84.080002,0.45137304,5.643856,3.4900389,8.7205067,288.35309,385.85187,27.133842,0,0,5.6825762,185.06355,45.843361,44.181568,313.28799,1301,34,120,0.46007341,0,0.18177834,0,0.1,0,0,0,0,0,0,0.74185175,1,positive
691,Fc1nc(N)c2ncn(c2n1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,fludarabine,Source Chen,34.866516,0,0,2,3,7,0,9,0,32,4,11,20,6,64.151527,2.0047352,0,0,10,0,1,12,0,5,4,0,0,1.7515098,-2.5108693,-0.67855549,0.75986838,2.77002,-2.7103457,-0.71180427,0.56717074,2.6369901,-2.3198555,-0.47248212,0.85498625,2.9579246,21.517485,2,0.090909094,10,34,0,22,4,2,0.090909094,24,0,14.438793,10.087916,5.5938582,6.0330157,9.5240755,5.8061733,1.9082483,2.0749149,4,0,0.91745478,9,0,-0.80363476,-0.43889606,0.17580996,2.5821691,-1.3347142,-0.53776473,0.040642899,2.5315762,-0.52611285,-0.24114102,0.24749286,2.8049467,14.917356,5.6528926,2.4934359,11.590303,4.3292599,1.8895155,2.508872,9,5,1,0,-1.7989399,-1.8594,6.3299117,1,1,15,1,3,3,1,0,0,2.841898,-2.841898,0.1099608,0.13806492,0,40.54361,75.345238,20.586502,30.972517,0,18.002869,0,0,0,23.273788,5.6825762,6.6511192,25.806377,0.64711237,0.24877548,0.15449794,0.3528876,0.75122452,0.19838966,159.74915,61.41386,38.140072,87.115456,185.45074,48.975388,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,246.86459,0,0,0,246.86459,0,5,1,3,0,0,1,-1.7454,109.05286,52.25568,38.669197,20.926258,0,0,0,20.644976,6.0398216,17.288033,6.2813802,10.999887,143.37148,8.2633629,25.44577,6.187367,49.682716,20.926258,0,139.53999,0.49991596,5.4594316,2.9699318,8.3672571,246.86459,310.89813,19.551485,0,0,17.742489,66.042221,78.124046,77.994736,285.23499,753,34,110,0.046885464,0,0.050130274,0,0,0,0,0,0,0,0,0.097015738,0,negative
692,Clc1cc2c(N(C)C(=O)CN=C2c2ccccc2F)cc1,fludiazepam,Source Mulliner,41.900517,0,0,2,2,2,0,12,0,33,0,2,21,16,57.445457,1.7407714,0,0,16,1,1,12,0,2,1,0,0,1.8384368,-2.3991022,-0.61090261,0.61317712,2.4268844,-2.5308397,-0.45286289,0.79974568,2.4304402,-2.0784144,-0.42136347,0.86350071,2.7445943,18.999483,1,0.043478262,12,35,2,23,2,1,0.043478262,21,0,14.982763,12.063092,9.248559,10.698306,10.075387,6.8132524,4.4189377,6.1910715,0,0,0.80665869,8,0,-0.8264181,-0.43674496,0.050386537,2.5166414,-1.0001423,-0.28044274,0.16770859,2.5961175,-0.46826234,-0.1931365,0.22610773,2.8292694,15.879017,6.6299357,3.2,11.765299,4.8325567,2.3032188,2.7074509,3,0,1,0,3.26,-4.8266702,8.1219959,0,1,18,1,3,1,0,3.1600001,-3.1600001,1.4503639,-1.4503639,0.17167661,0.21584541,44.971672,51.787575,22.213171,0,12.949531,0,0,61.274521,54.091755,0,0,11.908636,19.249496,0,0.84159368,0.52622133,0.11189995,0.15840632,0.47377869,0.046506375,234.3387,146.52441,31.158133,44.107662,131.92195,12.949531,0.5,1,3.1600001,-3.1600001,0.18006329,0.22025317,0.72946459,0.52622133,0.069131799,0.27053538,0.47377869,0.20140359,203.11676,146.52441,19.249496,75.32959,131.92195,56.080097,4,0,3,0.18006329,0.22025317,1,3.2929001,3.1243138,8.0155315,32.983234,18.439579,6.37115,49.682716,3.5006065,123.50229,0,56.865505,8.1767998,23.862217,31.745644,12.245332,9.8717566,2.7567475,123.50229,26.455109,72.04583,32.669998,0.48250595,5.523562,2.8474295,8.538784,278.44635,375.29626,19.249496,0,0,0,231.00624,19.649082,19.249496,302.73599,819,39,112,0.13972169,0,0.26324543,0,0.1,0,0,0,0,0,0,0.50296712,0,negative
693,FC(F)(F)c1cc(Nc2ccccc2C(O)=O)ccc1,flufenamic acid,Source Mulliner,35.68293,0,0,1,1,2,0,12,0,30,3,5,20,16,53.929581,1.7976527,0,0,14,0,3,10,0,1,2,0,0,1.9189945,-2.309011,-0.59947366,0.65940243,2.3606713,-2.215384,-0.50236219,0.74567091,2.4884181,-2.001008,-0.44844452,0.80164158,2.6173518,16.159069,3,0.14285715,12,31,1,21,2,4,0.19047619,18,0,14.750712,10.108157,7.6188021,9.0436058,9.376029,5.6433949,4.1487174,5.9048314,0,0,0.85711175,9,0,-0.80075109,-0.40534714,0.095614828,2.3487587,-0.89542431,-0.27798101,0.26019999,2.5050104,-0.46464759,-0.21251456,0.20412491,2.6443205,16.371881,6.8400002,4.4963264,11.379088,4.6543374,3.0122714,2.6481056,3,2,1,0,3.9347601,-4.0311499,6.8360658,0,1,12,1,2,3,0,4.184,-4.184,1.7390717,-1.7390717,0.24005303,0.1882908,13.399102,38.540169,8.6190128,0,10.324173,14.708499,9.0455017,49.019615,49.019615,0,35.725906,0,13.703812,7.7675405,0.77768892,0.62126172,0.085929081,0.22231108,0.37873831,0.13638201,194.32343,155.2365,21.471352,55.549526,94.636459,34.078175,0.44444445,0.80000001,4.184,-4.184,0.27820268,0.15535372,0.60021907,0.63010037,0.22890536,0.39978096,0.36989966,0.17087559,149.9785,157.44502,57.197258,99.894447,92.427917,42.697186,5,0,2,0.27820268,0.15535372,1,4.4587002,0,25.756214,0,25.385227,30.233366,0,7.7595162,141.14548,0,50.393833,6.8245001,23.862217,44.880341,33.144741,6.37115,23.524246,141.14548,7.7454643,0,49.330002,0.48464775,5.3923173,3.098897,8.3527985,249.87294,328.11707,0,0,0,5.6825762,189.05554,14.708499,32.816418,281.233,828,29,102,0.47365201,0,0.090546735,0,0.2,0,0,0,0,0,0,0.76419872,1,positive
694,FC12C(C3CC(C)C(O)(C(=O)COC(=O)C(C)(C)C)C3(CC1O)C)CC(F)C1=CC(=O)C=CC12C,flumethasone pivalate,Source Mulliner,77.450546,0,0,3,5,5,0,0,0,71,2,7,35,26,104.62301,1.4735634,0,0,27,0,2,36,0,0,6,0,0,1.6705465,-2.890944,-0.45426649,0.34327787,3.0044193,-2.9306364,-0.36390296,0.43360049,2.990947,-2.6710286,-0.24272464,0.53563631,3.2267509,46.551453,3,0.078947365,0,74,5,38,5,5,0.13157895,69,0,26.353006,21.230579,17.947229,18.645901,15.941084,12.334619,10.340442,11.146084,9,9,0.7684235,15,0,-0.78958988,-0.37249291,-0.031805102,3.4247575,-0.94447434,-0.2972227,3.6455855e-005,3.4356747,-0.53789502,-0.19212919,0.10833603,3.6366484,28.01939,8.7635508,3.7777777,24.420202,7.6056385,3.2686198,5.3066068,6,2,1,0,4.0890002,-4.5308299,12.519915,0,1,20,1,4,4,1,5.0149999,-5.0159998,2.9370949,-2.9370949,0.091236591,0.132301,115.16542,34.76263,20.418549,16.917038,20.648346,14.708499,0,71.569962,105.99329,0,0,23.817272,40.700764,18.038837,0.75574106,0.53884035,0.17101704,0.24425896,0.46115965,0.073241912,364.8269,260.12012,82.55687,117.91371,222.62048,35.356846,0.46666667,0.875,5.0149999,-5.0159998,0.13140579,0.13556619,0.63827848,0.25175035,0.20097815,0.36172155,0.74824965,0.16074339,308.12292,121.53012,97.020317,174.61768,361.21048,77.597359,8,1,4,0.13140579,0.13556619,0.42857143,3.4407001,50.770454,19.120686,99.401428,20.926258,13.232388,3.185575,0,52.929554,56.605217,229.87631,12.35516,82.58654,80.690681,13.232388,20.000463,0,109.53477,40.046944,199.95609,100.9,0.33549348,6.2479277,3.5730643,9.9807005,482.7406,643.62292,40.700764,0,0,0,343.49094,34.129295,67.834602,494.57498,3336,82,206,0.23778868,0,0.38992587,0,0.8,1,4,1,3,1,3,5.4277143,0,negative
695,Fc1ccccc1C1=NCC(=O)N(c2c1cc([N+](=O)[O-])cc2)C,flunitrazepam,Source Mulliner,42.424515,0,0,1,1,2,0,12,0,35,0,2,23,16,62.995579,1.7998737,0,0,16,0,1,12,0,3,3,0,0,1.8428975,-2.3965893,-0.62607354,0.64455599,2.4349296,-2.5309029,-0.48057479,0.75319129,2.4381769,-2.0799255,-0.4602192,0.80921066,2.7455475,19.835484,2,0.079999998,12,37,3,25,2,2,0.079999998,22,0,16.560114,12.192909,9.248559,10.698306,10.986071,6.8350611,4.4189377,6.1910715,0,0,0.81746703,9,0,-0.82626599,-0.43049669,0.057295952,2.5642776,-1.0001422,-0.29239285,0.14616118,2.6243095,-0.49136275,-0.20447281,0.18775001,2.8560381,17.811199,7.4861112,3.6651394,12.045238,4.9640512,2.3941972,2.5997033,6,0,1,0,2.6029999,-4.8826098,8.1583509,1,1,18,1,3,2,0,4.0229998,-4.0229998,1.8048446,-1.8048446,0.15063959,0.17344983,64.961731,55.815609,22.213171,0,12.949531,6.6995511,0,36.764713,24.509808,0,0,11.908636,53.180546,0,0.70679134,0.43723965,0.2252195,0.29320863,0.56276035,0.067989126,204.26503,126.3637,65.08918,84.738266,162.6396,19.649082,0.44444445,0.80000001,4.0229998,-4.0229998,0.22545364,0.17300522,0.60800213,0.5220477,0.18401362,0.39199787,0.4779523,0.20798424,175.71461,150.8735,53.180546,113.28867,138.12979,60.108131,5,1,3,0.22545364,0.17300522,1,2.5476999,3.1243138,15.101148,32.983234,69.374588,6.37115,49.682716,0,123.50229,0,20.473608,8.3412399,30.947832,31.745644,63.18034,6.37115,5.513495,123.50229,26.455109,32.897186,78.489998,0.45137304,5.643856,2.9724894,8.8019238,289.0033,383.24237,19.249496,0,0,0,207.63213,53.580132,19.249496,313.28799,1063,43,122,0.20041808,0,0.287305,0,0.1,0,0,0,0,0,0,0.58772308,1,positive
696,O1C2=CC(=O)C=CC2=C(c2c1cc(O)cc2)c1ccccc1C(O)=O,fluorescein sodium,Source Mulliner,47.211517,0,0,3,3,4,0,12,0,37,3,7,25,18,51.682022,1.3968114,0,0,20,0,0,12,0,0,5,0,0,1.6354841,-2.3540449,-0.68145812,0.73204881,2.3617067,-2.2600443,-0.58438081,0.7990362,2.4989784,-2.0301814,-0.51336837,0.90327805,2.6831954,16.950483,2,0.071428575,12,40,5,28,1,2,0.071428575,23,0,17.551678,12.892674,10.773502,12.84457,12.041714,7.5671282,6.3034182,8.9158163,0,0,0.78404182,9,0,-0.76355332,-0.49433446,0.085516661,2.5854466,-0.85422516,-0.38885152,0.16448365,2.7123389,-0.42970988,-0.23905662,0.2547783,2.8898625,18.367348,7.5526471,3.575254,12.479758,5.0414157,2.3548024,2.5166261,5,2,1,0,4.0900002,-5.3355999,8.9733257,0,1,22,1,4,2,0,4.0079999,-4.0100002,1.9129168,-1.9129168,0.15255566,0.18806317,18.880524,70.237961,0,8.458519,20.648346,14.708499,0,75.737961,36.764713,0,0,0,27.133842,18.038837,0.72289407,0.54256833,0.15544133,0.2771059,0.45743164,0.12166458,210.07968,157.67535,45.17268,80.529526,132.93384,35.356846,0.44444445,0.80000001,4.0079999,-4.0100002,0.15818363,0.16209476,0.70240349,0.58473808,0.14682578,0.29759651,0.41526195,0.15077074,204.12491,169.93025,42.668922,86.484283,120.67894,43.815365,5,0,4,0.15818363,0.16209476,1,3.12479,36.385113,13.433075,23.862217,28.570801,33.418941,8.4290028,0,176.43184,0,10.486856,8.9326096,47.724434,36.385113,28.570801,28.472584,0,176.43184,13.433075,0,83.830002,0.43513325,5.8073549,3.0166893,9.0501804,290.60919,423.84344,13.566921,0,0,0,194.5032,25.670774,54.267685,332.311,1304,45,138,0.46902403,0,0.44418269,0,0.1,0,1,0,0,0,0,2.0132067,1,positive
697,S1c2c(cc(cc2)C(F)(F)F)\C(\c2c1cccc2)=C\CCN1CCN(CC1)CCO,flupenthixol,Source Mulliner,64.722824,0,0,2,3,3,0,12,0,55,1,4,30,27,91.081566,1.6560285,0,0,23,0,3,25,0,2,1,0,1,1.3469099,-2.7925243,-0.61531109,0.6543017,2.6860998,-2.9085729,-0.49163741,0.66942269,2.5976768,-2.5080178,-0.43848509,0.82506388,2.9614282,37.179176,5,0.15151516,12,58,1,33,4,6,0.18181819,45,0,21.139618,17.475935,13.775657,15.27781,14.45284,11.017593,7.0123076,8.9797468,0,0,0.78291768,15,0,-0.85782111,-0.38509151,0.062026951,2.7875881,-0.96531403,-0.27629101,0.23910521,2.8657773,-0.52058583,-0.18534423,0.17925389,3.0591166,23.168043,10.29244,5.6887932,19.799198,8.7458115,4.814465,5.7720022,3,1,1,0,4.2507601,-4.9263501,11.581231,0,1,23,1,4,7,1,5.0619998,-5.0619998,2.0515728,-2.0515728,0.20347306,0.19192454,147.23856,59.813694,0,0,10.324173,0,9.0455017,64.34655,68.780235,0,35.725906,0,0,7.7675405,0.93266904,0.43821776,0.019272277,0.067330956,0.56178224,0.048058681,375.90494,176.62022,7.7675405,27.137215,226.42192,19.369675,0.46666667,0.875,5.0619998,-5.0619998,0.22994864,0.16001581,0.53110641,0.411149,0.18734758,0.46889359,0.58885098,0.28154603,214.05827,165.71037,75.508972,188.98389,237.33177,113.47491,8,0,4,0.22994864,0.16001581,0.30000001,4.7304902,25.385227,6.2486277,0,134.7493,9.5567245,3.1014678,7.7595162,141.14548,18.868406,77.099884,11.27268,0,76.514191,14.046559,9.5567245,0,160.01389,131.56372,32.21954,26.709999,0.37824166,6.044394,3.6887107,9.5141916,403.04214,555.00854,0,0,0,0,367.86734,0,13.566921,434.526,2618,49,160,0.49390197,0,0.7638523,1,0.5,1,1,0,0,0,2,2.7577543,0,negative
698,S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)CCOC(=O)CCCCCCCCC)cc(cc2)C(F)(F)F,fluphenazine decanoate,Source Mulliner,95.133888,0,0,2,3,3,0,12,0,85,0,3,41,35,133.07346,1.5655701,0,0,32,0,3,44,0,3,2,0,1,1.1080594,-2.7987714,-0.50582576,0.55573082,2.6966228,-2.9125166,-0.39691934,0.67206955,2.8102944,-2.5153263,-0.32947645,0.71008939,2.9711709,62.804108,15,0.34090909,12,88,1,44,10,17,0.38636363,75,0,29.080929,25.079042,20.562267,21.934664,19.846687,16.025467,10.876044,12.520186,0,0,0.73788977,25,0,-0.85810608,-0.3842847,-0.027877742,2.9084396,-0.96558428,-0.27808696,0.15809712,2.9729128,-0.53241551,-0.16272588,0.15822896,3.1660933,33.884296,17.477736,10.838806,29.762299,15.299891,9.4653807,11.106339,5,0,0,2,7.95576,-9.1669798,16.303129,0,1,22,0,4,17,3,5.6069999,-5.6059999,2.7948768,-2.7948768,0.14936987,0.11231936,272.1044,55.548306,0,0,0,14.708499,9.0455017,78.677147,115.22598,0,35.725906,0,13.566921,2.503756,0.93330389,0.41148394,0.026914259,0.066696115,0.58851606,0.039781854,557.28174,245.69971,16.070677,39.824677,351.40671,23.754002,0.47999999,0.92307693,5.6069999,-5.6059999,0.20759764,0.14448805,0.66068232,0.26720542,0.11983994,0.33931768,0.73279458,0.21947774,394.49765,159.55006,71.557205,202.60876,437.55637,131.05157,13,0,4,0.20759764,0.14448805,1,8.3112001,3.1243138,13.994092,34.862103,150.00331,3.185575,3.1014678,7.7595162,123.50229,169.81564,115.93939,16.019899,34.862103,51.128967,13.985298,3.185575,5.513495,293.31793,157.74876,65.545555,36.02,0.29629606,6.4594316,4.429327,10.360272,597.10645,801.99371,13.566921,0,0,0,535.00824,17.212255,13.566921,591.78296,7694,61,206,0.94097978,1,0.97079879,1,0.7,1,3,1,2,1,5,5.6117787,1,positive
699,S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)CCOC(=O)CCCCCC)cc(cc2)C(F)(F)F,fluphenazine enanthate,Source Mulliner,85.853134,0,0,2,3,3,0,12,0,76,0,3,38,32,123.03002,1.618816,0,0,29,0,3,38,0,3,2,0,1,1.1667234,-2.798759,-0.50582576,0.55573082,2.6964729,-2.9125166,-0.39691934,0.67206955,2.7582979,-2.515281,-0.32947645,0.71008939,2.9711249,56.244865,12,0.29268292,12,79,1,41,7,14,0.34146342,66,0,26.959608,22.957722,18.440947,19.813345,18.346687,14.525467,9.3760443,11.020186,0,0,0.7543534,22,0,-0.85810548,-0.38431051,-0.027877742,2.8893645,-0.96558398,-0.27829644,0.1580974,2.9528687,-0.53203195,-0.16272591,0.15822898,3.1509027,30.947056,15.290816,9.257143,26.893768,13.235593,7.9907608,9.3672361,5,0,0,2,6.6297598,-7.6213198,14.89775,0,1,22,0,4,14,3,5.6069999,-5.6059999,2.6357059,-2.6357059,0.15839034,0.11910234,246.51208,55.548306,0,0,0,14.708499,9.0455017,78.677147,89.12204,0,35.725906,0,13.566921,2.503756,0.92698216,0.40262499,0.029465305,0.073017851,0.59737498,0.043552544,505.58548,219.59578,16.070677,39.824677,325.81439,23.754002,0.5,1,5.6069999,-5.6059999,0.20759764,0.14448805,0.62852037,0.29253227,0.13119888,0.37147963,0.70746773,0.24028076,342.80139,159.55006,71.557205,202.60876,385.86011,131.05157,11,0,4,0.20759764,0.14448805,1,7.1409001,3.1243138,13.994092,34.862103,150.00331,3.185575,3.1014678,7.7595162,123.50229,113.21043,115.93939,14.6348,34.862103,51.128967,13.985298,3.185575,5.513495,236.71272,157.74876,65.545555,36.02,0.31455502,6.3575521,4.245223,10.153223,545.41016,728.70618,13.566921,0,0,0,487.58276,17.212255,13.566921,549.70197,5890,58,194,0.94580019,1,0.95967042,1,1,1,3,1,2,1,5,5.9054708,1,positive
700,F[C@@H]1C2=CC(=O)C=C[C@@]2([C@@H]2[C@H]([C@@H]3CC[C@](O)(C(=O)CO)[C@]3(C[C@@H]2O)C)C1)C,fluprednisolone,Source Mulliner,59.530411,0,0,2,3,5,0,0,0,54,3,8,27,20,78.533653,1.454327,0,0,21,0,1,27,0,0,5,0,0,1.7132298,-2.913609,-0.5182392,0.56161153,2.9790573,-2.9070668,-0.48139793,0.51243126,2.99827,-2.6746173,-0.38488686,0.67471337,3.2153637,32.63559,2,0.06666667,0,57,4,30,6,2,0.06666667,53,0,19.775656,15.690438,13.154336,13.775657,12.581188,9.7222118,8.2977123,9.0646801,8,0,0.77140146,12,0,-0.79953265,-0.40558317,0.044244189,3.3183448,-0.94576776,-0.35758168,0.0084342742,3.3466668,-0.53696597,-0.22647493,0.15360515,3.5388229,20.280001,6.5,2.5927978,17.675766,5.6338954,2.2380574,3.6882746,5,3,1,0,1.926,-3.1717701,9.6605406,0,1,20,1,4,2,0,4.355,-4.3559999,2.3629653,-2.3629653,0.089194275,0.16565855,72.511559,34.76263,20.418549,16.917038,30.972517,0,0,61.523602,49.750259,0,0,11.908636,27.133842,23.30262,0.73276836,0.49718881,0.1785363,0.26723161,0.50281119,0.088695325,255.88364,173.61896,62.345097,93.317619,175.58229,30.972517,0.5,1,4.355,-4.3559999,0.12422503,0.15610652,0.57038647,0.29014313,0.21995494,0.4296135,0.70985687,0.20965856,199.17969,101.31835,76.80854,150.02158,247.8829,73.213036,6,1,4,0.12422503,0.15610652,0.33333334,1.5056,76.155678,11.375222,64.539322,20.926258,13.232388,3.185575,0,52.929554,75.473625,81.612144,9.5327396,47.724434,91.115791,13.232388,20.000463,0,128.40317,32.301479,66.652031,94.830002,0.41024774,5.9068904,3.1632514,9.2508001,349.20126,490.58762,27.133842,0,0,0,229.75699,16.917038,67.834602,378.44,1553,62,160,0.30281511,0,0.18929362,0,0.1,0,0,0,0,0,0,0.59210873,1,positive
701,Fc1ccc(cc1)C1=NC(=O)N(c2c1ccc(c2)C)C(C)C,fluproquazone,Source Mulliner,46.574482,0,0,1,1,2,0,12,0,39,0,2,22,17,59.585167,1.5278249,0,0,18,0,1,17,0,2,1,0,0,1.7825916,-2.5823452,-0.58824277,0.60117024,2.5373178,-2.6232722,-0.44810757,0.75627398,2.5551355,-2.3039658,-0.4166733,0.77418965,2.8275049,24.045519,2,0.083333336,12,41,2,24,4,2,0.083333336,27,0,15.853006,12.799442,11.118802,12.568549,10.469234,7.2598343,5.7141018,7.4980373,0,0,0.72598225,10,0,-0.81364137,-0.39440385,0.028644128,2.6051109,-0.98882717,-0.27578712,0.18179788,2.6948504,-0.51575488,-0.18814778,0.16925348,2.9072213,16.84375,6.8571429,3.4404707,11.793122,4.7120996,2.332284,2.5259259,3,0,1,0,4.5190001,-5.27668,8.5151138,0,1,17,1,3,2,0,3.092,-3.092,1.4026438,-1.4026438,0.24928197,0.20637456,45.951515,47.52219,9.0208454,0,0,0,17.440542,119.72609,24.509808,0,5.6825762,25.475557,0,0,0.85468382,0.59389347,0.086261578,0.14531617,0.40610656,0.059054598,252.41302,175.39403,25.475557,42.9161,119.93509,17.440542,0.5,1,3.092,-3.092,0.27199224,0.2137775,0.84242815,0.40345156,0.06517981,0.15757184,0.59654844,0.09239202,248.79358,119.151,19.249496,46.535553,176.17813,27.286055,5,0,3,0.27199224,0.2137775,1,4.3199201,3.1243138,7.5867038,13.102986,0,9.5567245,16.78553,0,123.50229,0,141.55713,8.6229,23.862217,31.745644,12.245332,13.538693,2.7567475,123.50229,7.5867038,99.978043,32.669998,0.46637034,5.5849624,3.0662384,8.6519413,295.32913,408.19867,19.249496,0,0,0,239.83902,24.140093,19.249496,296.345,973,38,118,0.13615595,0,0.44638708,0,0.2,0,0,0,0,0,0,0.782543,1,positive
702,S(C(=O)[C@]1(OC(=O)c2occc2)[C@@]2([C@H]([C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C2)C[C@H]1C)C)CF,fluticasone furoate,Source Mulliner,76.239998,0,0,3,4,4,0,5,0,66,1,5,37,26,109.40194,1.6576052,0,0,27,0,3,29,0,0,6,0,1,1.5663191,-2.8897612,-0.51201189,0.4843584,3.0064118,-2.9272602,-0.4371919,0.54730546,2.9935706,-2.6703756,-0.33986959,0.62814647,3.2283003,44.298004,4,0.097560972,5,70,5,41,3,6,0.14634146,60,0,26.965891,21.526373,16.679279,17.84457,17.3629,13.313735,9.4422302,10.690742,9,0,0.83425218,14,0,-0.82790285,-0.39958683,0.006093422,3.4255931,-0.91421545,-0.29075891,0.11556761,3.4479823,-0.53789413,-0.20769136,0.15450665,3.6445343,28.525877,9.8240147,3.8476331,24.884811,8.5362148,3.3337431,5.7411375,6,1,1,1,5.0339999,-6.7171998,13.211812,0,1,25,0,5,5,3,5.6360002,-5.6370001,3.1493578,-3.1493578,0.10487315,0.14527372,76.776947,61.798286,27.222321,16.917038,20.758753,0,14.708499,96.079773,69.51088,0,0,35.725906,43.204517,10.271297,0.73641485,0.53870243,0.18859743,0.26358515,0.46129754,0.07498771,348.30524,254.79237,89.201721,124.66898,218.18185,35.467255,0.5,1,5.6360002,-5.6370001,0.1428318,0.12063154,0.58726412,0.40372241,0.26095667,0.41273585,0.59627759,0.15177917,277.7608,190.95029,123.42578,195.21342,282.02393,71.787636,7,0,5,0.1428318,0.12063154,0.48648649,4.9267998,25.385227,17.485846,75.539207,23.169008,42.543427,12.692922,0,108.12235,56.605217,177.07793,12.86093,92.09388,70.265564,13.232388,25.449284,0,164.72757,40.654854,132.19759,93.809998,0.32703882,6.3575521,3.4614229,10.174932,472.97421,645.58777,40.700764,0,0,0,321.09021,69.126106,54.267685,538.58301,3621,85,216,0.44742268,0,0.83673877,1,0.9,1,4,1,4,1,4,7.1841617,0,negative
703,S(C(=O)[C@]1(OC(=O)CC)[C@@]2([C@H]([C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C2)C[C@H]1C)C)CF,fluticasone propionate,Source Mulliner,73.251579,0,0,3,4,4,0,0,0,65,1,5,34,26,105.41289,1.6217368,0,0,25,0,3,31,0,0,5,0,1,1.8140275,-2.8899601,-0.4859558,0.37664527,3.006429,-2.9274673,-0.40777236,0.46840408,2.9937818,-2.6704919,-0.27249122,0.5620634,3.2285907,44.568417,4,0.10810811,0,68,5,37,3,6,0.16216215,63,0,25.26722,20.593182,16.154337,16.853006,15.828424,12.729227,9.2975483,10.064516,9,0,0.81824875,13,0,-0.78931576,-0.38947815,-0.017721392,3.4255245,-0.91430509,-0.30488566,0.079303294,3.4473379,-0.53789502,-0.21001421,0.1449265,3.6433949,27.046019,9.0814295,3.5173407,24.463383,8.1883278,3.1644001,5.8915939,5,1,1,1,5.132,-5.4068599,12.340049,0,1,20,1,4,5,1,5.046,-5.0469999,2.7297459,-2.7297459,0.096291453,0.14235047,106.80519,34.76263,22.956936,8.458519,20.758753,14.708499,0,71.569962,88.258553,0,0,35.725906,43.204517,7.7675405,0.73149145,0.54184383,0.1905546,0.26850855,0.45815617,0.077953942,332.8118,246.52649,86.697968,122.16522,208.45053,35.467255,0.46153846,0.85714287,5.046,-5.0469999,0.1305985,0.1347335,0.57644087,0.31964657,0.26577613,0.42355913,0.68035346,0.157783,262.26736,145.43184,120.92203,192.70967,309.54517,71.787636,7,0,4,0.1305985,0.1347335,0.44117647,4.4299998,25.385227,17.485846,99.401428,23.169008,13.232388,3.185575,0,52.929554,75.473625,210.40395,12.08688,82.58654,70.265564,13.232388,20.000463,0,128.40317,40.654854,165.52361,80.669998,0.34317648,6.2094536,3.3394637,9.9335718,454.97702,611.76746,40.700764,0,0,0,334.69019,36.105354,54.267685,500.578,2835,81,196,0.24047142,0,0.69189703,1,1,1,4,1,3,1,4,5.9323683,1,positive
704,[nH]1nc(nn1)-c1ccccc1-c1ncc(cc1)Cn1nc(nc1CCCC)CCCC,forasartan,Source Mulliner,67.950203,0,0,3,5,7,0,22,0,59,2,9,31,20,84.428078,1.4309844,0,0,23,0,0,28,0,8,0,0,0,1.2644099,-2.5772185,-0.55200666,0.56477034,2.557471,-2.465071,-0.45692983,0.57956356,2.6712308,-2.3376026,-0.40456054,0.75597924,2.8008876,35.889797,10,0.29411766,22,62,0,34,5,10,0.29411766,40,0,21.468044,18.121695,14.491199,15.940947,15.279519,10.988471,8.0015831,9.6801996,0,0,0.71296155,16,0,-0.81940299,-0.3574613,0.024396492,2.6757092,-0.96363854,-0.30580246,0.077220589,2.7649872,-0.53142709,-0.18357268,0.17627865,2.9389887,24.134949,12.459259,6.5333333,17.310787,8.8297052,4.5894413,4.9306183,8,1,1,0,4.1430001,-5.8675699,12.203989,0,1,22,1,4,10,1,4.2880001,-4.2880001,1.9906149,-1.9906149,0.1076574,0.1279137,115.34257,58.28035,11.190562,11.190562,19.809576,0,0,45.025574,116.1725,18.842079,17.034857,5.6825762,5.6825762,0,0.92651868,0.49131009,0.02678857,0.073481321,0.50868994,0.046692751,393.07907,208.44017,11.365152,31.174728,215.81361,19.809576,0.5,1,4.2880001,-4.2880001,0.13199627,0.16487873,0.73767209,0.30294541,0.12442499,0.26232791,0.69705456,0.13790292,312.96017,128.52574,52.787773,111.29361,295.72806,58.505833,8,0,4,0.13199627,0.16487873,1,4.52004,0,101.87714,16.540485,0,7.8414154,37.736813,0,134.52928,75.473625,85.091606,11.93977,0,101.87714,16.540485,7.8414154,11.455817,254.72348,0,66.652031,98.059998,0.36875206,6.0874629,3.8082228,9.6002989,424.25378,584.22925,43.366734,0,0,0,302.44302,33.57169,65.947281,416.53299,3038,44,158,0.067850754,0,0.64876968,1,0.8,1,3,1,3,1,4,5.5166206,0,negative
705,O=C(N)c1cc2c3C[C@H](NC)CCc3[nH]c2cc1,frovatriptan succinate;frovatriptan,Source Mulliner_Liew_Chen,40.07748,1,1,0,0,2,0,9,0,35,3,5,18,13,51.980183,1.4851481,0,0,14,0,0,17,0,3,1,0,0,1.7018348,-2.6932085,-0.57671738,0.60573977,2.6507099,-2.7777812,-0.50298482,0.65235573,2.6606841,-2.4260874,-0.42016336,0.76863873,2.9203413,20.202518,2,0.1,10,37,1,20,4,2,0.1,26,0,12.698306,10.41632,8.4307213,9.2840929,8.6858721,6.2931118,4.5116372,5.5993195,1,0,0.71765679,9,0,-0.86115789,-0.39727476,0.064758927,2.6547585,-1.3703454,-0.32365277,0.14848812,2.7214043,-0.51725954,-0.21140604,0.19090676,2.9389563,13.005,5.1747918,2.4000001,9.5758581,3.7355006,1.7071445,1.9872568,4,4,1,0,1.552,-2.2674301,7.0519357,0,1,15,1,3,2,0,3.3840001,-3.385,1.5176464,-1.5176464,0.16441372,0.24106967,63.616001,12.796158,8.6190128,25.857038,12.949531,0,0,88.31588,0,0,0,0,13.566921,6.9249015,0.85625613,0.46769753,0.08808177,0.14374386,0.53230244,0.055662088,199.20409,108.8077,20.491823,33.441353,123.83775,12.949531,0.44444445,0.80000001,3.3840001,-3.385,0.1607565,0.26587889,0.56644452,0.31260997,0.11629061,0.43355551,0.68739003,0.31726488,131.78073,72.727287,27.054482,100.86472,159.91817,73.810234,5,0,3,0.1607565,0.26587889,0.55555558,1.3434401,50.90794,5.2587838,20.767498,0,32.990112,70.633995,0,57.646656,18.868406,0,7.1689301,23.862217,0,34.79628,13.109866,37.614288,109.53477,5.2587838,32.897186,70.910004,0.53921634,5.321928,2.9240994,8.0466852,232.64545,339.03391,13.566921,0,0,23.425066,155.4747,12.949531,42.674564,243.31,577,29,98,0.1532664,0,0.14235054,0,0,0,0,0,0,0,0,0.29561695,1,positive
706,OC(=O)CC1(CCCCC1)CN,gabapentin,Source Mulliner_Liew_Chen,29.87948,1,0,0,1,3,0,0,0,29,3,6,12,8,40.865257,1.4091468,0,0,9,0,0,17,0,1,2,0,0,2.4815419,-2.8406591,-0.34290802,0.34583509,2.8000414,-2.812474,-0.30089736,0.33713478,2.9040453,-2.5898848,-0.17423017,0.44726035,3.0494976,18.882519,3,0.25,0,29,1,12,5,3,0.25,28,0,9.0270977,7.3825598,5.9497476,6.0270977,5.684269,4.6037464,3.767767,3.8224618,0,0,0.70112807,6,0,-0.83900243,-0.37534311,0.051847741,2.6580272,-1.3635622,-0.26710194,0.048965909,2.7300825,-0.52829653,-0.18329239,0.12533014,2.8760436,10.083333,4.296875,2.7777777,9.3023129,3.932668,2.5264907,3.0485756,3,3,1,0,0.99800003,-1.20859,4.7572055,0,1,6,1,1,5,0,0,0,1.1841547,-1.1841547,0.21970251,0.27973816,68.416718,0,17.238026,0,10.324173,14.708499,0,30.594952,26.103939,0,0,0,13.566921,14.418659,0.72862905,0.4334527,0.14324261,0.27137095,0.56654727,0.12812832,142.35364,84.684471,27.98558,53.018253,110.68742,25.032671,0.5,1,0,0,0,0,1,0,0,0,1,0,195.37189,0,0,0,195.37189,0,3,0,1,0,0,0,1.3703001,32.897186,7.7454643,23.862217,43.824806,0,0,0,0,113.21043,0,4.6825199,23.862217,0,25.385227,0,32.897186,113.21043,26.185041,0,63.32,0.65002245,4.5849624,2.4121423,6.8762913,195.37189,244.23499,0,0,0,0,115.15047,14.708499,44.876331,171.23999,193,15,56,0.14520067,0,0.0027967119,0,0,0,0,0,0,0,0,0.14799738,1,positive
707,O(Cc1ccccc1)CC(N(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C(O)=O,gadobenate dimeglumine,Source Mulliner,71.512581,0,0,3,5,14,0,6,0,67,10,24,36,17,111.93176,1.6706233,0,0,22,0,0,31,0,3,11,0,0,2.7580431,-2.7115965,-0.52339226,0.47013798,2.6675718,-2.8663282,-0.50038129,0.39839441,2.5179021,-2.4450612,-0.31382781,0.60584694,2.9180393,46.535416,20,0.55555558,6,67,5,36,13,20,0.55555558,56,0,27.087212,19.562368,13.53517,14.648053,16.972141,10.8794,5.3753738,6.5993195,1,1,0.81171387,17,0,-0.83821493,-0.48056766,0.1024851,2.8331523,-0.97929126,-0.47256371,0.037762426,2.7443023,-0.51719385,-0.23988429,0.21082792,3.0573852,34.027779,19.120983,16.557291,27.855385,15.558366,13.415445,12.038452,14,5,0,2,-0.727,-1.17395,12.486258,0,1,6,0,1,20,3,9.9840002,-9.9840002,4.5146952,-4.5146952,0.0618513,0.082647517,86.892387,159.44884,3.1459606,0,51.620865,73.542496,0,2.2085397,61.274521,0,0,0,67.834602,41.341457,0.57183397,0.31546879,0.19947769,0.42816606,0.68453121,0.22868837,312.97025,172.65912,109.17606,234.33942,374.65054,125.16336,0.47058824,0.8888889,9.9840002,-9.9840002,0.06600561,0.081129804,0.31861871,0.31546879,0.19947769,0.68138129,0.68453121,0.48190361,174.3831,172.65912,109.17606,372.92657,374.65054,263.75052,9,0,1,0.06600561,0.081129804,1,-0.83279997,0,48.100262,134.29294,295.36902,3.185575,0,0,88.215919,0,20.926258,12.2723,130.31097,9.372942,126.92613,7.1675434,0,109.14218,207.1702,0,205.45,0.30954343,6.1699252,3.8907034,10.076218,547.30963,632.61206,2.503756,0,0,0,294.46356,73.542496,138.17296,513.5,4548,45,164,0.091394387,0,0.45370653,0,0.4,0,0,0,0,0,0,0.9451009,0,negative
708,OC(C(N1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O)CO)CO,gadobutrol,Source Mulliner,65.968964,0,0,3,5,13,0,0,0,65,9,22,31,15,106.8922,1.6444954,0,0,18,0,0,34,0,4,9,0,0,3.0154235,-2.785006,-0.52329075,0.4656772,2.7191396,-2.9308701,-0.50179595,0.39662033,2.5687482,-2.5149941,-0.31067979,0.59797531,2.974371,47.963039,10,0.32258064,0,65,3,31,7,10,0.32258064,62,0,23.38854,17.54397,11.847089,12.07914,14.654305,10.121041,4.2104902,4.3745747,2,2,0.7959078,13,0,-0.84259653,-0.46194521,0.10716726,3.0378981,-0.97636247,-0.48259351,0.00024152953,2.9304724,-0.52563202,-0.24157779,0.21640514,3.2600725,29.032259,15.76875,12.148761,26.523394,14.361032,11.038911,12.287203,13,6,0,2,-3.8789999,1.28916,10.808066,0,1,12,0,0,22,5,8.9399996,-8.9399996,4.1211305,-4.1211305,0.066432916,0.095453739,173.78477,128.71509,0,0,61.945034,44.125496,0,0,0,0,0,0,40.700764,46.60524,0.61003077,0.17606404,0.17606404,0.38996923,0.82393593,0.21390519,302.49985,87.306007,87.306007,193.37654,408.5704,106.07053,0.38461539,0.625,8.9399996,-8.9399996,0.073713645,0.09060403,0.24084795,0.17606404,0.17606404,0.75915205,0.82393593,0.58308804,119.43081,87.306007,87.306007,376.44559,408.5704,289.13959,8,0,1,0.073713645,0.09060403,0.74193549,-3.8241,76.155678,35.733646,82.03727,320.84357,0,0,0,0,0,0,10.77668,71.586647,88.652931,76.155678,10.450618,0,0,267.92426,0,185.55,0.3451173,5.9541965,3.4570615,9.6722946,495.8764,566.00653,0,0,0,0,282.56958,44.125496,122.10229,450.48898,2666,44,142,0.13845399,0,0.020320224,0,0.4,0,0,0,0,0,0,0.55877423,0,negative
709,OC(=O)CCCCCC\C=C\C\C=C\C\C=C\CCCCC,gamma-homolinolenic acid,Source Mulliner,59.47496,0,0,2,3,2,0,0,0,56,2,4,22,19,63.799576,1.1392782,0,0,20,0,0,34,0,0,2,0,0,2.9446285,-2.6593299,-0.5499025,0.59534955,2.613802,-2.5092652,-0.46892652,0.70114827,2.7678635,-2.4115133,-0.41807273,0.7302646,2.8613782,38.127037,15,0.71428573,0,55,4,21,8,15,0.71428573,51,0,16.305273,14.304845,13.449383,14.305272,10.770056,8.9378805,8.51015,9.6153555,0,0,0.6198284,20,0,-0.79923314,-0.37430611,0.073478721,2.5284309,-0.87253523,-0.24455732,0.15055314,2.6773982,-0.53111768,-0.19950728,0.19054683,2.7678087,22,19.047619,21.052631,18.823561,16.169367,17.769413,13.834775,2,1,1,1,5.7740002,-7.5816898,9.6632843,0,1,3,0,0,15,2,2.948,-2.948,1.6333861,-1.6333861,0.15892605,0.20281023,123.86674,25.592316,0,0,10.324173,14.708499,0,60.909191,127.08235,0,0,0,13.566921,7.7675405,0.87919492,0.54537868,0.055584878,0.12080508,0.45462132,0.065220207,337.45059,209.326,21.334461,46.367134,174.49173,25.032671,0.5,1,2.948,-2.948,0.22354138,0.22048847,0.64228022,0.24715868,0.24715868,0.35771975,0.75284129,0.11056107,246.51855,94.863884,94.863884,137.29918,288.95386,42.435299,10,0,0,0.22354138,0.22048847,0,6.4407001,0,7.7454643,23.862217,25.385227,0,0,0,105.85911,226.42087,33.326015,9.6133804,23.862217,0,25.385227,0,0,332.27997,7.7454643,33.326015,37.299999,0.42561889,5.3923173,4.1197438,8.5286617,383.81772,494.47556,0,0,0,0,313.96136,14.708499,27.133842,306.48999,1752,19,84,0.56199253,1,0.025356397,0,0.8,1,2,1,2,1,4,4.3873491,0,negative
710,Fc1cc2c(nc1N1CC(CN)/C(=N\OC)/C1)N(C=C(C(O)=O)C2=O)C1CC1,gemifloxacin mesylate;gemifloxacin,Source Mulliner,54.280861,0,0,2,4,6,0,6,0,48,3,9,28,14,86.971344,1.8119031,0,0,18,0,1,20,0,5,4,0,0,1.5020827,-2.5401087,-0.61438704,0.63373166,2.7650399,-2.73138,-0.5617283,0.73758173,2.8082638,-2.2804697,-0.42464551,0.8003996,3.0296488,31.51914,5,0.16129032,6,51,4,31,4,5,0.16129032,41,0,19.999271,15.261063,10.844935,11.72325,13.439091,8.9780426,4.8912473,5.7659864,1,1,0.82276529,13,0,-0.8366589,-0.44021156,0.079573773,2.7363815,-1.3634163,-0.40123454,0.17222063,2.7325711,-0.512312,-0.25207293,0.23306699,3.0083153,21.240376,8.6257086,3.8797061,16.161932,6.4922643,2.8975461,3.747412,9,3,1,0,0.242,-2.3387699,9.6931658,0,1,20,1,4,6,1,6.1269999,-6.1269999,2.5794187,-2.5794187,0.11472755,0.12767394,110.65348,55.232677,41.82769,9.0208454,18.782692,14.708499,0,29.65753,0,10.885262,0,17.591211,33.036201,14.418659,0.72306585,0.29675236,0.18280882,0.27693418,0.70324767,0.09412536,257.2775,105.58887,65.046074,98.537262,250.22589,33.491192,0.46153846,0.85714287,6.1269999,-6.1269999,0.11522768,0.16157989,0.41428167,0.34381592,0.17993267,0.58571833,0.65618408,0.40578565,147.40753,122.33478,64.022697,208.40723,233.47998,144.38452,7,1,4,0.11522768,0.16157989,0.75,0.75160003,39.145817,32.975353,48.183968,80.703964,31.458588,57.969303,0,34.85754,37.736813,19.615953,9.8946695,58.943195,51.145504,45.165668,10.353119,37.553028,72.594353,71.50856,35.383869,121.35,0.39893496,5.9541965,3.4222326,9.3398085,355.81476,473.26617,30.134758,0,0,0,198.53659,58.150055,75.011093,389.38699,1953,50,154,0.033597689,0,0.22040443,0,0,0,0,0,0,0,0,0.25400212,1,positive
711,O1C2CC34C56C(OC(=O)C5O)OC3(C2(O)C(C)C1=O)C(OC4CC6C(C)(C)C)=O,ginkgolide-a,Source Mulliner,58.421032,0,0,2,3,6,0,0,0,53,2,8,29,16,78.5728,1.4825056,0,0,20,0,0,24,0,0,9,0,0,1.6526856,-2.7706151,-0.42571846,0.51292104,3.1307683,-2.775774,-0.45020312,0.44121477,3.0251298,-2.5401566,-0.26975459,0.64231175,3.3209953,36.774967,0,0,0,58,3,34,4,1,0.029411765,55,0,20.938793,16.63048,12.878315,13.110366,13.402409,10.107208,7.2537246,7.3817163,10,10,0.84673011,9,0,-0.80296159,-0.43669012,0.014555142,3.4510126,-0.9609614,-0.38406205,-0.019045057,3.3877614,-0.54283631,-0.22169012,0.1250696,3.6445217,19.66782,5.1428571,1.5931319,17.852007,4.6512451,1.437023,2.8632433,9,2,1,0,0.63700002,-3.97804,9.2866716,0,1,24,0,6,1,2,4.9200001,-4.9200001,3.0966218,-3.0966218,0.096373402,0.12328686,76.776947,21.966473,4.9049287,16.059837,20.648346,44.125496,0,17.402626,74.990707,0,0,0,43.204517,23.046349,0.61814427,0.46234939,0.19308016,0.3818557,0.53765059,0.18877555,212.10152,158.64421,66.25087,131.0247,184.48203,64.773842,0.44444445,0.80000001,4.9200001,-4.9200001,0.1339431,0.13821138,0.54275018,0.19308016,0.19308016,0.45724982,0.80691981,0.26416966,186.23183,66.25087,66.25087,156.89441,276.87537,90.643539,5,1,6,0.1339431,0.13821138,0.13793103,-0.34029999,50.770454,23.236393,143.51865,0,8.8215923,0,0,0,37.736813,133.30406,9.0621595,115.5862,50.770454,8.8215923,27.932449,0,37.736813,23.236393,133.30406,128.59,0.40518862,6.0874629,2.8672247,9.503788,343.12622,482.32959,43.204517,0,0,0,179.04343,66.345268,70.338364,408.40298,1612,79,194,0.084945545,0,0.21051407,0,0,0,1,0,0,0,0,1.2954596,0,negative
712,O1C2C(O)(C34OC5OC(=O)C(O)C56C3(C(OC4=O)CC6C(C)(C)C)C2O)C(C)C1=O,ginkgolide-b,Source Mulliner,59.223034,0,0,2,3,7,0,0,0,54,3,10,30,16,81.066978,1.5012404,0,0,20,0,0,24,0,0,10,0,0,1.690239,-2.7699971,-0.49713752,0.62279159,3.1427929,-2.796598,-0.55458295,0.4901475,3.007149,-2.5408397,-0.35721213,0.73219627,3.3241122,36.774967,0,0,0,59,3,35,4,1,0.028571429,56,0,21.809036,16.947937,12.748559,12.98061,13.839966,10.225615,7.1139317,7.2419229,11,11,0.86462343,9,0,-0.80316913,-0.43851048,0.078135252,3.4734013,-0.96452284,-0.42427883,-0.011113126,3.3855011,-0.54176819,-0.24206446,0.17357628,3.6630354,20.595919,5.3813019,1.6288089,18.757267,4.8844786,1.4749231,3.053982,10,3,1,0,-0.37799999,-3.57373,9.4089098,0,1,24,0,6,1,2,5.5999999,-5.5999999,3.4708009,-3.4708009,0.086010724,0.11188572,68.246178,31.136787,4.9049287,16.059837,30.972517,44.125496,0,8.701313,74.990707,0,0,0,43.204517,30.813889,0.5777607,0.44657418,0.20959115,0.42223933,0.55342579,0.21264817,204.03975,157.71043,74.01841,149.11642,195.44574,75.098015,0.44444445,0.80000001,5.5999999,-5.5999999,0.11767857,0.12142857,0.490619,0.20959115,0.20959115,0.509381,0.79040885,0.29978985,173.26514,74.01841,74.01841,179.89105,279.13776,105.87264,5,1,6,0.11767857,0.12142857,0.16666667,-1.3695,76.155678,23.236393,149.9873,0,8.8215923,0,0,0,18.868406,133.30406,9.2011404,115.5862,76.155678,8.8215923,34.4011,0,18.868406,23.236393,133.30406,148.82001,0.39430025,6.129283,2.8486533,9.609355,353.15619,490.85181,43.204517,0,0,0,171.69345,66.345268,83.905281,424.40198,1731,84,200,0.42865887,0,0.34712794,0,0,0,1,0,0,0,0,1.7757869,0,negative
713,O1C2C(O)(C34OC5OC(=O)C(O)C56C3(C(OC4=O)C(O)C6C(C)(C)C)C2O)C(C)C1=O,ginkgolide-c,Source Mulliner,60.025032,0,0,3,4,8,0,0,0,55,4,12,31,16,83.443375,1.5171523,0,0,20,0,0,24,0,0,11,0,0,1.71565,-2.7656834,-0.50348961,0.62585092,3.1505783,-2.8014638,-0.56849527,0.49474356,2.9859612,-2.542778,-0.38036704,0.74519712,3.3264525,36.774967,0,0,0,60,3,36,4,1,0.027777778,57,0,22.679279,17.265394,12.618802,12.850853,14.267487,10.333983,6.9641018,7.092093,12,12,0.88190609,9,0,-0.79936022,-0.43483984,0.080536671,3.4938433,-0.96452338,-0.46313268,-0.0090354877,3.3832803,-0.54173243,-0.24312261,0.17122442,3.6802621,21.527779,5.6204052,1.6891698,19.667423,5.1186571,1.5348557,3.2474449,11,4,1,1,-1.393,-2.8559699,9.5274668,0,1,24,0,6,1,2,6.2800002,-6.2800002,3.8135331,-3.8135331,0.078301586,0.10197236,59.715405,35.402172,9.8098574,16.059837,41.296692,44.125496,0,0,74.990707,0,0,0,43.204517,38.581429,0.53960758,0.43167028,0.22519018,0.46039242,0.56832969,0.23520224,195.97798,156.77666,81.78595,167.20813,206.40945,85.422188,0.44444445,0.80000001,6.2800002,-6.2800002,0.10493631,0.10828026,0.44136718,0.22519018,0.22519018,0.55863285,0.77480984,0.33344266,160.29843,81.78595,81.78595,202.8877,281.40018,121.10174,5,1,6,0.10493631,0.10828026,0.19354838,-2.3987,101.54091,23.236393,156.45595,0,8.8215923,0,0,0,0,133.30406,9.3401203,115.5862,101.54091,8.8215923,40.869747,0,0,23.236393,133.30406,169.05,0.38402861,6.1699252,2.8440878,9.7095232,363.18613,499.37402,43.204517,0,0,0,164.34348,66.345268,97.472198,440.401,1866,88,206,0.26332885,0,0.22357489,0,0,0,1,0,0,0,0,1.4869038,0,negative
714,O1C2CC34C56C(OC(=O)C5O)OC3(C2(O)C(C)C1=O)C(OC4C(O)C6C(C)(C)C)=O,ginkgolide-j,Source Mulliner,59.223034,0,0,2,3,7,0,0,0,54,3,10,30,16,81.066978,1.5012404,0,0,20,0,0,24,0,0,10,0,0,1.6782809,-2.7662859,-0.4689593,0.599702,3.138797,-2.7867882,-0.53136605,0.48508143,3.0056431,-2.5421462,-0.35358712,0.70056969,3.3233752,36.774967,0,0,0,59,3,35,4,1,0.028571429,56,0,21.809036,16.947937,12.748559,12.98061,13.829929,10.215577,7.1038947,7.2318864,11,11,0.86462343,9,0,-0.7990185,-0.42243525,0.069277346,3.4716818,-0.96096903,-0.45317519,-0.0097125955,3.3855367,-0.54283172,-0.2310833,0.15531914,3.6618776,20.595919,5.3813019,1.6577649,18.757267,4.8844786,1.5011435,3.053982,10,3,1,0,-0.37799999,-3.2602799,9.4070663,0,1,24,0,6,1,2,5.5999999,-5.5999999,3.4390926,-3.4390926,0.086799495,0.11307523,68.246178,26.231859,9.8098574,16.059837,30.972517,44.125496,0,8.701313,74.990707,0,0,0,43.204517,30.813889,0.5777607,0.44657418,0.20959115,0.42223933,0.55342579,0.21264817,204.03975,157.71043,74.01841,149.11642,195.44574,75.098015,0.44444445,0.80000001,5.5999999,-5.5999999,0.11767857,0.12142857,0.490619,0.20959115,0.20959115,0.509381,0.79040885,0.29978985,173.26514,74.01841,74.01841,179.89105,279.13776,105.87264,5,1,6,0.11767857,0.12142857,0.33333334,-1.3695,76.155678,23.236393,149.9873,0,8.8215923,0,0,0,18.868406,133.30406,9.2011404,115.5862,76.155678,8.8215923,34.4011,0,18.868406,23.236393,133.30406,148.82001,0.39430025,6.129283,2.8629918,9.6076326,353.15619,490.85181,43.204517,0,0,0,171.69345,66.345268,83.905281,424.40198,1742,83,200,0.016648229,0,0.14250317,0,0,0,1,0,0,0,0,1.1591514,0,negative
715,O1C2C(C34OC5OC(=O)C(O)C56C3(C(OC4=O)C(O)C6C(C)(C)C)C2O)C(C)C1=O,ginkgolide-m,Source Mulliner,59.223034,0,0,2,3,7,0,0,0,54,3,10,30,16,81.066978,1.5012404,0,0,20,0,0,24,0,0,10,0,0,1.6832694,-2.7658484,-0.49458593,0.59026855,3.1393614,-2.8014047,-0.54228103,0.48386168,2.9954588,-2.5427773,-0.38248214,0.68603057,3.3229127,36.774967,0,0,0,59,3,35,4,1,0.028571429,56,0,21.75663,16.895531,12.696153,12.928204,13.895477,10.238368,7.092093,7.2200847,12,12,0.86462343,9,0,-0.799362,-0.414249,0.063905254,3.4721916,-0.93401384,-0.45373628,-0.0089798467,3.3799345,-0.54175395,-0.23285502,0.15058528,3.6621268,20.595919,5.5507812,1.7180424,18.757267,5.038311,1.5557261,3.1501646,10,3,1,0,-0.59899998,-3.13484,9.4239979,0,1,24,0,6,1,2,5.5999999,-5.5999999,3.4399817,-3.4399817,0.086045146,0.11304565,63.980789,35.402172,9.8098574,16.059837,30.972517,44.125496,0,0,74.990707,0,0,0,43.204517,30.813889,0.57317233,0.42652053,0.2118687,0.42682767,0.57347947,0.21495895,200.24336,149.00912,74.01841,149.11642,200.35068,75.098015,0.44444445,0.80000001,5.5999999,-5.5999999,0.11767857,0.12142857,0.47104394,0.2118687,0.2118687,0.52895606,0.7881313,0.31708735,164.56381,74.01841,74.01841,184.79597,275.34137,110.77757,5,1,6,0.11767857,0.12142857,0.06666667,-1.5136,76.155678,23.236393,156.45595,0,13.232388,0,0,0,0,133.30406,9.1941404,115.5862,76.155678,13.232388,40.869747,0,0,23.236393,133.30406,148.82001,0.39430025,6.129283,2.8469641,9.6106691,349.3598,490.85181,43.204517,0,0,0,166.55202,66.345268,83.905281,424.40198,1738,81,198,0.22851713,0,0.18889153,0,0,0,1,0,0,0,0,1.4174087,0,negative
716,Fc1ccc(cc1)-c1cc(nc(C(C)C)c1\C=C\C1OC(=O)CC(O)C1)-c1ccccc1,glenvastatin,Source Mulliner,68.919617,0,0,2,3,3,0,18,0,58,1,4,32,27,84.414612,1.4554244,0,0,27,0,1,26,0,1,3,0,0,1.4866956,-2.6267941,-0.64110893,0.6462568,2.6697948,-2.6854649,-0.53807992,0.79685581,2.6459796,-2.404541,-0.44905031,0.82885796,2.8878088,33.820381,5,0.14285715,18,61,2,35,4,5,0.14285715,41,0,22.664562,18.163357,16.074467,18.250347,15.401887,10.824762,9.286417,12.036843,2,2,0.72189653,13,0,-0.79312384,-0.39043185,0.079847798,2.793819,-0.87565911,-0.26386139,0.16445385,2.9209616,-0.5205707,-0.21605732,0.19305076,3.0803432,25.103674,11.620158,6.5759635,18.562313,8.5025558,4.7761426,4.932097,4,1,1,1,6.1560001,-6.8777499,12.44544,0,1,25,1,4,6,1,4.4559999,-4.4559999,2.1409776,-2.1409776,0.12385961,0.18271549,60.03764,91.625679,9.0208454,0,10.324173,14.708499,0,41.181789,147.78949,0,0,11.908636,19.249496,10.271297,0.84028047,0.55369139,0.09956184,0.15971954,0.44630858,0.060157694,349.65546,230.40071,41.429428,66.462097,185.71683,25.032671,0.46153846,0.85714287,4.4559999,-4.4559999,0.14789048,0.15260324,0.79977345,0.45296884,0.10039398,0.20022655,0.54703116,0.099832565,332.79977,188.48828,41.775696,83.31778,227.62927,41.54208,7,1,4,0.14789048,0.15260324,0.625,5.7578001,25.385227,24.530994,56.920422,0,5.9423227,0,4.4107962,206.3885,55.379993,81.612144,12.33108,34.862103,57.130871,9.1210184,23.290417,12.313473,231.81184,25.388649,66.652031,59.419998,0.3597711,6.129283,3.5055494,9.748909,416.11755,597.74078,19.249496,0,0,0,342.42413,17.212255,32.816418,431.50699,2851,51,168,0.2237923,0,0.82909012,1,1,1,2,1,1,0,3,4.0528822,1,positive
717,S(=O)(=O)(NC(=O)NC1CCC(CC1)C)c1ccc(cc1)CCNC(=O)n1cc(C)c(CC)c1O,glimepiride,Source Mulliner,76.220963,0,0,4,6,5,0,11,0,68,4,9,34,21,111.325,1.6371323,0,0,24,0,0,34,0,4,5,0,1,1.3324606,-2.8325849,-0.57575065,0.59302819,2.743803,-2.8103786,-0.45190454,0.63906235,2.8500581,-2.5590606,-0.38833919,0.74830139,3.0148993,49.521038,8,0.22222222,11,70,2,36,4,11,0.30555555,57,0,24.880104,20.743364,15.491199,16.681435,16.101393,13.18884,8.2345991,9.5192051,0,0,0.76031059,21,0,-0.91891181,-0.39826414,0.064314611,2.7449446,-1.1809947,-0.34774441,0.14671864,2.7849457,-0.53027713,-0.21212026,0.18112977,2.9995108,28.569445,12.991926,7.9979844,23.54707,10.641977,6.5228949,7.3702164,9,4,1,0,4.1849999,-4.8182402,13.207117,0,1,17,0,3,9,2,6.7119999,-6.7129998,2.9781141,-2.9781141,0.11035655,0.16587915,163.29124,29.945944,17.440542,30.187557,20.429781,0,21.625143,117.6423,54.89798,0,2.5295215,13.566921,0,21.608244,0.84339917,0.42631754,0.071325317,0.15660086,0.57368243,0.085275538,415.93509,210.24496,35.175163,77.230087,282.9202,42.054924,0.47619048,0.90909094,6.7119999,-6.7129998,0.21558402,0.11827797,0.62695396,0.322907,0.17533097,0.37304604,0.67709297,0.19771507,309.19186,159.24649,86.467125,183.97331,333.91867,97.506187,11,0,3,0.21558402,0.11827797,0.7647059,3.4314599,77.811722,59.730694,10.622711,18.439579,13.967521,39.287544,0,87.787094,75.473625,152.51707,12.94277,95.896118,27.284319,58.388027,18.353294,0,200.99753,28.099491,106.61879,129.53,0.33644459,6.1699252,4.1416411,9.82903,493.16516,645.29547,59.150364,0,0,19.440359,306.62762,57.936226,92.157646,490.625,4390,52,174,0.12336116,0,0.51987231,1,0.9,1,3,1,4,1,4,6.5432334,1,positive
718,S(=O)(=O)(NC(=O)NC1CCCCC1)c1ccc(cc1)CCNC(=O)c1ncc(nc1)C,glipizide,Source Mulliner_Chen,66.571411,0,0,2,4,6,0,12,0,58,3,9,31,19,99.532631,1.7160798,0,0,21,0,0,27,0,5,4,0,1,1.3060586,-2.8065372,-0.62590206,0.5795244,2.7123089,-2.7951715,-0.50877792,0.65408117,2.8320704,-2.5291383,-0.42762324,0.71189409,2.9867754,42.528587,7,0.21212122,12,60,2,33,4,10,0.30303031,46,0,22.269375,18.243364,12.991199,14.23384,14.831337,11.807601,6.8187675,8.084918,0,0,0.78112388,20,0,-0.91882551,-0.42604694,0.064852923,2.6595347,-1.1809707,-0.38208824,0.16422103,2.6879084,-0.52668744,-0.21576932,0.18548316,2.9162171,25.619835,12.459259,8.3730869,20.329933,9.8058567,6.5503683,6.4307227,9,3,1,0,1.50253,-3.04795,11.928211,0,1,18,1,3,8,1,0,0,2.7409894,-2.7409894,0.1154863,0.18022944,131.22499,57.656796,24.140093,17.238026,10.105608,12.949531,4.1846013,106.73244,26.103939,0,2.5295215,5.6825762,19.249496,13.840703,0.84706521,0.40343657,0.089827001,0.15293479,0.59656346,0.063107789,365.62582,174.13869,38.772778,66.01252,257.49966,27.23974,0.5,1,0,0,0,0,1,0,0,0,1,0,431.63834,0,0,0,431.63834,0,10,0,3,0,0,1,2.07809,52.426498,91.83149,10.622711,18.439579,32.561287,20.41914,0,105.00145,94.342026,57.188232,11.49744,95.896118,33.57106,53.977234,12.681039,0,218.21188,28.528318,39.966759,130.14999,0.36097246,6.044394,4.059814,9.5601654,431.63834,570.38837,70.515518,0,0,19.440359,274.8837,40.495682,89.955879,445.54401,3430,44,156,0.37502331,0,0.37529111,0,0,0,1,0,0,0,0,1.7503144,1,positive
719,S(=O)(=O)(NC(=O)NC1CCCCC1)c1ccc(cc1)CCN1C(=O)C(c2c(cc(OC)cc2)C1=O)(C)C,gliquidone,Source Mulliner,80.536171,0,0,3,5,6,0,12,0,70,2,8,37,24,113.93818,1.6276883,0,0,27,0,0,33,0,3,6,0,1,1.2508949,-2.8065374,-0.58825821,0.54497325,2.7123113,-2.7951717,-0.50877786,0.60385817,2.8320704,-2.5291383,-0.34230131,0.71188927,2.9867795,50.64183,7,0.175,12,73,3,40,4,9,0.22499999,58,0,26.794317,22.189999,17.06855,18.595648,17.524042,13.981057,8.9794512,10.734748,0,0,0.76936364,20,0,-0.91882563,-0.39629653,-0.0015914531,2.8484724,-1.1809591,-0.35169083,0.13178591,2.8698418,-0.52668732,-0.20670395,0.14463663,3.1061628,29.969999,12.668774,7.0190587,24.262955,10.192898,5.6221189,6.6840491,9,2,1,1,4.8759999,-6.0170298,14.142973,0,1,23,0,4,8,2,6.6620002,-6.664,2.9836845,-2.9836845,0.10609256,0.16556945,154.48143,59.731392,17.440542,8.6190128,23.05514,12.949531,4.1846013,152.19847,38.358845,0,2.5295215,0,27.133842,16.207567,0.83839756,0.45740542,0.083850369,0.16160247,0.54259455,0.077752091,433.35922,236.42825,43.341408,83.530678,280.46167,40.18927,0.5,1,6.6620002,-6.664,0.21720204,0.11914766,0.63259751,0.33328849,0.1506848,0.36740249,0.66671151,0.21671768,326.98328,172.27347,77.887451,189.90663,344.61646,112.01918,10,0,4,0.21720204,0.11914766,1,3.51847,45.415634,66.643524,34.484928,18.439579,33.418941,55.803009,0,123.50229,94.342026,95.757675,13.79357,119.75834,14.124202,35.96648,18.782122,0,236.71272,33.787102,108.67664,121.88,0.32120815,6.321928,4.06813,10.090274,516.88989,685.8161,75.221039,0,0,13.757783,346.25357,53.445213,88.978821,527.64197,5028,65,198,0.39265537,0,0.82342148,1,0.7,1,4,1,4,1,4,6.9160767,0,negative
720,S(=O)(=O)(NC(=O)NN1CCCCCC1)c1ccc(cc1)CCNC(=O)c1noc(c1)C,glisoxepide,Source Mulliner,65.613411,0,0,2,4,6,0,11,0,58,3,9,31,17,101.72309,1.7538464,0,0,20,0,0,27,0,5,5,0,1,1.3189862,-2.6392949,-0.62590206,0.65250123,2.6694553,-2.7730489,-0.53807992,0.67804134,2.75771,-2.3600838,-0.38939628,0.81436753,2.9387493,42.464588,7,0.21212122,11,60,2,33,4,10,0.30303031,47,0,22.269375,18.20402,12.543606,13.656489,14.831337,11.705185,6.5022707,7.7684216,0,0,0.79827476,19,0,-0.94078672,-0.42557526,0.091392696,2.6622615,-1.1900257,-0.3848812,0.16445385,2.6708403,-0.53036267,-0.21605732,0.19305076,2.9165201,25.619835,12.459259,8.3730869,20.988625,10.135434,6.7763619,6.8622203,10,3,1,0,1.0420001,-3.46823,11.700147,0,1,18,1,3,9,1,6.3060002,-6.3060002,2.7780762,-2.7780762,0.11394472,0.17746913,157.38402,29.945944,25.899061,23.937576,10.105608,12.949531,4.1846013,103.58649,28.287888,0,2.5295215,0,13.566921,23.481525,0.85250223,0.39336681,0.085001051,0.14749777,0.60663319,0.062496725,371.5705,171.45235,37.048447,64.288185,264.40634,27.23974,0.47368422,0.89999998,6.3060002,-6.3060002,0.22946401,0.12591183,0.56589913,0.36389303,0.17569317,0.43410087,0.63610697,0.25840771,246.65205,158.60593,76.577393,189.20663,277.25275,112.62925,10,1,3,0.22946401,0.12591183,1,1.73439,52.303978,80.858818,6.6407428,55.318733,35.253361,30.153261,0,88.215919,75.473625,57.188232,11.26134,105.63024,22.598389,53.85471,11.391144,0,182.55795,65.407471,39.966759,133.64,0.36097246,6.044394,4.0356736,9.5626945,435.85867,563.12939,70.035629,0,0,23.178822,261.48462,54.85656,93.214447,449.53198,3397,45,156,0.036938582,0,0.44858247,0,0,0,0,0,0,0,0,0.48552105,0,negative
721,Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)NC(C(O)C(O)C(O)CO)C=O)c1C,glucametacin,Source Mulliner,72.799408,0,0,3,5,8,0,15,0,63,5,13,36,23,106.09027,1.6839725,0,0,25,1,0,27,0,2,8,0,0,1.7100463,-2.6344013,-0.60630304,0.63309324,2.7002823,-2.8697119,-0.55223191,0.6016497,2.4882686,-2.4234905,-0.42279652,0.83238333,2.900157,37.366589,11,0.28947368,16,65,3,38,8,12,0.31578946,46,0,26.568186,20.345371,14.842417,16.576622,17.119829,11.38168,7.2580895,9.3096628,4,4,0.81078589,17,0,-0.81635362,-0.42194873,0.086050712,2.8093016,-1.1637106,-0.4242267,0.065747879,2.8326507,-0.5259077,-0.22436133,0.20941244,3.0814083,30.540167,13.875172,7.1585665,24.271988,10.950847,5.6223054,7.3833003,10,5,1,1,1.4579999,-4.2520499,13.286777,0,1,16,0,3,11,3,7.4130001,-7.415,3.7474501,-3.7474501,0.07021255,0.10470483,61.960964,107.05685,40.631016,8.6190128,54.246223,12.949531,0,106.74055,29.581947,0,0,0,40.700764,33.710808,0.71461511,0.42469782,0.14996357,0.28538489,0.57530218,0.13542134,354.59033,210.73407,74.411568,141.60733,285.46359,67.195755,0.47058824,0.8888889,7.4130001,-7.415,0.076757051,0.098449089,0.51240844,0.4139187,0.16346535,0.48759153,0.58608133,0.32412618,254.25587,205.38548,81.111122,241.94179,290.81216,160.83066,9,1,3,0.076757051,0.098449089,1,0.60139,130.55154,12.41666,91.257568,20.926258,32.990112,54.252274,3.5006065,128.21939,0,77.718086,13.12124,71.586647,114.43989,18.01075,41.25985,4.7171016,142.3707,31.443827,128.00375,158.32001,0.32203031,6.2479277,3.7848079,10.067376,496.19766,640.05798,43.204517,0,0,5.6825762,308.25336,47.957535,103.15478,518.95001,4137,62,184,0.076458886,0,0.54670453,1,0.4,0,0,0,1,0,1,2.0231633,1,positive
722,S(=O)(=O)(Nc1ncc(OCCOC)cn1)c1ccccc1,glycodiazine,Source Mulliner,42.289894,0,0,2,3,6,0,12,0,36,1,7,21,12,66.653336,1.8514816,0,0,13,0,0,15,0,3,4,0,1,1.6978515,-2.448072,-0.54751891,0.59632266,2.4520979,-2.5469325,-0.45989066,0.67261243,2.3785086,-2.209636,-0.41447839,0.75869858,2.759964,30.006105,7,0.31818181,12,37,0,22,5,7,0.31818181,25,0,15.131546,12.20783,7.9556656,9.0960121,10.115321,7.6161127,2.9880338,4.1329932,0,0,0.82439083,14,0,-0.83962661,-0.37439811,0.061919551,2.3274739,-0.94353896,-0.38074651,0.14346558,2.3678596,-0.51322156,-0.18824485,0.16882332,2.6094499,17.355371,8.5850182,5.6055365,14.210814,6.9545488,4.5036449,4.706181,7,1,1,0,0.26973999,-2.7443399,7.975368,0,1,12,1,2,6,0,4.9780002,-4.9790001,1.8967525,-1.8967525,0.16352919,0.20688845,65.189041,98.076508,8.6190128,0,10.105608,0,4.1846013,65.508354,39.294231,0,0,0,0,16.372663,0.9002347,0.39425814,0.053270418,0.099765323,0.60574186,0.046494905,276.68716,121.17525,16.372663,30.662874,186.17477,14.29021,0.5,1,4.9780002,-4.9790001,0.29067898,0.15203856,0.54376072,0.37864918,0.1656701,0.45623925,0.62135082,0.29056916,167.12488,116.37783,50.918709,140.22514,190.9722,89.306442,7,0,2,0.29067898,0.15203856,1,1.3026,10.999887,98.147743,17.640631,41.852516,0,36.934601,0,122.64464,0,7.1425209,7.66535,59.171577,44.570946,1.5507339,5.2434282,18.30409,122.64464,41.852516,42.024612,90.410004,0.46827638,5.4594316,3.5067382,8.4392977,307.35004,375.24194,48.389187,0,0,8.0752068,212.05998,25.787182,56.464394,309.34601,1082,28,102,0.2322887,0,0.25608993,0,0,0,0,0,0,0,0,0.48837861,0,negative
723,Clc1c2O[C@]3([C@@H](CC(=O)CC3OC)C)C(=O)c2c(OC)cc1OC,griseofulvin,Source Chen,49.581066,0,0,2,3,6,0,6,0,43,0,6,24,16,67.622116,1.5726074,0,0,17,1,0,19,0,0,6,0,0,1.977434,-2.7184162,-0.56930113,0.40906674,2.8233309,-2.8243024,-0.45998836,0.38347378,2.7508054,-2.5032468,-0.25713086,0.64278227,3.039222,30.770933,3,0.11538462,6,45,2,26,4,3,0.11538462,37,0,17.645901,14.729648,11.146264,11.817472,11.399449,8.0077925,4.7556543,5.5595322,3,1,0.82363206,10,0,-0.80442059,-0.44832009,-0.088959828,2.8425026,-0.95874149,-0.2678293,-0.0018359361,2.8689046,-0.52457178,-0.16339055,0.14723957,3.0780642,18.781065,6.9575,2.7315238,16.635956,6.1287179,2.3965499,4.2482114,6,0,1,0,2.175,-3.5142701,8.7705488,0,1,16,1,3,5,0,0,0,2.1175387,-2.1175387,0.095882669,0.17757446,138.77359,66.044823,26.341715,0,8.458519,0,0,0,48.329624,0,0,0,27.133842,10.015024,0.85971153,0.26293215,0.11427005,0.14028849,0.73706782,0.026018437,279.48975,85.478493,37.148865,45.607388,239.61865,8.458519,0.5,1,0,0,0,0,1,0,0,0,1,0,325.09714,0,0,0,325.09714,0,5,1,3,0,0,1,2.6851001,32.999664,11.375222,41.330753,0,31.458588,106.1516,3.5006065,17.643185,37.736813,88.204941,8.6447496,58.724319,32.999664,4.4107962,28.885115,0,55.379993,11.375222,178.62627,71.059998,0.43739632,5.7004399,2.9795046,8.9289761,325.09714,430.75787,37.148865,0,0,0,256.16208,16.917038,37.148865,354.78598,1137,50,132,0.65471417,1,0.2309996,0,0,0,0,0,0,0,1,0.88571376,1,positive
724,NC(N)=N,guanidine hydrochloride;guanidine,Source Mulliner,8.3939648,1,1,0,0,1,0,0,0,9,3,4,4,0,12.164797,1.3516442,0,0,1,0,0,5,0,3,0,0,0,2.5914834,-2.1957667,-0.27574527,0.46638292,2.0108407,-2.645529,-0.32660106,0.52292943,1.7022507,-1.8231149,-0.24511132,0.57811785,2.3692241,4.1460352,0,0,0,8,1,3,2,0,0,7,0,3.5773504,2.1547005,0.5,0.57735026,1.7320508,0.82735026,0,0,0,0,0.7823683,2,0,-0.84248811,-0.25008976,0.12739395,1.4518499,-1.3837619,-0.30507445,0.18912071,1.281135,-0.43441385,-0.16182218,0.19971509,1.7427392,4,1.3333334,0,2.0793173,0.48500621,0,0.25212047,3,5,1,0,-0.71100003,-0.017069999,1.3984534,0,1,1,1,0,0,0,2.55,-2.55,1.0095533,-1.0095533,0.18795982,0.36678949,0,0,0,58.776638,0,0,0,0,0,0,0,0,12.196804,13.302238,0.69743299,0.30256703,0.30256703,0.30256703,0.69743299,0,58.776638,25.499043,25.499043,25.499043,58.776638,0,0.5,1,2.55,-2.55,0.21568628,0.33333334,0,0.30256703,0.30256703,1,0.69743299,0.69743299,0,25.499043,25.499043,84.275681,58.776638,58.776638,1,0,0,0.21568628,0.33333334,1,-1.16143,65.794373,1.8990928,0,0,0,0,0,31.671967,0,0,1.61015,0,0,31.671967,0,65.794373,0,1.8990928,0,75.889999,0.95443398,2.5849626,1,3.5032582,84.275681,75.504082,0,0,0,35.484978,0,15.681574,53.22747,59.071999,9,0,12,0.16829844,0,0.00044466907,0,0,0,0,0,0,0,0,0.1687431,1,positive
725,OC(NC(=O)CCCCCC\N=C(\N)/N)C(=O)NCCCCNCCCN,gusperimus,Source Mulliner,64.697342,0,0,3,5,6,0,0,0,64,7,13,27,13,97.356987,1.5212029,0,0,17,0,0,37,0,7,3,0,0,3.5251191,-2.6759043,-0.52881938,0.43316239,2.6232991,-2.7967048,-0.52465987,0.46287858,2.7433579,-2.4113262,-0.31862256,0.6256569,2.8706377,43.684658,17,0.65384614,0,63,3,26,11,19,0.73076922,60,0,20.330215,16.212713,11.269738,11.501789,12.968433,9.683444,5.6422286,5.7415814,1,1,0.71447182,22,0,-0.85332429,-0.39672205,0.065115787,2.6158004,-1.3840654,-0.36659467,0.054200001,2.604805,-0.53063464,-0.23191606,0.18889578,2.8387363,27,19.322235,19.102041,22.424366,15.926614,15.656721,13.227563,10,10,1,1,-1.101,-1.00047,10.507809,0,1,1,0,0,17,3,7.566,-7.566,3.5164664,-3.5164664,0.07692147,0.10525528,137.45523,12.796158,25.857038,67.395653,32.669643,12.949531,0,83.083542,17.402626,0,0,0,32.816418,28.131571,0.76347703,0.35829875,0.13527241,0.23652294,0.64170122,0.10125053,343.99023,161.43416,60.94799,106.56716,289.12326,45.619175,0.5,1,7.566,-7.566,0.084721118,0.13084853,0.41010517,0.13527241,0.13527241,0.58989483,0.86472756,0.45462239,184.77592,60.94799,60.94799,265.78149,389.60941,204.8335,11,0,0,0.084721118,0.13084853,1,-1.5203,178.10904,12.41666,53.764256,92.197891,0,16.78553,0,0,150.94725,0,10.66961,47.724434,42.170757,54.032253,6.0398216,98.691559,150.94725,104.61455,0,180.88,0.37086964,5.7004399,4.1963091,9.1471214,450.5574,542.39923,32.816418,0,0,46.850132,227.96548,54.530167,116.65854,387.52899,2796,28,110,0.2933476,0,0.35867304,0,0.1,0,0,0,0,0,0,0.75202066,0,negative
726,Clc1ccc(cc1)C1(O)CCN(CC1)CCCC(=O)c1ccc(F)cc1,haloperidol,Source Mulliner_Chen,57.73724,0,0,2,3,3,0,12,0,49,1,4,26,22,76.840195,1.5681672,0,0,21,1,1,23,0,1,2,0,0,1.3265237,-2.7920995,-0.64061767,0.69514072,2.7403922,-2.8023071,-0.53807992,0.80591482,2.7879086,-2.5297687,-0.49986199,0.85431087,2.9943554,29.704762,6,0.21428572,12,51,1,28,4,6,0.21428572,38,0,18.570704,15.383083,12.568549,13.993353,12.460146,9.3357382,7.2033944,9.0033503,0,0,0.75702226,17,0,-0.85738176,-0.38992807,0.081409425,2.7805417,-0.95250767,-0.26386139,0.1852041,2.8467832,-0.52270555,-0.21605732,0.19305076,3.0252602,20.727041,9.4674559,5.75,17.338472,7.8599076,4.7478652,5.2414923,3,1,1,0,4.598,-4.8183799,10.365606,0,1,18,1,3,8,1,0,0,1.6745889,-1.6745889,0.12577261,0.22923207,101.52966,34.123089,9.0208454,8.458519,10.324173,0,0,115.03423,54.091755,0,0,11.908636,13.566921,7.7675405,0.88090694,0.55318493,0.090871491,0.11909308,0.44681504,0.028221589,322.25809,202.36908,33.243095,43.567268,163.45628,10.324173,0.47058824,0.8888889,0,0,0,0,1,0,0,0,1,0,365.82535,0,0,0,365.82535,0,9,1,3,0,0,1,4.7371001,25.385227,8.8119249,9.1210184,55.318733,30.233366,0,3.5006065,141.14548,75.473625,54.108757,10.11043,23.862217,43.469654,9.1210184,9.8717566,0,216.61909,61.006344,39.148643,40.540001,0.41210872,5.8073549,3.8023999,9.0479355,365.82535,496.51245,13.566921,0,0,0,310.04871,8.458519,27.133842,375.871,2035,39,134,0.25422865,0,0.65741795,1,0.300000011920929,0,0,0,0,0,1,1.2116467,1,positive
727,Clc1ccc(cc1)C1(OC(=O)CCCCCCCCC)CCN(CC1)CCCC(=O)c1ccc(F)cc1,haloperidol decanoate,Source Mulliner,88.14151,0,0,2,3,3,0,12,0,78,0,3,37,31,112.26677,1.4393176,0,0,31,1,1,41,0,1,3,0,0,1.4100456,-2.7922375,-0.61288154,0.6209963,2.7512612,-2.8017335,-0.47890764,0.80591482,2.8161638,-2.5324116,-0.41305944,0.85431087,3.0022783,52.256489,15,0.38461539,12,80,2,39,10,16,0.41025642,66,0,26.512014,22.90922,19.725405,21.227558,17.914652,14.285164,11.764054,13.618705,0,0,0.71241522,23,0,-0.8570205,-0.3962684,0.039125334,2.9636159,-0.95246834,-0.26819891,0.17137159,3.0432515,-0.53259069,-0.21605732,0.19305076,3.2004704,31.526627,16.955017,10.826222,27.155846,14.541234,9.256012,10.67242,4,0,0,2,8.7559996,-9.2447596,15.175088,0,1,18,0,3,17,3,4.0910001,-4.0910001,2.2870917,-2.2870917,0.11498424,0.1328055,191.2733,34.123089,9.0208454,8.458519,0,14.708499,0,123.73554,125.04731,0,0,11.908636,27.133842,2.503756,0.89732915,0.52988142,0.075826287,0.10267086,0.47011861,0.026844572,491.6586,290.3291,41.546234,56.254734,257.58426,14.708499,0.47826087,0.91666669,4.0910001,-4.0910001,0.16108531,0.1979956,0.83139378,0.31277931,0.054091763,0.16860621,0.68722069,0.11451445,455.53174,171.37595,29.637598,92.381592,376.53738,62.743992,12,1,3,0.16108531,0.1979956,1,8.4287004,0,16.557388,43.983124,55.318733,30.233366,0,3.5006065,141.14548,226.42087,87.434769,14.75875,58.724319,18.084427,9.1210184,9.8717566,0,367.56635,68.751808,72.474655,46.610001,0.31532151,6.2854023,4.1856346,10.102475,547.91333,744.12225,27.133842,0,0,0,465.92511,25.670774,27.133842,530.12396,5420,53,180,0.44641602,0,0.88556153,1,1,1,2,1,2,1,4,5.3319774,1,positive
728,OC(=O)CCC=1C2=NC(=CC3=NC(=Cc4[nH]c(C=c5[nH]c(=C2)c(CCC(O)=O)c5C)c(C=C)c4C)C(C=C)=C3C)C=1C,hemin,Source Mulliner,90.118965,0,0,4,6,6,0,10,0,76,6,12,42,30,112.89502,1.4854608,0,0,34,0,0,34,0,4,4,0,0,1.4563726,-2.4311032,-0.5875212,0.45449743,2.5009878,-2.4402328,-0.48066431,0.53780133,2.5819523,-2.1893289,-0.38242716,0.69292545,2.7817895,43.045036,8,0.17391305,10,80,12,46,3,8,0.17391305,58,0,30.2918,24.312094,20.706743,23.463373,20.014479,13.867351,11.117461,14.439091,0,0,0.72047663,15,0,-0.85792005,-0.4549281,0.069188468,2.9749453,-1.2647046,-0.32693139,0.0609768,3.0371456,-0.5030635,-0.21611707,0.21018794,3.2787597,33.365784,14.186852,7.0620189,23.803146,10.03144,4.9627271,5.6852336,8,4,0,2,6.0799999,-6.16995,16.217167,0,1,30,0,4,12,3,6.7010002,-6.7049999,3.0522413,-3.0522413,0.085151166,0.11615511,133.92563,69.452065,0,17.238026,20.648346,29.416998,0,154.66418,69.112343,0,0,11.365152,27.133842,15.808863,0.80980361,0.50674546,0.098963693,0.19019638,0.49325457,0.09123268,444.39224,278.08438,54.307858,104.3732,270.68106,50.065342,0.40000001,0.66666669,6.7010002,-6.7049999,0.098343529,0.096942581,0.67319536,0.3907389,0.17974275,0.32680461,0.6092611,0.14706187,369.42636,214.42401,98.636612,179.33908,334.34143,80.702469,9,0,5,0.098343529,0.096942581,1,5.0605102,3.0630529,21.004423,81.295494,50.770454,18.255795,70.695259,0,35.286369,127.17796,197.50565,16.778601,47.724434,33.57106,87.404564,36.511589,0,110.75999,91.577164,197.50565,130.89999,0.29547828,6.523562,3.6106396,10.561041,548.76544,780.96912,11.365152,0,0,11.365152,392.40128,42.816101,76.997986,562.66998,5437,74,228,0.68135303,1,0.59771395,1,0.8,1,4,1,4,1,5,7.0790668,1,positive
729,O=C1NC(=O)NC(=O)C1(CC)C=1CCCCCC=1,heptabarbital,Source Mulliner,39.488274,1,0,0,1,3,0,0,0,36,2,5,18,10,56.198048,1.5610569,0,0,13,0,0,18,0,2,3,0,0,2.2177048,-2.6319659,-0.49804527,0.45767412,2.7129529,-2.7759149,-0.40395212,0.47956693,2.8030992,-2.3876026,-0.29524422,0.58631676,2.9613075,23.871725,2,0.10526316,0,37,4,19,4,2,0.10526316,33,0,13.173362,10.544736,8.3199911,8.7591486,8.6082258,6.4735093,4.8611369,5.2431822,0,0,0.74963707,8,0,-0.79497945,-0.45350236,0.093149327,2.7492464,-1.1838411,-0.32641834,0.076815709,2.7926817,-0.53039384,-0.22484119,0.15443739,2.9855886,14.409972,5.9698215,2.6592798,10.980956,4.470336,1.9656336,2.7271423,5,2,1,0,1.642,-3.6019101,6.7421379,0,1,13,1,2,4,0,3.2539999,-3.2539999,1.785804,-1.785804,0.1842424,0.15537699,63.980789,4.2653861,0,17.238026,25.899061,0,17.440542,45.715107,39.703896,0,0,13.566921,27.407623,0,0.66963786,0.49523884,0.16054764,0.33036214,0.50476116,0.1698145,170.9032,126.39355,40.974545,84.314148,128.82381,43.339603,0.5,1,3.2539999,-3.2539999,0.21204671,0.17516902,0.54542422,0.21721873,0.21721873,0.45457575,0.7827813,0.23735702,139.20174,55.437988,55.437988,116.01562,199.77936,60.577629,4,0,2,0.21204671,0.17516902,0.33333334,1.6393,36.0215,15.347524,47.724434,0,0,3.185575,0,17.643185,113.21043,57.188232,6.5573401,71.586647,0,36.0215,3.185575,0,130.85362,15.347524,33.326015,75.269997,0.52150291,5.2479277,2.7040138,8.088376,255.21735,333.89224,40.700764,0,0,11.365152,142.27646,43.339603,52.065914,250.29799,537,35,92,0.07958439,0,0.041169781,0,0,0,0,0,0,0,0,0.12075417,0,negative
730,O1c2c(C(=O)CC1c1cc(O)c(OC)cc1)c(O)cc(O)c2,hesperetin,Source Mulliner,42.307102,0,0,2,2,6,0,12,0,36,3,9,22,15,53.304558,1.4806821,0,0,16,0,0,14,0,0,6,0,0,1.6512364,-2.4913111,-0.72141188,0.70834637,2.5474012,-2.4281452,-0.65887243,0.74750113,2.6411519,-2.2420492,-0.52123845,0.88558054,2.7963071,20.094898,2,0.083333336,12,38,1,24,2,2,0.083333336,25,0,15.853006,11.737594,9.1712084,10.438793,10.490402,6.6203547,4.6932111,6.2491498,1,1,0.80451339,11,0,-0.7831797,-0.48844165,0.095985658,2.5380726,-0.88688111,-0.34892759,0.15483166,2.6863406,-0.49697798,-0.24118868,0.24601126,2.807198,16.84375,6.8571429,3.4404707,12.809166,5.1413884,2.5532284,2.9934952,6,3,1,0,2.3710001,-2.50336,7.6956415,0,1,17,1,3,3,0,3.7839999,-3.786,2.1723871,-2.1723871,0.10008426,0.16556293,42.229744,70.877502,16.917038,8.458519,30.972517,0,0,51.228157,12.254904,0,0,0,13.566921,28.310133,0.73491454,0.383385,0.15238246,0.26508546,0.616615,0.11270298,201.96587,105.36012,41.877052,72.849571,169.45532,30.972517,0.45454547,0.83333331,3.7839999,-3.786,0.11892178,0.15055467,0.59532595,0.383385,0.15238246,0.40467405,0.616615,0.25229159,163.60475,105.36012,41.877052,111.21068,169.45532,69.333626,6,1,3,0.11892178,0.15055467,1,2.6140001,98.155457,5.6876111,0,0,30.233366,35.383869,0,88.215919,25.337055,26.21714,7.6857901,23.862217,98.155457,0,39.056938,0,107.08433,5.6876111,35.383869,96.220001,0.46637034,5.5849624,3.2215941,8.6210918,274.81543,375.7327,18.574432,0,0,0,185.6776,8.458519,59.275196,302.28198,1038,38,118,0.75114763,1,0.069664821,0,0,0,0,0,0,0,1,0.82081246,0,negative
731,S1[C@H]2N([C@@H](C(O)=O)C1(C)C)C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)c1ccccc1,hetacillin,Source Mulliner,58.184238,0,0,2,2,5,0,6,0,50,3,8,27,16,84.685371,1.6937075,0,0,19,0,0,23,0,3,4,0,1,1.5646344,-2.7032304,-0.52883232,0.55519593,2.8748376,-2.9014122,-0.48103124,0.5751909,2.7704835,-2.4431062,-0.3501808,0.75400496,3.1516519,34.917763,3,0.1,6,53,3,30,4,3,0.1,44,0,19.723249,16.487284,12.196153,13.154336,12.560184,9.8269434,5.6873927,6.7718382,4,0,0.79275304,12,0,-0.83669025,-0.38991565,0.062757492,2.9330137,-1.1272032,-0.3376829,0.097560167,2.8912406,-0.53739607,-0.20824587,0.1863647,3.1907125,20.280001,6.7680135,3.0563266,16.966011,5.6210241,2.5246894,3.5320871,7,2,1,0,2.595,-3.9383099,10.157738,0,1,19,1,4,3,0,5.7709999,-5.7709999,2.6317179,-2.6317179,0.10782938,0.12527207,51.184631,38.388474,23.178917,0,23.273705,27.65803,0,77.199249,61.274521,19.760618,0,0,40.837654,7.7675405,0.73136127,0.5582363,0.13117984,0.26863876,0.4417637,0.13745891,270.98642,206.83958,48.605194,99.536926,163.68376,50.931732,0.5,1,5.7709999,-5.7709999,0.11419165,0.15595217,0.61547238,0.35584497,0.18451148,0.38452762,0.64415503,0.20001614,228.04688,131.84888,68.365814,142.47646,238.67447,74.110649,6,0,4,0.11419165,0.15595217,1,1.5066,18.01075,24.51166,81.897713,25.385227,3.185575,0,0,88.215919,3.9819686,165.52361,10.08715,71.586647,6.2486277,43.395977,17.478609,0,88.215919,18.263031,165.52361,89.949997,0.41024774,5.9068904,3.311882,9.2371483,370.52335,491.2955,27.133842,0,0,0,247.41969,40.607563,59.95026,389.47598,1697,49,158,0.22604451,0,0.1680335,0,0.4,0,0,0,0,0,0,0.79407799,1,positive
732,O1C(CO)C(OC2OC(COC3OC(CO)C(OC)C(O)C3O)C(OC3OC(CO)C(OC)C(O)C3OCCO)C(O)C2O)C(O)C(O)C1C,hetastarch,Source Mulliner,102.55524,0,0,3,5,21,0,0,0,102,11,32,50,26,151.0444,1.4808275,0,0,29,0,0,52,0,0,21,0,0,1.6099696,-2.7831366,-0.5973959,0.68314832,2.8448019,-2.9623754,-0.65632564,0.53155291,2.6552949,-2.580014,-0.48515508,0.76481897,3.0301533,76.006767,15,0.28301886,0,105,0,53,6,15,0.28301886,105,0,36.860714,27.791479,18.789646,18.789646,23.859741,16.281063,8.0436764,8.0436764,20,20,0.84961396,16,0,-0.80411804,-0.41971853,0.1052683,3.2554123,-0.95429182,-0.49333069,-0.0066204173,3.1314657,-0.52777606,-0.2560164,0.16749753,3.4389267,42.737629,19.545706,9.458293,42.737629,19.545706,9.458293,16.706743,21,11,0,3,-6.8282599,0.64624,15.95673,0,1,24,0,4,23,5,13.08,-13.08,7.8359256,-7.8359256,0.02681374,0.050121065,62.791473,256.69736,78.478859,33.464725,113.5659,0,0,18.747677,0,0,0,0,0,110.48051,0.66769862,0.19166879,0.1638626,0.33230138,0.80833119,0.16843879,450.18008,129.22818,110.48051,224.0464,544.99829,113.5659,0.5,1,13.08,-13.08,0.042813454,0.051987767,0.28718615,0.1638626,0.1638626,0.71281385,0.83613741,0.54895127,193.62851,110.48051,110.48051,480.59799,563.74597,370.11749,8,1,4,0.042813454,0.051987767,0.75999999,-7.3539,279.23749,0,245.54543,125.55755,0,70.767738,0,0,0,33.326015,15.77408,109.99888,279.23749,0,135.54654,0,0,125.55755,104.09375,314.82999,0.25318992,6.7279205,3.8646352,11.056823,674.2265,867.11615,25.037561,0,0,0,376.87097,44.125496,174.2737,736.71399,9424,95,258,0.10287879,0,0.44813669,0,0.3,0,0,0,1,0,0,1.8510154,0,negative
733,ClC(C(Cl)=C(Cl)Cl)=C(Cl)Cl,hexachloro-1 3-butadiene,Source Mulliner,20.120001,0,0,1,1,0,0,0,0,10,0,0,10,8,9.709506,0.9709506,0,0,4,6,0,0,0,0,0,0,0,3.886899,-1.9437355,-0.61303353,0.5377627,2.0606875,-1.7303294,-0.03366816,1.1544507,2.3121748,-1.5940775,-0.047611549,1.1067387,2.4140549,2.52,1,0.11111111,0,9,2,9,2,1,0.11111111,7,0,8.3094015,8.8033609,2,2.309401,4.4641018,4.1516805,0.75,1,0,0,1.3335141,5,0,-0.63094276,-0.38844606,-0.017162109,1.5986342,-0.50081897,0.10942542,0.67454797,1.9286898,-0.32455125,0.13679647,0.58993471,1.9908746,10,4,3.1111112,18.968817,8.127368,6.6780314,15.416656,0,0,1,0,5.3607202,-5.5679798,4.5511141,0,1,2,1,0,1,1,0.83999997,-0.83999997,0.43465722,-0.43465722,0.29046145,0.18296666,0,9.0394926,13.661906,0,0,0,0,0,177.49168,0,0,0,0,0,1,0.88660246,0,0,0.11339752,0,200.19308,177.49168,0,0,22.701399,0,0.40000001,0.66666669,0.83999997,-0.83999997,0.33333334,0.16666667,0.93175638,0.88660246,0,0.068243653,0.11339752,0.068243653,186.53117,177.49168,0,13.661906,22.701399,13.661906,3,1,0,0.33333334,0.16666667,1,4.7574,0,0,0,0,0,14.632489,0,0,0,234.89186,4.9169998,0,0,0,14.632489,0,0,0,234.89186,0,0.68007702,4.1699252,2.234777,6.3362417,200.19308,195.54498,0,0,0,0,186.53117,13.661906,0,260.76199,121,12,42,0.45989561,0,0.0010123111,0,0,0,1,0,1,0,0,2.4609079,0,negative
734,O(C(=O)CCC(=O)CN)CCCCCC,hexaminolevulinate hydrochloride,Source Mulliner,36.868652,1,0,0,1,3,0,0,0,36,1,4,15,9,51.07,1.418611,0,0,11,0,0,21,0,1,3,0,0,3.2235482,-2.6527493,-0.35029757,0.21910438,2.6047249,-2.6608698,-0.24172637,0.26985928,2.7417004,-2.4082937,-0.085371308,0.28241673,2.8477268,26.129347,9,0.64285713,0,35,2,14,7,10,0.71428573,33,0,11.518661,9.4589491,7.6568542,7.8115549,7.2019072,5.5770626,4.267767,4.4318519,0,0,0.69380552,12,0,-0.82094699,-0.39751866,-0.02084524,2.3965416,-1.363315,-0.27902347,0.016065948,2.4579947,-0.53151798,-0.16599457,0.03433929,2.6089287,15,10.515555,10.285714,13.192163,9.1572618,8.8850203,8.053607,4,2,1,0,1.155,-1.8599,6.0578198,0,1,0,1,0,9,0,2.5599999,-2.5599999,1.4542884,-1.4542884,0.18054563,0.22266966,81.383415,45.205162,25.696545,0,0,14.708499,0,8.701313,44.851616,0,0,0,27.133842,9.1548758,0.80144,0.34980261,0.1412918,0.19856001,0.65019739,0.057268221,205.83806,89.841644,36.288715,50.997215,166.99362,14.708499,0.5,1,2.5599999,-2.5599999,0.25742188,0.38671875,0.59181082,0.1412918,0.1412918,0.40818918,0.8587082,0.26689738,151.99789,36.288715,36.288715,104.83738,220.54655,68.54866,6,1,0,0.25742188,0.38671875,1,1.4179,32.897186,13.433075,58.724319,39.365837,0,0,0,0,113.21043,33.326015,5.8396401,58.724319,0,0,0,32.897186,113.21043,52.798912,33.326015,69.389999,0.54200274,4.8073549,3.3572581,7.4443207,256.83527,310.3074,27.133842,0,0,0,166.6174,25.670774,44.876331,215.293,496,14,58,0.34788826,0,0.045617856,0,0,0,0,0,0,0,0,0.39350611,0,negative
735,O(C(=O)c1ccccc1)C(CNC1CCCCC1)C,hexylcaine,Source Mulliner,46.200237,0,0,1,2,2,0,6,0,42,1,3,19,15,56.435406,1.3437002,0,0,16,0,0,23,0,1,2,0,0,1.6090841,-2.8047197,-0.55658346,0.61503476,2.7364872,-2.8320985,-0.47749504,0.69909441,2.834636,-2.5435162,-0.42308336,0.75340021,2.9957423,28.677761,5,0.25,6,43,1,20,6,6,0.30000001,36,0,13.501789,11.600589,10.284093,11.087576,9.2540197,7.2489576,5.9627786,6.9519253,1,1,0.67467666,12,0,-0.8440752,-0.3597216,0.070282996,2.6411171,-1.153723,-0.26801151,0.14652839,2.6871753,-0.52854246,-0.20455918,0.16895583,2.8715663,15.39,8.3232002,5.4791913,12.825631,6.8613009,4.4785972,4.6316061,3,1,1,0,3.8970001,-3.3318999,7.7847943,0,1,12,1,2,7,0,2.6500001,-2.6500001,1.4268676,-1.4268676,0.20611243,0.21781671,86.792999,30.497244,8.6190128,0,0,14.708499,0,60.66011,62.868652,0,0,0,13.566921,2.6406472,0.88972491,0.49842802,0.057811063,0.11027507,0.50157201,0.052464008,249.43802,139.73633,16.207567,30.916067,140.61775,14.708499,0.5,1,2.6500001,-2.6500001,0.23924528,0.33962265,0.78320885,0.27637225,0.057811063,0.21679118,0.72362775,0.15898012,219.57579,77.482086,16.207567,60.778294,202.87201,44.570724,6,0,2,0.23924528,0.33962265,1,3.1542001,18.01075,7.7454643,21.450506,18.439579,27.047791,0,0,88.215919,94.342026,33.326015,7.6195202,34.862103,0,18.01075,13.636193,0,182.55795,26.185041,33.326015,38.330002,0.5023343,5.321928,3.3668442,8.1591063,280.3541,387.39297,13.566921,0,0,0,225.15952,17.212255,19.249496,261.36499,830,23,90,0.20822933,0,0.26091802,0,0,0,0,0,0,0,0,0.46914735,0,negative
736,OC(=O)CNC(=O)c1ccccc1,hippuric acid (from methene hippurate),Source Mulliner,25.347137,1,1,0,0,3,0,6,0,22,3,6,13,7,36.293957,1.6497253,0,0,9,0,0,9,0,1,3,0,0,2.1898842,-2.3356378,-0.61810195,0.64417934,2.3634086,-2.6091597,-0.53807992,0.69817352,2.2760596,-2.0597091,-0.44145659,0.78420919,2.6258545,12.414863,3,0.23076923,6,22,2,13,3,4,0.30769232,14,0,9.681798,6.8575683,5.0938582,5.9746914,6.1983771,3.7496455,2.5142369,3.5580783,0,0,0.78131652,8,0,-0.81266475,-0.43416184,0.09756355,2.1221304,-1.1615603,-0.43430457,0.16445385,2.1464908,-0.47108284,-0.22438514,0.19305076,2.4016719,11.076923,5.671875,4.1522493,7.3986311,3.6453559,2.5818551,2.0746648,4,2,1,0,0.70999998,-1.52685,4.8066978,0,1,6,1,1,3,0,3.27,-3.27,1.4861557,-1.4861557,0.1877341,0.23063077,2.2085397,29.857702,13.192325,8.6190128,10.324173,27.65803,0,24.509808,36.764713,0,0,0,27.133842,7.9044313,0.61194944,0.51183224,0.18620287,0.38805059,0.48816776,0.2018477,115.1521,96.31279,35.038273,73.020477,91.859779,37.982204,0.5,1,3.27,-3.27,0.20152906,0.2232416,0.49603808,0.51183224,0.18620287,0.50396192,0.48816776,0.31775907,93.340759,96.31279,35.038273,94.83181,91.859779,59.793541,4,0,1,0.20152906,0.2232416,1,0.50099999,18.01075,13.004248,23.862217,43.824806,27.047791,0,0,88.215919,0,0,4.6410999,47.724434,0,43.395977,3.185575,0,88.215919,31.443827,0,66.400002,0.6193822,4.7004399,2.8245966,7.0633945,188.17258,229.32446,13.566921,0,0,5.6825762,101.55052,27.65803,46.383339,179.175,274,14,58,0.043357238,0,0.0081419824,0,0,0,0,0,0,0,0,0.051499221,0,negative
737,[nH]1cc(nc1)CCN,histamine;histamine dihydrochloride,Source Mulliner,18.101137,1,1,0,0,3,0,5,0,17,3,6,8,4,24.593016,1.446648,0,0,5,0,0,9,0,3,0,0,0,2.1032672,-2.4537575,-0.53512132,0.63876718,2.4204407,-2.6655245,-0.50004554,0.67387426,2.3623428,-2.1960731,-0.38848504,0.79837251,2.6741507,11.158863,2,0.25,5,17,0,8,4,2,0.25,12,0,5.8199911,4.5934782,3.0689142,3.4057775,3.9318516,2.6096327,1.1422285,1.3164966,0,0,0.70951015,5,0,-0.84815073,-0.36758336,0.099347129,2.0293255,-1.3632433,-0.3111029,0.16264205,2.0262346,-0.5082016,-0.19881864,0.20878397,2.2817905,6.125,3.1111112,1.8,4.4656997,2.1498282,1.1859028,1.2000608,3,3,1,0,-1.054,0.13158999,3.2004666,0,1,5,1,1,2,0,1.857,-1.857,0.92249578,-0.92249578,0.18020406,0.38002506,42.508774,32.201862,21.503412,8.6190128,0,0,0,13.192325,0,0,0,5.6825762,0,6.7880106,0.90443701,0.19665673,0.095563002,0.095563002,0.8033433,0,118.02538,25.66291,12.470587,12.470587,104.83306,0,0.40000001,0.66666669,1.857,-1.857,0.19386107,0.53311795,0.47792277,0.22283915,0.22283915,0.5220772,0.77716088,0.29923809,62.366997,29.079611,29.079611,68.128975,101.41636,39.049362,3,0,1,0.19386107,0.53311795,1,-0.089129999,32.897186,16.78553,16.78553,18.439579,2.7567475,18.868406,0,33.999886,0,0,3.1346099,0,16.78553,16.78553,2.7567475,32.897186,52.868294,18.439579,0,54.700001,0.8112781,4,2.1595347,5.6184216,130.49597,156.65456,0,0,0,0,63.107059,24.790518,29.107641,111.14799,67,5,34,0.12765428,0,0.0053399461,0,0,0,0,0,0,0,0,0.13299423,0,negative
738,O1[C@@H]2[C@]34[C@H]([C@H](N(CC3)C)Cc3c4c1c(OC)cc3)CCC2=O,hydrocodone bitartrate;hydrocodone,Source Mulliner,49.188652,0,0,1,1,4,0,6,0,43,0,4,22,17,61.27718,1.4250507,0,0,18,0,0,21,0,1,3,0,0,1.6325536,-2.8937418,-0.55977029,0.42309391,2.9097242,-2.9460909,-0.50204509,0.45225185,2.8887265,-2.6389136,-0.35685429,0.66505402,3.1606703,29.727346,1,0.03846154,6,47,1,26,2,1,0.03846154,40,0,15.060114,13.094244,11.422285,12.068549,10.663869,8.2651625,5.9871993,6.8357353,4,0,0.73584163,9,0,-0.85676873,-0.41734713,-0.010270968,3.1096752,-0.96099502,-0.34286588,0.016373096,3.1380024,-0.5215683,-0.19859782,0.13169286,3.3542585,14.352071,4.7619047,1.6435986,12.279867,4.0423417,1.3872746,2.2563372,4,0,1,0,1.557,-2.49121,8.2145138,0,1,22,1,5,1,1,2.6919999,-2.694,1.5026968,-1.5026968,0.1086069,0.22980778,100.82572,25.592316,21.821968,8.458519,0,0,0,79.20694,12.254904,0,0,0,13.566921,5.0075121,0.93036366,0.41253063,0.06963633,0.06963633,0.5874694,0,248.16037,110.03627,18.574432,18.574432,156.69852,0,0.44444445,0.80000001,2.6919999,-2.694,0.16641901,0.30066815,0.63817054,0.17808445,0.06963633,0.36182949,0.82191557,0.29219314,170.22229,47.50132,18.574432,96.512512,219.23347,77.93808,5,1,5,0.16641901,0.30066815,0.045454547,1.93327,21.999775,8.8119249,34.312836,18.439579,10.781946,87.14946,0,35.286369,56.605217,10.486856,8.1557999,23.862217,25.12409,4.4107962,27.308624,0,110.75999,24.12719,68.281059,38.77,0.49213955,5.7004399,2.7298632,8.6853304,266.7348,406.84027,18.574432,0,0,0,223.40909,8.458519,18.574432,299.37,824,51,136,0.17633823,0,0.080367811,0,0,0,0,0,0,0,0,0.25670603,1,positive
739,OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)CN(CC)CC,hydrocortamate,Source Mulliner,80.770515,0,0,2,4,6,0,0,0,75,2,8,34,24,103.61003,1.3814671,0,0,27,0,0,41,0,1,6,0,0,1.4782101,-2.9384379,-0.39324537,0.36687317,2.9809837,-2.9096444,-0.36106122,0.38116562,3.0162127,-2.6915264,-0.23154877,0.53569096,3.2220275,51.591488,7,0.1891892,0,78,4,37,6,8,0.21621622,74,0,24.88854,21.139561,18.164927,18.604084,15.996203,13.054193,10.518533,11.053809,7,7,0.71939957,17,0,-0.8461327,-0.37595266,-0.052535191,3.4005337,-0.96238673,-0.31004456,-0.011611985,3.4379675,-0.53918213,-0.19516473,0.08949244,3.6208735,27.046019,10.045184,4.4988661,24.319006,9.002141,4.0222492,6.4389153,7,2,1,0,2.036,-4.0977898,12.87041,0,1,20,1,4,7,1,4.7220001,-4.7220001,2.7845354,-2.7845354,0.099383622,0.140582,149.45905,43.689571,14.951293,16.917038,20.648346,14.708499,0,90.847435,77.199249,0,0,0,40.700764,18.038837,0.80684698,0.46552724,0.12057556,0.19315302,0.53447276,0.072577469,393.06363,226.78629,58.739597,94.096443,260.37381,35.356846,0.47058824,0.8888889,4.7220001,-4.7220001,0.13955951,0.17153749,0.64558834,0.15026486,0.12510906,0.35441166,0.84973514,0.22930261,314.50485,73.203041,60.948139,172.65521,413.95703,111.70708,9,1,4,0.13955951,0.17153749,1,2.6743,50.770454,22.245001,89.055183,76.244995,13.232388,3.185575,0,17.643185,132.07884,133.30406,12.68036,82.58654,53.894768,13.232388,9.6542244,0,149.72202,95.365677,133.30406,104.14,0.34317648,6.2094536,3.7586391,9.8671675,487.16006,661.14301,40.700764,0,0,0,344.35144,34.129295,67.834602,475.62598,3453,70,190,0.053666007,0,0.25631294,0,0.5,1,4,1,3,1,3,4.809979,0,negative
740,O=C1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@](O)(C(=O)COC(=O)C)[C@]4(C[C@@H]3O)C)CCC2=C1)C,hydrocortisone acetate,Source Mulliner,66.629379,0,0,2,3,5,0,0,0,61,2,7,29,20,82.223274,1.3479226,0,0,23,0,0,32,0,0,6,0,0,1.6030493,-2.938437,-0.49903113,0.42616948,2.9809704,-2.9095585,-0.46553984,0.45051384,3.0162144,-2.691525,-0.32544318,0.61084276,3.2220182,39.772625,3,0.09375,0,64,4,32,5,4,0.125,60,0,21.189871,17.571026,15.043606,15.482763,13.526346,10.837743,9.2507658,9.8086977,7,0,0.74149519,14,0,-0.80083984,-0.38144782,0.010147561,3.3746188,-0.9406271,-0.33835351,-0.0082329046,3.4162467,-0.53918028,-0.22535609,0.13582131,3.5952861,22.203125,7.5488167,3.2770083,19.585484,6.6276693,2.8672035,4.4760728,6,2,1,0,1.603,-3.55284,10.653534,0,1,20,1,4,3,0,3.9119999,-3.9119999,2.3819315,-2.3819315,0.10891599,0.16434376,138.34903,21.966473,14.951293,16.917038,20.648346,14.708499,0,64.462784,39.703896,0,0,0,40.700764,18.038837,0.75900328,0.41723025,0.15044194,0.24099675,0.58276975,0.090554796,296.35052,162.90628,58.739597,94.096443,227.54068,35.356846,0.5,1,3.9119999,-3.9119999,0.16845603,0.17382413,0.65916437,0.18748525,0.15609838,0.34083566,0.81251478,0.18473727,257.36871,73.203041,60.948139,133.07825,317.2439,72.130104,7,1,4,0.16845603,0.17382413,0.13793103,2.3524001,50.770454,19.120686,89.055183,20.926258,13.232388,3.185575,0,17.643185,132.07884,99.978043,10.46896,82.58654,50.770454,13.232388,9.6542244,0,149.72202,40.046944,99.978043,100.9,0.38828552,6,3.4160271,9.4304848,390.44696,545.52344,40.700764,0,0,0,254.04446,34.129295,67.834602,404.50299,2039,62,168,0.037764557,0,0.12899101,0,0,0,0,0,0,0,0,0.16675557,1,positive
741,O=C1CC[C@]2([C@@H]3[C@H]([C@@H]4CC[C@@](OC(=O)CCC)(C(=O)CO)[C@@]4(C[C@@H]3O)C)CCC2=C1)C,hydrocortisone butyrate,Source Mulliner,72.816551,0,0,3,5,5,0,0,0,67,2,7,31,22,88.704498,1.3239477,0,0,25,0,0,36,0,0,6,0,0,1.6748469,-2.9382477,-0.50508845,0.42621747,2.9839792,-2.9090109,-0.48467529,0.45037436,3.0178163,-2.6916308,-0.32559162,0.6112898,3.2237325,44.145451,5,0.14705883,0,70,4,34,5,6,0.17647059,66,0,22.604084,18.985239,16.457819,16.896976,14.625011,11.906473,10.311426,10.846703,7,0,0.72774267,14,0,-0.80074263,-0.39871544,0.010147691,3.4228222,-0.93857056,-0.34338856,-0.0082321335,3.4637053,-0.53920716,-0.2333764,0.13800649,3.6427696,24.134949,8.6522636,3.5848193,21.469973,7.6656008,3.1665783,5.3090401,6,2,1,0,2.52,-4.2698302,11.60701,0,1,20,1,4,5,0,3.9119999,-3.9119999,2.4919417,-2.4919417,0.10556925,0.15708856,145.36421,21.966473,14.951293,16.917038,20.648346,14.708499,0,73.164093,58.451572,0,0,0,40.700764,18.038837,0.77855027,0.44798842,0.13823973,0.2214497,0.55201155,0.083209977,330.81467,190.35527,58.739597,94.096443,234.55586,35.356846,0.5,1,3.9119999,-3.9119999,0.16845603,0.17382413,0.68680924,0.17227848,0.14343739,0.31319079,0.82772154,0.16975339,291.83289,73.203041,60.948139,133.07825,351.70807,72.130104,7,1,4,0.16845603,0.17382413,0.19354838,3.1326001,50.770454,19.120686,89.055183,20.926258,13.232388,3.185575,0,17.643185,169.81564,99.978043,11.39236,82.58654,50.770454,13.232388,9.6542244,0,187.45883,40.046944,99.978043,100.9,0.36875206,6.0874629,3.3900476,9.6452856,424.91113,594.38177,40.700764,0,0,0,285.66144,34.129295,67.834602,432.55698,2357,67,176,0.17059773,0,0.24310757,0,0.2,0,3,1,0,0,1,1.6137053,1,positive
742,O=C1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@](O)(C(=O)COC(=O)CCC5CCCC5)[C@]4(C[C@@H]3O)C)CCC2=C1)C,hydrocortisone cypionate,Source Mulliner,83.857307,0,0,3,5,5,0,0,0,77,2,7,35,26,99.674011,1.2944677,0,0,29,0,0,42,0,0,6,0,0,1.2493123,-2.9384387,-0.5308035,0.51798773,2.9809856,-2.9095733,-0.46234319,0.50507849,3.0162187,-2.6915271,-0.37263134,0.67400879,3.2220316,50.704693,6,0.15384616,0,81,4,39,5,7,0.17948718,77,0,25.009861,21.391016,18.863596,19.302753,16.581989,13.916041,12.329064,12.86434,7,0,0.71755713,18,0,-0.80166018,-0.37891841,0.024867456,3.4084005,-0.94064987,-0.32419896,1.752913e-005,3.4506366,-0.53919911,-0.22071801,0.14547569,3.6282749,26.60092,9.950551,4.4958677,23.994265,8.9472504,4.0333557,6.1337914,6,2,1,0,3.71,-6.2286701,13.241154,0,1,25,0,5,7,2,3.9119999,-3.9119999,2.6691952,-2.6691952,0.098366022,0.14665678,170.95653,21.966473,14.951293,16.917038,20.648346,14.708499,0,73.164093,74.509148,0,0,0,40.700764,18.038837,0.7983191,0.44241339,0.12589908,0.2016809,0.55758661,0.075781822,372.46457,206.41284,58.739597,94.096443,260.14816,35.356846,0.5,1,3.9119999,-3.9119999,0.16845603,0.17382413,0.71476775,0.15689918,0.13063273,0.28523225,0.84310079,0.15459952,333.48276,73.203041,60.948139,133.07825,393.35797,72.130104,9,1,5,0.16845603,0.17382413,0.2857143,4.3028998,50.770454,19.120686,89.055183,20.926258,17.643185,3.185575,0,17.643185,245.28928,66.652031,13.02076,82.58654,50.770454,17.643185,9.6542244,0,262.93246,40.046944,66.652031,100.9,0.34185782,6.2854023,3.8489857,9.9398909,466.561,678.20239,40.700764,0,0,0,321.69553,34.129295,67.834602,486.64899,3848,69,200,0.14000517,0,0.41547039,0,0.5,1,4,1,3,1,3,5.0554757,1,positive
743,O=C1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@](OC(=O)CCC)(C(=O)COC(=O)CC)[C@]4(C[C@@H]3O)C)CCC2=C1)C,hydrocortisone probutate,Source Mulliner,81.56572,0,0,3,5,5,0,0,0,75,1,6,35,24,100.02686,1.3336914,0,0,28,0,0,40,0,0,7,0,0,1.6509279,-2.9382389,-0.48056939,0.36703748,2.984205,-2.908936,-0.43221155,0.3811754,3.0178649,-2.6916356,-0.26928395,0.54004896,3.2238469,51.392281,7,0.18421052,0,78,5,38,4,9,0.23684211,73,0,25.595648,21.561628,18.664927,19.181435,16.518858,13.347829,11.372087,11.962057,7,0,0.728212,15,0,-0.80073643,-0.38693178,-0.049486574,3.4488237,-0.93005848,-0.31661695,-0.01159898,3.4881036,-0.53918803,-0.22326745,0.104478,3.6684029,28.01939,10.636599,4.7074094,24.594101,9.2990141,4.1035404,6.5343113,7,1,1,0,3.5840001,-5.0896702,13.112556,0,1,20,1,4,7,1,4.2319999,-4.2319999,2.7331736,-2.7331736,0.096251637,0.14322382,175.39246,21.966473,14.951293,16.917038,10.324173,29.416998,0,73.164093,77.199249,0,0,0,54.267685,12.775052,0.78044921,0.44699317,0.13784179,0.21955079,0.55300683,0.08170899,379.59061,217.40608,67.042732,106.78391,268.96841,39.741173,0.46666667,0.875,4.2319999,-4.2319999,0.15571834,0.16068053,0.70030153,0.16757905,0.14238262,0.2996985,0.83242095,0.15731588,340.6088,81.50618,69.251274,145.7657,404.86832,76.514435,8,1,4,0.15571834,0.16068053,0.2857143,4.0935001,25.385227,26.86615,123.91729,20.926258,13.232388,3.185575,0,17.643185,188.68405,133.30406,12.80878,117.44864,25.385227,13.232388,9.6542244,0,206.32724,47.792408,133.30406,106.97,0.33549348,6.2479277,3.5576811,9.9987421,486.37451,670.9873,54.267685,0,0,0,330.87839,51.341549,67.834602,488.621,3383,72,194,0.052470457,0,0.3629784,0,0.7,1,4,1,4,1,3,6.115449,1,positive
744,P(OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3[C@@H]([C@@]4(C(=CC(=O)CC4)CC3)C)[C@@H](O)C[C@]12C)(O)(O)=O,hydrocortisone sodium phosphate,Source Mulliner,67.676582,0,0,3,5,8,0,0,0,61,5,13,30,19,91.956223,1.5074791,0,0,21,0,0,31,0,0,8,1,0,1.5913033,-2.9384785,-0.54648131,0.56404763,2.9808614,-2.9094946,-0.50580657,0.45088324,3.0163002,-2.6915326,-0.3962169,0.70538276,3.2221386,46.159416,4,0.12121212,0,64,3,33,8,4,0.12121212,61,0,22.11252,18.307095,13.543606,13.905413,13.816951,12.22494,8.7507658,9.2313471,7,0,0.80741578,14,0,-0.80084383,-0.4027957,0.032125723,3.3765731,-1.2940118,-0.37303722,-0.0080793398,3.4196057,-0.53917485,-0.22994868,0.15024605,3.5978143,23.168043,7.5160332,3.5702479,22.427416,7.2673736,3.4493144,5.4329472,8,4,1,0,0.127,-2.7223499,10.95248,0,1,20,1,4,4,0,5.7059999,-5.7049999,2.7498982,-2.7498982,0.14960729,0.14235274,106.80519,21.966473,14.951293,37.565384,20.648346,0,18.713068,64.462784,39.703896,15.729136,0,0,51.659325,15.535081,0.73866725,0.4588469,0.1647972,0.26133278,0.54115313,0.096535578,301.18414,187.09023,67.194405,106.55582,220.64975,39.361416,0.5,1,5.7059999,-5.7049999,0.26533473,0.13514461,0.55384529,0.23884581,0.20879012,0.44615468,0.76115417,0.23736456,225.82487,97.386986,85.13208,181.9151,310.353,96.78302,7,1,4,0.26533473,0.13514461,0.16666667,0.82840002,115.81815,11.375222,61.114712,20.926258,13.232388,3.185575,0,17.643185,132.07884,83.34687,10.53662,77.079826,93.384392,13.232388,9.6542244,0,149.72202,32.301479,83.34687,141.36,0.37824166,6.044394,3.4659216,9.5265055,407.73999,547.97662,31.799814,0,0,0,224.636,35.630108,106.12106,442.44498,2256,63,176,0.20520589,0,0.14264064,0,0.1,0,0,0,0,0,0,0.44784653,1,positive
745,O=C1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@](O)(C(=O)COC(=O)CCC(O)=O)[C@]4(C[C@@H]3O)C)CCC2=C1)C,hydrocortisone sodium succinate,Source Mulliner,73.08696,0,0,3,5,7,0,0,0,67,4,11,33,21,93.357834,1.3934005,0,0,25,0,0,34,0,0,8,0,0,1.4854009,-2.9384377,-0.51543736,0.44755512,2.980983,-2.9095709,-0.47686616,0.45050725,3.016216,-2.6915262,-0.32544094,0.61083096,3.2220271,42.917038,6,0.16666667,0,70,5,36,5,7,0.19444445,65,0,24.181435,19.340702,15.957819,16.474327,15.420194,11.972581,9.9578724,10.547844,7,0,0.76568806,17,0,-0.80084074,-0.40281472,0.032227825,3.3868544,-0.94067305,-0.35920626,0.0041405926,3.4268832,-0.53918135,-0.23464254,0.15031089,3.6071091,26.074074,9.465066,4.3895745,22.698374,8.2023878,3.7914639,5.6418447,8,3,1,0,1.158,-3.30516,11.822561,0,1,20,1,4,6,1,5.132,-5.132,2.9778159,-2.9778159,0.088331699,0.13145727,141.26936,21.966473,14.951293,16.917038,30.972517,29.416998,0,64.462784,39.703896,0,0,0,54.267685,25.806377,0.68057179,0.41898185,0.18209641,0.31942821,0.58101815,0.1373318,299.27084,184.24074,80.074059,140.46358,255.49368,60.389515,0.47058824,0.8888889,5.132,-5.132,0.12840998,0.13250194,0.5919233,0.21498773,0.18711886,0.4080767,0.78501225,0.22095786,260.28903,94.537506,82.2826,179.44537,345.19693,97.162781,9,1,4,0.12840998,0.13250194,0.24242425,2.1973,50.770454,26.86615,112.9174,46.311485,13.232388,3.185575,0,17.643185,169.81564,66.652031,11.58854,106.44875,50.770454,38.617615,9.6542244,0,187.45883,47.792408,66.652031,138.2,0.3512581,6.1699252,3.7274318,9.7790699,439.73444,604.08282,40.700764,0,0,0,256.25299,48.837795,94.968445,462.539,3169,67,186,0.053714123,0,0.17968549,0,0.1,0,1,0,0,0,0,1.3333997,1,positive
746,O=C1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@](OC(=O)CCCC)(C(=O)CO)[C@]4(C[C@@H]3O)C)CCC2=C1)C,hydrocortisone valerate,Source Mulliner,75.910133,0,0,3,5,5,0,0,0,70,2,7,32,23,91.907356,1.3129623,0,0,26,0,0,38,0,0,6,0,0,1.650051,-2.938251,-0.50507665,0.42621747,2.9839911,-2.9090176,-0.48455846,0.45037436,3.0178263,-2.6916347,-0.32559153,0.61128908,3.2237439,46.331867,6,0.17142858,0,73,4,35,5,7,0.2,69,0,23.31119,19.692347,17.164927,17.604084,15.125011,12.406473,10.811426,11.346703,7,0,0.72168082,15,0,-0.8007465,-0.39870849,0.010147683,3.4313564,-0.93857276,-0.32037452,-0.0082322154,3.4726598,-0.53923577,-0.23332654,0.13800722,3.6511223,25.103674,9.2231407,3.881618,22.41692,8.2047234,3.4437532,5.7476444,6,2,1,0,2.9619999,-4.7850499,12.073208,0,1,20,1,4,6,0,3.9119999,-3.9119999,2.5452378,-2.5452378,0.10336213,0.15379921,153.89497,21.966473,14.951293,16.917038,20.648346,14.708499,0,73.164093,67.152885,0,0,0,40.700764,18.038837,0.78718108,0.4502084,0.13285197,0.21281892,0.54979163,0.079966955,348.04675,199.05658,58.739597,94.096443,243.08662,35.356846,0.46666667,0.875,3.9119999,-3.9119999,0.16845603,0.17382413,0.6990155,0.1655641,0.13784705,0.30098447,0.83443588,0.16313742,309.06497,73.203041,60.948139,133.07825,368.94016,72.130104,8,1,4,0.16845603,0.17382413,0.21875,3.5227001,50.770454,19.120686,89.055183,20.926258,13.232388,3.185575,0,17.643185,188.68405,99.978043,11.85406,82.58654,50.770454,13.232388,9.6542244,0,206.32724,40.046944,99.978043,100.9,0.3597711,6.129283,3.4693773,9.7314034,442.14322,618.81097,40.700764,0,0,0,301.46994,34.129295,67.834602,446.58398,2622,68,180,0.12296031,0,0.30363101,0,0.2,0,4,1,3,1,2,4.6265912,1,positive
747,O=C1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@](OC(=O)CCCCC)(C(=O)C)[C@]4(CC3)C)CCC2=C1)C,hydroxyprogesterone caproate,Source Mulliner,77.399719,0,0,2,3,3,0,0,0,71,0,3,31,24,87.372955,1.230605,0,0,27,0,0,40,0,0,4,0,0,1.5508828,-2.9438376,-0.43304732,0.31880787,2.973227,-2.870013,-0.35525349,0.32136992,3.0364497,-2.6892412,-0.22467861,0.49900091,3.2205386,48.51828,6,0.17647059,0,74,4,34,6,7,0.20588236,70,0,22.440947,19.927675,18.294682,18.733841,14.676323,12.64516,11.624539,12.18247,6,0,0.68447131,16,0,-0.79608178,-0.38023734,-0.087704338,3.4092202,-0.90205497,-0.28544006,-0.020872951,3.4800758,-0.53908271,-0.20141177,0.08073429,3.6331561,24.134949,8.9818439,3.8658776,21.469973,7.9575977,3.4148457,5.511271,4,0,1,1,5.2389998,-7.1682801,12.228309,0,1,20,1,4,6,1,2.552,-2.552,1.9315497,-1.9315497,0.13620161,0.15549298,183.75269,4.2653861,0,16.917038,0,14.708499,0,100.61309,75.854202,0,0,0,40.700764,2.503756,0.86817437,0.50003207,0.098345101,0.1318256,0.4999679,0.033480499,381.4024,219.6718,43.204517,57.913017,219.6436,14.708499,0.5,1,2.552,-2.552,0.25822884,0.22335424,0.82463944,0.13126779,0.10337234,0.17536056,0.86873221,0.071988225,362.27682,57.667961,45.413059,77.038597,381.64746,31.625538,8,1,4,0.25822884,0.22335424,1,5.9696002,0,19.120686,82.58654,0,13.232388,3.185575,0,17.643185,226.42087,133.30406,12.0356,82.58654,0,13.232388,3.185575,0,244.06406,19.120686,133.30406,60.439999,0.36875206,6.0874629,3.5640101,9.6169176,439.3154,626.19568,40.700764,0,0,0,331.97839,34.129295,40.700764,428.61298,2548,64,174,0.3305898,0,0.46672732,0,1,1,2,1,0,0,2,2.797317,0,negative
748,OC=1C2(C(=O)C(C)C)C(CC\C=C(\C)/C)(C)C(CC(C\C=C(\C)/C)(C2=O)C(=O)C=1C\C=C(\C)/C)C\C=C(\C)/C,hyperforin,Source Mulliner,99.481239,0,0,3,4,4,0,0,0,91,2,6,39,32,108.26154,1.1896873,0,0,35,0,0,52,0,0,4,0,0,2.8533549,-2.8642366,-0.015181845,0.032105565,2.9145999,-2.8648469,0.123,0.13781603,2.9258928,-2.626601,0.1057,0.21931754,3.1513987,59.720764,11,0.27500001,0,92,8,40,6,11,0.27500001,84,0,29.921921,26.3787,24.706743,25.921921,17.983353,14.586433,13.750455,15.673952,4,4,0.6517095,12,0,-0.79147542,-0.2342708,-0.12897478,3.4684396,-0.86745983,-0.13103856,-0.037,3.5196285,-0.53615254,-0.054299999,-0.011172203,3.7018464,35.197498,13.98065,6.8163323,29.47772,11.6515,5.66081,8.8066578,4,1,0,2,5.961,-9.7333603,16.047588,0,1,14,0,2,14,3,4.678,-4.678,2.6072185,-2.6072185,0.083209999,0.13895284,202.68169,25.520063,0,25.375559,10.324173,0,0,202.1893,114.09681,0,0,0,40.700764,7.7675405,0.90647906,0.58021313,0.077098303,0.093520917,0.41978684,0.016422613,569.8634,364.75439,48.468304,58.792477,263.90149,10.324173,0.5,1,4.678,-4.678,0.10581445,0.12184694,0.76024544,0.18609408,0.16912603,0.23975457,0.81390589,0.070628531,477.93277,116.98914,106.32207,150.72311,511.66675,44.401043,6,1,2,0.10581445,0.12184694,0.25641027,8.9897003,0,17.062834,71.586647,25.385227,8.8215923,21.171303,0,70.572739,113.21043,366.58615,16.14028,71.586647,0,34.206818,21.171303,0,183.78317,17.062834,366.58615,71.440002,0.29732794,6.321928,3.3665726,10.363505,628.65588,823.67529,27.133842,0,0,0,505.49619,25.375559,54.267685,536.797,4126,79,202,0.099698447,0,0.23342913,0,1,1,4,1,4,1,3,6.3331275,0,negative
749,O=C(NO)C(C)c1ccc(cc1)CC(C)C,ibuproxam,Source Mulliner,38.253067,1,0,0,1,2,0,6,0,35,2,4,16,12,48.708565,1.3916733,0,0,13,0,0,19,0,1,2,0,0,2.3232656,-2.6160548,-0.57295078,0.58067167,2.5568769,-2.5291443,-0.50484103,0.61243284,2.657342,-2.362541,-0.42786661,0.70218736,2.8167372,21.068933,4,0.25,6,35,1,16,4,5,0.3125,28,0,12.129392,10.02667,8.6712084,9.4222851,7.5409126,5.5703011,4.89257,5.848207,1,1,0.68148452,10,0,-0.82426691,-0.40248981,0.066203684,2.4880378,-1.1684597,-0.30119663,0.11259928,2.5883129,-0.53118151,-0.22175325,0.16842841,2.7494848,14.0625,6.6666665,4.4236112,10.89325,5.0685587,3.3161621,3.4508171,3,2,1,0,2.9349999,-3.7232101,6.5357995,1,1,6,1,1,4,0,2.2869999,-2.2880001,1.3510092,-1.3510092,0.18589211,0.21240181,55.45002,17.061544,0,8.6190128,10.324173,12.949531,0,31.86607,86.514969,0,0,5.3395767,24.733065,0,0.78902644,0.58710307,0.11893097,0.21097356,0.41289693,0.092042595,199.51161,148.45367,30.072641,53.346344,104.40428,23.273705,0.5,1,2.2869999,-2.2880001,0.24879755,0.24912587,0.75494003,0.33026186,0.11893097,0.24505994,0.66973817,0.12612899,190.89261,83.509338,30.072641,61.965359,169.34862,31.892717,5,0,1,0.24879755,0.24912587,1,2.4939699,20.625084,5.2587838,49.46632,0,10.781946,18.868406,4.4107962,70.572739,0,99.978043,6.4170499,23.862217,0,50.63998,10.781946,0,89.441139,5.2587838,99.978043,49.330002,0.54356444,5,3.0878832,7.6636686,252.85796,324.73224,13.566921,0,0,10.885262,176.10197,12.949531,41.417706,221.29999,487,21,74,0.051945321,0,0.032002036,0,0,0,0,0,0,0,0,0.083947353,1,positive
750,OC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CC,icosapent;eicosapentaenoic acid,Source Mulliner,56.807789,0,0,2,3,2,0,0,0,52,2,4,22,19,60.777584,1.1687998,0,0,20,0,0,30,0,0,2,0,0,2.9463933,-2.5243638,-0.56319898,0.60706937,2.5190725,-2.419961,-0.47628087,0.71380991,2.6381857,-2.2823544,-0.42840782,0.7452302,2.7602112,33.754211,13,0.61904764,0,51,6,21,5,13,0.61904764,45,0,16.305273,13.785819,12.930357,14.305272,10.770056,8.2375402,7.8098097,9.6153555,0,0,0.62663239,20,0,-0.78516471,-0.37488165,0.073220193,2.4048896,-0.87252069,-0.24581565,0.15389618,2.5563583,-0.51866114,-0.20064563,0.1899309,2.6662591,22,19.047619,21.052631,17.409851,14.893569,16.318405,11.786128,2,1,1,1,4.586,-7.1465502,9.5933113,0,1,5,0,0,13,2,4.0999999,-4.0999999,1.6843039,-1.6843039,0.1541273,0.19667907,89.743645,42.653858,0,0,10.324173,14.708499,0,60.909191,141.29672,0,0,0,13.566921,7.7675405,0.87829208,0.58676547,0.056000289,0.12170792,0.4132345,0.065707631,334.60342,223.54037,21.334461,46.367134,157.43018,25.032671,0.5,1,4.0999999,-4.0999999,0.1607317,0.15853658,0.46525675,0.37767619,0.37767619,0.53474325,0.62232381,0.15706706,177.24913,143.8835,143.8835,203.72142,237.08705,59.837925,10,0,0,0.1607317,0.15853658,0,5.9927001,0,7.7454643,23.862217,25.385227,0,0,0,176.43184,150.94725,33.326015,9.5945797,23.862217,0,25.385227,0,0,327.37909,7.7454643,33.326015,37.299999,0.42561889,5.3923173,4.1197438,8.5286617,380.97055,482.67215,0,0,0,0,313.96136,14.708499,27.133842,302.45801,1752,19,84,0.18386504,0,0.013194423,0,0.8,1,1,0,2,1,2,3.9970593,0,negative
751,Fc1cc2onc(c2cc1)C1CCN(CC1)CCCOc1ccc(cc1OC)C(=O)C,iloperidone,Source Mulliner,66.208412,0,0,3,4,5,0,15,0,58,0,5,31,23,91.341835,1.5748593,0,0,24,0,1,27,0,2,4,0,0,1.1169988,-2.7881405,-0.59855705,0.55675399,2.7236116,-2.8049307,-0.46654552,0.76419252,2.764703,-2.5211308,-0.40001383,0.74088985,2.9839649,39.40559,8,0.23529412,16,61,1,34,4,8,0.23529412,44,0,21.794317,17.896584,14.991199,16.38854,15.046045,10.638506,7.5812392,9.3264999,0,0,0.74595821,19,0,-0.85724634,-0.41249919,0.0083132787,2.7893977,-0.95263034,-0.30027056,0.1581161,2.857583,-0.52195621,-0.19156362,0.1649816,3.0346572,24.134949,11.421457,6.1186266,19.215513,9.0201597,4.8036652,5.5911932,6,0,1,0,3.9537399,-5.09481,11.78951,0,1,22,1,4,10,1,3.6229999,-3.625,2.1733847,-2.1733847,0.078319751,0.16301471,123.10814,68.570091,25.937883,16.917038,0,0,0,132.51079,10.885262,0,0,11.908636,13.566921,10.909872,0.91217923,0.433925,0.087820768,0.087820768,0.56607503,0,377.9292,179.78148,36.385429,36.385429,234.53316,0,0.47368422,0.89999998,3.6229999,-3.625,0.11675407,0.22344828,0.71653396,0.29156613,0.071104646,0.28346607,0.70843387,0.21236143,296.87048,120.80011,29.459696,117.44414,293.51453,87.984444,10,1,4,0.11675407,0.22344828,1,4.8266001,21.999775,28.408522,9.1210184,76.244995,29.804539,45.117989,4.4107962,113.26828,56.605217,58.772984,11.54925,33.596336,59.680801,9.1210184,20.839975,7.4091749,162.46432,81.932602,68.709885,64.800003,0.36875206,6.0874629,4.0172882,9.5544329,414.31464,571.73175,29.459696,0,0,0,341.47202,22.819399,29.459696,426.48798,3379,48,162,0.55336124,1,0.83006722,1,0.8,1,2,1,2,1,5,5.1834283,1,positive
752,S(CC\N=C\N)C=1CC2N(C(=O)C2C(O)C)C=1C(O)=O,imipenem,Source Mulliner,41.86348,0,0,2,4,5,0,0,0,37,4,9,20,10,67.488472,1.8240126,0,0,12,0,0,17,0,3,4,0,1,1.9609184,-2.7118309,-0.57339424,0.56296152,2.8122282,-2.8434229,-0.49958125,0.57115871,2.7348206,-2.4783516,-0.34226659,0.78680474,3.0566647,25.420519,6,0.2857143,0,38,4,21,4,6,0.2857143,34,0,14.861443,11.838167,7.4307213,7.8698792,9.4852695,7.2761183,3.2944937,3.5605135,3,3,0.83813447,11,0,-0.85453165,-0.42632854,0.073089108,2.6033821,-1.3703202,-0.41439673,0.073855467,2.5871861,-0.54801464,-0.22468732,0.26006991,2.8587401,16.371881,6.8400002,3.1224489,13.959184,5.7799997,2.6213152,4.034204,7,4,1,0,-0.93599999,-1.61212,7.430233,0,1,9,1,2,6,0,4.7779999,-4.7779999,2.3768177,-2.3768177,0.12987231,0.16460246,57.686378,59.541687,10.964937,17.238026,33.597878,0,14.708499,18.747677,0,19.760618,0,0,32.816418,22.186199,0.64034951,0.32554033,0.19148108,0.35965046,0.67445964,0.16816939,183.93932,93.51091,55.002617,103.30899,193.7374,48.306377,0.45454547,0.83333331,4.7779999,-4.7779999,0.14776057,0.17789871,0.32648811,0.27484179,0.26027387,0.67351186,0.72515821,0.41323799,93.783165,78.947838,74.763237,193.46515,208.30048,118.70192,6,0,2,0.14776057,0.17789871,0.64999998,-0.38569999,58.282413,16.128561,74.960579,61.058369,4.4107962,21.093012,0,0,18.868406,65.545555,7.5089002,47.724434,45.295071,29.796022,14.7581,32.897186,18.868406,48.677391,82.331085,116.22,0.48464775,5.3923173,3.2033317,8.342432,287.24832,357.16345,19.249496,0,0,17.742489,131.31239,52.448547,77.692749,299.35098,843,29,102,0.015374754,0,0.11833765,0,0,0,0,0,0,0,0,0.1337124,1,positive
753,[O-][N+](CCCN1c2c(CCc3c1cccc3)cccc2)(C)C,imipramine oxide,Source Mulliner,52.44503,0,0,1,2,1,0,12,0,46,0,1,22,19,61.334126,1.3333505,0,0,19,0,0,24,0,2,1,0,0,1.7041489,-2.7360501,-0.5308997,0.58282256,2.6301425,-2.7929111,-0.42864066,0.67879474,2.62569,-2.4661899,-0.4029097,0.73086381,2.8833003,30.494968,4,0.16666667,12,48,0,24,6,4,0.16666667,36,0,15.57914,13.457011,12.154336,13.501789,10.544624,8.0184774,5.8618073,7.6161566,0,0,0.66571367,9,0,-1.0364419,-0.33970883,0.037737064,2.7848978,-0.99240804,-0.22366323,0.13642862,2.8867073,-0.60202801,-0.18537492,0.16102129,3.065531,16.84375,7.2664361,4.3083901,13.067566,5.5641775,3.2679157,3.3050115,3,0,1,0,3.9560001,-3.7880001,9.0040073,0,1,17,1,3,4,0,2.825,-2.825,1.790808,-1.790808,0.051370997,0.35392478,69.415825,127.91588,0,0,0,0,0,46.329514,73.529427,0,0,0,0,16.965525,0.94922876,0.40946263,0.050771244,0.050771244,0.59053737,0,317.19064,136.82446,16.965525,16.965525,197.33171,0,0.44444445,0.80000001,2.825,-2.825,0.13061947,0.26548672,0.73118091,0.35738331,0.050771244,0.26881906,0.64261669,0.21804783,244.32861,119.42184,16.965525,89.827553,214.73433,72.86203,5,0,3,0.13061947,0.26548672,0.68181819,3.8875401,3.1243138,0,0,63.715294,6.37115,103.53119,0,141.14548,18.868406,5.513495,9.2257404,0,0,29.960453,6.37115,5.513495,197.75069,36.879158,65.794373,20.309999,0.46637034,5.5849624,3.0686817,8.6497612,334.15616,445.25748,16.965525,0,0,0,300.10754,0,16.965525,296.414,1007,36,116,0.1731489,0,0.14667098,0,0,0,0,0,0,0,0,0.31981987,1,positive
754,Fc1cc2c(-c3c(cc(F)cc3)C23NC(=O)NC3=O)cc1,imirestat,Source Mulliner,36.652344,1,1,0,0,2,0,12,0,29,2,4,21,15,52.278091,1.8026928,0,0,15,0,2,8,0,2,2,0,0,1.7510475,-2.3327324,-0.644795,0.59644032,2.6172922,-2.4589489,-0.49804136,0.82464349,2.6176057,-2.063556,-0.42157742,0.79084474,2.8959081,14.387656,0,0,12,32,2,24,1,0,0,18,0,14.775657,10.536527,7.9641018,9.3614426,10.019711,6.2622805,4.4760675,6.1320119,0,0,0.86592698,8,0,-0.78730947,-0.46260002,0.072929986,2.6183469,-1.1954905,-0.35346943,0.27324036,2.6872761,-0.46039274,-0.21852185,0.17300037,2.9063797,14.583333,5,1.9944599,9.6426353,3.2306798,1.2659146,1.4834414,4,2,1,0,2.8169999,-5.0471201,7.0725484,0,1,20,1,4,0,0,3.927,-3.928,1.7353525,-1.7353525,0.18666296,0.18231398,4.4170794,25.592316,18.041691,17.238026,0,12.949531,17.440542,53.436695,24.509808,0,0,37.384193,13.703812,0.13689101,0.63702577,0.5744766,0.22781749,0.36297423,0.4255234,0.13515675,143.23561,129.1714,51.224895,81.614967,95.679184,30.390074,0.5,1,3.927,-3.928,0.17570664,0.18584521,0.66628629,0.5744766,0.12189261,0.33371371,0.4255234,0.21182111,149.81487,129.1714,27.407623,75.035721,95.679184,47.628101,4,0,4,0.17570664,0.18584521,0.19047619,2.3397,36.0215,10.088739,42.104252,0,6.37115,0,0,112.23026,0,53.782444,6.9365401,47.724434,29.920227,54.263538,6.37115,6.37115,105.85911,10.088739,0,58.200001,0.49641782,5.5849624,2.7163219,8.5498238,224.85059,330.55557,27.133842,0,0,11.365152,145.54408,30.390074,38.498993,286.237,760,41,124,0.24606566,0,0.017778542,0,0.1,0,0,0,0,0,0,0.36384422,1,positive
755,Oc1c2NC(=O)C=Cc2c(cc1)[C@@H](O)CNC1Cc2cc(CC)c(cc2C1)CC,indacaterol maleate;indacaterol,Source Mulliner,65.516205,0,0,4,5,4,0,12,0,57,4,8,29,23,81.074806,1.422365,0,0,24,0,0,28,0,2,3,0,0,1.2858357,-2.6225386,-0.51096135,0.57549697,2.6496801,-2.765893,-0.45597583,0.59125799,2.6398542,-2.3533604,-0.33889797,0.72534448,2.9262354,32.887794,6,0.1875,12,60,2,32,6,6,0.1875,46,0,20.543242,16.957012,14.654336,16.129028,13.994734,10.396073,8.567915,10.537938,1,0,0.70835716,15,0,-0.84094149,-0.4126687,0.073709823,2.8336692,-1.1533746,-0.33976337,0.10112632,2.9036975,-0.52103198,-0.20643243,0.18066402,3.1054111,22.203125,9.6465025,4.7689595,17.241621,7.4187698,3.6415317,4.4107456,5,4,1,0,3.95,-5.38272,11.35085,0,1,21,1,4,6,0,4.8629999,-4.8629999,2.268832,-2.268832,0.1098507,0.17008564,103.31329,49.9207,8.6190128,8.6190128,33.597878,0,0,70.357758,74.260063,0,0,0,13.566921,15.808863,0.83343101,0.46022323,0.07770066,0.16656899,0.53977674,0.088868342,315.08984,173.99361,29.375784,62.97366,204.0699,33.597878,0.46666667,0.875,4.8629999,-4.8629999,0.12667078,0.18507095,0.73164588,0.30139884,0.07770066,0.26835412,0.69860113,0.19065346,276.60861,113.94791,29.375784,101.4549,264.1156,72.079117,8,0,4,0.12667078,0.18507095,0.65517241,3.3680799,68.781204,23.269535,27.844185,18.439579,19.113449,75.473625,0,88.215919,24.111834,74.652206,11.5238,23.862217,50.770454,18.01075,34.807495,20.767498,163.68954,41.341545,66.652031,81.589996,0.38828552,6,3.6971083,9.3977718,378.06351,554.0976,13.566921,0,0,5.6825762,280.76874,12.949531,52.065914,392.49899,2453,49,156,0.065012783,0,0.19614337,0,0.5,1,1,0,1,0,1,2.7611561,1,positive
756,O=C(N)C1(c2c(-c3c1cccc3)cccc2)CCCNC(C)C,indecainide hydrochloride,Source Mulliner,54.205032,0,0,2,3,2,0,12,0,47,2,4,23,19,62.588013,1.3316599,0,0,20,0,0,24,0,2,1,0,0,1.8018799,-2.6805379,-0.54622757,0.58829159,2.6657412,-2.764931,-0.48326397,0.67241365,2.701674,-2.4135993,-0.40096638,0.72957355,2.9333138,27.194967,6,0.23999999,12,49,1,25,8,6,0.23999999,36,0,16.449383,13.803071,12.317472,13.742276,11.070221,8.2979822,7.1629543,9.0072727,0,0,0.67412579,10,0,-0.85243642,-0.37501353,0.062075291,2.8226323,-1.3706415,-0.28334031,0.14032321,2.9008789,-0.52295327,-0.20195304,0.16552678,3.1008365,17.811199,7.4861112,3.2544379,13.380568,5.5450788,2.3848855,3.2259262,3,3,1,0,4.3590002,-4.82127,9.4000864,0,1,15,1,3,6,0,3.757,-3.7579999,1.6593738,-1.6593738,0.14062695,0.22227079,58.595978,34.123089,8.6190128,17.238026,12.949531,0,0,76.924461,98.03923,0,0,0,13.566921,6.7880106,0.89810294,0.59758925,0.062277157,0.10189704,0.40241072,0.039619882,293.53979,195.31863,20.354931,33.304462,131.52563,12.949531,0.5,1,3.757,-3.7579999,0.15145062,0.23948909,0.76900381,0.37574849,0.062277157,0.23099621,0.62425148,0.16871905,251.34448,122.81124,20.354931,75.499786,204.03302,55.144855,5,0,3,0.15145062,0.23948909,0.043478262,3.2165999,50.90794,5.2587838,27.844185,18.439579,6.37115,0,0,147.51663,37.736813,66.652031,9.4225101,23.862217,0,18.01075,10.353119,39.268337,178.88228,23.698362,66.652031,55.119999,0.45137304,5.643856,3.1242929,8.7769203,326.84427,457.51846,13.566921,0,0,17.742489,252.73506,12.949531,36.991985,308.42499,1107,41,122,0.2993243,0,0.11067944,0,0.2,0,0,0,0,0,0,0.61000377,0,negative
757,S(O)(=O)(=O)c1cc2c(N=C(c3[nH]c4c(cc(S(O)(=O)=O)cc4)c3O)C2=O)cc1,indigotindisulfonate sodium,Source Mulliner,49.243931,0,0,3,4,9,0,15,0,38,8,17,28,14,74.201965,1.9526833,0,0,16,0,0,10,0,2,8,0,2,1.4491607,-2.2387705,-0.77720428,0.71924716,2.4048808,-2.2848053,-0.72861493,0.79218489,2.4531572,-1.9190178,-0.55800915,0.93660188,2.7203641,26.822069,3,0.096774191,16,41,2,31,3,3,0.096774191,23,0,20.430357,15.243688,8.4641018,10.016144,12.964364,10.421203,4.7260675,6.5993195,0,0,0.96608418,13,0,-0.84262317,-0.48780558,0.12546219,2.5690274,-0.88542712,-0.47324961,0.19681121,2.6471663,-0.43071756,-0.19957224,0.33081329,2.8664119,21.240376,7.3007998,3.8797061,17.744114,6.0562,3.2022047,3.8379252,10,4,1,0,0.597,-4.2431798,9.5690489,0,1,20,1,4,3,1,6.9850001,-6.9860001,2.7567446,-2.7567446,0.10810123,0.12954144,26.718348,93.057663,38.183636,8.6190128,18.782692,8.3692026,0,24.509808,0,0,0,69.715622,33.984684,7.9044313,0.57932788,0.41266203,0.338355,0.42067209,0.58733797,0.082317106,191.08847,136.11455,111.60474,138.75664,193.73056,27.151896,0.46153846,0.85714287,6.9850001,-6.9860001,0.21374373,0.097910106,0.40595582,0.62685657,0.35825118,0.59404421,0.3731434,0.23579301,133.90253,206.76558,118.1674,195.94257,123.07952,77.775169,7,0,4,0.21374373,0.097910106,1,0.55260003,71.246735,104.78773,33.951828,0,29.804539,19.886997,0,110.57621,0,8.0001755,9.5742197,120.20559,88.032257,19.886997,11.185751,7.4738488,105.85911,8.4443588,17.166298,174.19,0.39893496,5.9541965,3.5000823,9.3126516,329.84509,437.22275,19.249496,0,0,5.6825762,136.19443,38.183636,134.54857,422.39398,2018,50,162,0.25985616,0,0.38981187,0,0,0,2,1,2,1,2,3.649668,0,negative
758,S(=O)(=O)([O-])CCCCN\1c2c(c3c(cc2)cccc3)C(C)(C)/C/1=C\C=C\C=C\C=C\C1=[N+](c2c(c3c(cc2)cccc3)C1(C)C)CCCCS(O)(=O)=O,indocyanine green,Source Chen,120.49806,0,0,2,4,3,3,20,1,101,3,6,53,42,151.562,1.5006138,0,0,43,0,0,48,0,2,6,0,2,1.0237612,-2.6312358,-0.57408702,0.60149848,2.7057149,-2.6393511,-0.50198632,0.69912624,2.7198174,-2.3644075,-0.4376415,0.75508851,2.9523032,70.343933,14,0.24137931,22,106,5,58,7,14,0.24137931,79,0,38.020088,32.458881,26.626509,29.865385,25.09412,21.360075,15.053418,19.237183,0,0,0.73770523,22,0,-0.94626486,-0.38977656,0.06127112,3.1099262,-0.94733506,-0.3297579,0.13821392,3.1959617,-0.53886187,-0.18671946,0.17492345,3.3772867,42.601665,17.869204,10.003078,35.448479,14.813961,8.2712431,9.9081583,8,1,0,2,10.488,-12.31135,21.2974,0,1,34,0,6,14,4,0,0,4.0073476,-4.0073476,0.053089216,0.11649323,173.25221,102.87929,25.592316,30.56925,17.376926,0,0,94.004082,209.06401,0,11.512783,32.016521,0,58.233665,0.85735327,0.53655469,0.11961573,0.14264674,0.46344534,0.023031017,646.87396,404.83105,90.250191,107.62711,349.66998,17.376926,0.5,1,0,0,0,0,1,0,0,0,1,0,754.50104,0,0,0,754.50104,0,11,1,6,0,0,0.33962265,8.1471996,26.055067,125.08506,16.679848,71.346283,6.37115,2.7567475,0,345.51236,75.473625,138.81755,21.56292,122.32832,22.930752,3.1243138,9.1278973,15.805352,410.69412,74.103035,149.9839,111.83,0.24820232,6.8579812,4.3293009,11.16507,754.50104,1020.7288,48.024784,48.024784,0,0,590.74719,29.725117,96.049568,752.99701,13138,92,290,0.54410493,1,0.93655258,1,0.800000011920929,1,4,1,3,1,5,9.2806578,0,negative
759,Ic1cc(ccc1)CNC(N)=N,iobenguane sulfate,Source Mulliner,29.39793,1,1,0,0,1,0,6,0,22,3,4,12,8,36.133327,1.642424,0,0,8,0,0,10,1,3,0,0,0,2.1639793,-2.4179871,-0.66170382,0.68811387,2.3246434,-2.630362,-0.49946079,0.85517853,2.4136262,-2.0948067,-0.45529404,1.0229449,2.6492605,14.52207,2,0.16666667,6,22,1,12,3,3,0.25,15,0,8.9746914,8.6293211,4.5165076,5.2675848,5.6815405,4.5848804,2.1749206,3.0412414,0,0,1.104399,7,0,-0.84491789,-0.39936233,0.072900124,2.1296015,-1.3710011,-0.25010782,0.24701752,2.2440751,-0.47897252,-0.20007241,0.29289255,2.4761662,10.083333,4.8888888,4,9.1481609,4.3929791,3.5671399,3.3489733,3,4,1,0,2.6229999,-2.6705,5.7901573,0,1,7,1,1,3,0,3.3440001,-3.3440001,1.2720741,-1.2720741,0.14917475,0.29096317,16.232418,25.592316,0,50.157627,0,0,0,73.708359,24.509808,0,0,0,12.196804,6.7880106,0.90924406,0.56028295,0.090755954,0.090755954,0.43971705,0,190.20053,117.20299,18.984816,18.984816,91.982361,0,0.42857143,0.75,3.3440001,-3.3440001,0.16447368,0.2541866,0.60640281,0.56028295,0.090755954,0.39359719,0.43971705,0.30284125,126.85058,117.20299,18.984816,82.334763,91.982361,63.349953,4,0,1,0.16447368,0.2541866,1,1.54067,50.90794,1.8990928,1.6596429,0,3.185575,0,0,102.24471,0,75.221588,5.81178,0,0,51.342361,3.185575,32.897186,89.012314,1.8990928,56.782009,61.900002,0.65002245,4.5849624,2.7007341,6.8250632,209.18535,249.08842,0,0,0,23.425066,135.77213,15.681574,41.167557,275.09299,218,12,54,0.067381255,0,0.024293864,0,0,0,0,0,0,0,0,0.091675118,0,negative
760,Ic1ccc(cc1)CC(NC(C)C)C,iofetamine hydrochloride i-123,Source Mulliner,39.572273,0,0,2,3,1,0,6,0,32,1,2,14,13,41.921799,1.3100562,0,0,12,0,0,18,1,1,0,0,0,2.1814613,-2.6855369,-0.50924116,0.54508507,2.5960276,-2.7900302,-0.37517598,0.69825172,2.5742991,-2.4085355,-0.26186723,0.77212167,2.8685606,23.927727,4,0.2857143,6,32,0,14,6,4,0.2857143,26,0,10.552042,11.206671,8.1712084,8.8449354,6.5753875,6.1603012,4.3152199,5.1815405,1,1,0.93490344,9,0,-0.84990889,-0.35164928,0.051618189,2.4630752,-1.1530797,-0.22742486,0.1476092,2.5209789,-0.52045649,-0.14952488,0.16987765,2.7359476,12.071428,5.7777777,4.8888888,12.845634,6.179141,5.2484651,5.6696415,1,1,1,0,4.23,-3.1600001,7.1135378,0,1,6,1,1,4,0,1.725,-1.725,0.77414232,-0.77414232,0.15815645,0.40172586,64.782036,17.061544,8.6190128,0,0,0,0,138.65271,24.509808,0,0,0,0,0.13689101,0.99946058,0.64351404,0.00053944642,0.00053944642,0.35648596,0,253.62511,163.29941,0.13689101,0.13689101,90.462593,0,0.44444445,0.80000001,1.725,-1.725,0.20869565,0.52173913,0.94070101,0.38758782,0.00053944642,0.05929897,0.61241215,0.058759522,238.71417,98.355057,0.13689101,15.047825,155.40694,14.910934,5,0,1,0.20869565,0.52173913,0,3.22017,18.01075,0,9.62358,0,3.185575,18.868406,0,70.572739,0,156.76006,7.05967,0,0,19.670393,11.149512,0,89.441139,0,156.76006,12.03,0.59167278,4.8073549,2.9558642,7.2727451,253.76199,324.29767,0,0,0,0,232.90558,0,5.6825762,303.18698,342,15,64,0.096087761,0,0.013128575,0,0.3,0,0,0,0,0,0,0.40921634,0,negative
761,n1(c2CCCCCCc2c2c1cccc2)CCCN(C)C,iprindole,Source Mulliner,54.310204,0,0,1,2,1,0,9,0,49,0,1,21,19,57.804222,1.179678,0,0,19,0,0,28,0,2,0,0,0,1.6882689,-2.6908543,-0.52150303,0.33797199,2.6435602,-2.6754663,-0.42200342,0.47480091,2.7768273,-2.4342709,-0.38441253,0.56608963,2.9100885,34.569798,4,0.17391305,10,51,0,23,6,4,0.17391305,41,0,14.656489,13.567789,12.673362,13.501789,10.270857,8.5085535,6.5344572,7.6329932,0,0,0.63413197,10,0,-0.87081468,-0.33581662,-0.09575031,2.8620143,-0.95322299,-0.27999973,0.036855578,2.9810541,-0.53340584,-0.18049732,0.11550205,3.1341438,15.879017,7.5130072,3.6734693,13.208201,6.1880708,3.0028219,3.8920612,2,0,1,0,4.8769999,-3.7876999,8.9609308,0,1,17,1,3,6,1,2.075,-2.075,1.1693234,-1.1693234,0.054584641,0.29374209,131.16924,17.061544,0,0,0,0,0,117.63971,54.167339,0,0,0,0,0,1,0.53683358,0,0,0.46316642,0,320.03781,171.80705,0,0,148.23077,0,0.5,1,2.075,-2.075,0.13012049,0.39036146,0.75139946,0.2019363,0.020933622,0.24860054,0.7980637,0.22766693,240.47624,64.627258,6.6995511,79.561577,255.41057,72.86203,5,0,3,0.13012049,0.39036146,1,4.5183401,0,5.0234065,0,18.439579,5.9423227,103.53119,0,75.289841,94.342026,18.439579,9.1190004,0,5.0234065,0,5.9423227,4.7171016,221.09116,18.439579,65.794373,8.1700001,0.48250595,5.523562,3.1028109,8.5055885,320.03781,448.56119,0,0,0,0,300.10754,0,0,284.44699,900,34,108,0.62037796,1,0.69511837,1,0.1,0,1,0,0,0,2,2.4154963,1,positive
762,S1c2c(N(c3ncccc13)CC(N(C)C)C)cccc2,isothipendyl,Source Mulliner,47.029068,0,0,1,1,2,0,12,0,39,0,2,20,16,56.665176,1.4529532,0,0,16,0,0,19,0,3,0,0,1,1.7679567,-2.6830547,-0.54896706,0.60931569,2.5963476,-2.7698381,-0.43719265,0.71456516,2.5861981,-2.3995366,-0.3930465,0.75813359,2.8794339,28.330933,3,0.13636364,12,41,0,22,5,3,0.13636364,29,0,14.112519,12.892295,10.325909,11.543606,9.6647034,7.6409087,4.0182905,5.3770099,1,1,0.71139133,8,0,-0.85927469,-0.35689911,0.048614603,2.6235127,-0.96659595,-0.24345914,0.14542678,2.7300954,-0.52088183,-0.17617169,0.16875336,2.9205163,14.917356,6.405827,3.1224489,12.164938,5.1638927,2.4958704,3.1409218,3,0,1,0,3.188,-3.01842,8.4834366,0,1,16,1,3,3,0,3.1029999,-3.102,1.2257714,-1.2257714,0.10397533,0.2483651,99.337585,29.857702,11.190562,0,0,0,0,114.24467,44.270424,0,0,5.6825762,0,0,0.98134315,0.53908914,0.018656872,0.018656872,0.46091086,0,298.90094,164.19768,5.6825762,5.6825762,140.38585,0,0.5,1,3.1029999,-3.102,0.13213019,0.26112187,0.67349046,0.32494411,0.083534375,0.32650951,0.67505592,0.24297515,205.13411,98.972618,25.443193,99.449417,205.6109,74.006226,4,0,3,0.13213019,0.26112187,1,3.6343999,3.1243138,19.909843,3.9819686,18.439579,0,68.895844,0,123.07346,0,70.630226,8.4958,0,19.909843,6.2257819,3.9819686,5.0846677,123.07346,18.439579,131.33994,19.370001,0.49991596,5.4594316,2.8639245,8.3869162,304.58353,401.20676,5.6825762,0,0,0,274.18628,11.190562,5.6825762,285.41501,744,33,106,0.14826304,0,0.40849844,0,0,0,0,0,0,0,0,0.5567615,0,negative
763,O1Nc2c(N1)cccc2-c1c(C(OC(C)C)=O)c(nc(C)c1C(OC)=O)C,isradipine,Source Mulliner,54.752651,0,0,2,3,3,0,12,0,48,2,5,27,17,78.764381,1.6409247,0,0,19,0,0,21,0,3,5,0,0,1.9600269,-2.498316,-0.39954084,0.48755586,2.4920778,-2.4964442,-0.26678541,0.58119971,2.5241525,-2.2705214,-0.19612253,0.69278055,2.7337267,30.621347,4,0.13793103,12,50,2,29,4,6,0.20689656,36,0,19.714813,15.797856,12.309402,13.472174,12.845443,8.4646263,5.6487174,7.1258979,0,0,0.77218872,9,0,-0.81161475,-0.42646167,-0.012708778,2.6829197,-0.98446184,-0.21843036,0.099356011,2.7707796,-0.5220536,-0.16488807,0.17192438,2.9671504,21.702734,9.212018,4.4518433,16.00724,6.7088633,3.211674,3.9774218,8,2,1,0,3.0869999,-4.3428798,9.885272,0,1,16,1,3,4,0,4.112,-4.112,2.1675084,-2.1675084,0.13674435,0.14518988,80.599365,65.977913,0,17.238026,0,29.416998,0,87.245613,24.509808,10.679153,0,9.3009624,32.816418,5.0075121,0.78901976,0.46737406,0.12989515,0.21098022,0.53262591,0.081085078,286.24988,169.55946,47.124893,76.541893,193.23232,29.416998,0.44444445,0.80000001,4.112,-4.112,0.15418288,0.1507782,0.65528244,0.23503232,0.13369399,0.34471756,0.76496768,0.21102355,237.73108,85.267792,48.503082,125.06069,277.52399,76.55761,5,0,3,0.15418288,0.1507782,1,3.4012401,0,73.526627,39.906063,0,59.609077,35.383869,0,59.300701,0,138.81755,9.9368401,81.16185,16.78553,0,18.353294,53.134811,52.929554,15.490929,168.68793,98.779999,0.40063059,5.8579812,3.0228562,9.289506,362.79178,480.96146,32.816418,0,0,21.770523,244.80859,43.725471,54.586941,371.39301,1593,47,142,0.34609774,0,0.59005481,1,0.1,0,0,0,0,0,1,1.0361526,1,positive
764,s1c2c(cc1)\C(\c1c(C=C2OC)cccc1)=C\C(O)=O,ix 207-887,Source Mulliner,41.467518,0,0,1,1,3,0,11,0,32,2,5,20,16,48.225563,1.5070488,0,0,16,0,0,12,0,0,3,0,1,1.8770435,-2.248244,-0.62073892,0.66644061,2.3124027,-2.1893985,-0.52280414,0.77703875,2.4781396,-1.9473922,-0.45214701,0.84978789,2.6677887,18.272484,2,0.090909094,11,34,3,22,2,2,0.090909094,20,0,14.112519,11.607257,9.1188021,10.698306,9.7027082,6.9636416,4.6040592,6.5244045,0,0,0.78005129,8,0,-0.78984654,-0.45020193,0.082282364,2.4850788,-0.87140083,-0.29906103,0.14032769,2.640491,-0.483762,-0.21139173,0.21423168,2.8188939,14.917356,6.405827,2.9789076,11.470958,4.8523731,2.2317586,2.7830684,3,1,1,0,4.1300001,-4.1324501,7.9887195,0,1,17,1,3,2,0,2.882,-2.882,1.4530776,-1.4530776,0.19586687,0.23962922,41.517948,51.112381,0,19.760618,10.324173,14.708499,0,25.273664,61.274521,14.230966,0,0,13.566921,10.271297,0.81349903,0.47556442,0.090971328,0.18650094,0.52443558,0.095529608,213.17009,124.61736,23.838217,48.870888,137.42361,25.032671,0.375,0.60000002,2.882,-2.882,0.24496877,0.22553782,0.71810305,0.57245725,0.090971328,0.28189692,0.42754272,0.19092558,188.17244,150.00726,23.838217,73.868546,112.03371,50.030331,5,0,3,0.24496877,0.22553782,1,3.5395899,0,7.7454643,34.862103,28.570801,10.915126,35.383869,0,126.91855,17.643185,31.277687,7.9293799,34.862103,0,28.570801,10.915126,5.2434282,121.67512,25.388649,66.661552,46.529999,0.49991596,5.4594316,2.7481678,8.4049911,262.04099,364.50806,2.503756,0,0,0,205.34035,14.708499,29.637598,284.33499,705,35,106,0.064877115,0,0.12226404,0,0,0,0,0,0,0,0,0.18714115,1,positive
765,O=C1N(N(C(=O)C1CCC(=O)C)c1ccccc1)c1ccccc1,kebuzone,Source Mulliner,50.048275,0,0,1,2,3,0,12,0,42,0,3,24,16,63.953171,1.5226946,0,0,19,0,0,18,0,2,3,0,0,1.7773119,-2.4966919,-0.6093117,0.62992358,2.6710479,-2.5227234,-0.53807992,0.71576506,2.625859,-2.2852955,-0.40785593,0.77827513,2.9233453,25.191727,5,0.1923077,12,44,3,26,6,5,0.1923077,29,0,17.104084,13.384238,11.265066,12.949383,11.592224,7.8673186,6.1605191,8.1935062,0,0,0.73350865,10,0,-0.83111084,-0.39292589,0.067291602,2.6535144,-1.067979,-0.33465093,0.14348464,2.6865251,-0.51320112,-0.21734707,0.19305076,2.9334917,18.781065,8.5895061,4.2332363,12.796521,5.7457776,2.7943556,3.0635819,5,0,1,0,2.448,-3.81106,9.2104902,0,1,17,1,3,5,0,3.5639999,-3.5639999,1.8028039,-1.8028039,0.14366929,0.16513345,42.824402,56.052963,8.458519,0,0,25.899061,0,76.468605,73.529427,0,0,0,40.700764,0,0.79440296,0.5886969,0.12564534,0.20559706,0.41130307,0.079951726,257.33392,190.69879,40.700764,66.599823,133.23494,25.899061,0.40000001,0.66666669,3.5639999,-3.5639999,0.15965207,0.15993266,0.76829106,0.50396049,0.12564534,0.23170894,0.49603951,0.10606361,248.8754,163.2498,40.700764,75.058342,160.68393,34.357582,6,1,3,0.15965207,0.15993266,1,2.9668,6.0035834,16.205177,71.586647,0,4.4107962,0,0,176.43184,37.736813,38.839512,9.1260996,71.586647,0,10.41438,0,5.513495,214.16866,16.205177,33.326015,57.689999,0.43739632,5.7004399,3.1413841,8.9155006,323.93375,439.48218,40.700764,0,0,0,234.71803,34.357582,40.700764,322.36398,1257,38,124,0.03672076,0,0.051297534,0,0.1,0,0,0,0,0,0,0.18801829,1,positive
766,OC(=O)C(N)C,l-alanine,Source Mulliner,12.651551,1,1,0,0,3,0,0,0,13,3,6,6,2,21.699345,1.6691804,0,0,3,0,0,7,0,1,2,0,0,3.077395,-2.4365575,-0.4585886,0.39806366,2.4559216,-2.6998181,-0.42530319,0.35754573,2.3446593,-2.1970615,-0.26878285,0.51811051,2.6859288,7.950449,1,0.2,0,12,1,5,4,1,0.2,11,0,5.1547008,3.5101624,2.0773504,2.1547005,2.6427345,1.6270897,0.86602539,0.91068363,1,1,0.79864824,3,0,-0.81285423,-0.38499001,0.047829054,1.8659327,-1.3633246,-0.40410894,0.054200001,1.7657967,-0.50470239,-0.21706191,0.14228874,2.0762742,6,2.2222223,3,5.03652,1.7873056,2.3101876,1.5003,3,3,1,0,-3.05773,0.39504999,2.14255,0,1,0,1,0,1,0,2.21,-2.21,0.95368832,-0.95368832,0.28968275,0.34613433,12.796158,7.4113464,17.238026,0,10.324173,14.708499,0,18.747677,0,0,0,0,13.566921,14.418659,0.51453584,0.42791533,0.25625131,0.48546419,0.57208467,0.22921287,56.193207,46.733257,27.98558,53.018253,62.478203,25.032671,0.33333334,0.5,2.21,-2.21,0.29819006,0.4479638,0.32788888,0.25625131,0.25625131,0.67211115,0.74374866,0.41585982,35.809223,27.98558,27.98558,73.402237,81.225883,45.416656,2,0,0,0.29819006,0.4479638,1,-0.58179998,32.897186,7.7454643,27.844185,25.385227,0,0,0,0,0,33.326015,2.12852,23.862217,0,25.385227,3.9819686,32.897186,0,7.7454643,33.326015,63.32,0.85240519,3.321928,1.5655962,4.7883415,109.21146,111.55599,0,0,0,0,36.108002,14.708499,44.876331,89.094002,29,4,22,0.15433072,0,0.00069450459,0,0,0,0,0,0,0,0,0.15502521,0,negative
767,OC(=O)[C@@H](N)CCC\N=C(\N)/N,l-arginine,Source Mulliner,25.899101,0,0,2,4,4,0,0,0,26,5,9,12,4,43.398689,1.6691804,0,0,6,0,0,14,0,4,2,0,0,3.2108932,-2.586802,-0.43723127,0.42067841,2.5941012,-2.7398744,-0.40268391,0.42756662,2.5939944,-2.3509881,-0.23004039,0.58855891,2.825943,15.602898,5,0.45454547,0,25,2,11,6,5,0.45454547,23,0,9.5604782,6.733397,3.6986706,3.8533711,5.536581,3.5751724,1.6969234,1.7415817,1,0,0.7789548,8,0,-0.84208477,-0.39402041,0.044055305,2.2565985,-1.3840623,-0.4053196,0.070911676,2.2208071,-0.52138358,-0.18862857,0.1874802,2.4822121,12,6.5088758,7.4380164,9.2505112,4.8861599,5.4677176,3.766623,6,7,1,1,-3.5387299,-0.00182,4.3359532,0,1,1,1,0,5,1,4.6059999,-4.6059999,1.9639467,-1.9639467,0.14080817,0.18846065,30.253868,15.942119,17.238026,50.157627,10.324173,14.708499,0,17.402626,0,0,0,0,19.249496,27.720898,0.64530045,0.31711265,0.23138429,0.35469958,0.68288738,0.12331527,130.99426,64.373024,46.970394,72.003067,138.62431,25.032671,0.5,1,4.6059999,-4.6059999,0.14307424,0.21493703,0.23281255,0.23138429,0.23138429,0.76718742,0.76861572,0.53580314,47.26033,46.970394,46.970394,155.737,156.02693,108.76661,4,0,0,0.14307424,0.21493703,1,-1.5481,98.691559,9.644557,27.844185,43.824806,0,16.78553,0,0,37.736813,0,4.5521998,23.862217,16.78553,25.385227,3.9819686,98.691559,37.736813,28.084135,0,127.72,0.61674827,4.4594316,2.9097843,6.800437,202.99733,223.63812,5.6825762,0,0,35.484978,58.616047,30.390074,86.043884,174.20399,247,11,48,0.089712508,0,0.011640877,0,0,0,0,0,0,0,0,0.10135338,0,negative
768,OC(=O)C(N)CC(=O)N,l-asparagine,Source Mulliner,16.980345,0,0,2,3,4,0,0,0,17,4,8,9,2,30.731981,1.8077636,0,0,4,0,0,8,0,2,3,0,0,3.41747,-2.4541376,-0.53684878,0.44779116,2.5317843,-2.7481985,-0.52383912,0.38182291,2.3604808,-2.2223964,-0.32670152,0.60342729,2.7521696,9.3416557,3,0.375,0,16,2,8,4,3,0.375,14,0,7.4391575,4.702868,2.284457,2.4391575,4.036581,2.3043404,1.0504768,1.1498299,1,1,0.87014651,5,0,-0.82387125,-0.45731366,0.069614761,2.0453568,-1.3741213,-0.44485795,0.054200001,1.8886942,-0.49509931,-0.23761207,0.20576394,2.2596524,9,3.9200001,4.5,6.7219682,2.8061726,3.090023,2.0958893,5,5,1,0,-4.5397301,0.56177998,2.9714472,0,1,0,1,0,3,0,3.5799999,-3.5799999,1.5556198,-1.5556198,0.17807782,0.23770566,8.5307722,16.112659,17.238026,17.238026,23.273705,14.708499,0,0,0,0,0,0,27.133842,21.069778,0.4068639,0.33174026,0.33174026,0.59313613,0.66825974,0.26139584,59.119484,48.203621,48.203621,86.185822,97.101685,37.982204,0.40000001,0.66666669,3.5799999,-3.5799999,0.18407822,0.27653632,0.14794691,0.33174026,0.33174026,0.85205311,0.66825974,0.52031285,21.497471,48.203621,48.203621,123.80784,97.101685,75.604218,3,0,0,0.18407822,0.27653632,1,-1.7263,65.794373,13.004248,51.706402,25.385227,0,0,0,0,18.868406,0,2.94226,47.724434,0,25.385227,3.9819686,65.794373,18.868406,13.004248,0,106.41,0.71696228,4,2.2607846,5.9966536,145.30531,151.83534,13.566921,0,0,17.742489,22.508045,27.65803,76.185745,132.119,96,8,36,0.079074189,0,0.0010722751,0,0,0,0,0,0,0,0,0.080146462,0,negative
769,OC(=O)C(N)CCCNC(=O)N,l-citrulline,Source Mulliner,24.934309,0,0,2,4,4,0,0,0,25,5,9,12,4,42.971138,1.7188455,0,0,6,0,0,13,0,3,3,0,0,3.2079518,-2.6149728,-0.48653522,0.45252624,2.6035845,-2.7718494,-0.41586778,0.64804858,2.5886643,-2.368937,-0.286989,0.56092495,2.842505,15.467691,5,0.45454547,0,24,2,11,7,6,0.54545456,22,0,9.5604782,6.6170812,3.6986706,3.8533711,5.536581,3.5543404,1.6969234,1.7415817,1,1,0.80738932,8,0,-0.827317,-0.43201423,0.10302709,2.2706985,-1.3709339,-0.39250562,0.208756,2.216645,-0.52220649,-0.21789318,0.16189732,2.4899569,12,6.5088758,7.4380164,9.2505112,4.8861599,5.4677176,3.766623,6,6,1,1,-3.9737301,0.19893999,4.2201209,0,1,0,1,0,5,1,4.3099999,-4.3099999,1.911422,-1.911422,0.16407898,0.18417111,38.784641,7.4113464,17.238026,25.857038,10.324173,14.708499,17.440542,17.402626,0,0,0,13.566921,13.566921,21.206671,0.54020089,0.33286417,0.24475291,0.45979908,0.66713583,0.21504618,106.69368,65.743141,48.340511,90.813728,131.76427,42.473213,0.5,1,4.3099999,-4.3099999,0.1600928,0.22969837,0.23928383,0.24475291,0.24475291,0.76071614,0.75524712,0.51596326,47.26033,48.340511,48.340511,150.24707,149.1669,101.90656,4,0,0,0.1600928,0.22969837,1,-1.1532,83.805122,12.57542,27.844185,43.824806,0,0,0,0,37.736813,23.862217,4.2431302,47.724434,0,43.395977,3.9819686,65.794373,37.736813,31.014997,0,118.44,0.61674827,4.4594316,2.9097843,6.800437,197.5074,216.98082,13.566921,0,0,23.425066,58.616047,32.14904,81.868317,175.188,247,11,48,0.22325082,0,0.012302081,0,0,0,0,0,0,0,0,0.23555291,0,negative
770,S(SCC(N)C(O)=O)CC(N)C(O)=O,l-cystine,Source Mulliner,29.769516,0,0,2,4,6,0,0,0,26,6,12,14,6,51.682106,1.9877734,0,0,6,0,0,12,0,2,4,0,2,3.3842533,-2.491045,-0.55479926,0.51671052,2.5292521,-2.7499795,-0.4295297,0.6187709,2.5013096,-2.2089827,-0.27005517,0.74598795,2.8409567,15.994484,7,0.53846157,0,25,2,13,9,7,0.53846157,23,0,11.137828,8.8840284,3.5689142,3.7236147,6.4472647,6.148026,1.3938469,1.4831632,2,2,0.94687957,9,0,-0.81028277,-0.44493401,0.052647252,2.1815507,-1.3634465,-0.43020305,0.1692422,2.1639678,-0.49172887,-0.21673128,0.26288798,2.4811275,14,7.3125,7.04,15.299787,8.0483751,7.7905064,8.7956009,6,6,1,1,-3.18273,-1.06062,5.457458,0,1,0,1,0,7,1,4.8800001,-4.8800001,2.006294,-2.006294,0.138252,0.16452056,38.416294,8.5307722,40.767971,0,20.648346,29.416998,0,0,43.473358,0,0,0,27.133842,28.837318,0.55301279,0.41919932,0.23594134,0.44698724,0.58080065,0.21104591,131.1884,99.444519,55.971161,106.03651,137.78038,50.065342,0.44444445,0.80000001,4.8800001,-4.8800001,0.13504098,0.20286885,0.10788208,0.41919932,0.41919932,0.89211792,0.58080065,0.4729186,25.592316,99.444519,99.444519,211.63258,137.78038,112.18806,5,1,0,0.13504098,0.20286885,1,-0.80839998,65.794373,15.490929,55.68837,85.237579,0,0,0,0,0,60.363499,5.6140399,47.724434,0,50.770454,7.9639373,65.794373,0,49.958057,60.363499,126.64,0.56466961,4.7004399,3.0741937,7.256773,237.2249,253.78517,0,0,0,0,92.441574,29.416998,89.752663,240.304,379,15,58,0.068649538,0,0.0027326567,0,0,0,0,0,0,0,0,0.071382195,0,negative
771,OC(=O)[C@@H](N)Cc1nc[nH]c1,l-histidine,Source Mulliner,21.465137,0,0,2,2,5,0,5,0,20,5,10,11,4,35.644573,1.7822287,0,0,6,0,0,9,0,3,2,0,0,2.2013693,-2.453903,-0.5579288,0.64016289,2.5117106,-2.7317352,-0.51916498,0.65583742,2.372596,-2.2193444,-0.40940657,0.77539057,2.7399685,12.116863,3,0.27272728,5,20,1,11,4,3,0.27272728,14,0,8.2675848,5.8191833,3.4391575,3.8533711,5.1983771,3.1593721,1.339152,1.5580782,1,0,0.81325674,6,0,-0.84789896,-0.3930265,0.13300875,2.1561022,-1.363487,-0.39539501,0.15558165,2.0946126,-0.49884602,-0.21939887,0.23537762,2.3942151,9.090909,4.1326532,2.8444445,6.6297121,2.9070535,1.9367585,1.7520844,5,4,1,0,-3.82673,0.13575,3.9187648,0,1,5,1,1,3,0,3.0769999,-3.0769999,1.5039337,-1.5039337,0.1841258,0.23310287,33.978001,39.613213,21.503412,8.6190128,10.324173,14.708499,0,0,0,0,0,5.6825762,13.566921,14.555551,0.63803613,0.20796534,0.20796534,0.36196387,0.79203469,0.15399854,103.71364,33.805046,33.805046,58.837719,128.74631,25.032671,0.5,1,3.0769999,-3.0769999,0.21416965,0.32174197,0.35743544,0.31014243,0.31014243,0.64256459,0.6898576,0.33242214,58.101612,50.414074,50.414074,104.44975,112.13728,54.035671,3,0,1,0.21416965,0.32174197,1,-0.63593,32.897186,24.530994,44.629715,25.385227,2.7567475,18.868406,0,33.999886,0,0,3.7902901,23.862217,16.78553,42.170757,6.7387161,32.897186,52.868294,7.7454643,0,92,0.68403846,4.4594316,2.4981596,6.5816851,162.55136,190.78477,0,0,0,0,49.507103,39.499016,56.241482,155.157,165,10,50,0.040616371,0,0.0032256118,0,0,0,0,0,0,0,0,0.043841984,0,negative
772,OC(=O)C(N)C(CC)C,l-isoleucine,Source Mulliner,21.932308,1,1,0,0,3,0,0,0,22,3,6,9,5,32.492004,1.4769093,0,0,6,0,0,13,0,1,2,0,0,3.5997987,-2.6615496,-0.42271298,0.38603604,2.6450982,-2.7752569,-0.3765181,0.35482416,2.6808414,-2.4201357,-0.25787541,0.49977708,2.88345,14.509691,3,0.375,0,21,1,8,6,3,0.375,20,0,7.4391575,5.7946196,4.3618073,4.4391575,4.091423,3.075778,2.3147137,2.3593719,2,2,0.70965427,5,0,-0.81139034,-0.33123919,0.026770057,2.2952054,-1.3636426,-0.28855243,0.054200001,2.3052604,-0.53070587,-0.19535416,0.1138421,2.5072598,9,3.9200001,2.8800001,8.0597343,3.4565301,2.50173,3.0954127,3,3,1,0,-1.64373,-0.52371001,3.5428903,0,1,0,1,0,3,0,2.21,-2.21,1.1091932,-1.1091932,0.24955328,0.29759493,38.388474,7.4113464,17.238026,0,10.324173,14.708499,0,0,46.196667,0,0,0,13.566921,14.418659,0.67323667,0.45720175,0.17248137,0.3267633,0.54279828,0.15428194,109.23451,74.182251,27.98558,53.018253,88.070518,25.032671,0.40000001,0.66666669,2.21,-2.21,0.29819006,0.4479638,0.54760563,0.17248137,0.17248137,0.45239437,0.82751864,0.27991301,88.850525,27.98558,27.98558,73.402237,134.26718,45.416656,3,0,0,0.29819006,0.4479638,1,0.44440001,32.897186,7.7454643,27.844185,25.385227,4.4107962,0,0,0,18.868406,66.652031,3.5066199,23.862217,0,29.796022,3.9819686,32.897186,18.868406,7.7454643,66.652031,63.32,0.71696228,4,2.17136,6.0152125,162.25276,184.84352,0,0,0,0,83.533485,14.708499,44.876331,131.175,92,10,36,0.064116202,0,0.0021553664,0,0,0,0,0,0,0,0,0.066271566,0,negative
773,OC(=O)C(N)CC(C)C,l-leucine,Source Mulliner,21.932308,1,1,0,0,3,0,0,0,22,3,6,9,5,32.492004,1.4769093,0,0,6,0,0,13,0,1,2,0,0,3.3980889,-2.6583848,-0.44942871,0.39523634,2.6315334,-2.7490206,-0.41017315,0.35690883,2.6873739,-2.4150412,-0.2662729,0.51344854,2.8720701,14.509691,3,0.375,0,21,1,8,6,3,0.375,20,0,7.4391575,5.7946196,4.3618073,4.4391575,4.036581,3.0209365,2.2598722,2.3045304,1,1,0.70965427,5,0,-0.81201649,-0.35488379,0.042087916,2.2772281,-1.3634893,-0.29140946,0.054200001,2.2993898,-0.5321179,-0.20538782,0.13395534,2.4893541,9,3.9200001,4.5,8.0597343,3.4565301,3.9089532,3.0954127,3,3,1,0,-1.64373,-0.83715999,3.5328205,0,1,0,1,0,3,0,2.21,-2.21,1.1090302,-1.1090302,0.24936013,0.29764488,38.388474,7.4113464,17.238026,0,10.324173,14.708499,0,8.701313,37.495354,0,0,0,13.566921,14.418659,0.67323667,0.45720175,0.17248137,0.3267633,0.54279828,0.15428194,109.23451,74.182251,27.98558,53.018253,88.070518,25.032671,0.40000001,0.66666669,2.21,-2.21,0.29819006,0.4479638,0.54760563,0.17248137,0.17248137,0.45239437,0.82751864,0.27991301,88.850525,27.98558,27.98558,73.402237,134.26718,45.416656,3,0,0,0.29819006,0.4479638,1,0.44440001,32.897186,7.7454643,27.844185,25.385227,4.4107962,0,0,0,18.868406,66.652031,3.5066199,23.862217,0,29.796022,3.9819686,32.897186,18.868406,7.7454643,66.652031,63.32,0.71696228,4,2.2607846,5.9966536,162.25276,184.84352,0,0,0,0,83.533485,14.708499,44.876331,131.175,96,8,36,0.17977759,0,0.0016352802,0,0,0,0,0,0,0,0,0.18141288,0,negative
774,OC(=O)C(N)Cc1ccccc1,l-phenylalanine,Source Mulliner,25.878723,1,1,0,0,3,0,6,0,23,3,6,12,8,35.458851,1.5416893,0,0,9,0,0,11,0,1,2,0,0,2.2183652,-2.4808357,-0.60547888,0.65829158,2.5038741,-2.7320535,-0.50191927,0.76282507,2.4208169,-2.2287412,-0.46320969,0.8071577,2.7480395,12.323277,3,0.25,6,23,1,12,4,3,0.25,16,0,8.9746914,6.6040206,5.1712084,5.9746914,5.6983771,3.7222247,2.9611604,3.9663265,1,1,0.72922832,7,0,-0.81084716,-0.38727313,0.072513007,2.2382283,-1.3634665,-0.36119434,0.15572067,2.2742469,-0.49901792,-0.21692224,0.18146576,2.502497,10.083333,4.8888888,3.515625,7.4624853,3.5079942,2.4615855,2.1815295,3,3,1,0,-1.52273,-1.10711,4.6882882,0,1,6,1,1,3,0,3.1040001,-3.1040001,1.2628946,-1.2628946,0.21922772,0.26137531,8.5307722,28.738277,17.238026,0,10.324173,14.708499,0,10.909853,61.274521,0,0,0,13.566921,14.418659,0.70497835,0.55739868,0.1557266,0.29502165,0.44260129,0.13929506,126.69144,100.16995,27.98558,53.018253,79.539749,25.032671,0.42857143,0.75,3.1040001,-3.1040001,0.21230671,0.31894329,0.59155107,0.50897998,0.1557266,0.40844896,0.49102002,0.25272235,106.30746,91.468643,27.98558,73.402237,88.241058,45.416656,4,0,1,0.21230671,0.31894329,1,0.64096999,32.897186,7.7454643,27.844185,25.385227,3.185575,18.868406,0,88.215919,0,0,4.5757198,23.862217,0,25.385227,7.1675434,32.897186,107.08433,7.7454643,0,63.32,0.65002245,4.5849624,2.6459539,6.8380055,179.7097,226.52986,0,0,0,0,103.75906,14.708499,44.876331,165.192,212,13,54,0.053979374,0,0.010830613,0,0,0,0,0,0,0,0,0.064809985,0,negative
775,OC(=O)C1NCCC1,l-proline,Source Mulliner,17.505136,1,1,0,0,3,0,0,0,17,3,6,8,4,27.347902,1.6087002,0,0,5,0,0,9,0,1,2,0,0,2.2622292,-2.4508932,-0.54905981,0.57302159,2.6900439,-2.6486874,-0.53742796,0.55622721,2.657186,-2.2299449,-0.39722851,0.68523747,2.938709,11.456863,1,0.125,0,17,1,8,2,1,0.125,16,0,5.9831276,4.5541325,3.1986706,3.2760208,3.8045304,2.7668829,1.6969234,1.7415817,1,1,0.777215,4,0,-0.8376925,-0.43233335,0.10402058,2.2212994,-1.1574378,-0.40475351,0.12488654,2.1795208,-0.52468812,-0.23622614,0.18899731,2.4420445,6.125,2.52,1.4876033,5.4008284,2.1768301,1.2620083,1.4695855,3,2,1,0,0.057,0.094300002,2.9264534,0,1,5,1,1,2,0,2.1199999,-2.1199999,0.96755868,-0.96755868,0.28602663,0.34115985,25.592316,7.4113464,8.6190128,0,10.324173,14.708499,0,30.594952,0,0,0,0,13.566921,7.9044313,0.60829365,0.43855777,0.18085456,0.39170635,0.5614422,0.21085179,72.217628,52.066303,21.471352,46.504025,66.65535,25.032671,0.5,1,2.1199999,-2.1199999,0.31084907,0.4245283,0.39807674,0.18085456,0.18085456,0.60192323,0.81914544,0.4210687,47.26033,21.471352,21.471352,71.461319,97.250298,49.989971,2,0,1,0.31084907,0.4245283,1,-0.177,18.01075,7.7454643,27.844185,43.824806,0,0,0,0,37.736813,0,2.86605,23.862217,0,43.395977,3.9819686,0,37.736813,26.185041,0,49.330002,0.8112781,4,1.9241743,5.6553364,118.72165,148.13405,0,0,0,0,58.616047,14.708499,32.816418,115.132,62,6,36,0.21976329,0,0.0025591154,0,0,0,0,0,0,0,0,0.2223224,0,negative
776,OC(=O)C(N)CO,l-serine,Source Mulliner,13.453551,0,0,2,2,4,0,0,0,14,4,8,7,2,24.14171,1.7244078,0,0,3,0,0,7,0,1,3,0,0,3.1946843,-2.444335,-0.59380513,0.63056672,2.4922025,-2.7603211,-0.63292497,0.50613242,2.2373273,-2.2154963,-0.4531959,0.7263363,2.7045262,7.950449,2,0.33333334,0,13,1,6,5,2,0.33333334,12,0,5.8618073,3.6644828,1.7844571,1.8618073,3.1807392,1.7742155,0.69692343,0.74158162,1,1,0.87520456,4,0,-0.80640036,-0.44177109,0.15550764,1.9178715,-1.3634423,-0.49759352,0.044077564,1.7221923,-0.50811511,-0.25199714,0.21986201,2.1183131,7,3.0612245,2.6666667,6.0467501,2.569653,2.1675832,2.2197213,4,4,1,0,-4.09273,0.92479998,2.2940032,0,1,0,1,0,2,0,2.8900001,-2.8900001,1.3038566,-1.3038566,0.21382697,0.30138403,0,27.747452,20.383986,0,20.648346,14.708499,0,0,0,0,0,0,13.566921,22.186199,0.40364704,0.29983816,0.29983816,0.59635299,0.70016187,0.29651484,48.131439,35.75312,35.75312,71.109962,83.488281,35.356846,0.5,1,2.8900001,-2.8900001,0.22802769,0.34256056,0.10731304,0.29983816,0.29983816,0.89268696,0.70016187,0.59284884,12.796158,35.75312,35.75312,106.44524,83.488281,70.692123,2,0,0,0.22802769,0.34256056,1,-1.6094,58.282413,7.7454643,27.844185,46.311485,0,0,0,0,0,0,2.2697001,23.862217,25.385227,25.385227,3.9819686,32.897186,0,28.671722,0,83.550003,0.80309099,3.5849626,1.8841729,5.2511854,119.2414,120.07821,0,0,0,0,28.758026,14.708499,58.443253,105.09299,46,6,26,0.092895292,0,0.00079244695,0,0,0,0,0,0,0,0,0.093687735,0,negative
777,OC(C(N)C(O)=O)C,l-threonine,Source Mulliner,16.547136,0,0,2,2,4,0,0,0,17,4,8,8,3,28.202656,1.6589798,0,0,4,0,0,9,0,1,3,0,0,3.499558,-2.5352945,-0.49480486,0.54454631,2.5732689,-2.7915556,-0.528781,0.4410162,2.428257,-2.3096511,-0.35605565,0.63102913,2.7870109,10.136863,2,0.2857143,0,16,1,7,5,2,0.2857143,15,0,6.7320509,4.5347261,2.6547005,2.7320509,3.5534179,2.218622,1.1993587,1.2440169,2,2,0.82431769,4,0,-0.80562794,-0.40563267,0.10747979,2.0793896,-1.363596,-0.4432615,0.044069957,1.9505568,-0.52039969,-0.22956882,0.17651406,2.2800429,8,3.1111112,2.8125,7.054143,2.6874444,2.3859844,2.3697021,4,4,1,0,-3.6307299,0.59759003,2.7386298,0,1,0,1,0,2,0,2.8900001,-2.8900001,1.3376452,-1.3376452,0.2086328,0.29156369,12.796158,13.4357,20.383986,0,20.648346,14.708499,0,18.747677,0,0,0,0,13.566921,22.186199,0.47894669,0.39935082,0.26197851,0.52105331,0.60064918,0.25907481,65.363525,54.500797,35.75312,71.109962,81.972687,35.356846,0.5,1,2.8900001,-2.8900001,0.22802769,0.34256056,0.29364389,0.26197851,0.26197851,0.70635611,0.73802149,0.4443776,40.074608,35.75312,35.75312,96.39888,100.72037,60.64576,2,0,0,0.22802769,0.34256056,1,-1.2209001,58.282413,7.7454643,34.312836,25.385227,0,0,0,0,0,33.326015,2.7291999,23.862217,25.385227,25.385227,10.450618,32.897186,0,7.7454643,33.326015,83.550003,0.75787848,3.8073549,1.9437546,5.6679201,136.4735,144.50739,0,0,0,0,44.566521,14.708499,58.443253,119.12,65,8,32,0.090287752,0,0.0015274655,0,0,0,0,0,0,0,0,0.091815218,0,negative
778,OC(=O)C(N)C(C)C,l-valine,Source Mulliner,18.838722,1,1,0,0,3,0,0,0,19,3,6,8,4,29.047234,1.5288018,0,0,5,0,0,11,0,1,2,0,0,3.499558,-2.6170063,-0.42574582,0.38654605,2.6097949,-2.7662134,-0.38189414,0.35486647,2.6091409,-2.3779244,-0.25845349,0.500714,2.8452103,12.323277,2,0.2857143,0,18,1,7,5,2,0.2857143,17,0,6.7320509,5.0875125,3.6547005,3.7320509,3.5534179,2.5377734,1.776709,1.8213673,1,1,0.7302838,4,0,-0.81150317,-0.3361769,0.028214213,2.1852553,-1.3636407,-0.30768204,0.054200001,2.1652937,-0.52751148,-0.19826345,0.11566492,2.3963785,8,3.1111112,2.8125,7.054143,2.6874444,2.3859844,2.3697021,3,3,1,0,-2.0857301,-0.0084899999,3.0659394,0,1,0,1,0,2,0,2.21,-2.21,1.0564072,-1.0564072,0.26201424,0.3124651,29.857702,7.4113464,17.238026,0,10.324173,14.708499,0,0,37.495354,0,0,0,13.566921,14.418659,0.63440901,0.45152825,0.19297647,0.36559096,0.54847175,0.1726145,92.002426,65.480934,27.98558,53.018253,79.539749,25.032671,0.5,1,2.21,-2.21,0.29819006,0.4479638,0.49384984,0.19297647,0.19297647,0.50615013,0.80702353,0.31317365,71.618446,27.98558,27.98558,73.402237,117.0351,45.416656,2,0,0,0.29819006,0.4479638,1,0.054299999,32.897186,7.7454643,27.844185,25.385227,4.4107962,0,0,0,0,66.652031,3.04492,23.862217,0,29.796022,3.9819686,32.897186,0,7.7454643,66.652031,63.32,0.75787848,3.8073549,1.9437546,5.6679201,145.02068,160.41435,0,0,0,0,67.724991,14.708499,44.876331,117.14799,65,8,32,0.093662299,0,0.00093456922,0,0,0,0,0,0,0,0,0.09459687,0,negative
779,O(C(=O)C=1C(\C(=C(/OCC)\O)\C(=NC=1C)C)c1ccccc1\C=C\C(OC(C)(C)C)=O)CC,lacidipine,Source Mulliner,73.67617,0,0,3,4,5,0,6,0,66,1,6,33,22,94.743797,1.4355121,0,0,26,0,0,33,0,1,6,0,0,2.3204217,-2.5960331,-0.45752901,0.37358817,2.584789,-2.5837142,-0.40015393,0.45233217,2.6153722,-2.3650668,-0.21957386,0.565593,2.8169885,45.05983,7,0.20588236,6,67,6,34,4,10,0.29411766,55,0,24.758783,20.391335,17.455666,18.930357,15.49542,10.991188,8.5182724,10.368574,1,1,0.7138415,13,0,-0.77573514,-0.38726857,-0.066957772,2.8209908,-0.84533912,-0.26958156,-0.016422454,2.899648,-0.52497804,-0.17105323,0.10777666,3.094811,29.231834,13.347222,8.2734842,23.053251,10.443256,6.4362712,7.2954855,7,1,1,1,5.0320001,-5.6631899,12.741282,0,1,14,0,2,8,2,4.8099999,-4.8109999,2.6225247,-2.6225247,0.11150273,0.12971231,121.70103,74.764984,0,14.708499,10.324173,29.416998,0,147.90573,49.019615,0,0,0,32.816418,15.278809,0.82288772,0.49405658,0.096978642,0.17711227,0.50594342,0.080133624,408.09985,245.02057,48.095226,87.836395,250.9157,39.741173,0.46153846,0.85714287,4.8099999,-4.8109999,0.14677754,0.12907919,0.74908364,0.25860232,0.096978642,0.25091639,0.74139768,0.15393774,371.49774,128.25027,48.095226,124.43854,367.686,76.343307,7,1,2,0.14677754,0.12907919,1,5.2428002,0,18.247675,80.724098,67.237747,6.37115,33.214706,4.4107962,88.215919,17.643185,233.2821,12.77848,80.724098,16.78553,25.385227,27.211124,0,88.215919,77.743378,233.2821,94.419998,0.33706582,6.0874629,3.5045245,9.8436995,495.93625,638.16821,35.320175,0,0,0,362.56931,55.832561,48.887096,455.55099,3032,53,164,0.053049795,0,0.38213044,0,0.8,1,4,1,4,1,3,6.2351804,1,positive
780,O(CCN1CCCC1)c1ccc(cc1)[C@@H]1c2c(cc(O)cc2)CC[C@@H]1c1ccccc1,lasofoxifene,Source Mulliner,72.654587,0,0,2,3,3,0,18,0,62,1,4,31,28,78.974152,1.2737765,0,0,28,0,0,31,0,1,2,0,0,1.1814035,-2.6842999,-0.64721471,0.70110726,2.6917794,-2.6966805,-0.53807992,0.80495894,2.7847636,-2.4126403,-0.49986199,0.85431087,2.9580531,37.785416,6,0.17142858,18,66,0,35,3,6,0.17142858,48,0,21.045395,18.042433,16.739758,18.760939,15.27599,11.596334,9.9312449,12.565646,2,0,0.67530769,15,0,-0.85967052,-0.39462504,0.081470773,2.9017198,-0.96593076,-0.28624323,0.16369709,3.0375264,-0.52623183,-0.21605732,0.19305076,3.1791821,22.775511,10.950521,5.566864,17.899647,8.5327692,4.3106103,4.9268885,3,1,1,1,5.9860001,-6.5444398,12.600984,0,1,28,0,5,8,2,4.079,-4.0809999,1.9066696,-1.9066696,0.1139754,0.18871842,81.438499,91.583733,0,0,10.324173,0,0,119.04368,98.03923,0,0,0,0,10.271297,0.94985282,0.55357647,0.025009206,0.050147161,0.4464235,0.025137953,390.10513,227.3542,10.271297,20.595469,183.34641,10.324173,0.46666667,0.875,4.079,-4.0809999,0.11032116,0.19848077,0.81708395,0.40458742,0.025009206,0.18291606,0.59541255,0.15790685,335.57687,166.16431,10.271297,75.123734,244.53632,64.85244,8,0,5,0.11032116,0.19848077,0.87096775,5.7286701,36.385113,3.1243138,0,76.244995,12.7423,18.868406,8.8215923,211.71822,56.605217,10.486856,12.50648,0,39.50943,0,32.050747,0,287.19183,76.244995,0,32.700001,0.37643659,6.129283,3.7275023,9.6022558,410.70062,612.40381,2.503756,0,0,0,366.06119,0,16.070677,413.561,2881,48,166,0.60191071,1,0.69412231,1,1,1,0,0,0,0,3,2.2960331,1,positive
781,O[C@@H]1C[C@H](O)[C@H](C\C=C\CCCC(OC(C)C)=O)[C@H]1CC[C@@H](O)CCc1ccccc1,latanoprost,Source Mulliner,76.441719,0,0,3,4,4,0,6,0,71,3,7,31,25,89.933846,1.2666739,0,0,26,0,0,40,0,0,5,0,0,1.6101706,-2.7250938,-0.55104607,0.60633606,2.8463407,-2.6949677,-0.53166604,0.64011157,2.8564138,-2.4866812,-0.42600942,0.73807818,3.077765,46.60228,13,0.40625,6,72,2,32,7,14,0.4375,64,0,22.639618,19.027653,16.869514,17.93251,14.863081,11.790358,10.371811,11.737184,5,0,0.68119431,20,0,-0.80562562,-0.35624647,0.075986229,2.9518681,-0.8852514,-0.30213574,0.1040328,3.0037458,-0.53865898,-0.21540181,0.17010082,3.1708219,27.246094,15.008924,10.647352,23.791595,13.044061,9.2214832,10.010936,5,3,1,0,4.3590002,-4.2771602,12.438911,0,1,12,1,2,14,1,4.5100002,-4.5100002,2.5932789,-2.5932789,0.10118756,0.15107363,119.60135,66.538963,0,0,30.972517,14.708499,0,109.3144,85.784325,0,0,0,13.566921,25.806377,0.81759483,0.50284231,0.084438898,0.18240516,0.49715769,0.097966261,381.23904,234.47203,39.373299,85.054314,231.82133,45.681019,0.5,1,4.5100002,-4.5100002,0.14611973,0.15077606,0.72295588,0.273146,0.13700196,0.27704415,0.72685403,0.14004217,337.10953,127.36617,63.883106,129.18384,338.92719,65.300735,10,0,2,0.14611973,0.15077606,0.32258064,4.1863699,76.155678,7.7454643,60.736702,0,12.007167,18.868406,0,123.50229,150.94725,66.652031,12.24504,34.862103,76.155678,8.8215923,29.060171,0,293.31793,7.7454643,66.652031,86.989998,0.35309514,6,4.0842705,9.575408,466.29337,635.06256,13.566921,0,0,0,352.21252,17.212255,54.267685,432.60098,3531,39,146,0.42591792,0,0.88942832,1,0.8,1,2,1,2,1,4,5.1153464,0,negative
782,O(C(=O)C=1C(\C(=C(/OC)\O)\C(=NC=1C)C)c1cc([N+](=O)[O-])ccc1)C(CN(CCC(c1ccccc1)c1ccccc1)C)(C)C,lercanidipine,Source Mulliner,98.810516,0,0,3,4,5,0,18,0,86,1,6,45,34,126.61717,1.4722928,0,0,36,0,0,41,0,3,6,0,0,1.4291408,-2.7177913,-0.55582017,0.5802539,2.6684585,-2.7852671,-0.45798901,0.67816705,2.6661749,-2.45631,-0.38963863,0.71881461,2.920841,54.167488,12,0.25,18,89,5,48,8,13,0.27083334,66,0,32.72504,26.68902,22.858925,25.449018,21.412724,14.911901,11.347912,14.682488,1,1,0.71538037,18,0,-0.85602301,-0.38988537,0.058436971,3.0127351,-0.95904666,-0.26386139,0.13794084,3.0724928,-0.52333122,-0.19347781,0.17379974,3.2666132,37.8125,17.59429,10.254459,28.897938,13.359198,7.7502241,8.5789614,9,1,0,2,7.2379999,-8.1557302,17.470991,1,1,25,0,4,12,4,7.1329999,-7.1350002,3.2838798,-3.2838798,0.089211762,0.10359088,176.41132,78.748138,0,14.708499,10.324173,21.408051,0,126.74866,147.05885,0,0,0,53.180546,12.775052,0.84768724,0.52975142,0.10283657,0.15231277,0.47024858,0.04947621,543.67548,339.76309,65.955597,97.68782,301.60016,31.732224,0.5,1,7.1329999,-7.1350002,0.12715547,0.11352488,0.72505933,0.38756031,0.10283657,0.27494067,0.61243969,0.17210411,465.02643,248.56696,65.955597,176.33685,392.79633,110.38126,9,1,4,0.12715547,0.11352488,0.84444445,7.3186998,0,20.712141,45.861992,113.19939,9.5567245,101.49577,8.8215923,247.00458,18.868406,136.06081,17.532221,52.947609,19.909843,76.320236,34.807495,2.7567475,265.87299,47.381367,201.58511,117.18,0.27528003,6.5849624,4.013083,10.706641,641.36328,855.12402,21.753254,0,0,0,497.80502,72.551353,35.320175,611.73901,7706,75,232,0.061066784,0,0.80004221,1,0.8,1,4,1,4,1,4,6.661109,1,positive
783,Oc1cc2C34C(C(N(CC3)CC=C)Cc2cc1)CCCC4,levallorphan,Source Mulliner,52.011826,0,0,1,1,2,0,6,0,46,1,3,21,19,57.276821,1.2451483,0,0,19,0,0,25,0,1,1,0,0,1.6631665,-2.938946,-0.64290476,0.69099081,2.8853726,-2.934077,-0.57212585,0.75706482,2.937638,-2.6726637,-0.50724256,0.83462918,3.151228,29.310175,2,0.083333336,6,49,1,24,3,2,0.083333336,42,0,14.449383,12.72249,11.828063,12.872033,10.243149,8.4179573,7.3036957,8.5159683,3,3,0.66641283,10,0,-0.85125548,-0.40135929,0.067757398,3.1152041,-0.95584804,-0.30121088,0.13478699,3.1853063,-0.53011042,-0.22110429,0.18065372,3.3641889,14.583333,5.5709877,2.2222223,12.457036,4.7189569,1.8702623,2.7992482,2,1,1,0,3.954,-3.7082801,8.524229,0,1,21,1,4,2,0,2.668,-2.668,1.2791667,-1.2791667,0.16988671,0.28129518,106.30756,34.050835,0,0,10.324173,0,0,63.73214,41.912434,22.301268,0,0,0,7.7675405,0.93682975,0.47386628,0.027121684,0.063170284,0.52613372,0.036048599,268.30423,135.71338,7.7675405,18.091713,150.68257,10.324173,0.5,1,2.668,-2.668,0.16866566,0.3035982,0.71305984,0.29157361,0.14778042,0.28694016,0.70842636,0.13915972,204.21745,83.505501,42.323711,82.178497,202.89044,39.854782,5,0,4,0.16866566,0.3035982,0,3.63657,25.385227,3.1243138,3.9819686,36.879158,10.781946,18.868406,0,70.572739,94.342026,37.344223,8.5621796,0,28.509541,4.4107962,15.596547,0,183.78317,36.879158,32.100792,23.469999,0.49641782,5.5849624,2.8869264,8.5268946,286.39594,425.28442,0,0,0,0,249.8761,0,13.566921,283.41501,794,42,120,0.53955591,1,0.11388279,0,0,0,0,0,0,0,1,0.65343869,0,negative
784,Oc1cc(ccc1O)C(O)C(N)C,levonordefrin,Source Mulliner,28.014309,0,0,2,2,4,0,6,0,26,4,8,13,9,40.821503,1.5700579,0,0,9,0,0,13,0,1,3,0,0,2.474416,-2.5772958,-0.66762066,0.73504102,2.5477064,-2.7136042,-0.6373964,0.663737,2.5726089,-2.323132,-0.53217268,0.85231704,2.7955387,13.551691,2,0.15384616,6,26,0,13,5,2,0.15384616,20,0,10.008072,7.3057423,5.3867512,6.0080719,6.0197444,3.9761384,2.9373927,3.7103434,2,2,0.75581855,7,0,-0.82969582,-0.42251605,0.1516808,2.3334332,-1.3634248,-0.3264305,0.11701908,2.4403875,-0.5180707,-0.24080274,0.23468062,2.5877457,11.076923,4.4814816,2.7210884,9.1026993,3.6170094,2.1627986,2.5326576,4,5,1,0,0.47,-0.45056999,4.8410902,0,1,6,1,1,2,0,3.3280001,-3.3280001,1.5938094,-1.5938094,0.13641636,0.24196486,20.207504,21.966473,34.155064,0,30.972517,0,0,45.466026,12.254904,0,0,0,0,29.953741,0.68751955,0.4496685,0.15362765,0.31248045,0.55033147,0.15885279,134.04997,87.674667,29.953741,60.926258,107.30156,30.972517,0.42857143,0.75,3.3280001,-3.3280001,0.13521634,0.29747596,0.55781698,0.35351485,0.15362765,0.44218299,0.64648515,0.28855535,108.76105,68.926994,29.953741,86.215172,126.04924,56.261433,4,0,1,0.13521634,0.29747596,1,0.57389998,109.05286,0,3.9819686,0,3.185575,0,0,52.929554,6.4686494,43.81287,4.8491802,0,76.155678,0,24.123049,32.897186,52.929554,0,33.326015,86.709999,0.6193822,4.7004399,2.602304,7.0952125,194.97623,242.39548,0,0,0,0,111.11758,0,58.443253,183.207,246,18,62,0.084836081,0,0.0069666496,0,0,0,0,0,0,0,0,0.091802731,0,negative
785,Clc1cc(ccc1)C(n1ccnc1)c1cc2nc[nH]c2cc1,liarozole,Source Mulliner,45.168308,0,0,2,2,3,0,20,0,35,2,5,22,16,53.93232,1.5409235,0,0,17,1,0,13,0,4,0,0,0,1.4929619,-2.4074035,-0.67211956,0.77115399,2.3926778,-2.2869003,-0.57393944,0.92459768,2.5291002,-2.0998344,-0.52466679,0.9999761,2.6982303,19.911692,3,0.12,21,38,0,25,2,3,0.12,17,0,14.940947,12.403737,9.4282036,11.242276,10.809663,7.3485065,4.4700847,6.2659864,1,1,0.76934189,9,0,-0.84411836,-0.39235905,0.137003,2.5449147,-0.80787951,-0.29191887,0.25017679,2.6838105,-0.47027439,-0.22165875,0.33231869,2.8518391,15.5232,6.8571429,3.2986112,11.015073,4.7791901,2.2691925,2.3928695,4,1,1,0,3.777,-4.5728998,8.8112345,0,1,21,1,4,3,0,3.099,-3.099,1.5868063,-1.5868063,0.10511654,0.2170345,38.011578,101.67278,8.5307722,8.6190128,0,0,0,53.436695,66.346657,0,0,11.365152,0,0.13689101,0.9600789,0.45566294,0.039921079,0.039921079,0.54433703,0,276.61749,131.2854,11.502043,11.502043,156.83414,0,0.44444445,0.80000001,3.099,-3.099,0.17521781,0.18231687,0.8383463,0.53656191,0.097567379,0.16165371,0.46343806,0.064086333,241.54395,154.59398,28.111067,46.575592,133.52556,18.464525,5,0,4,0.17521781,0.18231687,0.31818181,4.1459999,0,35.47015,16.78553,0,6.37115,0,3.5006065,195.79034,3.9819686,39.148643,8.7124701,0,35.47015,16.78553,13.853725,4.2882738,191.50206,0,39.148643,46.5,0.47938794,5.643856,3.0200663,8.6587515,288.11954,401.34561,5.6825762,0,0,0,209.8759,49.581036,17.047728,308.772,985,32,120,0.31824327,0,0.54340917,1,0.3,0,0,0,0,0,1,1.1616524,1,positive
786,Fc1ccc(cc1)C(CCCN1CCN(CC1)CC(=O)Nc1c(cccc1C)C)c1ccc(F)cc1,lidoflazine,Source Mulliner,81.353752,0,0,2,3,3,0,18,0,71,1,4,36,31,103.14554,1.452754,0,0,30,0,2,35,0,3,1,0,0,1.1636966,-2.7918365,-0.5919199,0.55633545,2.6960714,-2.9051967,-0.47417811,0.76703441,2.7104583,-2.5098917,-0.38872838,0.7312966,2.9699628,46.246246,9,0.23076923,18,74,1,39,5,10,0.25641027,55,0,25.492989,21.143661,18.585058,20.631182,17.38505,12.705359,9.7259035,12.387013,0,0,0.70471084,19,0,-0.85551077,-0.38997921,0.062056035,2.8925903,-1.0100785,-0.26839572,0.16445385,2.9414186,-0.52529544,-0.20485115,0.18175876,3.1477339,28.994083,14.403703,8.757576,22.366474,11.0237,6.6654243,6.8489246,4,1,1,1,5.776,-6.63131,14.252346,0,1,24,0,4,11,3,5.342,-5.3429999,2.3892307,-2.3892307,0.10016915,0.13586836,149.04196,68.642342,18.041691,8.6190128,12.949531,0,0,125.94408,85.784325,0,0,23.817272,13.566921,0.13689101,0.90036285,0.4920589,0.074072696,0.099637173,0.50794113,0.025564473,456.07343,249.2495,37.521084,50.470615,257.29453,12.949531,0.47368422,0.89999998,5.342,-5.3429999,0.10651442,0.15160023,0.77410394,0.35763758,0.027053546,0.22589608,0.64236242,0.19884253,392.11771,181.15918,13.703812,114.42631,325.38483,100.7225,10,0,4,0.10651442,0.15160023,1,5.7500401,0,29.518162,42.104252,110.63747,12.7423,0,4.4107962,194.07503,37.736813,99.329002,14.13027,23.862217,36.168854,18.242037,17.153095,20.767498,231.81184,115.89626,66.652031,35.580002,0.3281796,6.2854023,4.0879111,10.014017,506.54404,697.62799,13.566921,0,0,5.6825762,445.72559,12.949531,19.249496,491.62598,4961,54,184,0.12149452,0,0.36335823,0,1,1,1,0,0,0,1,2.4848528,1,positive
787,s1c2c(nc1Cc1c3c(n(c1)CC(O)=O)cccc3)c(F)c(F)cc2F,lidorestat,Source Mulliner,47.389725,0,0,2,3,3,0,18,0,37,2,5,26,21,70.882492,1.915743,0,0,18,0,3,11,0,2,2,0,1,1.4114149,-2.2891564,-0.61289352,0.59647167,2.3800728,-2.2928135,-0.44957983,0.722525,2.4767528,-2.015306,-0.40416309,0.78173542,2.6856906,22.172277,4,0.13793103,20,40,1,29,2,4,0.13793103,19,0,18.421921,13.986842,9.878315,11.430357,12.435561,8.4687052,5.0040359,6.7659864,0,0,0.88431954,12,0,-0.85383892,-0.47643918,0.062665403,2.5392079,-0.8693434,-0.29610488,0.2702862,2.6711202,-0.46914068,-0.1962972,0.22428408,2.8524997,19.322235,7.7879934,3.8058028,14.584785,5.8075166,2.8133886,3.2577457,4,1,1,0,4.9990001,-4.7694302,9.4046659,0,1,20,1,4,4,1,3.8199999,-3.8199999,2.0366194,-2.0366194,0.13724218,0.16534905,55.140995,34.123089,28.912722,37.802307,10.324173,14.708499,0,27.323658,36.764713,0,0,35.725906,19.249496,7.7675405,0.71486896,0.41199985,0.20381469,0.28513101,0.58800012,0.08131633,220.06749,126.83131,62.742943,87.77562,181.01178,25.032671,0.5,1,3.8199999,-3.8199999,0.17251308,0.17015707,0.68364137,0.55038458,0.14215992,0.3163586,0.44961545,0.17419867,210.45428,169.43208,43.762951,97.388817,138.41101,53.625862,6,0,4,0.17251308,0.17015707,0.61538464,4.6100702,0,26.430086,51.225269,25.385227,4.115149,18.868406,0,113.03731,0,94.597603,9.20788,23.862217,63.56496,52.74828,4.115149,7.607029,142.73827,7.7454643,31.277687,55.119999,0.42228913,5.8579812,3.3983235,9.1104736,307.84311,425.59048,5.6825762,0,0,0,248.67543,14.708499,32.816418,376.358,1667,43,144,0.10299511,0,0.41141587,0,0.7,1,1,0,0,0,1,2.214411,1,positive
788,Clc1ccc(OC(Oc2ccc(Cl)cc2)C(OC2CCN(CC2)C)=O)cc1,lifibrate,Source Mulliner,57.870651,0,0,3,4,4,0,12,0,48,0,4,27,20,79.40097,1.654187,0,0,20,2,0,21,0,1,4,0,0,1.5393746,-2.7624433,-0.63994777,0.64666045,2.7117391,-2.8146861,-0.53807992,0.80591482,2.6813586,-2.5048668,-0.44506341,0.85431087,2.9583561,32.483349,6,0.20689656,12,50,1,29,2,7,0.24137931,37,0,19.225405,16.449923,12.10193,13.526733,12.991203,9.4850721,5.7479062,7.4158163,0,0,0.80710101,13,0,-0.85920376,-0.3779884,0.040146161,2.627486,-0.96548975,-0.30398807,0.16445385,2.6550477,-0.52055699,-0.21540593,0.20239095,2.8644049,21.702734,10.683761,7.0775046,19.440964,9.5280275,6.2911639,6.8605199,5,0,1,0,4.6184802,-5.48773,10.696035,0,1,18,1,3,8,0,4.0879998,-4.0900002,1.974197,-1.974197,0.16214766,0.15599279,82.343391,60.210442,4.2653861,0,0,11.154908,14.708499,138.68054,59.163895,0,0,0,13.566921,7.5112681,0.88013029,0.55903906,0.053825092,0.11986968,0.44096094,0.066044591,344.66367,218.92262,21.07819,46.941597,172.68262,25.863407,0.46153846,0.85714287,4.0879998,-4.0900002,0.16120352,0.19804402,0.7408874,0.45525771,0.053825092,0.25911263,0.54474229,0.20528753,290.13538,178.28131,21.07819,101.46986,213.32394,80.391678,7,0,3,0.16120352,0.19804402,1,4.4147,21.999775,10.869778,49.857254,36.879158,0,32.897186,7.0012131,141.14548,37.736813,88.784142,10.4559,34.862103,25.12409,0,32.483219,0,178.88228,44.624619,111.19447,48,0.40063059,5.8579812,3.4945824,9.2355318,391.60526,508.35892,18.574432,0,0,0,326.16235,31.920755,18.574432,410.297,1978,37,136,0.025160287,0,0.086889386,0,0.9,1,0,0,0,0,1,1.0120497,1,positive
789,Clc1ccc(cc1)-c1nn(cc1CC(O)=O)-c1ccccc1,lonazolac,Source Mulliner,44.572308,0,0,2,3,3,0,17,0,35,2,5,22,17,57.93232,1.6552092,0,0,17,1,0,13,0,2,2,0,0,1.6341516,-2.2470276,-0.63224399,0.69852895,2.3712716,-2.3092434,-0.52412593,0.80591482,2.4228005,-1.9993937,-0.47104445,0.85431087,2.6419168,17.569691,4,0.16666667,17,37,1,24,2,4,0.16666667,19,0,15.526733,12.364392,9.4806099,11.242276,10.63103,7.127923,5.2278328,7.3409014,0,0,0.78504658,11,0,-0.82592362,-0.39331421,0.081728809,2.4483519,-0.89087462,-0.27258492,0.16445385,2.5631227,-0.45936096,-0.21605732,0.23266011,2.751327,16.84375,7.7134986,4.3083901,12.275512,5.5296569,3.0518236,3.0854259,4,1,1,0,3.812,-4.6991301,8.6994362,0,1,17,1,3,4,0,3.96,-3.96,1.525928,-1.525928,0.17305005,0.21693082,34.213512,64.754272,0,0,10.324173,14.708499,0,49.019615,90.856468,0,9.4210396,0,13.566921,7.7675405,0.84262699,0.57913452,0.072410524,0.15737301,0.42086551,0.084962487,248.26491,170.63158,21.334461,46.367134,124.00046,25.032671,0.45454547,0.83333331,3.96,-3.96,0.16641414,0.17853536,0.70154315,0.66620582,0.16122285,0.29845685,0.33379415,0.137234,206.6971,196.28558,47.501415,87.934952,98.346451,40.433537,6,0,3,0.16641414,0.17853536,1,3.8197701,0,26.185041,23.862217,25.385227,3.185575,18.868406,3.5006065,184.70209,0,39.148643,8.5349798,23.862217,18.439579,25.385227,6.6861815,8.69907,194.87141,7.7454643,39.148643,55.119999,0.46637034,5.5849624,3.1918485,8.6401339,294.63205,398.39163,9.4210396,0,0,0,230.30232,14.708499,36.554882,312.75598,1057,31,114,0.042275917,0,0.15977891,0,0.7,1,0,0,0,0,1,0.90205485,1,positive
790,S1c2c(C(=O)c3c1cccc3)c(NCCN(CC)CC)ccc2C,lucanthone,Source Mulliner,57.105034,0,0,2,3,2,0,12,0,48,1,3,24,20,69.60054,1.4500113,0,0,20,0,0,24,0,2,1,0,1,1.6345408,-2.6839561,-0.53092438,0.59047443,2.5722249,-2.7668722,-0.41200617,0.69359422,2.5418491,-2.3978066,-0.36310166,0.7458393,2.8533313,32.114967,6,0.23076923,12,50,1,26,7,6,0.23076923,37,0,17.104084,15.372735,12.792529,14.112519,11.651397,9.3833532,6.4022474,8.1245565,0,0,0.70475638,12,0,-0.85812938,-0.37206221,0.036121983,2.6575353,-0.99204534,-0.24806517,0.14683628,2.7559273,-0.52157724,-0.17531708,0.17734803,2.9551644,18.781065,8.5895061,4.0655999,15.322177,6.9416504,3.2633348,4.4317164,3,1,1,0,3.9760001,-4.5709801,10.202321,0,1,16,1,3,6,0,3.497,-3.4960001,1.4672396,-1.4672396,0.13411161,0.20557204,116.17351,27.800856,8.6190128,8.458519,0,0,0,84.105576,94.020683,0,0,0,13.703812,0,0.96116602,0.54360974,0.038833983,0.038833983,0.45639026,0,339.17816,191.83008,13.703812,13.703812,161.0519,0,0.5,1,3.497,-3.4960001,0.11438376,0.2485698,0.70723563,0.3094587,0.094831795,0.29276437,0.69054133,0.19793256,249.57071,109.20239,33.464428,103.31126,243.67958,69.846832,6,1,3,0.11438376,0.2485698,0.29166666,4.4443202,0,26.822676,0,73.758316,33.418941,3.1014678,0,105.85911,0,134.95433,10.14552,23.862217,3.1243138,3.1014678,9.5567245,20.767498,105.85911,79.445923,132.19759,32.34,0.43739632,5.7004399,3.354682,8.8750505,352.88196,483.1329,13.566921,0,0,5.6825762,305.72934,8.458519,19.249496,340.491,1354,41,124,0.16689923,0,0.19644701,0,0.7,1,1,0,0,0,1,2.0633461,0,negative
791,Clc1cc(c-2c(c1)\C(\c1cc(Cl)ccc1-2)=C\c1ccc(Cl)cc1)C(O)CN(CCCC)CCCC,lumefantrine,Source Mulliner,82.579376,0,0,2,3,2,0,18,0,67,1,3,35,33,94.46637,1.4099458,0,0,30,3,0,32,0,1,1,0,0,1.5067717,-2.730629,-0.62574255,0.64004767,2.644321,-2.7493334,-0.50909638,0.82055724,2.6969655,-2.459636,-0.44399679,0.85431087,2.9101965,38.222626,10,0.2631579,18,70,1,38,10,10,0.2631579,51,0,24.949018,22.596708,18.3006,20.371668,16.905416,13.560311,10.652589,13.371271,1,1,0.74873137,16,0,-0.85381341,-0.38408965,0.028996734,2.9067922,-0.95287663,-0.26386139,0.23460655,3.0336068,-0.53123873,-0.19399805,0.28640386,3.1933098,28.01939,13.181203,6.9065661,25.108694,11.772362,6.1534281,8.4453897,2,1,0,2,10.359,-10.46416,14.958557,0,1,22,0,4,10,2,3.7490001,-3.75,1.769809,-1.769809,0.11881922,0.21803898,112.05929,51.824173,0,0,10.324173,0,0,145.03139,180.40854,0,0,0,0,7.7675405,0.96434534,0.65667629,0.01530806,0.03565466,0.34332371,0.020346602,489.32336,333.20746,7.7675405,18.091713,174.20763,10.324173,0.5,1,3.7490001,-3.75,0.11309683,0.21600001,0.87668163,0.44042739,0.01530806,0.1233184,0.55957264,0.10801034,444.84146,223.47949,7.7675405,62.573616,283.93558,54.806076,8,0,4,0.11309683,0.21600001,0.2857143,9.0644903,25.385227,3.1243138,0,58.504311,12.7423,0,10.50182,165.15981,99.585457,184.09796,15.05878,0,28.509541,3.185575,29.712769,6.37115,234.26228,72.961922,184.09796,23.469999,0.33549348,6.2479277,3.6874621,9.9954958,507.4151,706.46295,0,0,0,0,467.25772,0,13.566921,528.95099,3685,57,182,0.23704012,0,0.62286091,1,1,1,2,1,2,1,4,4.859901,0,negative
792,s1nc(N2CCN(CC2)C[C@@H]2CCCC[C@H]2CN2C(=O)C3[C@H]4CC[C@@H](C3C2=O)C4)c2c1cccc2,lurasidone hydrochloride,Source Mulliner,82.188545,0,0,3,4,4,0,9,0,71,0,4,35,25,105.90881,1.4916734,0,0,28,0,0,36,0,4,2,0,1,0.94233203,-2.8651092,-0.54590362,0.56208378,2.9498758,-2.9078143,-0.48006028,0.65829873,2.9847889,-2.6050079,-0.38583767,0.69629884,3.1903543,50.811451,5,0.12195122,10,77,2,41,3,5,0.12195122,65,0,23.517933,21.295986,17.465891,18.371668,17.169836,14.614158,10.25402,11.249149,6,2,0.73491865,17,0,-0.85354149,-0.42092752,0.048395354,3.1777878,-0.98724699,-0.35625947,0.13185127,3.194766,-0.53997767,-0.19697148,0.14920807,3.4118798,24.069006,9.950551,4.2982717,21.011148,8.6501932,3.7252972,5.1928711,6,0,1,0,4.2259998,-6.0655799,13.92074,0,1,34,0,7,9,2,4.3010001,-4.3010001,2.40256,-2.40256,0.10512355,0.12470365,217.85484,17.061544,11.190562,0,25.899061,23.353428,0,47.691166,66.422241,0,0,0,35.209049,0,0.810063,0.33579612,0.079178058,0.18993698,0.66420388,0.11075892,360.22037,149.32246,35.209049,84.46154,295.35944,49.252491,0.47058824,0.8888889,4.3010001,-4.3010001,0.13229482,0.19088584,0.65941358,0.18941329,0.079178058,0.34058642,0.81058669,0.26140839,293.22928,84.228661,35.209049,151.45262,360.45322,116.24358,9,0,7,0.13229482,0.19088584,0.42857143,4.2557998,3.1243138,31.742216,47.724434,110.63747,26.464777,0,0,73.891495,132.07884,33.379883,13.8252,47.724434,21.224649,29.58909,0,5.6466751,202.65158,121.15504,31.051962,56.75,0.3543945,6.3575521,3.9017832,9.9405746,444.68188,670.39801,35.209049,0,0,0,315.33487,60.44305,35.209049,492.68799,4079,59,204,0.01389675,0,0.75748551,1,0.8,1,3,1,2,1,4,4.571382,1,positive
793,OC12C(CC3C(=C1O)C(=O)c1c(cccc1O)C3(O)C)C(N(C)C)C(=O)C(C(=O)NCNCCCCC(N)C(O)=O)=C2O,lymecycline,Source Mulliner,88.798134,0,0,3,5,13,0,6,0,81,12,25,43,24,132.00587,1.6297022,0,0,29,0,0,38,0,4,10,0,0,1.5127065,-2.7833138,-0.57098329,0.60891873,2.8346958,-2.8575385,-0.5903374,0.62819374,2.8312294,-2.5500383,-0.40636638,0.7346555,3.0642734,48.013866,10,0.2173913,6,84,6,46,10,11,0.23913044,72,0,32.015778,24.124931,17.784092,19.024216,20.077051,13.950228,8.995471,10.484617,6,6,0.79478246,20,0,-0.84959108,-0.42974868,0.10236327,3.1971481,-1.3635216,-0.38533926,0.078494839,3.1888292,-0.52702409,-0.24086843,0.18297125,3.4333825,35.846882,14.005554,6.459054,29.482239,11.462646,5.2679248,7.8591738,14,10,0,3,-2.7297299,-2.25037,15.07577,0,1,21,0,4,10,3,10.146,-10.146,4.8923006,-4.8923006,0.056525335,0.07840953,91.781647,72.958534,36.524097,25.536053,61.945034,27.65803,0,118.98476,33.211121,0,0,0,54.404575,53.393253,0.65752625,0.451067,0.18702006,0.34247378,0.54893303,0.15545371,378.99622,259.99371,107.79783,197.40089,316.40341,89.603065,0.5,1,10.146,-10.146,0.064951703,0.097575396,0.42324668,0.28781661,0.18702006,0.57675332,0.71218342,0.38973325,243.95816,165.89665,107.79783,332.43893,410.50046,224.64111,10,0,4,0.064951703,0.097575396,0.58139533,-0.1427,145.07437,27.503784,79.550583,112.60601,39.054958,82.652382,0,52.929554,75.473625,38.569443,15.09381,95.448868,79.279991,120.99877,36.43652,32.897186,128.40317,60.8298,99.120392,242.98,0.28536221,6.523562,4.0304832,10.539252,576.39709,758.24646,13.566921,0,0,5.6825762,280.19223,69.365585,164.77686,602.64099,6640,90,234,0.060667381,0,0.7700507,1,0.5,1,0,0,0,0,2,1.330718,0,negative
794,Oc1ccccc1C(O)=O,magnesium salicylate;salicylic acid,Source Mulliner,18.726757,1,1,0,0,3,0,6,0,16,3,6,10,6,24.083853,1.5052408,0,0,7,0,0,6,0,0,3,0,0,2.4522195,-2.1709793,-0.62934113,0.68945879,2.1936312,-2.1012006,-0.55085629,0.7430222,2.3323722,-1.8643987,-0.4516463,0.82462782,2.4917603,7.517242,1,0.1,6,16,1,10,1,1,0.1,9,0,7.5604777,5.1120768,3.809401,4.5604777,4.7152143,2.728688,2.0773504,2.9831634,0,0,0.80527097,5,0,-0.75821775,-0.48944166,0.15040919,1.9886007,-0.85426527,-0.35058248,0.1821873,2.1185956,-0.42783704,-0.23844305,0.25775439,2.2727766,8.1000004,3.4082839,1.9911112,5.5951948,2.2441437,1.2599444,1.2556422,3,2,1,0,1.273,-0.99233001,3.5745182,0,1,6,1,1,1,0,2.352,-2.352,1.1435173,-1.1435173,0.25686762,0.31399009,0,27.728603,0,0,20.648346,14.708499,0,24.509808,24.509808,0,0,0,13.566921,15.535081,0.54351544,0.55324155,0.20609452,0.45648456,0.44675845,0.25039005,76.748222,78.12162,29.102001,64.458847,63.085449,35.356846,0.40000001,0.66666669,2.352,-2.352,0.26955783,0.27636054,0.54351544,0.55324155,0.20609452,0.45648456,0.44675845,0.25039005,76.748222,78.12162,29.102001,64.458847,63.085449,35.356846,3,0,1,0.26955783,0.27636054,1,1.0904,25.385227,7.7454643,0,25.385227,27.047791,0,0,70.572739,0,5.2434282,3.5066099,23.862217,25.385227,25.385227,8.4290028,0,70.572739,7.7454643,0,57.529999,0.72192812,4.321928,2.1508632,6.3392239,141.20706,171.52238,0,0,0,0,73.901039,14.708499,40.700764,138.12199,114,12,46,0.12600707,0,0.0019408336,0,0,0,0,0,0,0,0,0.1279479,0,negative
795,O(C(=O)C=1C(\C(=C(\OC)/O)\C(=NC=1C)C)c1cc([N+](=O)[O-])ccc1)CCN1CCN(CC1)C(c1ccccc1)c1ccccc1,manidipine,Source Mulliner,96.150131,0,0,3,4,6,0,18,0,83,1,7,45,33,126.67235,1.5261729,0,0,35,0,0,38,0,4,6,0,0,1.1711297,-2.7852921,-0.55891436,0.62602866,2.6882589,-2.8914237,-0.46361932,0.72042578,2.6308045,-2.5013194,-0.42702308,0.76683301,2.9643078,52.867867,10,0.20408164,18,87,5,49,3,11,0.22448979,64,0,31.92371,25.757555,21.480246,24.070339,21.778095,14.994319,10.58611,13.920687,1,1,0.73165178,19,0,-0.85067439,-0.38958189,0.068749629,2.9720855,-0.96397263,-0.26895574,0.14776,3.01261,-0.51565897,-0.19348823,0.17729725,3.2316358,36.284882,17.59429,9.1701326,27.730465,13.359198,6.9307003,8.2323723,10,1,0,2,5.6279998,-7.4102402,17.18169,1,1,31,0,5,12,5,7.9429998,-7.9450002,3.430033,-3.430033,0.085266076,0.099176884,203.58829,109.64155,0,14.708499,10.324173,21.408051,0,44.120975,147.05885,0,0,0,53.180546,12.775052,0.84162313,0.41688219,0.10693087,0.1583769,0.58311784,0.051446036,519.11816,257.13541,65.955597,97.68782,359.67056,31.732224,0.47368422,0.89999998,7.9429998,-7.9450002,0.1141886,0.10195091,0.65828413,0.40299049,0.10693087,0.34171587,0.59700948,0.23478501,406.0336,248.56696,65.955597,210.77238,368.23904,144.81679,10,1,5,0.1141886,0.10195091,1,5.8888001,0,23.836456,45.861992,189.44438,9.5567245,68.598579,4.4107962,247.00458,3.9819686,69.408775,17.212021,52.947609,23.034157,76.320236,34.37867,2.7567475,247.00458,123.62636,102.0359,120.42,0.27953976,6.6147099,4.099709,10.685358,616.80597,834.70166,21.753254,0,0,0,476.72818,72.551353,35.320175,610.711,8114,77,234,0.020970037,0,0.84576166,1,1,1,4,1,4,1,4,6.8667316,1,positive
796,n1(c2CCN(Cc2c2c1cccc2)C)Cc1ccccc1,mebhydrolin,Source Mulliner,48.975861,0,0,1,1,1,0,15,0,41,0,1,21,19,50.510448,1.2319621,0,0,19,0,0,20,0,2,0,0,0,1.5061171,-2.6516042,-0.56934845,0.60209823,2.5847018,-2.6746178,-0.45917797,0.70487529,2.6261492,-2.3677671,-0.39839172,0.75991976,2.8723619,25.824141,2,0.083333336,16,44,0,24,2,2,0.083333336,28,0,14.23384,12.419006,11.52458,13.07914,10.3265,7.6418047,5.7986941,7.857738,0,0,0.66285253,10,0,-0.86451519,-0.37193635,0.061362777,2.731601,-0.92758363,-0.26054645,0.14199157,2.8477025,-0.51257497,-0.19140533,0.17009433,3.0289605,14.583333,6.2456746,2.8125,10.705009,4.5077987,2.0036132,2.2979062,2,0,1,0,4.3670001,-3.54493,8.6785631,0,1,21,1,4,2,0,2.9679999,-2.9690001,1.1939739,-1.1939739,0.0534578,0.28400922,102.27441,46.919247,0,0,0,0,0,39.910671,98.03923,0,0,0,0,0,1,0.48042139,0,0,0.51957864,0,287.14355,137.94991,0,0,149.19365,0,0.5,1,2.9679999,-2.9690001,0.15195417,0.27281913,0.75790781,0.44615424,0.023331713,0.24209221,0.55384576,0.21876049,217.62834,128.11032,6.6995511,69.515213,159.03323,62.815662,5,0,4,0.15195417,0.27281913,1,4.2102699,0,5.0234065,0,18.439579,9.1278973,51.765594,0,163.50577,0,36.879158,8.7930002,0,5.0234065,0,9.1278973,4.7171016,214.53622,18.439579,32.897186,8.1700001,0.49641782,5.5849624,3.0353689,8.5099878,287.14355,416.95999,0,0,0,0,272.90765,0,0,276.383,867,34,116,0.2333706,0,0.57504952,1,0,0,0,0,0,0,1,0.80842012,1,positive
797,Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)C(C(CC)C)C,mebutizide,Source Mulliner,50.703861,0,0,2,4,4,0,6,0,43,3,7,23,13,84.03022,1.9541911,0,0,13,1,0,20,0,3,4,0,2,2.1721668,-2.782136,-0.41216266,0.45989612,2.7140939,-2.8390591,-0.3472369,0.52622241,2.7692428,-2.5072997,-0.30367863,0.57998651,3.0007677,35.896141,4,0.16666667,6,44,0,24,6,4,0.16666667,38,0,17.576986,15.387585,8.5938578,9.1627722,10.469381,10.529943,4.591423,5.236382,3,3,0.89547479,11,0,-0.88803947,-0.39675659,0.011228701,2.7859962,-1.3482877,-0.37290692,0.10079119,2.817873,-0.5354684,-0.17024724,0.13818024,3.046273,19.326389,6.7188368,3.9837031,20.670271,7.2084746,4.2840767,6.4783096,7,4,1,0,2.1389999,-4.2862,9.043787,0,1,11,1,2,4,0,5.8559999,-5.8559999,1.8426445,-1.8426445,0.16809985,0.20782883,101.39556,17.149784,26.880259,0,0,0,8.3692026,20.873917,94.526291,34.546043,9.0437498,32.016521,0,0.13689101,0.88252211,0.55413812,0.093214996,0.11747789,0.44586188,0.024262903,304.41562,191.14342,32.153416,40.522617,153.79482,8.3692026,0.45454547,0.83333331,5.8559999,-5.8559999,0.247097,0.16700819,0.59973282,0.40066352,0.21958485,0.40026718,0.59933645,0.18068233,206.87077,138.20416,75.74321,138.06744,206.73405,62.324242,6,0,2,0.247097,0.16700819,0.69565219,1.6995,47.69643,114.35413,16.834627,0,8.8215923,3.1014678,3.5006065,35.286369,18.868406,141.88344,8.9176397,96.343376,0,28.328058,7.0537477,52.058933,54.154774,0,152.40817,118.36,0.43892586,5.5849624,3.1808984,8.7668238,344.93823,426.48325,64.033043,0,0,33.892902,189.23836,31.401779,97.925949,381.905,1124,41,124,0.14533456,0,0.14158073,0,0,0,1,0,0,0,0,1.2869153,1,positive
798,Clc1c2c(C(O)=C3[C@H]([C@H](O)[C@@H]4[C@@](O)(C(O)=C(C(=O)N)C(=O)[C@H]4N(C)C)C3=O)C2=C)c(O)cc1,meclocycline sulfosalicylate;meclocycline,Source Mulliner,63.518654,0,0,3,4,9,0,6,0,54,8,17,33,20,94.417763,1.7484771,0,0,22,1,0,21,0,2,8,0,0,1.8485919,-2.7522924,-0.59353846,0.60581237,2.8406849,-2.8999288,-0.5844087,0.65544271,2.7217062,-2.5242732,-0.3834686,0.81401139,3.0616016,27.571346,2,0.055555556,6,57,6,36,4,2,0.055555556,45,0,24.729168,18.290478,12.671208,14.151818,15.277391,10.192184,6.4189377,8.0932055,5,0,0.85919064,11,0,-0.8490485,-0.46834728,0.086618267,3.0762661,-1.3705219,-0.40530789,0.075178497,3.0456877,-0.52062404,-0.23519935,0.26238722,3.325408,26.074074,8.8342428,3.4778409,21.159096,7.1195822,2.7887425,4.5649672,10,7,1,1,-0.121,-3.6159899,11.401156,0,1,22,0,4,2,3,7.3940001,-7.395,3.6596906,-3.6596906,0.069739744,0.10667532,45.268452,50.560246,10.667059,25.696545,60.079384,12.949531,0,73.195724,51.883217,0,0,0,40.700764,45.488819,0.61771327,0.50725985,0.20694287,0.38228673,0.49274015,0.17534384,257.27124,211.26852,86.189583,159.21849,205.22122,73.028915,0.45454547,0.83333331,7.3940001,-7.395,0.08331079,0.10953347,0.37154615,0.42127857,0.26048866,0.62845385,0.5787214,0.36796519,154.74516,175.45821,108.49085,261.74457,241.03154,153.25372,6,0,4,0.08331079,0.10953347,0.33333334,0.058899999,109.05286,19.75832,82.03727,50.770454,15.192742,77.408951,3.5006065,43.71537,0,76.492867,11.59744,71.586647,79.279991,59.592045,37.180382,41.326191,35.286369,16.634007,137.04381,181.62,0.3512581,6.1699252,3.2065995,9.8620739,416.48975,555.02118,13.566921,0,0,17.742489,218.91946,29.86657,126.27785,476.86899,2534,79,190,0.069048978,0,0.2851252,0,0.1,0,0,0,0,0,0,0.45417416,1,positive
799,O=C1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@](OC(=O)C)(C(=O)C)[C@]4(CC3)C)C=C(C2=C1)C)C,megestrol acetate,Source Mulliner,66.785378,0,0,2,2,3,0,0,0,60,0,3,28,21,76.374336,1.2729056,0,0,24,0,0,32,0,0,4,0,0,1.6754087,-2.9066424,-0.44134337,0.30937839,2.9573021,-2.8438625,-0.36292639,0.29790416,3.0107481,-2.6529117,-0.25370929,0.50513703,3.2029057,39.772625,2,0.064516127,0,63,5,31,4,3,0.096774191,58,0,20.482763,17.762384,16.129393,16.775656,13.049002,10.694707,9.6740856,10.555149,6,0,0.70294595,12,0,-0.79107475,-0.38049334,-0.068113871,3.3464863,-0.90199405,-0.2818822,-0.027567929,3.4167242,-0.53816885,-0.18865098,0.093978003,3.5782015,21.240376,7.0173011,2.9259002,18.098087,5.9418807,2.4664958,3.8405957,4,0,1,0,3.2539999,-5.2266302,10.768178,0,1,20,1,4,2,1,2.8399999,-2.8399999,1.7445666,-1.7445666,0.14901206,0.17227723,155.41057,8.5307722,0,16.917038,0,14.708499,0,95.465363,51.958797,0,0,0,40.700764,2.503756,0.85004222,0.4936066,0.11187213,0.14995775,0.50639337,0.038085625,328.28253,190.62868,43.204517,57.913017,195.56688,14.708499,0.5,1,2.8399999,-2.8399999,0.23204225,0.20070423,0.77450556,0.1867743,0.1436045,0.22549446,0.81322569,0.081889957,299.1106,72.131409,55.459423,87.084961,314.06415,31.625538,6,1,4,0.23204225,0.20070423,0.10714286,4.5753002,0,19.120686,82.58654,0,13.232388,6.37115,0,35.286369,113.21043,166.63008,10.6411,82.58654,0,13.232388,6.37115,0,148.4968,19.120686,166.63008,60.439999,0.39893496,5.9541965,3.2472198,9.3497791,386.19556,547.00647,40.700764,0,0,0,284.55292,34.129295,40.700764,384.51599,1759,62,164,0.31138399,0,0.22920346,0,1,1,2,1,0,0,2,2.5405874,1,positive
800,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC,meglumine antimonate;n-methylglucamine,Source Mulliner,28.765482,0,0,2,4,6,0,0,0,30,6,12,13,7,46.458725,1.5486242,0,0,7,0,0,17,0,1,5,0,0,3.9916847,-2.6651795,-0.63922811,0.70681584,2.708447,-2.8753586,-0.76727664,0.53560001,2.4952271,-2.4513085,-0.52802539,0.79822856,2.9037626,19.244518,6,0.5,0,29,0,12,10,6,0.5,29,0,10.430721,7.4596825,4.7236147,4.7236147,6.0401111,4.0190735,1.8164966,1.8164966,4,0,0.80072266,8,0,-0.84745359,-0.40684706,0.15742449,2.4579256,-1.1533499,-0.56757784,-0.0077485279,2.2992861,-0.5263626,-0.26391366,0.20961408,2.6470475,13,6.4533334,4.1522493,13,6.4533334,4.1522493,6.4533334,6,6,1,1,-3.0869999,1.65522,4.5070438,0,1,0,1,0,6,1,4.3000002,-4.3000002,2.27231,-2.27231,0.092418462,0.17267719,34.519257,45.44854,23.333799,0,51.620865,0,0,23.238689,0,0,0,0,0,38.974594,0.58277041,0.28651792,0.17949414,0.41722959,0.71348208,0.23773545,126.54028,62.21328,38.974594,90.595459,154.92245,51.620865,0.5,1,4.3000002,-4.3000002,0.093023255,0.20930232,0.21608256,0.17949414,0.17949414,0.78391743,0.82050586,0.60442328,46.919247,38.974594,38.974594,170.21649,178.16115,131.2419,4,0,0,0.093023255,0.20930232,1,-3.3583,144.93689,0,25.874598,39.365837,0,32.897186,0,0,0,0,4.5039701,0,126.92613,18.01075,25.874598,0,0,39.365837,32.897186,113.18,0.5894835,4.5849624,2.7226241,7.093854,217.13574,243.79851,0,0,0,0,110.09152,0,73.517181,195.215,264,17,54,0.34971678,0,0.0066465442,0,0,0,0,0,0,0,0,0.35636333,1,positive
801,N(CC\C=C/1\c2c(cccc2)C(c2c\1cccc2)(C)C)(C)C,melitracen,Source Mulliner,54.729824,0,0,1,1,1,0,12,0,47,0,1,22,21,52.730606,1.1219277,0,0,21,0,0,25,0,1,0,0,0,1.7928213,-2.6216364,-0.50844944,0.57085073,2.5725391,-2.6604125,-0.41211131,0.66401941,2.6686473,-2.3362286,-0.37448078,0.70865327,2.8638575,29.310175,3,0.125,12,49,1,24,6,3,0.125,36,0,15.742276,14.05758,13.610366,15.164926,10.514874,8.0622787,6.851624,8.9519253,0,0,0.63107562,9,0,-0.86319751,-0.34819889,0.021183789,2.7945256,-0.95306128,-0.24913232,0.10753722,2.9146395,-0.51746529,-0.17993924,0.14880104,3.0845923,16.84375,6.8571429,3.2986112,12.888308,5.17488,2.4644978,3.031611,1,0,1,0,5.8449998,-4.9228802,9.3547325,0,1,17,1,3,3,1,2.641,-2.6429999,1.1007481,-1.1007481,0.056661997,0.27985752,81.438499,38.388474,0,0,0,0,0,66.22139,147.78949,0,0,0,0,0,1,0.64106238,0,0,0.35893765,0,333.83786,214.01088,0,0,119.82697,0,0.44444445,0.80000001,2.641,-2.6429999,0.10867096,0.30646992,0.78455228,0.35022917,0.036709148,0.21544772,0.64977086,0.17873858,261.91324,116.91975,12.254904,71.924606,216.91811,59.669704,5,0,3,0.10867096,0.30646992,0,4.5265899,0,3.1243138,0,21.625153,12.7423,65.794373,0,158.78867,18.868406,66.652031,9.4200001,0,3.1243138,3.185575,12.7423,0,177.65706,18.439579,132.44641,3.24,0.46637034,5.5849624,3.0433009,8.6511908,333.83786,461.81152,0,0,0,0,316.04297,0,0,291.43799,973,39,118,0.39822161,0,0.11225646,0,0.3,0,2,1,0,0,1,1.8104781,1,positive
802,P(Oc1c2c(cccc2)c(OP(O)(O)=O)cc1C)(O)(O)=O,menadiol sodium diphosphate,Source Mulliner,41.037518,0,0,3,5,8,0,10,0,33,6,14,21,11,59.391708,1.7997488,0,0,11,0,0,12,0,0,8,2,0,2.1572611,-2.3326786,-0.66265869,0.68977064,2.3750548,-2.263763,-1.0524099,0.70048529,2.5723619,-2.0299344,-0.49647149,0.83244926,2.6823187,33.826485,4,0.18181819,11,34,0,22,4,4,0.18181819,23,0,15.836499,12.49188,6.3867512,7.4222851,9.5672798,8.6538391,3.6547005,5.0436769,0,0,0.95033586,9,0,-0.74763095,-0.45551816,0.14643386,2.4524713,-1.2969171,-0.46223089,0.0096088294,2.6513793,-0.47892642,-0.2307439,0.2480381,2.7637088,17.355371,6.2456746,4.7333822,16.818466,6.042563,4.5737176,4.8393641,8,4,1,0,0.37099999,-2.4087901,7.6709862,0,1,11,1,2,4,0,6.086,-6.086,2.1469409,-2.1469409,0.19378528,0.12957163,17.213238,38.243969,0,41.296692,0,0,37.426136,33.211121,49.019615,31.458273,0,9.3319435,39.719025,0,0.70875287,0.54809368,0.16519926,0.29124713,0.45190632,0.12604788,210.4429,162.73997,49.050968,86.477104,134.18004,37.426136,0.44444445,0.80000001,6.086,-6.086,0.24876766,0.12668419,0.46372065,0.48495317,0.27114791,0.53627932,0.51504683,0.26513144,137.68794,143.99229,80.509239,159.23207,152.92772,78.722832,5,1,2,0.24876766,0.12668419,1,-0.049180001,143.93866,0,0,0,3.185575,0,0,93.361847,0,77.202553,7.2656202,44.867531,99.071136,0,13.672431,5.1459289,88.215919,0,66.715698,133.52,0.46827638,5.4594316,2.9927397,8.519784,296.92001,351.6199,9.3319435,0,0,0,131.99358,37.426136,103.70676,334.15698,870,31,112,0.31304967,0,0.099321268,0,0,0,0,0,0,0,0,0.41237095,1,positive
803,O(C)c1ccc(cc1)CN(CCN(C)C)c1ncccc1,mepyramine,Source Mulliner,49.358238,1,0,0,1,3,0,12,0,44,0,3,21,16,61.931309,1.4075298,0,0,17,0,0,23,0,3,1,0,0,1.8294302,-2.6443374,-0.53927964,0.52770799,2.5432267,-2.7396643,-0.46597213,0.62924671,2.5288491,-2.3514984,-0.35395867,0.69938171,2.832303,32.33976,7,0.31818181,12,45,0,22,7,7,0.31818181,33,0,15.07914,12.990011,11.240123,12.510225,10.185872,7.1244912,3.9635956,5.4494896,0,0,0.66709673,11,0,-0.86105078,-0.3695522,-0.010289247,2.570935,-0.9678508,-0.29770055,0.11728706,2.6496203,-0.51517004,-0.18510288,0.13967332,2.8482118,17.355371,9.2091837,5.9504132,13.204053,6.9030523,4.4095659,4.3403935,4,0,1,0,2.615,-2.0815799,8.6672812,0,1,12,1,2,7,0,3.8239999,-3.825,1.508911,-1.508911,0.07260859,0.2305717,132.50517,55.377766,11.190562,0,0,0,0,97.705536,36.764713,0,0,5.6825762,0,2.503756,0.97604448,0.41745397,0.02395555,0.02395555,0.58254606,0,333.54376,142.65657,8.1863317,8.1863317,199.0735,0,0.45454547,0.83333331,3.8239999,-3.825,0.13415273,0.21908496,0.61832774,0.28144786,0.02395555,0.38167229,0.71855217,0.35771674,211.30118,96.179199,8.1863317,130.42891,245.55089,122.24257,6,0,2,0.13415273,0.21908496,1,2.9247999,14.124202,19.909843,0,36.879158,3.185575,101.17825,0,140.71664,0,26.010927,8.7040005,0,30.909731,3.1243138,8.4290028,2.3279202,159.15622,36.879158,101.17825,28.6,0.46827638,5.4594316,3.2742774,8.4937429,341.73007,427.81049,8.1863317,0,0,0,305.9819,11.190562,8.1863317,285.39099,1004,27,100,0.55267292,1,0.095867224,0,0,0,0,0,0,0,1,0.64854014,0,negative
804,O(C)c1c(OC)cc(cc1OC)CCN,mescalin,Source Mulliner,34.201481,0,0,1,2,4,0,6,0,32,1,5,15,11,47.704498,1.4907656,0,0,11,0,0,17,0,1,3,0,0,2.6238596,-2.4846635,-0.38667753,0.23742983,2.4270036,-2.6659062,-0.33986595,0.34450433,2.5158303,-2.2111793,-0.14878415,0.47522488,2.7015195,23.67252,5,0.33333334,6,32,0,15,4,5,0.33333334,26,0,11.259149,9.3710089,7.5689139,8.1378279,7.2610803,4.7536197,2.5082538,3.2079082,0,0,0.70971221,8,0,-0.83930862,-0.39686036,-0.069165364,2.3729515,-1.3632423,-0.29392034,0.045109689,2.5070553,-0.50892949,-0.15725005,0.033313893,2.6389854,13.066667,6.5540166,3.2256,11.045362,5.4684806,2.6627915,4.0267568,4,2,1,0,0.69147998,-1.26241,5.9201584,0,1,6,1,1,5,0,2.52,-2.523,1.4738331,-1.4738331,0.092039876,0.23425007,92.05452,46.919247,42.613583,0,0,0,0,48.611984,0,0,0,0,0,14.162388,0.94204336,0.25689119,0.057956655,0.057956655,0.74310881,0,230.19933,62.774372,14.162388,14.162388,181.58734,0,0.375,0.60000002,2.52,-2.523,0.14285715,0.39239001,0.51062012,0.16729599,0.057956655,0.48937988,0.83270401,0.43142322,124.77601,40.880733,14.162388,119.58571,203.48099,105.42332,5,0,1,0.14285715,0.39239001,1,1.21357,65.896851,0,0,18.439579,3.185575,125.02001,0,35.286369,0,15.730285,5.8856401,0,32.999664,0,18.915859,32.897186,54.154774,18.439579,106.1516,53.709999,0.56650949,4.9068904,2.711736,7.5345521,244.36172,297.67136,7.5112681,0,0,0,202.28438,0,25.253757,211.261,362,22,68,0.34386879,0,0.018958155,0,0,0,0,0,0,0,0,0.36282694,0,negative
805,OC=1[C@]2(O)[C@H]([C@H](N(C)C)C(=O)C=1C(=O)N)[C@@H](O)[C@H]1C(C2=O)=C(O)c2c(cccc2O)C1=C,methacycline,Source Mulliner,62.005447,0,0,3,4,9,0,6,0,54,8,17,32,19,88.548935,1.6397951,0,0,22,0,0,22,0,2,8,0,0,1.8372487,-2.7525377,-0.58901167,0.6137054,2.8404984,-2.8999541,-0.5855723,0.61791033,2.7203505,-2.5243196,-0.40536493,0.76297837,3.0614665,28.244555,2,0.057142857,6,57,6,35,4,2,0.057142857,45,0,23.858925,17.233936,12.748559,14.281574,14.866709,9.7085705,6.5022707,8.2598724,5,0,0.82072443,11,0,-0.84904999,-0.46863654,0.086498551,3.0748067,-1.370522,-0.4214617,0.072173707,3.0383432,-0.52066135,-0.2352933,0.22745775,3.3221121,25.103674,8.5872574,3.3703513,19.296854,6.5412269,2.5509055,3.9445345,10,7,1,1,-0.71100003,-2.8817,10.891004,0,1,22,0,4,2,2,7.3670001,-7.368,3.6611733,-3.6611733,0.069711499,0.10663211,38.540169,54.82563,10.667059,25.696545,60.079384,12.949531,0,63.149361,46.811077,0,0,0,40.700764,45.488819,0.60086447,0.49171704,0.21606363,0.39913556,0.50828296,0.18307191,239.68983,196.15002,86.189583,159.21849,202.75832,73.028915,0.45454547,0.83333331,7.3670001,-7.368,0.083616123,0.10993485,0.34384781,0.39640978,0.27196938,0.65615219,0.60359025,0.38418281,137.16376,158.13116,108.49085,261.74457,240.77718,153.25372,6,0,4,0.083616123,0.10993485,0.34375,-0.59450001,109.05286,19.75832,82.03727,50.770454,15.192742,77.408951,0,61.358555,0,37.344223,11.09644,71.586647,79.279991,59.592045,33.679775,41.326191,52.929554,16.634007,97.895172,181.62,0.3597711,6.129283,3.1767395,9.7729616,398.90833,539.06525,13.566921,0,0,17.742489,200.62627,29.86657,126.27785,442.42398,2336,76,184,0.30557236,0,0.17996766,0,0,0,0,0,0,0,0,0.48554003,0,negative
806,O=C1C=C2CC[C@H]3[C@@H]4CC[C@@](O)(C)[C@]4(CC[C@@H]3[C@]2(C=C1)C)C,methandrostenolone,Source Mulliner,55.474205,0,0,2,2,2,0,0,0,50,1,3,22,19,59.148312,1.1829662,0,0,20,0,0,28,0,0,2,0,0,1.6382519,-2.931025,-0.44439557,0.38381356,2.9604688,-2.8570008,-0.39001131,0.42163786,3.0323129,-2.6757584,-0.24602111,0.54454011,3.2126603,31.567797,0,0,0,53,3,25,4,0,0,50,0,15.750712,14.062204,13.206742,13.750712,10.27844,8.9451866,8.5174561,9.2010899,6,0,0.67546487,10,0,-0.80456233,-0.36604881,-0.014552739,3.266732,-0.88372719,-0.30311513,0.004589092,3.352397,-0.53731245,-0.1964905,0.11437795,3.4968464,15.5232,4.7619047,1.9771072,13.800292,4.208427,1.7398336,2.6398871,2,1,1,0,4.2729998,-5.2134099,8.6924639,0,1,20,1,4,0,0,2.085,-2.086,1.3078479,-1.3078479,0.16069964,0.29689837,102.36926,12.796158,0,8.458519,10.324173,0,0,95.465363,51.958797,0,0,0,13.566921,7.7675405,0.89541483,0.55749875,0.070478976,0.10458516,0.44250128,0.034106188,271.0481,168.75862,21.334461,31.658634,133.94812,10.324173,0.5,1,2.085,-2.086,0.25947243,0.32598275,0.81969148,0.19922818,0.11825936,0.18030849,0.80077183,0.062049139,248.12614,60.307713,35.797905,54.580597,242.39903,18.782692,5,0,4,0.25947243,0.32598275,1,4.0453,25.385227,5.6876111,23.862217,0,13.232388,3.185575,0,52.929554,113.21043,99.978043,8.7239799,23.862217,25.385227,13.232388,3.185575,0,166.13998,5.6876111,99.978043,37.299999,0.47938794,5.643856,2.9879878,8.6431408,302.70673,444.79294,13.566921,0,0,0,239.33595,8.458519,27.133842,300.44199,907,48,134,0.21390671,0,0.030528499,0,0.5,1,0,0,0,0,1,0.74443519,1,positive
807,O=C1N(C)C(=O)NC(=O)C1(CC)CC,metharbital,Source Mulliner,29.781101,1,1,0,0,3,0,0,0,28,1,4,14,6,46.018757,1.643527,0,0,9,0,0,14,0,2,3,0,0,2.9445703,-2.6522181,-0.24171235,0.045805167,2.7251108,-2.7836192,-0.086023837,0.123,2.7110116,-2.4229238,0.043115303,0.1057,2.9544303,20.818897,2,0.14285715,0,28,3,14,6,2,0.14285715,25,0,10.930721,8.5861721,6.4142137,6.6462646,6.4912348,4.6281199,2.6213202,2.6986706,0,0,0.76952797,6,0,-0.78092921,-0.42065254,-0.11419483,2.5434525,-1.1706008,-0.26048616,-0.037,2.5004706,-0.52452618,-0.12921415,-0.054299999,2.7650378,12.071428,4.2448978,1.76,9.0034561,3.0874026,1.2555437,1.985521,5,1,1,0,1.082,-1.7377,5.0984063,0,1,6,1,1,2,0,2.6199999,-2.6199999,1.5275939,-1.5275939,0.21692014,0.18171172,78.688705,0,0,8.6190128,25.899061,0,17.440542,17.402626,37.495354,0,0,13.566921,27.270733,0,0.62816435,0.42289242,0.18039191,0.37183565,0.57710761,0.19144376,142.2057,95.735634,40.837654,84.177261,130.64732,43.339603,0.5,1,2.6199999,-2.6199999,0.26335877,0.21755725,0.48743951,0.18039191,0.18039191,0.51256049,0.81960809,0.33216858,110.348,40.837654,40.837654,116.03496,185.5453,75.197304,3,0,1,0.26335877,0.21755725,1,0.50099999,18.01075,18.471838,47.724434,0,0,32.897186,0,0,37.736813,90.514244,4.9323702,71.586647,3.1243138,18.01075,0,0,37.736813,15.347524,99.549217,66.480003,0.59167278,4.8073549,2.3098426,7.3676176,226.38297,257.58908,40.700764,0,0,5.6825762,124.33335,43.339603,46.383339,198.222,264,27,70,0.074289426,0,0.0076667685,0,0,0,0,0,0,0,0,0.081956193,0,negative
808,O(C(C)(C)C)C,methyl tert-butyl ether,Source Mulliner,17.603516,1,1,0,0,1,0,0,0,18,0,1,6,5,20.429459,1.1349699,0,0,5,0,0,12,0,0,1,0,0,3.1684899,-2.6246712,0.025710603,0.052373402,2.5834453,-2.6000454,0.123,0.123,2.6228101,-2.3828731,0.1057,0.1057,2.8192608,15.034484,0,0,0,17,0,5,5,1,0.2,17,0,5.2071066,4.9082484,4.5,4.5,2.5606601,2.1123724,1.5,1.5,0,0,0.6008724,3,0,-0.81913698,-0.1342894,-0.10762659,2.1229701,-0.82952303,-0.039888632,-0.037,2.1835055,-0.52713406,-0.054299999,-0.054299999,2.3302855,6,1.6326531,5.3333335,6,1.6326531,5.3333335,1.6326531,1,0,1,0,1.418,-0.71481001,2.6668344,0,1,0,1,0,1,0,0.56,-0.56,0.48645461,-0.48645461,0.12501979,0.77578324,63.386131,12.796158,0,0,0,0,0,56.243034,0,0,0,0,0,2.503756,0.98144388,0.43539011,0.01855609,0.01855609,0.56460989,0,132.42532,58.746788,2.503756,2.503756,76.182289,0,0.33333334,0.5,0.56,-0.56,0.5,1,0.79617876,0.01855609,0.01855609,0.20382126,0.98144388,0.18526515,107.42767,2.503756,2.503756,27.501413,132.42532,24.997658,2,0,0,0.5,1,0,1.4313,0,0,10.999887,0,0,35.383869,0,0,0,99.978043,2.6761999,10.999887,0,0,0,0,0,0,135.36191,9.2299995,0.85240519,3.321928,1.5058231,4.7979026,134.92908,146.70335,2.503756,0,0,0,123.88378,0,2.503756,88.150002,28,3,24,0.54619128,1,0.0016579976,0,0,0,0,0,0,0,1,0.5478493,1,positive
809,O1[C@H](COC)[C@@H](O[C@@H]2O[C@H](COC)[C@@H](OC)[C@H](OC)[C@H]2OC)[C@H](OC)[C@@H](OC)[C@@H]1O[C@H]1[C@H](OC)[C@@H](OC)[C@@H](O[C@@H]1COC)OC,methylcellulose,Source Mulliner,99.878822,0,0,2,3,16,0,0,0,99,0,16,45,26,140.66093,1.4208175,0,0,29,0,0,54,0,0,16,0,0,1.9221745,-2.7860918,-0.15677866,0.052451361,2.8486481,-2.9556687,0.022291992,0.123,2.6634974,-2.5821481,0.1057,0.10714289,3.0336654,89.689178,18,0.38297874,0,101,0,47,5,18,0.38297874,101,0,33.095284,28.313547,21.781574,21.781574,21.851389,14.824142,5.2247448,5.2247448,15,0,0.77385688,17,0,-0.81310475,-0.34685543,-0.10754864,3.2612765,-0.9378013,-0.20633431,-0.037,3.1660743,-0.52437848,-0.10483775,-0.054299999,3.4489818,39.43866,19.862305,8.9739857,39.43866,19.862305,8.9739857,17.407616,16,0,0,2,-2.26634,-1.96149,15.769071,0,1,18,0,3,24,3,8.96,-8.96,5.8085175,-5.8085175,0.032485154,0.065478511,274.97424,275.18472,58.859146,33.464725,0,0,0,0,0,0,0,0,0,40.060097,0.9413076,0.058692422,0.058692422,0.058692422,0.9413076,0,642.48285,40.060097,40.060097,40.060097,642.48285,0,0.47058824,0.8888889,8.96,-8.96,0.0625,0.0625,0.33745986,0.058692422,0.058692422,0.66254014,0.9413076,0.60384768,230.33084,40.060097,40.060097,452.21207,642.48285,412.15198,9,1,3,0.0625,0.0625,1,-0.3779,0,0,279.20151,62.778774,0,389.22253,0,0,0,0,15.3945,175.9982,0,0,103.2033,0,0,62.778774,389.22253,147.67999,0.27098909,6.5545888,3.8527343,10.734963,682.54291,851.23621,40.060097,0,0,0,559.92041,44.125496,40.060097,658.73499,7008,84,222,0.44824824,0,0.1080028,0,0.4,0,2,1,3,1,2,4.9562511,0,negative
810,Oc1cc(ccc1O)C[C@H](N)C(OC)=O,methyldopa,Source Chen,30.576309,0,0,1,1,4,0,6,0,28,3,7,15,9,45.280941,1.6171764,0,0,10,0,0,13,0,1,4,0,0,2.3458576,-2.488785,-0.55307937,0.58403218,2.5152752,-2.7347128,-0.55415046,0.57683641,2.4720993,-2.2382493,-0.42137519,0.70808017,2.7587931,16.425692,3,0.2,6,28,1,15,4,4,0.26666668,21,0,11.422285,8.3047819,6.0165076,6.7151785,7.0409126,4.3855543,2.7885108,3.6161563,1,0,0.78187209,9,0,-0.81093097,-0.42106026,0.073613405,2.3252134,-1.3634951,-0.31467474,0.082665794,2.3895659,-0.50059742,-0.23559497,0.16610222,2.5810409,13.066667,5.915,3.8109641,10.32718,4.5893908,2.9124074,3.1596975,5,4,1,0,0.55900002,-0.79553998,5.4472804,0,1,6,1,1,3,0,0,0,1.7712867,-1.7712867,0.15761268,0.20170343,33.528431,33.003662,34.155064,0,20.648346,14.708499,0,35.419662,12.254904,0,0,0,13.566921,24.689957,0.66836995,0.38712138,0.17234734,0.33163002,0.61287862,0.15928268,148.36172,85.931442,38.256878,73.613724,136.04401,35.356846,0.44444445,0.80000001,0,0,0,0,1,0,0,0,1,0,221.97545,0,0,0,221.97545,0,5,0,1,0,0,1,0.14057,83.667641,7.7454643,38.844074,0,3.185575,54.252274,0,52.929554,0,10.486856,5.3467002,34.862103,50.770454,0,17.6544,32.897186,71.797958,7.7454643,35.383869,92.779999,0.56650949,4.9068904,2.9251337,7.4932137,221.97545,270.14264,13.566921,0,0,0,124.71754,17.212255,58.443253,211.217,394,20,70,0.039699394,0,0.011528551,0,0,0,0,0,0,0,0,0.051227946,1,positive
811,O1[C@](NC(=O)[C@@H]2C=C3[C@H](N(C2)C)Cc2c4c3cccc4n(c2)C)(C)C(=O)N2[C@@H](Cc3ccccc3)C(=O)N3[C@@H](CCC3)[C@]12O,methylergotamine,Source Mulliner,94.021339,0,0,2,4,6,0,15,0,81,2,8,44,29,124.58506,1.5380871,0,0,34,0,0,37,0,5,5,0,0,1.017108,-2.7136261,-0.55729294,0.58913684,2.8718143,-2.8707566,-0.4754211,0.60751486,2.7466762,-2.4387946,-0.39734456,0.76073766,3.0955029,53.818661,4,0.078431375,16,88,4,51,4,5,0.098039217,68,0,30.542877,25.194605,20.825544,22.819262,21.08699,15.508517,10.310184,12.717912,6,0,0.74768621,18,0,-0.87333792,-0.39580694,0.057178959,3.1988542,-1.1634965,-0.34795392,0.075102217,3.160635,-0.52945125,-0.21385431,0.16689879,3.4453835,31.278738,11.561043,4.9398265,24.00293,8.8139086,3.748934,4.8081732,10,2,1,1,3.437,-5.4651899,16.255964,0,1,39,0,8,4,3,8.243,-8.2440004,3.7238836,-3.7238836,0.075427569,0.093825206,180.9631,55.45002,6.2919211,8.6190128,36.223236,18.549088,0,89.179367,98.03923,0,0,0,43.204517,7.9044313,0.8055169,0.43776098,0.093877114,0.19448313,0.56223905,0.10060601,438.54266,238.32755,51.108952,105.88127,306.09637,54.77232,0.5,1,8.243,-8.2440004,0.10433095,0.098253272,0.58524781,0.35170051,0.14714594,0.41475219,0.64829952,0.26760623,318.62292,191.47417,80.109772,225.80101,352.94977,145.69124,9,1,8,0.10433095,0.098253272,1,2.3603401,43.395977,27.048386,94.53244,36.879158,13.967521,70.633995,0,183.90569,37.736813,66.223206,16.288651,82.58654,36.657261,22.421547,21.50263,7.9026761,251.47664,52.655506,99.120392,107.35,0.29769894,6.6724253,3.8961775,10.638728,544.42395,796.72461,43.204517,0,0,5.6825762,403.66577,44.448151,62.454014,595.70001,6609,91,264,0.57762712,1,0.95390052,1,0.5,1,4,1,4,1,5,7.0315275,0,negative
812,OC1(CCC2C3C(C4(C(=CC(=O)C=C4)C(C3)C)C)C(O)CC12C)C(=O)COC(=O)C,methylprednisolone acetate,Source Mulliner,68.389374,0,0,2,3,5,0,0,0,62,2,7,30,21,83.611298,1.3485693,0,0,24,0,0,32,0,0,6,0,0,1.6370274,-2.9289398,-0.48841721,0.47298184,2.9781609,-2.9063764,-0.43700519,0.46347806,3.0073671,-2.682265,-0.33097664,0.60611278,3.2187605,39.772625,3,0.090909094,0,65,5,33,5,4,0.12121212,60,0,22.060114,18.181757,15.654336,16.353006,13.93703,10.96204,9.3750629,10.219381,8,8,0.73843336,14,0,-0.800973,-0.38557419,0.018396826,3.3776407,-0.94062907,-0.33155763,-0.00026906992,3.4163539,-0.53713942,-0.21532521,0.14135702,3.6023388,23.168043,7.7969823,3.3917642,19.962866,6.6821575,2.8957183,4.4465003,6,2,1,0,2.737,-4.49019,11.0525,0,1,20,1,4,3,0,4.335,-4.336,2.4521129,-2.4521129,0.10579872,0.15963595,121.11694,30.497244,14.951293,16.917038,20.648346,14.708499,0,59.31506,70.706474,0,0,0,40.700764,18.038837,0.76914543,0.46310329,0.14411071,0.23085459,0.53689671,0.086743869,313.50406,188.76114,58.739597,94.096443,218.83936,35.356846,0.5,1,4.335,-4.336,0.15201846,0.15682657,0.64344215,0.23972702,0.17959508,0.35655782,0.76027298,0.17696275,262.26736,97.712852,73.203041,145.33315,309.88763,72.130104,7,1,4,0.15201846,0.15682657,0.40000001,2.3743999,50.770454,19.120686,89.055183,20.926258,17.643185,3.185575,0,52.929554,75.473625,133.30406,10.91426,82.58654,50.770454,17.643185,9.6542244,0,128.40317,40.046944,133.30406,100.9,0.37824166,6.044394,3.4145508,9.5354166,407.60049,564.0509,40.700764,0,0,0,269.85297,34.129295,67.834602,416.51398,2199,65,174,0.041051116,0,0.22834316,0,0.2,0,0,0,0,0,0,0.46939427,1,positive
813,O=C1C=C2[C@@]([C@@H]3[C@H]([C@@H]4CC[C@](O)(C(=O)COC(=O)CCC(O)=O)[C@]4(C[C@@H]3O)C)C[C@@H]2C)(C=C1)C,methylprednisolone sodium succinate,Source Mulliner,74.846962,0,0,3,5,7,0,0,0,68,4,11,34,22,94.762306,1.3935633,0,0,26,0,0,34,0,0,8,0,0,1.5169598,-2.9289408,-0.51120585,0.50052756,2.9781742,-2.9063897,-0.46775252,0.46346948,3.0073693,-2.6822667,-0.33893558,0.61921567,3.2187698,42.917038,6,0.16216215,0,71,6,37,5,7,0.1891892,65,0,25.051678,19.951431,16.56855,17.34457,15.830877,12.096878,10.08217,10.958528,8,0,0.76219428,17,0,-0.80097389,-0.41702655,0.058219433,3.3899703,-0.94067502,-0.352451,0.0072366381,3.4271338,-0.53714168,-0.22976497,0.15645872,3.6141722,27.046019,9.7075558,4.4988661,23.070848,8.2389994,3.8047335,5.5906091,8,3,1,0,2.2920001,-4.2425098,12.221783,0,1,20,1,4,6,1,5.5549998,-5.5560002,3.0479975,-3.0479975,0.086297818,0.12842707,124.03728,30.497244,14.951293,16.917038,30.972517,29.416998,0,59.31506,70.706474,0,0,0,54.267685,25.806377,0.69256449,0.45984051,0.17525972,0.30743548,0.54015946,0.13217576,316.42438,210.0956,80.074059,140.46358,246.79237,60.389515,0.47058824,0.8888889,5.5549998,-5.5560002,0.11863186,0.12239021,0.58042169,0.26056129,0.20691615,0.41957831,0.73943871,0.21266215,265.18768,119.04731,94.537506,191.70029,337.84067,97.162781,9,1,4,0.11863186,0.12239021,0.47058824,2.2193,50.770454,26.86615,112.9174,46.311485,17.643185,3.185575,0,52.929554,113.21043,99.978043,12.03384,106.44875,50.770454,43.028412,9.6542244,0,166.13998,47.792408,99.978043,138.2,0.34317648,6.2094536,3.7272267,9.8700972,456.88797,622.61029,40.700764,0,0,0,272.06149,48.837795,94.968445,474.54999,3382,70,192,0.058304626,0,0.28821927,0,0.4,0,3,1,1,0,1,2.7465239,1,positive
814,S(=O)(=O)(N)c1cc2S(=O)(=O)CCCc2cc1C,meticrane,Source Mulliner,36.376308,0,0,1,2,4,0,6,0,30,1,5,17,10,55.881721,1.8627241,0,0,10,0,0,13,0,1,4,0,2,2.1891959,-2.602973,-0.47705549,0.39681837,2.6766455,-2.6313603,-0.37979984,0.4339405,2.6574006,-2.3401399,-0.16745868,0.56105822,2.9554448,26.503691,1,0.055555556,6,31,0,18,3,1,0.055555556,25,0,12.844935,10.935854,6.276021,6.8449349,7.7161622,8.3061314,3.5082538,4.2852583,0,0,0.90247571,7,0,-0.88624257,-0.40390822,-0.01857077,2.6102595,-1.3482944,-0.43569267,0.017731482,2.6182151,-0.51315093,-0.14151482,0.10550335,2.8605802,13.432098,4.2806182,2.5599999,13.982661,4.4677014,2.6774042,3.6747267,5,2,1,0,0.25,-2.29829,6.5281048,0,1,11,1,2,2,0,4.184,-4.184,1.8054237,-1.8054237,0.16301553,0.26172435,65.902649,12.947851,20.785675,10.677375,0,8.3692026,0,39.703896,0,6.5127993,9.0437498,32.016521,0,32.016521,0.69575852,0.50128317,0.26907328,0.30424151,0.4987168,0.035168227,165.57399,119.29349,64.033043,72.402252,118.68275,8.3692026,0.42857143,0.75,4.184,-4.184,0.34584129,0.23374762,0.55065584,0.46379793,0.30707601,0.44934413,0.53620207,0.14226812,131.04301,110.37289,73.076797,106.93323,127.60336,33.856434,4,0,2,0.34584129,0.23374762,1,0.36228999,31.291433,96.343376,13.52001,17.233564,6.37115,21.969873,0,35.286369,18.868406,33.326015,6.2926002,96.343376,0,3.1014678,6.37115,31.291433,73.023178,17.233564,46.846024,94.300003,0.54234898,5.1699252,2.633986,7.9134102,237.97624,305.10406,64.033043,0,0,20.13512,123.21326,16.618408,84.168167,275.349,460,29,94,0.092314422,0,0.044370122,0,0,0,0,0,0,0,0,0.13668455,1,positive
815,O1[C@@H](C[C@@H](O)CC1=O)CC[C@@H]1[C@@H]2[C@H](C[C@@H](C[C@@H]2OC(=O)[C@H](CC)C)C)C=C[C@@H]1C,mevastatin,Source Mulliner,71.588135,0,0,2,3,3,0,0,0,67,1,4,29,22,85.357986,1.2739998,0,0,24,0,0,38,0,0,5,0,0,1.6828276,-2.8934176,-0.4975926,0.56131607,2.8637755,-2.8502412,-0.46753296,0.5518502,2.9195919,-2.6456861,-0.39187059,0.65991217,3.1114717,47.289867,6,0.19354838,0,69,3,31,5,7,0.22580644,66,0,21.129028,18.380808,16.3006,16.714813,13.778096,11.543303,9.9972019,10.413052,9,0,0.6952064,13,0,-0.79825813,-0.3722949,0.044699728,3.1841004,-0.87573749,-0.29241386,0.08264409,3.2440906,-0.53845519,-0.21753272,0.14993165,3.4041474,23.658689,10.543388,6.0357141,21.568521,9.5789003,5.4697104,7.1242318,5,1,1,0,4.573,-4.6237402,11.303882,0,1,17,1,3,8,0,3.256,-3.256,2.2497559,-2.2497559,0.11790693,0.17388573,145.19366,44.743031,0,0,10.324173,29.416998,0,43.506565,99.500519,0,0,0,27.133842,12.775052,0.80695283,0.44333181,0.096726827,0.19304715,0.55666816,0.096320324,332.94379,182.91599,39.908894,79.650063,229.67787,39.741173,0.46153846,0.85714287,3.256,-3.256,0.20239557,0.20884521,0.71188456,0.15613103,0.15613103,0.28811544,0.84386897,0.13198441,293.71918,64.418701,64.418701,118.87466,348.17514,54.455959,7,1,3,0.20239557,0.20884521,0.44827586,4.2754002,25.385227,15.490929,89.130157,0,26.464777,0,0,35.286369,132.07884,133.30406,11.08618,69.724205,25.385227,26.464777,19.405949,0,167.3652,15.490929,133.30406,72.830002,0.3796615,5.9541965,3.4917691,9.4474201,412.59384,584.80902,27.133842,0,0,0,298.53705,34.424511,40.700764,406.56299,2246,47,150,0.12653968,0,0.39073393,0,0.3,0,0,0,1,0,0,1.8172736,1,positive
816,s1cccc1[C@@]1(C[C@H]1CN)C(=O)N(CC)CC,milnacipran hydrochloride,Source Mulliner,42.117859,1,0,0,1,2,0,5,0,37,1,3,17,13,56.205498,1.5190675,0,0,13,0,0,20,0,2,1,0,1,2.1203675,-2.6018419,-0.48894721,0.4816432,2.8680737,-2.692348,-0.35500008,0.5943138,2.8519671,-2.3205454,-0.28142208,0.64246136,3.1176333,26.42214,6,0.33333334,5,38,1,18,6,6,0.33333334,32,0,12.466255,11.295385,8.6378279,9.181798,8.2010727,7.1161942,4.3282804,4.8585372,2,0,0.72520274,7,0,-0.85496128,-0.363377,0.0055823876,2.6337919,-1.3633723,-0.28538775,0.11990057,2.6513855,-0.51772898,-0.17416716,0.13690293,2.8953445,13.432098,5.3254437,1.96,12.25817,4.8305874,1.7693042,3.483186,3,2,1,0,1.513,-1.8150001,7.2718616,0,1,8,1,2,5,0,3.1500001,-3.1500001,1.4196407,-1.4196407,0.16443262,0.24093854,94.630829,8.5307722,17.238026,19.760618,12.949531,0,0,59.388992,28.694408,14.230966,0,0,13.566921,6.6511192,0.87967163,0.4445343,0.073348865,0.12032836,0.5554657,0.046979498,242.47461,122.53241,20.21804,33.167572,153.10977,12.949531,0.42857143,0.75,3.1500001,-3.1500001,0.2,0.31428573,0.67355299,0.33233428,0.073348865,0.32644704,0.66766572,0.25309816,185.65961,91.605347,20.21804,89.982574,184.03683,69.764534,4,0,2,0.2,0.31428573,0.58823532,1.8329,32.897186,8.3830976,23.862217,55.318733,5.7691975,0,0,51.102379,18.868406,97.929718,7.1086402,23.862217,3.1243138,4.4107962,1.3584013,32.897186,69.970787,60.577518,97.929718,46.330002,0.54234898,5.1699252,2.7005937,7.9164071,275.64218,348.01578,13.566921,0,0,0,211.07922,12.949531,31.30941,252.382,486,26,88,0.048794784,0,0.022794023,0,0,0,0,0,0,0,0,0.071588807,1,positive
817,OC1=CN(C=CC1=O)CC(N)C(O)=O,mimosine,Source Mulliner,26.15593,0,0,2,3,5,0,0,0,24,4,9,14,6,42.81982,1.7841592,0,0,8,0,0,10,0,2,4,0,0,2.3418896,-2.5335207,-0.61962533,0.6577639,2.5345118,-2.7854705,-0.58975893,0.65919876,2.3813367,-2.2711596,-0.45472243,0.78798819,2.7823868,14.16807,3,0.21428572,0,24,4,14,4,3,0.21428572,20,0,10.715178,7.2519956,4.5165076,5.1378284,6.5029078,3.8790278,1.857607,2.3914115,1,1,0.84114039,8,0,-0.81498843,-0.45276091,0.1158668,2.2699208,-1.3634975,-0.44220859,0.12931129,2.199744,-0.50060278,-0.24029951,0.22061265,2.5192821,12.071428,5.1855955,3.5918367,8.8920784,3.7207341,2.5255711,2.3632185,6,4,1,0,-3.9537301,0.12496,4.7176366,0,1,6,1,1,3,0,4.1110001,-4.112,1.8174845,-1.8174845,0.15286382,0.19567849,38.469013,17.061544,28.842506,0,29.106865,14.708499,0,29.00082,0,0,0,0,27.133842,22.186199,0.5490014,0.37926072,0.23882723,0.45099863,0.62073928,0.21217139,113.37388,78.320862,49.320042,93.135406,128.18843,43.815365,0.5,1,4.1110001,-4.112,0.16030163,0.24075876,0.38641155,0.46035111,0.23882723,0.61358845,0.53964889,0.37476122,79.797569,95.06678,49.320042,126.71172,111.44251,77.391678,4,0,1,0.16030163,0.24075876,1,-0.8039,32.897186,16.557388,51.706402,69.21003,0,5.2434282,0,52.071899,0,0,4.7175999,47.724434,3.1243138,50.770454,9.2253971,32.897186,52.071899,31.872654,0,103.86,0.59167278,4.8073549,2.813458,7.2928128,206.50929,235.60632,13.566921,0,0,0,91.865082,23.167019,72.01017,198.17799,321,18,66,0.017671792,0,0.017011659,0,0,0,0,0,0,0,0,0.034683451,0,negative
818,Brc1cc(F)c(cc1)CN1C(=O)C2(CC(=O)NC2=O)c2c(ccc(F)c2)C1=O,minalrestat,Source Mulliner,50.346722,0,0,2,2,4,0,12,0,39,1,5,28,18,75.366318,1.9324696,0,1,19,0,2,11,0,2,4,0,0,1.6309878,-2.4996977,-0.61879689,0.5975529,2.7214358,-2.6384325,-0.52373642,0.78920794,2.5771549,-2.2510314,-0.42989787,0.8892231,2.9541478,22.193277,2,0.064516127,12,42,4,31,2,2,0.064516127,26,0,20.214813,15.678411,10.378315,11.930357,13.234925,8.9766111,5.5367279,7.3020616,1,1,0.97392583,12,0,-0.78021282,-0.4614698,0.057176705,2.7419651,-1.1752979,-0.35399413,0.22810665,2.7152777,-0.48490304,-0.22384499,0.2506586,3.0006633,21.240376,7.921875,3.5496745,16.046732,5.918242,2.6308162,3.3917298,6,1,1,0,3.187,-5.7842102,9.8989191,0,1,22,1,4,2,0,4.868,-4.869,2.3253622,-2.3253622,0.11248238,0.12722512,15.200059,56.016727,18.041691,8.6190128,25.899061,25.899061,0,63.483059,55.879753,0,0,23.817272,54.404575,0,0.62558353,0.56898147,0.22525424,0.37441647,0.43101853,0.14916225,217.2403,197.58466,78.221848,130.01997,149.67561,51.798122,0.5,1,4.868,-4.869,0.11688578,0.11706716,0.63135999,0.57534134,0.15666801,0.36864004,0.42465863,0.21197203,219.24623,199.7932,54.404575,128.01404,147.46707,73.609459,6,0,4,0.11688578,0.11706716,1,2.4605999,18.01075,24.159449,89.828682,0,33.418941,3.0551045,0,105.85911,18.868406,94.313896,9.5030203,95.448868,33.04454,39.307892,9.5567245,0,143.16708,21.035135,45.954094,83.550003,0.39893496,5.9541965,3.2479165,9.3618498,347.26028,461.23325,54.267685,0,0,5.6825762,225.3206,51.798122,59.95026,449.207,1799,55,158,0.029116454,0,0.22651789,0,0.8,1,0,0,0,0,1,1.0556344,1,positive
819,O1CCN(CC1)CCNc1nnc(cc1C)-c1ccccc1,minaprine,Source Mulliner,49.791447,0,0,1,2,4,0,12,0,44,1,5,22,16,64.620628,1.4686506,0,0,17,0,0,22,0,4,1,0,0,1.3513691,-2.7252836,-0.56493396,0.61248738,2.6424434,-2.8455102,-0.48636466,0.67394614,2.527622,-2.4535956,-0.39558682,0.77706891,2.9035842,29.926554,5,0.20833333,12,46,0,24,4,5,0.20833333,34,0,15.200459,12.956632,10.706742,11.794683,10.8265,7.7648344,4.9880338,6.3770099,0,0,0.69906723,14,0,-0.84631449,-0.37329829,0.071806222,2.5602818,-0.99233735,-0.28433043,0.15515359,2.5883198,-0.51521778,-0.19242451,0.18129742,2.8222651,16.84375,8.7408953,4.9967127,12.908143,6.607193,3.7394872,3.8766634,5,1,1,0,2.661,-2.9723001,8.7657347,0,1,18,1,3,7,0,3.9030001,-3.9030001,1.5922483,-1.5922483,0.083006486,0.23692442,101.89709,79.255997,19.809576,0,0,0,0,33.211121,61.274521,18.842079,0,0,0.13689101,2.503756,0.99166805,0.36591044,0.0083319303,0.0083319303,0.63408959,0,314.29037,115.96837,2.6406472,2.6406472,200.96266,0,0.5,1,3.9030001,-3.9030001,0.1050474,0.22264925,0.58772182,0.30675662,0.067783602,0.41227815,0.69324338,0.34449455,186.26729,97.220688,21.482727,130.66374,219.71034,109.18102,7,0,3,0.1050474,0.22264925,1,2.19612,0,54.461079,10.999887,115.61083,3.185575,0,0,111.80143,0,35.653934,8.7953701,10.999887,36.450329,0,3.185575,26.280993,105.85911,115.61083,33.326015,50.279999,0.46637034,5.5849624,3.5591958,8.5727749,316.93103,426.84021,21.345835,0,0,5.6825762,260.69101,11.190562,27.028412,298.38998,1243,30,110,0.21529007,0,0.35079482,0,0,0,0,0,0,0,0,0.56608492,0,negative
820,OC=1[C@]2(O)[C@@H](C[C@H]3C(C2=O)=C(O)c2c(C3)c(N(C)C)ccc2O)[C@H](N(C)C)C(=O)C=1C(=O)N,minocycline hydrochloride;minocycline,Source Mulliner,67.397408,0,0,3,4,8,0,6,0,60,7,15,33,20,97.583176,1.6263863,0,0,23,0,0,27,0,3,7,0,0,1.7498753,-2.7735937,-0.55145115,0.53364068,2.8307769,-2.8690076,-0.4995077,0.5023151,2.7825699,-2.5365293,-0.34571731,0.71400213,3.0630157,35.69059,3,0.083333336,6,63,5,36,4,3,0.083333336,52,0,24.566031,18.786341,14.300965,15.411331,15.333035,10.504476,6.4383407,7.815515,4,0,0.79043078,12,0,-0.84918219,-0.4295252,0.024548391,3.1105726,-1.3705202,-0.38623658,0.055489037,3.1069536,-0.52340984,-0.20832831,0.17122646,3.3588195,26.074074,9.1414986,3.8049941,20.39813,7.0932708,2.9349134,4.3845296,10,6,1,1,-0.27500001,-2.4556201,11.599611,0,1,21,0,4,3,3,7.053,-7.053,3.4325898,-3.4325898,0.074353732,0.10893287,87.893578,32.859158,10.667059,25.696545,49.755211,12.949531,0,137.07573,0,0,0,0,40.700764,37.721279,0.67580825,0.49503431,0.18014851,0.32419175,0.50496566,0.14404325,294.19208,215.49777,78.422043,141.12679,219.82108,62.704742,0.5,1,7.053,-7.053,0.087338723,0.11881469,0.39601961,0.26602903,0.18014851,0.60398036,0.733971,0.42383188,172.39481,115.80745,78.422043,262.92404,319.51141,184.502,6,0,4,0.087338723,0.11881469,0.27272728,0.02997,86.791954,19.75832,75.568619,50.770454,15.192742,162.07173,0,40.529797,18.868406,8.0001755,11.85716,71.586647,53.894768,62.716358,27.211124,40.897362,73.023178,16.634007,131.58875,164.63,0.3512581,6.1699252,3.3213925,9.8463755,435.31885,578.77679,13.566921,0,0,17.742489,250.85773,29.86657,112.71094,457.483,2672,75,188,0.25121468,0,0.18750918,0,0.1,0,0,0,0,0,0,0.53872389,1,positive
821,s1cc(nc1N)CC(=O)Nc1ccc(cc1)CCNC[C@H](O)c1ccccc1,mirabegron,Source Mulliner,61.867031,0,0,3,5,4,0,17,0,52,4,8,28,20,84.145096,1.618175,0,0,21,0,0,24,0,4,2,0,1,1.2120413,-2.5962307,-0.64442372,0.69768965,2.5310462,-2.7269285,-0.54450524,0.68817472,2.5166144,-2.3227525,-0.49986199,0.85431087,2.7970068,31.454967,9,0.30000001,17,54,1,30,7,10,0.33333334,36,0,19.769375,16.28405,12.17928,13.940947,13.597357,10.003107,6.2783093,8.3240643,1,0,0.74436343,19,0,-0.84367955,-0.38941756,0.082493804,2.5518668,-1.3345221,-0.34537861,0.16445385,2.6192942,-0.51321357,-0.23022234,0.19745232,2.8286102,22.68,12,7.9867673,17.505133,9.167099,6.0567021,5.7311172,6,5,1,0,2.3,-4.12884,11.40533,1,1,17,1,3,9,0,5.974,-5.974,2.4991059,-2.4991059,0.092443705,0.15442151,60.714516,73.692116,25.857038,28.379631,23.273705,0,0,50.820526,100.01529,0,0,0,25.900616,8.0413227,0.8557691,0.46579328,0.085561857,0.1442309,0.53420669,0.058669049,339.47913,184.77776,33.94194,57.215641,211.91701,23.273705,0.47368422,0.89999998,5.974,-5.974,0.095246069,0.15065283,0.6348598,0.46041632,0.085561857,0.36514023,0.53958368,0.27957836,251.84555,182.64473,33.94194,144.84921,214.05002,110.90727,10,0,3,0.095246069,0.15065283,1,2.86764,76.293167,40.055065,23.862217,36.879158,9.1278973,37.736813,0,174.60468,6.4686494,34.535183,11.33886,23.862217,42.170757,18.01075,15.596547,21.268244,245.23866,42.137939,31.277687,100.27,0.38983503,5.9068904,4.0277715,9.2525644,396.69476,532.69006,19.249496,0,0,23.425066,278.31232,26.116156,61.924061,396.51498,2740,35,138,0.014491681,0,0.69446975,1,0.2,0,1,0,1,0,1,2.9089615,1,positive
822,OC(=O)C(Cc1ccccc1)CC(=O)N1CC2C(CCCC2)C1,mitiglinide,Source Mulliner,53.615826,0,0,1,2,3,0,6,0,48,2,5,23,17,66.516289,1.3857559,0,0,19,0,0,25,0,1,3,0,0,1.5029873,-2.7906318,-0.56167281,0.61486048,2.840203,-2.7035263,-0.46115431,0.64361227,2.8987255,-2.5447171,-0.42655629,0.75547868,3.0975478,31.226175,6,0.23999999,6,50,2,25,4,6,0.23999999,42,0,16.233841,13.48658,11.775657,12.656489,11.13103,8.677206,7.1892886,8.2491493,3,3,0.70492828,12,0,-0.85756582,-0.3993203,0.06565319,2.8623044,-0.97036254,-0.33091441,0.11909721,2.8940351,-0.53207821,-0.21689951,0.16978161,3.0926349,17.811199,8.3927336,4.7593293,14.35271,6.6922889,3.7648628,4.1761947,4,1,1,0,2.6659999,-3.0050499,9.0377369,0,1,16,1,3,6,0,3.3440001,-3.3440001,1.8142539,-1.8142539,0.14523087,0.18832371,116.1283,21.326929,0,0,23.273705,14.708499,0,28.312479,78.677147,0,0,0,27.133842,7.7675405,0.77032131,0.44714242,0.10998505,0.22967871,0.55285758,0.11969366,244.44485,141.89101,34.901382,72.883583,175.43742,37.982204,0.5,1,3.3440001,-3.3440001,0.19706938,0.19736843,0.6871751,0.31003979,0.10998505,0.3128249,0.68996024,0.20283985,218.0602,98.384438,34.901382,99.268234,218.944,64.366852,6,0,3,0.19706938,0.19736843,0.60869563,2.96857,0,16.128561,47.724434,62.264381,16.417963,18.868406,0,88.215919,94.342026,0,8.7916803,47.724434,3.1243138,38.617615,3.185575,0,201.42636,49.883404,0,57.610001,0.45137304,5.643856,3.3807287,8.748312,317.32843,447.43985,13.566921,0,0,0,223.32661,27.65803,40.700764,315.41299,1269,32,118,0.046457812,0,0.12934966,0,0.1,0,0,0,0,0,0,0.27580747,0,negative
823,N(/N=C(/N)\N)=C(/C=N/N=C(/N)\N)\C,mitoguazone,Source Mulliner,25.601517,0,0,2,3,4,0,0,0,25,4,8,13,1,37.467213,1.4986886,0,0,5,0,0,12,0,8,0,0,0,3.2794812,-2.2235737,-0.11466081,0.2948575,2.2217307,-2.6453533,-0.2294334,0.2142,2.2184079,-1.9202317,0.086268432,0.47966561,2.5290725,13.118484,3,0.25,0,24,4,12,2,3,0.25,20,0,10.267585,7.1756058,3.0773504,3.4391575,6.0197444,3.2723949,0.78867513,0.98559856,0,0,0.7977407,9,0,-0.83600819,-0.31861523,-0.0012467974,1.9401515,-1.3839948,-0.41531569,0.054200001,1.8885703,-0.46676707,-0.063730001,0.1774082,2.2514815,13,7.4081631,9.9173555,7.9086676,4.2945151,5.5145135,2.612607,8,8,1,1,0.56,-1.01626,4.4800196,0,1,4,1,0,3,1,5.1999998,-5.1999998,2.0228527,-2.0228527,0.10505787,0.18223415,12.796158,27.710854,0,68.952103,31.363148,0,0,18.747677,0,28.263119,9.4210396,0,0,26.604477,0.74105245,0.37093201,0.11884502,0.25894752,0.62906796,0.14010251,165.89095,83.036316,26.604477,57.967625,140.82227,31.363148,0.44444445,0.80000001,5.1999998,-5.1999998,0.10576923,0.16346154,0.15996359,0.28718415,0.28718415,0.84003639,0.71281582,0.55285227,35.809223,64.288635,64.288635,188.04936,159.56995,123.76072,5,1,0,0.10576923,0.16346154,1,-2.1050999,131.58875,6.5549331,17.214357,0,0,66.652031,0,0,0,33.326015,5.3220601,0,66.652031,0,0,131.58875,0,6.5549331,50.540371,153.52,0.5894835,4.5849624,3.049191,7.037127,223.85858,230.91087,37.684158,0,0,70.969955,29.408449,58.362206,108.65411,184.207,314,11,52,0.25704417,0,0.0051106997,0,0,0,0,0,0,0,0,0.26215488,1,positive
824,Oc1c2c(c(\N=C\CNCCO)ccc2NCCNCCO)c(O)c2c1c(O)ccc2O,mitoxantrone hydrochloride;mitoxantrone,Source Mulliner,66.602203,0,0,3,5,9,0,14,0,60,9,18,32,21,98.190224,1.6365038,0,0,22,0,0,28,0,4,6,0,0,1.7285397,-2.5969608,-0.72515899,0.76611185,2.51001,-2.7877445,-0.70260465,0.67970264,2.5677981,-2.3156383,-0.56571168,0.87841451,2.7865679,33.909798,11,0.32352942,16,62,1,34,8,11,0.32352942,45,0,23.087212,17.466993,12.836499,14.258784,15.506437,10.256071,6.2296157,7.9663267,0,0,0.76929736,17,0,-0.84297168,-0.44414607,0.16955636,2.7384698,-1.1540816,-0.33923179,0.12831187,2.9194212,-0.51517487,-0.24073642,0.25634032,3.0512488,26.602076,13.185255,6.3720703,21.184158,10.418149,5.0071082,6.8968663,10,9,1,1,0.42300001,-2.77494,11.827441,1,1,17,0,3,11,3,7.3860002,-7.3860002,3.5214496,-3.5214496,0.061726019,0.11181627,140.89511,108.82469,25.857038,0,61.945034,0,0,49.019615,0,0,0,0,5.8194671,46.879025,0.73899567,0.23157752,0.11997654,0.2610043,0.76842248,0.14102778,324.59647,101.71811,52.69849,114.64352,337.52188,61.945034,0.47058824,0.8888889,7.3860002,-7.3860002,0.060926076,0.12185215,0.42375305,0.23157752,0.11997654,0.57624692,0.76842248,0.4562704,186.12929,101.71811,52.69849,253.11069,337.52188,200.4122,9,0,3,0.060926076,0.12185215,0.375,1.0934,188.33286,18.01075,17.214357,134.05042,0,16.78553,0,80.864594,0,26.487207,12.46659,0,169.09689,36.0215,20.973713,33.816105,70.572739,134.05042,17.214357,169.83,0.35236704,6.0874629,3.6855123,9.7179117,439.23999,577.78436,5.6825762,0,0,5.6825762,264.9158,20.299505,104.13183,444.48798,2996,55,160,0.62385499,1,0.16216402,0,0.2,0,0,0,0,0,1,0.98601902,1,positive
825,O=C1N(NC(=O)C1CCCC)c1ccccc1,mofebutazone,Source Mulliner,37.352688,1,0,0,1,2,0,6,0,33,1,3,17,11,50.359291,1.5260391,0,0,13,0,0,16,0,2,2,0,0,1.9207423,-2.6089952,-0.59583843,0.6266678,2.6712339,-2.5375719,-0.53684491,0.71232957,2.7198105,-2.3750346,-0.41765735,0.77025902,2.914572,20.727312,4,0.22222222,6,34,2,18,6,4,0.22222222,26,0,12.250712,9.8491325,8.0854216,8.9662552,8.2363825,5.9324574,4.6033888,5.5985184,1,1,0.72201771,10,0,-0.84675562,-0.39571387,0.067524672,2.5057681,-1.2063433,-0.32601538,0.14198174,2.5312622,-0.53015095,-0.21867697,0.17252776,2.7590346,13.432098,6.25,3.0625,9.6168928,4.3722186,2.1029308,2.4733622,4,1,1,0,2.2249999,-3.5436599,6.6241794,0,1,11,1,2,4,0,2.497,-2.497,1.4798,-1.4798,0.17468569,0.18289647,42.653858,28.026482,0,8.6190128,0,25.899061,0,33.211121,72.915016,0,0,0,31.009195,0,0.76516575,0.56589448,0.1279607,0.23483422,0.43410552,0.10687353,185.42549,137.13533,31.009195,56.908257,105.19842,25.899061,0.5,1,2.497,-2.497,0.22787344,0.22827393,0.72959906,0.38081247,0.1279607,0.27040094,0.61918753,0.14244023,176.80647,92.283714,31.009195,65.527267,150.05003,34.518074,5,0,2,0.22787344,0.22827393,1,1.8708,20.89002,10.517568,47.724434,0,4.4107962,0,0,88.215919,56.605217,36.082764,6.5085702,47.724434,0,25.300816,0,2.7567475,144.82114,10.517568,33.326015,49.41,0.54234898,5.1699252,2.9888959,7.8704925,242.33376,321.71371,27.133842,0,0,9.4210396,164.7845,25.899061,36.554882,232.28299,527,24,84,0.2819407,0,0.10579123,0,0,0,0,0,0,0,0,0.38773194,1,positive
826,OC(=O)/C(=C/C(O)=O)/CC,monoethylfumarate,Source Mulliner,19.102345,0,0,2,2,4,0,0,0,18,4,8,10,4,27.548876,1.530493,0,0,6,0,0,8,0,0,4,0,0,3.6704559,-2.3998096,-0.5343684,0.50532722,2.405304,-2.3128035,-0.50292993,0.46829569,2.5149894,-2.159339,-0.33278468,0.63206202,2.6555068,10.661656,3,0.33333334,0,17,3,9,3,3,0.33333334,14,0,8.1462641,5.4953809,3.784457,4.1462646,4.5745859,2.7434723,1.8880104,2.2651849,0,0,0.82844597,5,0,-0.75956398,-0.48370409,0.11583215,2.0200732,-0.87643278,-0.40368405,0.069549926,2.0541255,-0.51221257,-0.24091531,0.22269413,2.2568271,10,4.7603307,4.48,7.4767003,3.4295368,3.1301475,2.564162,4,2,1,0,0.463,-0.62020999,3.4327824,0,1,1,1,0,3,0,2.7,-2.7,1.2612519,-1.2612519,0.22785853,0.25999641,35.790375,4.2653861,0,0,20.648346,29.416998,0,8.701313,18.747677,0,0,0,27.133842,15.535081,0.42127538,0.43758327,0.26628298,0.57872462,0.56241673,0.31244165,67.504753,70.117912,42.668922,92.734268,90.121101,50.065342,0.40000001,0.66666669,2.7,-2.7,0.26148149,0.24074075,0.42127538,0.35654467,0.26628298,0.57872462,0.64345533,0.31244165,67.504753,57.132366,42.668922,92.734268,103.10665,50.065342,3,0,0,0.26148149,0.24074075,0,0.49200001,0,15.490929,47.724434,50.770454,0,3.185575,0,17.643185,18.868406,33.326015,3.3645599,47.724434,0,50.770454,3.185575,0,36.511589,15.490929,33.326015,74.599998,0.68007702,4.1699252,2.2953763,6.3256397,160.23901,173.97151,0,0,0,0,63.233978,29.416998,54.267685,144.12599,127,10,40,0.29603431,0,0.0034861311,0,0,0,0,0,0,0,0,0.29952043,1,positive
827,Clc1nc(nc(OC)c1NC=1NCCN=1)C,moxonidine,Source Mulliner,32.323517,1,1,0,0,3,0,6,0,28,2,5,16,6,51.447422,1.8374079,0,0,9,1,0,12,0,5,1,0,0,1.9412476,-2.3924232,-0.36693561,0.36871025,2.4778178,-2.6166394,-0.29355332,0.43757787,2.3844502,-2.1279593,-0.11684354,0.54079479,2.7651634,20.734484,2,0.11764706,6,29,1,17,2,3,0.17647059,22,0,11.543606,9.7979965,5.9142137,6.3009648,7.7027087,5.2171345,1.5,1.7440169,0,0,0.84030539,8,0,-0.84436125,-0.41222042,0.039187998,2.2677014,-1.1700944,-0.42557523,0.15207312,2.3098931,-0.50484407,-0.13855599,0.18270259,2.5550468,12.456747,5.5576558,3.0297265,10.079264,4.4282856,2.3862703,2.7896161,6,2,1,0,0.597,-1.97414,6.0283689,0,1,11,1,2,3,0,3.845,-3.845,1.7443836,-1.7443836,0.11338957,0.20296745,50.986141,43.050026,17.890114,54.87989,0,0,0,18.747677,29.581947,0,0,11.365152,5.6825762,2.7775381,0.91562319,0.29006886,0.084376819,0.084376819,0.70993114,0,215.13579,68.154892,19.825266,19.825266,166.80617,0,0.5,1,3.845,-3.845,0.14304291,0.2130039,0.41574138,0.2102783,0.084376819,0.58425862,0.78972167,0.4998818,97.683037,49.407215,19.825266,137.27803,185.55385,117.45276,4,0,2,0.14304291,0.2130039,1,0.81812,29.010639,53.480904,0,36.879158,2.3279202,52.169399,3.0717793,0,0,80.046005,6.2258401,0,61.356476,18.01075,10.2143,20.767498,0,38.778248,107.85853,71.43,0.56510133,5.0874629,2.799556,7.7123823,234.96106,287.61209,17.047728,0,0,11.365152,141.94739,51.336182,28.41288,241.68199,432,21,80,0.52593327,1,0.11000038,0,0,0,0,0,0,0,1,0.63593364,1,positive
828,OC(C(NC(=O)C)C=O)C(O)C(O)CO,n-acetyl-d-glucosamine,Source Mulliner,29.993895,0,0,2,4,6,0,0,0,30,5,11,15,6,49.093582,1.6364528,0,0,8,0,0,15,0,1,6,0,0,4.3011255,-2.6338584,-0.58354032,0.64898139,2.6992204,-2.8677573,-0.67415899,0.50049281,2.4701085,-2.4232101,-0.44380128,0.73105526,2.897568,18.974106,6,0.42857143,0,29,2,14,8,7,0.5,27,0,12.008072,8.1992092,5.0938582,5.3009648,6.9339581,4.3109074,2.2415817,2.3938468,4,4,0.84410578,8,0,-0.81658506,-0.42940477,0.1310785,2.4540687,-1.1631452,-0.50907892,-0.0035755301,2.2782481,-0.52590585,-0.25349936,0.20227113,2.6529725,15,7.3024693,5.04,12.707746,6.1075602,4.1711841,5.1742215,7,5,1,0,-2.994,1.00714,5.0092096,0,1,0,1,0,6,0,4.5900002,-4.5900002,2.4691141,-2.4691141,0.088478453,0.15891373,31.543835,40.54361,40.631016,8.6190128,54.246223,0,0,0,0,0,0,0,27.133842,31.207052,0.5187034,0.24940044,0.24940044,0.48129663,0.75059956,0.23189619,121.33747,58.340893,58.340893,112.58711,175.58369,54.246223,0.5,1,4.5900002,-4.5900002,0.12396514,0.15904139,0.26248431,0.24940044,0.24940044,0.73751569,0.75059956,0.48811525,61.401539,58.340893,58.340893,172.52306,175.58369,114.18216,4,1,0,0.12396514,0.15904139,1,-3.2349999,119.55166,5.2587838,91.257568,20.926258,0,0,0,0,0,33.326015,4.87749,47.724434,101.54091,18.01075,23.387917,0,0,26.185041,53.471233,127.09,0.54200274,4.8073549,2.8071992,7.528039,233.92459,262.06311,27.133842,0,0,5.6825762,83.54203,35.008007,87.084099,221.209,384,20,64,0.42346919,0,0.010501903,0,0,0,1,0,0,0,0,1.433971,0,negative
829,P(OCC1OC(N2C=C(CC=C2)C(=O)N)C(O)C1O)(OP(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(O)=O)(O)=O,nadh,Source Mulliner,82.485001,0,0,3,5,16,0,9,0,73,10,26,44,14,143.78262,1.969625,0,0,21,0,0,29,0,7,14,2,0,1.0915767,-2.5416155,-0.65490651,0.74972612,2.7824373,-2.7291918,-0.71699876,0.54087543,2.7153766,-2.3364396,-0.49465668,0.84528714,2.9816484,65.717003,11,0.22916667,10,77,3,48,10,11,0.22916667,64,0,31.973963,24.150192,12.126874,13.162408,20.671141,15.73109,4.9503069,5.6329932,10,10,0.93759328,22,0,-0.81864876,-0.41300192,0.18115029,2.8388574,-1.3704982,-0.48078561,0.054200001,2.8014081,-0.52647197,-0.24209468,0.23993358,3.0605094,35.310764,14.233815,8.0137396,31.605696,12.706334,7.1405177,9.1271029,21,10,0,3,-6.0099401,-1.4120899,14.673033,1,1,26,0,5,13,6,13.532,-13.529,5.9456639,-5.9456639,0.073246837,0.065003037,27.800856,76.821831,124.95828,58.472874,54.246223,0,37.426136,42.193146,19.083092,31.458273,0,17.047728,49.409496,42.728794,0.65467292,0.34715322,0.18771878,0.34532711,0.65284681,0.15760832,380.78836,201.92053,109.18602,200.85838,379.7262,91.672356,0.5,1,13.532,-13.529,0.11188295,0.066523761,0.25646186,0.33599046,0.27461237,0.74353814,0.66400951,0.4689258,149.1702,195.42775,159.72739,432.47653,386.21896,272.74915,11,0,5,0.11188295,0.066523761,1,-4.7312999,254.81674,60.638779,107.40034,41.852516,0,3.185575,0,89.502403,24.908228,35.717602,14.05846,107.41615,199.53484,0,54.077114,39.084553,137.40855,47.111301,33.389683,317.62,0.284639,6.5849624,4.2634182,10.597084,581.64673,709.73846,44.954105,0,0,35.484978,175.99216,155.06508,197.62331,665.44598,8150,74,242,0.1663719,0,0.63085401,1,0.1,0,0,0,2,1,2,2.8972259,0,negative
830,O=C1CC[C@@H]2[C@@H]3[C@H]([C@@H]4CC[C@H](OC(=O)CCCCCCCCC)[C@]4(CC3)C)CCC2=C1,nandrolone decanoate,Source Mulliner_Chen,81.024895,0,0,2,3,2,0,0,0,75,0,2,31,26,87.585587,1.1678078,0,0,28,0,0,44,0,0,3,0,0,1.2489032,-2.9294903,-0.48780096,0.41938379,2.9496598,-2.8501794,-0.41000226,0.42985576,3.0248928,-2.6745827,-0.32358077,0.59443903,3.2013078,51.933109,9,0.2647059,0,78,3,34,10,10,0.29411766,75,0,21.846724,20.002556,18.777811,19.139618,15.025023,13.454012,12.605937,13.053826,6,0,0.66003478,20,0,-0.80272818,-0.39229667,0.0068290983,3.2891932,-0.85167569,-0.28157812,0.026670389,3.3735013,-0.53793204,-0.21191959,0.12736532,3.513098,24.134949,10.950521,5.3994489,22.139332,10.0151,4.9274402,7.1525035,3,0,1,1,6.9039998,-8.3752298,12.649731,0,1,20,1,4,9,1,0,0,1.8341209,-1.8341209,0.14308284,0.16973931,196.54884,13.4357,0,8.458519,0,14.708499,0,81.86541,91.911774,0,0,0,27.133842,2.503756,0.89842069,0.46594244,0.067887962,0.10157929,0.53405756,0.033691328,392.22025,203.41478,29.637598,44.346096,233.15157,14.708499,0.5,1,0,0,0,0,1,0,0,0,1,0,436.56635,0,0,0,436.56635,0,10,1,4,0,0,1,7.1806998,0,13.433075,65.19297,0,17.643185,3.185575,0,17.643185,301.8945,66.652031,12.4583,58.724319,0,17.643185,9.6542244,0,319.53766,13.433075,66.652031,43.369999,0.36875206,6.0874629,3.9529152,9.5569382,436.56635,649.44604,27.133842,0,0,0,347.06253,25.670774,27.133842,428.65698,3140,52,164,0.22888599,0,0.66446483,1,0.8999999761581421,1,0,0,0,0,2,1.7933508,1,positive
831,O1[C@@H](C\C=C/C=C\C=C\C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@@](O)(C[C@H](O)[C@H]2C(O)=O)C[C@@H](O)C[C@H]2O[C@@H]2\C=C/C1=O)C,natamycin,Source Mulliner,100.94527,0,0,3,5,13,0,0,0,94,8,21,47,29,140.49495,1.4946271,0,0,33,0,0,47,0,1,13,0,0,1.469545,-2.7777286,-0.54506147,0.61087728,2.8393874,-2.9567842,-0.5552876,0.60519272,2.7598233,-2.5677989,-0.40074861,0.69408071,3.040858,62.216728,3,0.059999999,0,97,7,50,4,3,0.059999999,90,0,34.302391,26.432961,20.31459,21.766855,22.257547,15.887268,11.371811,13.110957,14,0,0.77733016,19,0,-0.82156169,-0.40060842,0.093275301,3.1381865,-1.3638108,-0.37225741,0.11589554,3.1000347,-0.53071463,-0.2256435,0.18883052,3.3434079,39.7808,18.478476,11.5,35.084373,16.250864,10.093399,12.130879,14,8,0,3,1.475,-3.40482,16.617352,1,1,36,0,3,20,4,10.435,-10.435,5.4415274,-5.4415274,0.052672699,0.071950421,119.57172,136.22388,27.047884,12.263453,61.945034,29.416998,0,58.451572,98.03923,0,0,0,27.133842,65.775139,0.71020591,0.39221898,0.14611346,0.28979412,0.60778105,0.14368065,451.59775,249.39978,92.908981,184.27101,386.46896,91.362038,0.36842105,0.58333331,10.435,-10.435,0.067656927,0.094873026,0.55860752,0.34655413,0.18465884,0.44139248,0.65344584,0.25673366,355.20105,220.36295,117.41879,280.66769,415.5058,163.2489,12,1,4,0.067656927,0.094873026,0.4893617,0.1197,159.82332,15.490929,179.91884,25.385227,4.4107962,0,0,176.43184,94.342026,66.652031,16.515921,102.72387,126.92613,29.796022,77.194962,32.897186,270.77386,15.490929,66.652031,230.99001,0.26595098,6.643856,3.9530325,10.870128,635.86877,856.4353,23.581945,0,0,0,389.43759,47.737797,136.29288,665.73297,8388,75,242,0.15451615,0,0.85108805,1,0.1,0,2,1,1,0,2,3.1056042,0,negative
832,O=C(NNCCC(=O)NCc1ccccc1)c1ccncc1,nialamide,Source Mulliner_Chen,46.166275,0,0,1,2,4,0,12,0,40,3,7,22,14,63.818474,1.5954618,0,0,16,0,0,18,0,4,2,0,0,1.4664145,-2.5191798,-0.62186986,0.69756138,2.4961195,-2.7506878,-0.53807992,0.75328451,2.4419222,-2.2491667,-0.49986199,0.85431087,2.7536864,23.573727,7,0.30434781,12,41,2,23,5,9,0.39130434,27,0,15.62311,12.081182,9.3174725,10.794683,10.75402,6.9935603,4.6118073,6.2828231,0,0,0.73245895,15,0,-0.8653878,-0.3896147,0.096798331,2.3780763,-1.2845846,-0.3792752,0.16445385,2.3926845,-0.50764668,-0.21605732,0.19305076,2.6433895,18.340265,10.714286,7.421875,12.535757,7.1780109,4.9002514,4.0900817,6,3,1,0,0.87300003,-1.79255,8.558054,0,1,12,1,2,7,0,0,0,2.0634811,-2.0634811,0.12895285,0.17055239,87.847878,46.919247,8.6190128,17.238026,12.949531,12.949531,0,26.718348,61.274521,0,0,3.8753545,36.691772,0.13689101,0.78870928,0.40827626,0.12912887,0.2112907,0.59172374,0.082161836,248.61703,128.69688,40.704018,66.603081,186.52322,25.899061,0.46666667,0.875,0,0,0,0,1,0,0,0,1,0,315.22012,0,0,0,315.22012,0,8,1,2,0,0,1,1.2889,53.787209,27.303097,23.862217,18.439579,30.233366,0,0,157.931,18.868406,18.439579,8.2816601,47.724434,16.78553,53.787209,6.37115,0,195.23898,28.957146,0,83.120003,0.4530769,5.523562,3.7081673,8.562397,315.22012,407.32111,32.816418,0,0,15.103616,212.08305,25.899061,57.341072,298.34601,1383,26,102,0.31653678,0,0.52207333,1,0,0,0,0,0,0,1,0.83861011,1,positive
833,O(C(=O)C=1C(\C(=C(/OC)\O)\C(=NC=1C)C)c1cc([N+](=O)[O-])ccc1)CCN(Cc1ccccc1)C,nicardipine hydrochloride;nicardipine,Source Mulliner,73.209,0,0,3,4,5,0,12,0,64,1,6,35,24,100.64246,1.5725384,0,0,26,0,0,29,0,3,6,0,0,1.6713057,-2.6081467,-0.51878428,0.58185893,2.5433481,-2.6709876,-0.43469352,0.67972994,2.5834534,-2.3321342,-0.39104113,0.71581978,2.8136086,41.049004,9,0.24324325,12,66,5,37,5,10,0.27027026,49,0,25.534805,20.224918,16.394823,18.258783,16.722452,11.10017,7.4516296,9.8457718,1,1,0.74643213,16,0,-0.85054159,-0.39091694,0.058853995,2.7971966,-0.9366256,-0.26398081,0.13839549,2.8582928,-0.51682323,-0.18016323,0.1767,3.0581834,29.554419,14.235294,7.9926538,22.420115,10.705435,5.9729695,6.8576312,9,1,1,0,4.1939998,-5.5956101,13.165998,1,1,19,0,3,9,3,6.2399998,-6.2410002,2.8392203,-2.8392203,0.10300907,0.11981457,151.21516,80.903275,0,14.708499,10.324173,21.408051,0,65.151123,85.784325,0,0,0,53.180546,12.775052,0.80283022,0.4377656,0.13312256,0.19716981,0.5622344,0.064047247,397.76239,216.89105,65.955597,97.68782,278.55914,31.732224,0.5,1,6.2399998,-6.2410002,0.14535256,0.12978689,0.61391044,0.3735671,0.13312256,0.38608953,0.6264329,0.252967,304.16205,185.08389,65.955597,191.28815,310.3663,125.33254,8,1,3,0.14535256,0.12978689,1,4.7845001,0,20.712141,45.861992,115.68607,6.37115,101.49577,4.4107962,158.78867,0,87.848358,13.22502,52.947609,19.909843,76.320236,27.211124,2.7567475,177.22824,49.86805,134.93309,117.18,0.32906306,6.2094536,3.7802579,9.9781265,495.4502,642.43347,21.753254,0,0,0,361.77856,72.551353,35.320175,479.53299,3884,57,176,0.068013519,0,0.85848832,1,0.9,1,3,1,4,1,4,6.8265018,1,positive
834,Brc1cc(cnc1)C(OCC1CC2(OC)C(N(C1)C)Cc1c3c2cccc3n(c1)C)=O,nicergoline,Source Mulliner,68.332619,0,0,3,4,4,0,15,0,57,0,4,31,24,90.714424,1.5914811,0,1,24,0,0,26,0,3,3,0,0,1.2931176,-2.8368869,-0.56070566,0.57632482,2.8159282,-2.8705709,-0.32543978,0.6764878,2.8293624,-2.5829287,-0.26640931,0.7454747,3.0649335,39.783382,4,0.11428571,16,61,1,35,3,5,0.14285715,44,0,21.750347,19.554926,15.02458,16.474327,14.924689,11.324501,6.5661678,8.1632166,3,3,0.81816047,14,0,-0.87342119,-0.3789939,-0.0052227089,3.0685914,-0.95522511,-0.2698034,0.098238356,3.1282828,-0.52429843,-0.14578553,0.15074392,3.3274028,22.775511,8.9818439,3.9669421,19.457504,7.6311088,3.3567877,4.7897525,6,0,1,0,4.3779998,-4.2020102,12.34001,0,1,25,0,5,4,3,4.48,-4.48,2.1405926,-2.1405926,0.1379627,0.17302015,185.68808,68.344467,0,0,0,14.708499,0,113.19305,24.509808,0,0,0,19.249496,5.0075121,0.90952998,0.3760379,0.056319848,0.090469994,0.6239621,0.034150146,391.73541,161.95987,24.25701,38.965508,268.74106,14.708499,0.5,1,4.48,-4.48,0.14151786,0.18080357,0.63205087,0.33611265,0.095200457,0.36794916,0.66388738,0.27274871,272.22488,144.76402,41.002926,158.47604,285.93689,117.47311,7,0,5,0.14151786,0.18080357,0.38709676,4.5815701,0,29.554399,25.981745,39.365837,37.829739,90.204567,0,126.93291,18.868406,78.85128,12.24525,45.861992,21.808937,7.4659004,13.538693,4.7171016,159.95262,47.111301,147.13234,56.59,0.37643659,6.129283,3.575803,9.6141195,430.70093,592.05255,21.753254,0,0,0,371.88367,17.212255,21.753254,484.39398,2625,60,176,0.047269888,0,0.89187962,1,0.7,1,1,0,2,1,3,4.6391497,0,negative
835,Clc1cc(-c2cc(Cl)cc([N+](=O)[O-])c2O)c(O)c([N+](=O)[O-])c1,niclofolan,Source Mulliner,36.49276,0,0,2,2,2,0,12,0,28,2,4,22,16,56.566837,2.0202441,0,0,12,2,0,6,0,2,6,0,0,2.2077174,-2.2076609,-0.68155193,0.68637222,2.3209867,-2.0453899,-0.40806589,0.98815954,2.5266752,-1.9295199,-0.32663006,1.0346622,2.5927074,9.9112415,3,0.13043478,12,29,2,23,1,3,0.13043478,15,0,16.601931,11.999036,6.309401,7.4472294,10.218122,6.3180184,3.559401,4.932653,0,0,1.0131819,9,0,-0.73542631,-0.42416143,0.14463016,2.3930006,-0.80994892,-0.19077352,0.39112785,2.5865788,-0.4915992,-0.15740582,0.45725206,2.6652112,18.340265,7.2664361,3.9256198,15.121975,5.9327521,3.1823306,4.0779514,8,2,1,0,4.4439998,-6.1364002,7.4777131,1,1,12,1,2,3,0,4.098,-4.098,1.9726526,-1.9726526,0.15331592,0.17936343,37.966381,25.117613,0,16.917038,20.648346,0,13.399102,24.509808,59.163895,0,0,0,67.862099,15.535081,0.58222502,0.59430587,0.29666111,0.41777495,0.40569416,0.12111385,163.67473,167.07088,83.397179,117.44463,114.04848,34.047447,0.44444445,0.80000001,4.098,-4.098,0.22132748,0.12981942,0.60123134,0.68149233,0.29666111,0.39876866,0.31850767,0.10210757,169.01776,191.58069,83.397179,112.10159,89.538673,28.704412,5,1,2,0.22132748,0.12981942,0,3.888,50.770454,14.171232,0,101.87002,0,0,7.0012131,76.943886,0,94.297638,7.8536401,14.171232,50.770454,101.87002,17.48807,11.884645,70.572739,0,78.297287,132.10001,0.4530769,5.523562,2.9995728,8.6660013,281.11935,340.60419,0,0,0,0,174.22665,67.862099,27.133842,345.09399,967,38,114,0.25906935,0,0.011993879,0,0.5,1,0,0,1,0,1,1.7710632,1,positive
836,Clc1ccc(OC(C(OCc2cccnc2)=O)(C)C)cc1,nicofibrate,Source Mulliner,44.514687,0,0,2,3,3,0,12,0,37,0,3,21,16,59.994888,1.6214834,0,0,16,1,0,16,0,1,3,0,0,1.7242044,-2.5170577,-0.57917082,0.65599555,2.5853724,-2.6042802,-0.49014753,0.74573314,2.5401213,-2.2995176,-0.45051789,0.79438174,2.7957859,24.021313,5,0.22727273,12,38,1,22,4,6,0.27272728,25,0,15.294683,12.631761,9.8259087,11.173362,9.9711637,6.8574538,4.6689377,6.1464133,0,0,0.77335078,13,0,-0.76383442,-0.37800694,0.018935306,2.438539,-0.93294477,-0.26386139,0.15142559,2.5126762,-0.51380533,-0.20008124,0.19305076,2.6866286,17.355371,8.0222225,5.6055365,13.912183,6.3545446,4.3997545,4.2097898,4,0,1,0,3.3987401,-3.7419,8.3487082,0,1,12,1,2,5,0,3.2030001,-3.204,1.540048,-1.540048,0.19133066,0.21349944,63.603893,66.063675,0,0,0,14.708499,0,100.97842,41.836849,0,0,0,19.249496,5.0075121,0.87488931,0.53643656,0.077884533,0.12511067,0.46356344,0.047226127,272.48282,167.07228,24.25701,38.965508,144.37607,14.708499,0.46153846,0.85714287,3.2030001,-3.204,0.20574461,0.19350812,0.82688367,0.41604626,0.077884533,0.17311636,0.58395374,0.095231824,257.53152,129.57692,24.25701,53.916801,181.87141,29.659792,7,0,2,0.20574461,0.19350812,1,3.9022,10.999887,24.530994,34.862103,0,3.185575,0,3.5006065,140.28783,0,131.97037,8.0396996,34.862103,27.785418,0,11.929609,0,161.21408,7.7454643,105.80067,48.419998,0.46827638,5.4594316,3.4235866,8.4599504,311.44833,395.37167,21.753254,0,0,0,261.09412,17.212255,21.753254,305.76099,1050,28,104,0.17667934,0,0.11554731,0,0,0,0,0,0,0,0,0.29222664,1,positive
837,O(C(=O)C=1C(\C(=C(/OC)\O)\C(=NC=1C)C)c1ccccc1[N+](=O)[O-])C,nifedipine,Source Mulliner,48.934273,0,0,3,4,4,0,6,0,43,1,5,25,15,71.274094,1.657537,0,0,17,0,0,18,0,2,6,0,0,2.4447894,-2.4559784,-0.5196721,0.47271523,2.5284607,-2.4213099,-0.42633006,0.51962119,2.588521,-2.1864598,-0.23690827,0.68355989,2.7979226,27.043726,4,0.15384616,6,44,5,26,2,5,0.1923077,33,0,18.723249,14.269633,10.886751,12.02458,11.827805,7.3818202,4.6933756,6.1378636,1,1,0.79386538,8,0,-0.76985073,-0.41850442,-0.023842668,2.6865242,-0.84482998,-0.28308925,0.08741089,2.7547894,-0.49169308,-0.16898562,0.16642764,2.9460831,21.301775,9.2739229,4.4659748,15.942019,6.8503089,3.2665734,4.3683105,8,1,1,0,2.49,-3.9298201,8.9360209,1,1,13,1,2,4,0,4.5359998,-4.5370002,2.2262857,-2.2262857,0.13123892,0.15280157,109.9241,48.890434,0,14.708499,10.324173,21.408051,0,37.495354,36.764713,0,0,0,53.180546,12.775052,0.71723288,0.4058682,0.19091505,0.28276712,0.59413177,0.091852084,247.7831,140.21567,65.955597,97.68782,205.25526,31.732224,0.5,1,4.5359998,-4.5370002,0.19995591,0.13687459,0.56085688,0.35198572,0.19091505,0.43914309,0.64801431,0.24822804,193.75975,121.60083,65.955597,151.71117,223.87009,85.755569,4,1,2,0.19995591,0.13687459,1,3.0158999,0,17.587828,45.861992,76.320236,3.185575,103.98244,4.4107962,70.572739,0,69.408775,9.0326204,52.947609,16.78553,76.320236,24.025549,2.7567475,70.572739,10.502212,137.41977,113.94,0.41335541,5.7004399,2.865324,9.0749369,345.47092,436.26917,21.753254,0,0,0,219.62903,72.551353,35.320175,346.33899,1280,45,126,0.079099126,0,0.23963514,0,0.1,0,0,0,0,0,0,0.41873425,1,positive
838,O(C(=O)C=1C(\C(=C(\OC(C)C)/O)\C(=NC=1C#N)C)c1cc([N+](=O)[O-])ccc1)C,nilvadipine,Source Mulliner,54.221066,0,0,3,4,5,0,6,0,47,1,6,28,16,79.379768,1.6889312,0,0,19,0,0,19,0,3,6,0,0,2.4046311,-2.5154316,-0.46575454,0.4301931,2.5245936,-2.4928012,-0.36390743,0.50539881,2.5726178,-2.2799995,-0.21526401,0.65283912,2.7916195,28.796932,5,0.1724138,6,48,5,29,4,7,0.24137931,36,1,21.007708,15.794197,11.964102,13.309036,13.204815,8.3315983,5.592093,7.1066256,1,1,0.79274517,10,0,-0.77944547,-0.41847223,0.018757762,2.6939249,-0.84477133,-0.30388558,0.10000879,2.7552574,-0.52278948,-0.17314056,0.17713514,2.9534442,24.271107,10.857822,5.7956104,17.7206,7.82793,4.1408892,4.9541292,9,1,1,0,2.694,-4.9542499,9.9894753,1,1,13,1,2,6,1,5.0929999,-5.0939999,2.422178,-2.422178,0.12104689,0.14043868,101.06942,45.264591,20.299505,21.408051,10.324173,21.408051,0,58.451572,24.509808,0,17.742489,5.6825762,47.497971,12.775052,0.74720651,0.4312762,0.17067786,0.25279352,0.5687238,0.082115665,288.74542,166.65947,65.955597,97.68782,219.77379,31.732224,0.5,1,5.0929999,-5.0939999,0.17808758,0.12190813,0.54362106,0.36058834,0.21659131,0.45637891,0.63941169,0.23978759,210.07327,139.34332,83.69809,176.35999,247.08994,92.661903,5,1,2,0.17808758,0.12190813,1,3.2981839,0,17.587828,52.330643,123.98134,3.185575,68.598579,4.4107962,70.572739,0,102.73479,9.9477196,52.947609,47.844887,76.320236,47.095943,2.7567475,70.572739,10.502212,135.36191,137.73,0.38060221,5.8579812,3.1353889,9.3914061,386.43326,486.12845,39.495743,0,0,0,221.83757,92.850861,53.062664,385.37598,1814,48,140,0.15198727,0,0.5,1,0.4,0,1,0,1,0,1,3.0519872,1,positive
839,O(C(=O)C=1C(\C(=C(\OCCOC)/O)\C(=NC=1C)C)c1cc([N+](=O)[O-])ccc1)C(C)C,nimodipine,Source Mulliner,62.110619,0,0,3,4,5,0,6,0,56,1,6,30,19,89.110291,1.5912552,0,0,21,0,0,26,0,2,7,0,0,2.3363883,-2.5161273,-0.40071818,0.32527763,2.5393307,-2.5342281,-0.29200107,0.39492404,2.5888588,-2.2783058,-0.12746248,0.54674733,2.8081305,37.705383,8,0.25806451,6,57,5,31,5,9,0.29032257,46,0,22.421921,17.669445,13.878315,15.016144,14.16681,9.4353418,6.342093,7.7757277,1,1,0.76828808,12,0,-0.81089467,-0.39622977,-0.076665238,2.7728488,-0.88331974,-0.24245843,0.0031426004,2.8356953,-0.52219486,-0.14889684,0.16932523,3.0304484,26.253902,12.296376,6.9976859,20.685608,9.6037512,5.4314651,6.6219811,9,1,1,0,3.00174,-4.7268801,10.96113,1,1,13,1,2,8,1,5.0960002,-5.0970001,2.6454368,-2.6454368,0.11063028,0.14390589,120.56512,92.228722,0,14.708499,10.324173,21.408051,0,77.199249,24.509808,0,0,0,53.180546,15.278809,0.76667237,0.39629072,0.15942915,0.23332763,0.60370928,0.073898472,329.2114,170.16841,68.459351,100.19157,259.23456,31.732224,0.5,1,5.0960002,-5.0970001,0.17798273,0.12183637,0.61801666,0.2890166,0.15942915,0.38198334,0.7109834,0.22255418,265.3782,124.10459,68.459351,164.02478,305.2984,95.56543,6,1,2,0.17798273,0.12183637,1,3.8111,0,17.587828,63.330528,118.17275,3.185575,68.598579,4.4107962,70.572739,0,136.06081,11.03572,63.947495,16.78553,76.320236,30.4942,2.7567475,70.572739,52.354729,168.68793,123.17,0.36176345,5.9541965,3.3443913,9.5775127,429.40298,544.64728,24.25701,0,0,0,295.36298,72.551353,37.823929,418.44598,2290,49,148,0.077110268,0,0.63498729,1,0.3,0,3,1,3,1,3,5.0120974,1,positive
840,S(Cc1oc(cc1)CN(C)C)CCN/C(/NCc1cc2OCOc2cc1)=C\[N+](=O)[O-],niperotidine,Source Mulliner,63.846619,0,0,2,3,3,0,11,0,56,2,5,30,18,96.95224,1.73129,0,0,20,0,0,26,0,4,5,0,1,1.2733654,-2.5381207,-0.53451318,0.5645166,2.4823132,-2.6668842,-0.40597445,0.67043197,2.573473,-2.2572451,-0.33182174,0.78200495,2.7917898,41.007381,12,0.375,11,58,2,32,6,12,0.375,45,0,21.346724,17.867155,12.706742,13.949383,14.491203,10.665059,4.4980526,5.9158163,0,0,0.78414637,18,0,-0.85210901,-0.38290638,0.0057266923,2.5515165,-1.1247119,-0.29852709,0.16787602,2.6345928,-0.51207727,-0.19176401,0.20296742,2.8177819,24.638672,12.888889,8.8163261,20.508028,10.656552,7.2548866,7.2848291,9,2,1,0,2.4230001,-4.53793,11.523952,1,1,16,0,3,12,2,6.026,-6.0279999,2.8085613,-2.8085613,0.094234034,0.16465589,96.777428,66.286209,66.528053,21.201273,0,16.745916,0,97.705536,12.254904,0,19.760618,0,34.20483,7.5112681,0.86682183,0.39053875,0.095030472,0.13317814,0.60946125,0.038147677,380.51401,171.43715,41.716099,58.462013,267.53888,16.745916,0.5,1,6.026,-6.0279999,0.13873217,0.14416058,0.51853144,0.32319945,0.14004572,0.48146856,0.67680055,0.34142283,227.62288,141.87682,61.476715,211.35315,297.09921,149.87643,9,1,3,0.13873217,0.14416058,1,3.5573001,58.021278,10.20993,0,109.59226,14.083217,77.629639,0,105.43027,0,96.819115,11.53618,16.592962,25.12409,86.956512,26.897993,0,159.543,58.657253,98.013916,104.72,0.37005648,6,4.0007463,9.4842272,438.97604,554.12738,5.0075121,0,0,11.365152,306.52277,92.850861,16.372663,434.517,3175,36,148,0.042611003,0,0.35690373,0,0.6,1,1,0,1,0,1,2.9995148,1,positive
841,O(C(=O)C=1C(\C(=C(\OC)/O)\C(=NC=1C)C)c1ccccc1[N+](=O)[O-])CC(C)C,nisoldipine,Source Mulliner,58.215031,0,0,3,4,4,0,6,0,52,1,5,28,18,82.435425,1.5852968,0,0,20,0,0,24,0,2,6,0,0,2.4059775,-2.5943484,-0.51425534,0.47086865,2.5742621,-2.5662088,-0.42632827,0.51776665,2.6233182,-2.3594799,-0.23521797,0.68074524,2.8217688,33.602966,6,0.20689656,6,53,5,29,4,7,0.24137931,42,0,21.007708,16.55409,13.171208,14.309036,13.183647,8.8251963,6.2563243,7.7008128,1,1,0.76227039,10,0,-0.78262913,-0.418322,-0.023870571,2.7631512,-0.84894699,-0.26018906,0.087321296,2.8279352,-0.53003311,-0.16886948,0.1652294,3.0169554,24.271107,10.857822,5.7956104,18.778078,8.315259,4.4063358,5.5765924,8,1,1,0,3.803,-4.6605701,10.319848,1,1,13,1,2,6,0,4.5359998,-4.5370002,2.3664393,-2.3664393,0.12357708,0.14375181,114.78415,59.57634,0,14.708499,10.324173,21.408051,0,37.495354,74.260063,0,0,0,53.180546,12.775052,0.75486869,0.44593617,0.16550457,0.2451313,0.5540638,0.079626724,300.8244,177.71101,65.955597,97.68782,220.80121,31.732224,0.5,1,4.5359998,-4.5370002,0.19995591,0.13687459,0.64451581,0.30513701,0.16550457,0.35548422,0.69486296,0.18997963,256.84741,121.60083,65.955597,141.66481,276.91141,75.709206,5,1,2,0.19995591,0.13687459,1,4.0421,0,17.587828,45.861992,97.24649,7.5963712,68.598579,4.4107962,70.572739,0,136.06081,10.41072,52.947609,16.78553,80.731033,24.025549,2.7567475,70.572739,31.428471,168.68793,113.94,0.38060221,5.8579812,3.1490049,9.3893518,398.51224,509.5567,21.753254,0,0,0,267.0545,72.551353,35.320175,388.41998,1814,48,140,0.067577489,0,0.46723723,0,0.3,0,0,0,0,0,0,0.83481473,1,positive
842,O(C(=O)C=1C(\C(=C(\OCC)/O)\C(=NC=1C)C)c1cc([N+](=O)[O-])ccc1)C,nitrendipine,Source Mulliner,52.027859,0,0,3,4,4,0,6,0,46,1,5,26,16,75.076866,1.6321057,0,0,18,0,0,20,0,2,6,0,0,2.353229,-2.4712155,-0.48005557,0.46099734,2.5178981,-2.4334872,-0.40314919,0.49651363,2.5830903,-2.2005634,-0.22130783,0.6568957,2.7972989,29.230141,5,0.18518518,6,47,5,27,3,6,0.22222222,36,0,19.430357,14.976741,11.593858,12.731687,12.310968,7.9633708,5.3944993,6.8281336,1,1,0.78221679,10,0,-0.77558446,-0.41832948,-0.064340129,2.6963456,-0.84479702,-0.28309357,0.022931354,2.768575,-0.51477969,-0.16514607,0.1767,2.9599259,22.29081,9.9722996,5.0934258,16.883537,7.4631615,3.7792428,4.8463292,8,1,1,0,2.8699999,-4.25703,9.4026241,1,1,13,1,2,5,0,4.5359998,-4.5370002,2.2377288,-2.2377288,0.13056648,0.15201741,107.76897,59.57634,0,14.708499,10.324173,21.408051,0,58.451572,24.509808,0,0,0,53.180546,12.775052,0.73066717,0.41057554,0.18184464,0.2693328,0.58942449,0.087488174,265.0152,148.91698,65.955597,97.68782,213.78603,31.732224,0.5,1,4.5359998,-4.5370002,0.19995591,0.13687459,0.60941929,0.33526281,0.18184464,0.39058071,0.66473716,0.20873609,221.03821,121.60083,65.955597,141.66481,241.10217,75.709206,5,1,2,0.19995591,0.13687459,1,3.4059999,0,17.587828,45.861992,97.24649,3.185575,68.598579,4.4107962,70.572739,0,102.73479,9.4943199,52.947609,16.78553,76.320236,24.025549,2.7567475,70.572739,31.428471,135.36191,113.94,0.40176207,5.7548876,3.0790222,9.1721792,362.703,460.69836,21.753254,0,0,0,235.43753,72.551353,35.320175,360.366,1491,45,130,0.045576844,0,0.27202681,0,0.3,0,0,0,0,0,0,0.61760366,1,positive
843,Oc1c2ncccc2c([N+](=O)[O-])cc1,nitroxoline,Source Mulliner,24.446758,1,1,0,0,2,0,10,0,20,1,3,14,10,35.644573,1.7822287,0,0,9,0,0,6,0,2,3,0,0,2.1081815,-2.1534176,-0.69017863,0.75298178,2.2430425,-2.0244489,-0.60709494,0.77608961,2.4088709,-1.8701072,-0.53082722,0.91286701,2.5174706,9.1352425,1,0.06666667,11,21,1,15,1,1,0.06666667,9,0,10.129392,7.0448885,4.8867512,5.8449349,6.6983771,3.910193,2.6160254,3.7247448,0,0,0.84802669,6,0,-0.75385988,-0.44265699,0.14342858,2.2167521,-0.80930656,-0.28205281,0.15687744,2.3709733,-0.49083939,-0.22637096,0.27907279,2.4966722,10.515555,4.2448978,2.0204082,7.0165081,2.733803,1.2660744,1.3701252,5,1,1,0,1.7309999,-2.4017,4.8758311,1,1,11,1,2,1,0,2.7920001,-2.7920001,1.237221,-1.237221,0.22662082,0.28910765,29.00082,36.022022,6.6995511,0,10.324173,6.6995511,0,36.764713,0,0,0,0,39.613625,7.7675405,0.62748486,0.48669621,0.27405065,0.37251517,0.51330382,0.098464504,108.48711,84.145874,47.381165,64.404892,88.746117,17.023724,0.5,1,2.7920001,-2.7920001,0.32485673,0.22206303,0.60418689,0.55757803,0.27405065,0.39581314,0.44242194,0.12176248,104.45907,96.40078,47.381165,68.432922,76.491211,21.051758,3,1,2,0.32485673,0.22206303,1,1.8486,25.385227,23.871145,0,50.935009,0,0,0,92.504196,0,8.0001755,5.0062199,7.0856161,42.170757,50.935009,5.2434282,7.4738488,87.787094,0,0,78.940002,0.61744827,4.9068904,2.4411802,7.3449202,172.892,224.23586,5.6825762,0,0,0,111.62768,33.931049,19.249496,190.15799,274,22,72,0.10772452,0,0.017753625,0,0,0,0,0,0,0,0,0.12547815,0,negative
844,Fc1ccc(cc1)Cn1c2c(nc1NC1CCNCC1)cccc2,norastemizole,Source Mulliner,52.399654,0,0,2,3,2,0,15,0,45,2,4,24,19,66.184097,1.4707578,0,0,19,0,1,21,0,4,0,0,0,1.3986709,-2.7566185,-0.63254833,0.63307035,2.6903729,-2.8513215,-0.53682977,0.73383862,2.6568353,-2.4852376,-0.44797647,0.79405189,2.9576769,28.780348,4,0.14814815,16,48,0,27,3,4,0.14814815,32,0,16.35516,13.504078,11.231687,12.656489,11.792827,8.4641867,5.8187675,7.5075679,0,0,0.72069186,12,0,-0.84974474,-0.41850773,0.073536947,2.7022305,-1.1541047,-0.31495979,0.17360172,2.7783093,-0.5158208,-0.2101371,0.18590802,2.983021,17.415638,8.1314831,4.2332363,12.829871,5.9044032,3.0419407,3.1563637,4,2,1,0,3.895,-4.4789901,9.3651571,0,1,22,1,4,6,0,4.0029998,-4.0040002,1.735538,-1.735538,0.10576803,0.18200061,41.534435,69.245285,26.258871,15.681574,0,0,0,95.015434,49.019615,0,0,17.591211,0.13689101,0.13689101,0.94321728,0.51458883,0.056782726,0.056782726,0.4854112,0,296.75522,161.90004,17.864994,17.864994,152.72017,0,0.5,1,4.0029998,-4.0040002,0.099925056,0.22477522,0.71934909,0.39670789,0.018931899,0.28065091,0.60329211,0.26171899,226.32176,124.81232,5.956358,88.298447,189.80789,82.342087,6,0,4,0.099925056,0.22477522,1,3.654,18.01075,36.695374,13.102986,36.879158,3.185575,0,0,145.43375,37.736813,35.298782,9.4954395,0,33.644737,27.131769,7.1675434,24.198118,197.32187,36.879158,0,41.880001,0.44886449,5.7548876,3.2946453,8.8913879,314.62021,450.1272,5.6825762,0,0,5.6825762,262.22015,15.681574,17.047728,324.40298,1345,35,128,0.22919212,0,0.64194995,1,0.3,0,0,0,0,0,1,1.1711421,1,positive
845,OC1(CCC2C3C(C4C(=C/C(=N\O)/CC4)CC3)CCC12CC)C#C,norelgestromin,Source Mulliner,59.000996,0,0,2,2,3,0,0,0,53,2,5,24,20,68.459671,1.2916919,0,0,21,0,0,29,0,1,2,0,0,1.569227,-2.9333127,-0.50834,0.55515647,2.9604585,-2.8568137,-0.48857805,0.54003966,3.0299728,-2.6793382,-0.36298069,0.6917333,3.2087588,31.703003,1,0.037037037,0,56,2,27,3,2,0.074074075,53,1,16.949383,14.669703,13.328063,14.242276,11.581777,9.6984558,9.0512428,9.9664221,6,6,0.68366981,12,0,-0.79328048,-0.37491214,0.030848119,3.2732093,-0.88834471,-0.31545302,0.092968948,3.3563492,-0.53769618,-0.2052149,0.16294745,3.5032506,17.415638,6.3106575,2.4056804,15.270233,5.5,2.087574,3.4994285,3,2,1,0,3.806,-5.1979399,9.4766464,0,1,22,1,4,2,0,2.319,-2.319,1.568051,-1.568051,0.15727946,0.23977432,106.63465,10.964937,4.2653861,0,20.648346,0,0,90.566727,36.764713,36.74012,0,0,11.166143,7.7675405,0.87840313,0.56219602,0.058164682,0.12159684,0.43780398,0.063432157,285.93652,183.00523,18.933683,39.582027,142.51332,20.648346,0.5,1,2.319,-2.319,0.20698577,0.29322985,0.81759757,0.26402718,0.098389119,0.18240245,0.73597282,0.084013328,266.14319,85.94574,32.027485,59.375381,239.57281,27.347897,6,1,4,0.20698577,0.29322985,0.083333336,4.1437082,25.385227,2.7567475,25.604103,17.030573,49.131367,22.585438,0,17.643185,169.81564,33.326015,9.5549603,0,44.785088,43.247288,20.216148,0,187.45883,34.24493,33.326015,52.82,0.44886449,5.7548876,3.2030902,8.8790655,325.51855,478.9856,10.885262,0,0,0,243.75304,6.6995511,41.417706,327.46799,1215,51,138,0.066501275,0,0.16119522,0,0.8,1,2,1,0,0,2,2.0276966,0,negative
846,O(C(=O)C)C1(CCC2C3C(C4C(=C/C(=N\O)/CC4)CC3)CCC12CC)C#C,norgestimate,Source Mulliner,64.656586,0,0,2,2,3,0,0,0,58,1,4,27,21,77.386002,1.3342414,0,0,23,0,0,31,0,1,3,0,0,1.5809149,-2.9330509,-0.45080671,0.48288783,2.963495,-2.856174,-0.36825925,0.55305493,3.0315692,-2.6794262,-0.33205256,0.60650361,3.2104447,36.763416,2,0.06666667,0,61,3,30,3,4,0.13333334,57,1,19.233841,16.538986,14.828063,15.819627,12.99828,10.587222,9.5512428,10.543772,6,6,0.69565409,13,0,-0.7929486,-0.37336531,0.012999644,3.3136592,-0.85542953,-0.30926833,0.076382525,3.3942175,-0.53765243,-0.1977654,0.15394236,3.5431876,20.280001,7.679584,3.0563266,17.421459,6.5565891,2.5974822,4.2305684,4,1,1,0,4.395,-5.81601,10.537224,0,1,22,1,4,3,1,2.6389999,-2.6389999,1.7508472,-1.7508472,0.1487589,0.16866854,138.17848,10.964937,4.2653861,0,10.324173,14.708499,0,90.566727,36.764713,36.74012,0,0,27.23682,0,0.85863554,0.51739943,0.073662832,0.14136447,0.48260054,0.067701638,317.48038,191.30838,27.23682,52.269493,178.44148,25.032671,0.46153846,0.85714287,2.6389999,-2.6389999,0.24971581,0.2159909,0.80510378,0.25489902,0.10907542,0.19489621,0.74510098,0.085820787,297.68701,94.248878,40.330624,72.062843,275.50098,31.732224,7,1,4,0.24971581,0.2159909,0.18518518,4.7145081,0,10.502212,60.466206,17.030573,49.131367,22.585438,0,17.643185,169.81564,66.652031,10.50968,34.862103,19.399862,43.247288,20.216148,0,187.45883,41.990395,66.652031,58.889999,0.41024774,5.9068904,3.3390498,9.2246218,369.74985,531.16193,24.452183,0,0,0,273.1615,23.911806,41.417706,369.505,1687,56,152,0.028832609,0,0.43108818,0,0.9,1,2,1,0,0,2,2.3599207,0,negative
847,O1[C@@H](Oc2ccc3c(OC(=O)C(NC(=O)c4cc(C\C=C(\C)/C)c(O)cc4)=C3O)c2C)[C@H](O)[C@H](OC(=O)N)[C@@H](OC)C1(C)C,novobiocin calcium;novobiocin sodium;novobiocin,Source Mulliner,89.586548,0,0,4,6,9,0,12,0,80,5,14,44,27,126.00311,1.5750389,0,0,31,0,0,36,0,2,11,0,0,1.3684448,-2.7530203,-0.48041314,0.54690945,2.8158622,-2.910984,-0.45530456,0.56292319,2.677614,-2.5470252,-0.33090588,0.67012918,3.0060935,51.809452,8,0.17021276,12,83,5,47,4,10,0.21276596,66,0,32.507343,25.165586,19.48061,21.264702,20.637974,13.716007,9.2378693,11.453379,4,0,0.78364617,21,0,-0.8012675,-0.43657318,0.058615651,2.9139409,-1.3703674,-0.34287742,0.10185771,2.9198778,-0.52258986,-0.20932196,0.14542855,3.1446207,36.829334,15.48,8.5448961,28.995363,12.1157,6.6605206,7.9840713,13,6,0,3,3.1837399,-7.2410698,15.619552,0,1,24,0,4,10,3,8.533,-8.5349998,4.681293,-4.681293,0.076584309,0.082041956,104.13484,72.367058,38.331375,37.011948,30.972517,12.949531,33.908009,165.92276,14.463444,0,0,13.566921,32.141354,37.601898,0.72843289,0.44440338,0.14040133,0.27156714,0.55559659,0.13116579,432.23141,263.69638,83.310173,161.14023,329.67529,77.830055,0.47619048,0.90909094,8.533,-8.5349998,0.091409817,0.093731694,0.56009126,0.27548537,0.16477636,0.43990874,0.7245146,0.27513239,332.34229,163.46521,97.773621,261.02939,429.90643,163.25577,11,0,4,0.091409817,0.093731694,1,3.1383901,123.67817,20.320885,84.794327,25.385227,36.604515,60.194595,0,111.10253,0,206.22258,15.5911,104.58631,72.770226,43.395977,62.347355,38.140617,124.72751,20.320885,202.01395,196.10001,0.28022119,6.5545888,4.1745467,10.605315,593.37164,781.77118,48.212032,0,0,23.425066,370.31201,66.573555,112.33786,612.63196,7671,80,234,0.10777165,0,0.77603215,1,0.6,1,0,0,4,1,3,5.4838037,1,positive
848,O(\N=C/1\c2c(CCc3c\1cccc3)cccc2)CCN(C)C,noxiptiline,Source Mulliner,51.111446,0,0,1,2,2,0,12,0,44,0,2,22,18,59.396873,1.349929,0,0,19,0,0,22,0,2,1,0,0,1.6534979,-2.5871189,-0.52562886,0.58072805,2.5019467,-2.6936314,-0.42654088,0.68353236,2.5336223,-2.3172865,-0.39389616,0.72523838,2.773442,27.946554,4,0.16666667,12,46,1,24,5,4,0.16666667,33,0,15.363597,13.249905,11.947229,13.372033,10.75402,7.7673182,5.8618073,7.7828231,0,0,0.6723901,10,0,-0.85835481,-0.33945626,0.024676191,2.634598,-0.9588809,-0.28517237,0.11933966,2.7169075,-0.5175001,-0.18231109,0.15789278,2.9289715,16.84375,8.203125,4.3083901,12.809166,6.1505866,3.1973252,3.5810857,3,0,1,0,4.151,-4.4289298,9.0367842,0,1,18,1,3,4,0,3.0280001,-3.0280001,1.2998453,-1.2998453,0.081331745,0.2354822,68.794037,57.605152,6.6995511,0,0,0,0,68.297081,98.03923,10.885262,0,5.9023595,0,0,0.98133481,0.57909805,0.0186652,0.0186652,0.42090195,0,310.32031,183.12393,5.9023595,5.9023595,133.09874,0,0.5,1,3.0280001,-3.0280001,0.092470281,0.26750329,0.68974972,0.37708849,0.053087972,0.31025025,0.62291151,0.2571623,218.1145,119.24393,16.787621,98.10817,196.97874,81.320549,5,1,3,0.092470281,0.26750329,1,3.1157401,0,5.8810616,11.218763,39.365837,12.7423,122.93105,0,141.14548,0,0,9.0437002,11.218763,22.524176,0,12.7423,0,178.88228,42.122585,65.794373,24.83,0.46637034,5.5849624,3.176928,8.6354828,316.22269,437.83807,10.885262,0,0,0,277.07602,12.601911,10.885262,294.39798,1043,36,112,0.11088045,0,0.15677284,0,0.1,0,0,0,0,0,0,0.36765328,1,positive
849,O(C(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)CC,omega-3-acid ethyl esters,Source Mulliner,67.848549,0,0,2,3,1,0,0,0,62,0,1,26,23,71.003769,1.1452221,0,0,24,0,0,36,0,0,2,0,0,3.0118468,-2.4649093,-0.56855845,0.61158317,2.4753542,-2.4412792,-0.45918509,0.70578933,2.5616064,-2.2214377,-0.43269074,0.75084108,2.7168648,42.22945,15,0.60000002,0,61,7,25,4,16,0.63999999,54,0,19.133699,16.608662,15.792164,17.426592,12.808061,9.8636694,9.1667461,11.322462,0,0,0.61833805,24,0,-0.78514898,-0.37493512,0.065805599,2.4340401,-0.84518892,-0.24610473,0.14849626,2.5812159,-0.51500618,-0.19234581,0.17654547,2.6971359,26,23.040001,23,20.681591,18.148409,17.990273,14.436077,2,0,1,1,5.4809999,-8.6989603,11.435718,0,1,6,0,0,15,2,4.4559999,-4.4559999,1.8439828,-1.8439828,0.14232539,0.17107737,102.5398,74.666695,0,0,0,14.708499,0,79.656868,165.80652,0,0,0,13.566921,2.503756,0.93212211,0.57676613,0.035440974,0.067877911,0.42323387,0.032436937,422.66989,261.53406,16.070677,30.779177,191.91501,14.708499,0.5,1,4.4559999,-4.4559999,0.14789048,0.12791741,0.47889212,0.35975268,0.35975268,0.52110785,0.64024729,0.16135518,217.1532,163.12952,163.12952,236.29588,290.31955,73.166359,12,0,0,0.14789048,0.12791741,0.11538462,7.0274,0,7.7454643,34.862103,20.926258,0,0,0,211.71822,150.94725,66.652031,11.4083,34.862103,0,0,0,0,362.66547,28.671722,66.652031,26.299999,0.38054717,5.643856,4.351028,9.0139294,453.44907,576.62634,13.566921,0,0,0,397.04526,17.212255,13.566921,356.54999,2862,24,100,0.046833999,0,0.028697183,0,0.6,1,1,0,1,0,1,2.6755311,1,positive
850,O1C(C)C(O)C(O)C(O)C1OC1CC2(O)CCC3C(C2(CO)C(O)C1)C(O)CC1(C)C(CCC13O)C1=CC(OC1)=O,ouabain,Source Mulliner,90.002892,0,0,3,5,11,0,0,0,85,8,19,41,27,120.68224,1.4197911,0,0,29,0,0,44,0,0,12,0,0,1.2675377,-2.9762759,-0.61262614,0.68681115,3.024507,-3.0249023,-0.631899,0.53173184,3.0139854,-2.7504849,-0.4826197,0.77703857,3.2519195,54.80711,4,0.086956523,0,90,2,46,4,4,0.086956523,88,0,29.697941,23.502867,18.292164,18.576622,19.219835,14.863054,11.168886,11.507385,15,15,0.79609913,18,0,-0.8036803,-0.4174265,0.10978108,3.6049926,-0.95197034,-0.39537773,-0.0075480784,3.5979648,-0.53923661,-0.25684407,0.19501831,3.8113279,31.00189,10.533241,4.2925091,29.728247,10.089659,4.1085882,7.3158016,12,8,0,3,-0.97500002,-1.83058,13.952747,0,1,31,0,6,6,4,7.9720001,-7.9720001,4.657548,-4.657548,0.061602946,0.084651083,127.76141,104.97232,14.714787,11.154908,82.593384,14.708499,0,64.462784,18.747677,0,0,0,13.566921,69.651588,0.65439683,0.31862542,0.15932041,0.3456032,0.68137461,0.18628278,341.81387,166.42897,83.218513,180.52039,355.9053,97.30188,0.5,1,7.9720001,-7.9720001,0.088559963,0.085298546,0.5058319,0.18701042,0.16354862,0.49416807,0.81298959,0.33061945,264.21335,97.681953,85.427048,258.12094,424.65231,172.69388,9,1,6,0.088559963,0.085298546,1,-1.515,203.08182,7.7454643,110.66893,41.852516,13.232388,3.185575,0,17.643185,132.07884,66.652031,13.85984,56.861881,203.08182,13.232388,56.992622,0,149.72202,49.59798,66.652031,206.60001,0.30615681,6.523562,3.8212171,10.424108,522.33429,734.40472,18.574432,0,0,0,297.44559,31.920755,127.1098,584.659,5312,94,244,0.02648358,0,0.57297027,1,0.2,0,0,0,0,0,1,0.79945385,0,negative
851,Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)NO)c1C,oxametacin,Source Mulliner,52.36348,0,0,3,4,4,0,15,0,43,2,6,26,18,73.131897,1.7007416,0,0,19,1,0,17,0,2,4,0,0,1.7647035,-2.3251815,-0.58263367,0.5481829,2.418345,-2.4970617,-0.52020884,0.74992156,2.4775574,-2.0643244,-0.35337856,0.84206337,2.7114379,24.156519,5,0.17857143,16,45,2,28,3,6,0.21428572,27,0,18.84457,15.001624,11.248559,12.853006,12.455928,8.2485027,5.5165076,7.4931664,0,0,0.80069178,12,0,-0.82442617,-0.4095102,0.071546555,2.6325498,-1.1687702,-0.36603785,0.16445385,2.7286692,-0.48485842,-0.21605732,0.19305076,2.9355793,20.727041,9,4.3795042,15.56865,6.6770053,3.2204251,3.9981523,6,2,1,0,3.694,-4.9390402,9.9682121,1,1,16,1,3,5,0,4.223,-4.2249999,2.0740352,-2.0740352,0.12686287,0.16773683,61.960964,66.513245,0,8.6190128,23.273705,12.949531,0,106.74055,29.581947,0,0,5.3395767,38.299984,2.503756,0.76849169,0.51285809,0.12969539,0.23150831,0.48714191,0.10181293,273.41571,182.46581,46.143318,82.366554,173.31645,36.223236,0.5,1,4.223,-4.2249999,0.13473834,0.13491124,0.63071769,0.49782479,0.14852586,0.36928228,0.50217521,0.22075641,224.39818,177.11723,52.842869,131.38409,178.66502,78.541222,6,0,3,0.13473834,0.13491124,1,3.3480899,31.624971,12.41666,49.46632,0,32.990112,54.252274,3.5006065,128.21939,0,77.718086,9.8882999,47.724434,12.898981,46.229187,17.871933,4.7171016,142.3707,10.517568,107.85853,80.559998,0.41210872,5.8073549,3.3108473,9.1353559,355.78226,465.60736,29.637598,0,0,10.885262,254.11977,25.899061,57.488384,372.80798,1594,44,136,0.089787759,0,0.26282033,0,0.3,0,1,0,0,0,0,1.652608,1,positive
852,OC=1C[C@@H]2CC[C@H]3[C@@H]4CC[C@](O)(C)[C@@]4(CC[C@@H]3[C@@]2(CC=1C=O)C)C,oxymetholone,Source Mulliner,60.703377,0,0,2,2,3,0,0,0,56,3,6,24,20,68.218323,1.2181844,0,0,21,0,0,32,0,0,3,0,0,1.6356723,-2.977798,-0.2908504,0.36829782,2.9806378,-2.8985281,-0.27387017,0.39964724,3.056854,-2.723968,-0.13764486,0.4934541,3.2329066,35.940624,1,0.037037037,0,59,2,27,4,1,0.037037037,57,0,17.328062,15.346281,14.043606,14.328063,11.227129,9.8132915,9.1303759,9.4426718,7,0,0.68745315,10,0,-0.80560243,-0.36015084,-0.020031683,3.3801911,-0.88373458,-0.28432941,0.042815894,3.4652407,-0.54211336,-0.16634588,0.10405922,3.6024389,17.415638,5.4972839,2.2642014,16.191078,5.0938644,2.093056,3.436465,3,2,1,0,4.217,-4.5627398,9.3536282,1,1,20,1,4,1,0,1.962,-1.962,1.627568,-1.627568,0.13326146,0.23857552,125.90473,8.458519,22.770269,0,20.648346,0,0,88.358185,37.495354,0,0,0,13.566921,15.535081,0.85048163,0.4656992,0.087462366,0.14951834,0.5343008,0.062055979,282.98706,154.95554,29.102001,49.750347,177.78188,20.648346,0.5,1,1.962,-1.962,0.25280327,0.34658512,0.79486758,0.11952086,0.087462366,0.20513242,0.88047916,0.11767005,264.48218,39.769062,29.102001,68.255234,292.96835,39.153229,5,1,4,0.25280327,0.34658512,0.125,4.401,25.385227,0,44.007435,25.385227,17.643185,8.4290028,0,0,150.94725,99.978043,9.3452597,23.862217,25.385227,43.028412,8.4290028,0,150.94725,0,120.12327,57.529999,0.44886449,5.7548876,3.0825088,8.8982344,332.7374,483.64603,0,0,0,0,234.19452,22.058474,40.700764,332.48398,1160,53,144,0.83997965,1,0.14469677,0,0.7,1,2,1,0,0,3,2.6846764,1,positive
853,Oc1ccc(N2N(C(=O)C(CCCC)C2=O)c2ccccc2)cc1,oxyphenbutazone,Source Mulliner,51.381859,0,0,2,3,3,0,12,0,44,1,4,24,17,66.310921,1.5070664,0,0,19,0,0,20,0,2,3,0,0,1.7773403,-2.6089995,-0.62247533,0.70518911,2.6795628,-2.5323508,-0.53807992,0.79135615,2.7231135,-2.3750513,-0.47003621,0.85431087,2.9334061,26.420139,5,0.1923077,12,46,2,26,6,5,0.1923077,32,0,17.104084,13.55296,11.394823,12.949383,11.630229,8.1510382,6.4247561,8.2315111,1,1,0.72596556,11,0,-0.83110905,-0.39074567,0.083834685,2.681891,-1.0679742,-0.3159104,0.15629186,2.7386372,-0.53018665,-0.21817946,0.19305076,2.957726,18.781065,8.5895061,4.0655999,13.365939,6.0147572,2.8138499,3.3497031,5,1,1,0,3.7679999,-4.89958,9.2652025,0,1,17,1,3,5,0,3.3759999,-3.3759999,1.9127214,-1.9127214,0.13540716,0.1881251,42.653858,60.246098,0,0,10.324173,25.899061,0,82.230736,72.915016,0,0,0,27.133842,7.7675405,0.78392762,0.57735199,0.10602833,0.21607238,0.42264804,0.11004405,258.04572,190.04713,34.901382,71.124619,139.12318,36.223236,0.45454547,0.83333331,3.3759999,-3.3759999,0.16854265,0.16883886,0.78392762,0.44109541,0.10602833,0.21607238,0.55890459,0.11004405,258.04572,145.19551,34.901382,71.124619,183.97481,36.223236,6,0,3,0.16854265,0.16883886,1,3.4934001,31.388809,10.517568,47.724434,0,4.4107962,0,0,158.78867,56.605217,44.082939,9.2535801,47.724434,25.385227,10.41438,5.2434282,5.513495,215.39388,10.517568,33.326015,60.849998,0.43739632,5.7004399,3.1633925,8.9128752,329.17032,446.82559,27.133842,0,0,0,243.17654,25.899061,40.700764,324.38,1259,39,124,0.27338931,0,0.091968805,0,0,0,4,1,0,0,1,1.3653581,1,positive
854,OC=1[C@]2(O)[C@H]([C@H](N(C)C)C(=O)C=1C(=O)N)[C@@H](O)[C@H]1C(=C2O)C(=O)c2c(cccc2O)[C@]1(O)C,oxytetracycline hydrochloride;oxytetracycline,Source Mulliner,64.141029,0,0,3,4,10,0,6,0,57,9,19,33,19,93.798813,1.6455932,0,0,22,0,0,24,0,2,9,0,0,1.8789291,-2.7782142,-0.58628803,0.60429734,2.8539519,-2.8947148,-0.66879892,0.54940325,2.792068,-2.5551653,-0.41004616,0.74946535,3.0707176,30.430967,2,0.055555556,6,60,5,36,4,2,0.055555556,49,0,24.781574,17.974043,13.041451,14.204225,15.200042,10.078624,6.6487174,8.0932055,6,0,0.83188444,11,0,-0.84912717,-0.46799338,0.10956565,3.1594679,-1.3705226,-0.41455433,0.05564262,3.1284006,-0.5240317,-0.24926868,0.22726126,3.3917105,26.074074,8.542222,3.4026465,20.749388,6.7463961,2.6725004,4.2419271,11,8,0,2,-1.457,-2.1870999,11.053977,0,1,21,0,4,2,3,7.7859998,-7.7859998,3.9405029,-3.9405029,0.064769737,0.099129051,49.127785,48.503399,10.667059,34.155064,61.945034,12.949531,0,79.688499,24.509808,0,0,0,40.700764,53.256359,0.59362131,0.47690457,0.22612846,0.40637869,0.52309543,0.18025023,246.65161,198.15543,93.957123,168.85168,217.34787,74.894569,0.45454547,0.83333331,7.7859998,-7.7859998,0.079116359,0.10403288,0.3801854,0.36595607,0.22612846,0.61981463,0.63404393,0.39368615,157.96828,152.05595,93.957123,257.53503,263.44736,163.5779,6,0,4,0.079116359,0.10403288,1,-0.9321,134.4381,19.75832,58.175049,50.770454,39.054958,82.652382,0,52.929554,0,38.569443,11.10477,71.586647,104.66522,59.592045,38.923203,32.897186,52.929554,16.634007,99.120392,201.85001,0.3512581,6.1699252,3.1709101,9.8665142,415.5033,553.48914,13.566921,0,0,17.742489,198.41772,29.86657,139.84477,460.439,2494,80,192,0.26061422,0,0.35503501,0,0.1,0,0,0,0,0,0,0.71564925,1,positive
855,Brc1[nH]c2c(n1)N(C)C(=O)N(C)C2=O,pamabrom,Source Chen,26.041552,0,0,1,1,4,0,5,0,21,2,6,14,4,42.935696,2.0445571,0,1,7,0,0,7,0,4,2,0,0,2.2137747,-2.4472587,-0.36798069,0.30329221,2.4698887,-2.6250384,-0.13520478,0.46812737,2.3559873,-2.1470752,-0.064319551,0.64208394,2.7646203,16.798449,0,0,5,22,2,15,2,0,0,15,0,10.455666,9.122098,4.5,4.8867512,6.5197444,4.626297,0.5,0.66666669,0,0,1.061314,6,0,-0.80530912,-0.43465257,-0.013282699,2.2698414,-1.0014122,-0.27642301,0.11778732,2.2357099,-0.48448661,-0.13095731,0.25784978,2.5528464,10.515555,3.5387523,1.546875,8.5437155,2.825202,1.218451,1.724123,6,1,1,0,0.171,-2.48645,5.1352997,0,1,10,1,2,0,0,0,0,1.5918406,-1.5918406,0.20923471,0.20546061,72.069695,0,6.6995511,31.043806,0,12.949531,17.440542,43.624847,0,0,0,19.249496,13.566921,0.13689101,0.70780051,0.35325077,0.15201178,0.29219949,0.6467492,0.14018773,153.4379,76.578156,32.953308,63.343384,140.20312,30.390074,0.33333334,0.5,0,0,0,0,1,0,0,0,1,0,216.78128,0,0,0,216.78128,0,4,1,2,0,0,1,0.81400001,3.1243138,29.998583,16.78553,0,26.618963,67.991821,0,0,0,72.144234,5.21802,47.724434,19.909843,22.107292,2.7567475,2.3279202,0,10.088739,111.74847,69.300003,0.61744827,4.9068904,2.3509555,7.3554702,216.78128,244.09647,27.133842,0,0,0,118.12332,52.814869,38.498993,259.06299,262,24,76,0.10219834,0,0.052738041,0,0.2000000029802322,0,0,0,0,0,0,0.35493639,0,negative
856,Oc1ccc(N)cc1,para-aminophenol,Source Mulliner,17.129551,1,1,0,0,1,0,6,0,15,2,3,8,6,23.442099,1.5628066,0,0,6,0,0,7,0,1,1,0,0,2.2646422,-2.2233341,-0.71749473,0.76537442,2.146174,-2.3241661,-0.62709647,0.81896698,2.3571827,-1.8790808,-0.56124043,0.91907454,2.4868972,6.9924488,0,0,6,15,0,8,2,0,0,9,0,5.9831276,4.3339648,3.309401,3.9831276,3.7876937,2.3336492,1.8213673,2.6329932,0,0,0.71764749,5,0,-0.81295288,-0.42972636,0.13674136,1.9291728,-1.3342574,-0.28899798,0.16792743,2.1211874,-0.42987373,-0.23561513,0.2473091,2.237819,6.125,2.52,1.8,4.0319943,1.5429013,1.0328512,0.77762109,2,3,1,0,0.926,-0.74381,3.1872315,1,1,6,1,1,0,0,2.0320001,-2.0320001,0.80639958,-0.80639958,0.26948586,0.44621959,6.6995511,25.520063,17.238026,0,10.324173,0,0,49.019615,0,0,0,0,0,14.418659,0.79919809,0.51483715,0.1170155,0.20080194,0.48516288,0.083786443,98.477257,63.438274,14.418659,24.742832,59.781815,10.324173,0.40000001,0.66666669,2.0320001,-2.0320001,0.22145669,0.44291338,0.65930182,0.51483715,0.1170155,0.34069815,0.48516288,0.22368267,81.239227,63.438274,14.418659,41.980858,59.781815,27.562199,3,0,1,0.22145669,0.44291338,1,0.97439998,58.282413,0,0,0,0,0,0,70.572739,0,8.0001755,3.25192,0,25.385227,0,5.2434282,2.7567475,103.46992,0,0,46.25,0.8112781,4,1.9905418,5.649457,123.22009,152.06351,0,0,0,17.742489,78.392052,0,31.30941,109.128,62,7,36,0.13994363,0,0.0014689349,0,0,0,0,0,0,0,0,0.14141257,0,negative
857,Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)Cc1ccc(F)cc1,paraflutizide,Source Mulliner,48.35331,0,0,2,3,4,0,12,0,38,3,7,25,15,83.257675,2.1909914,0,0,14,1,1,13,0,3,4,0,2,1.6491296,-2.6315095,-0.62500554,0.64763528,2.6019728,-2.7915838,-0.51324147,0.79327476,2.5385437,-2.3103085,-0.46060795,0.80888271,2.9219427,29.446692,3,0.11111111,12,40,0,27,3,3,0.11111111,28,0,18.405413,14.92025,7.7485585,8.9911995,11.559499,10.365373,4.2378693,5.7491498,1,1,0.96071643,13,0,-0.88745886,-0.41345963,0.066475466,2.6371758,-1.3482859,-0.43853506,0.18670174,2.654424,-0.50189227,-0.18503991,0.18180041,2.9190819,19.753086,7.197279,4.4659748,18.95302,6.8934407,4.2717304,5.2260609,7,4,1,0,1.613,-4.13414,9.3058214,0,1,17,1,3,3,0,6.79,-6.79,1.9614941,-1.9614941,0.15791446,0.19521667,54.476315,34.21133,35.901104,0,0,0,8.3692026,56.293579,54.091755,34.546043,9.0437498,43.925159,0,0.13689101,0.84159511,0.59830844,0.13311994,0.1584049,0.40169156,0.025284972,278.56387,198.03717,44.06205,52.431252,132.95795,8.3692026,0.46153846,0.85714287,6.79,-6.79,0.21310751,0.14403534,0.58287168,0.60828978,0.22883481,0.41712835,0.39171022,0.18829353,192.92767,201.34096,75.74321,138.06744,129.65417,62.324242,7,0,3,0.21310751,0.14403534,1,1.39907,47.69643,114.35413,25.955645,0,3.185575,21.969873,3.5006065,105.85911,0,56.865505,9.0661402,96.343376,14.960114,28.627483,10.239323,52.058933,124.72751,0,52.43013,118.36,0.42433795,5.7548876,3.4186003,8.9828691,330.99512,422.45349,64.033043,0,0,33.892902,182.96793,31.401779,97.925949,405.858,1502,42,138,0.041680895,0,0.30709869,0,0,0,1,0,1,0,0,2.3487797,1,positive
858,FC1C2=CC(=O)C=CC2(C2C(C3CC(C)C(O)(C(=O)CO)C3(CC2O)C)C1)C,paramethasone,Source Mulliner,62.623997,0,0,2,3,5,0,0,0,57,3,8,28,21,81.876144,1.4364237,0,0,22,0,1,29,0,0,5,0,0,1.7438282,-2.9134619,-0.51548439,0.55675238,2.9884787,-2.9079416,-0.4708271,0.5073086,3.0014682,-2.674618,-0.38365772,0.67339158,3.2243836,34.822002,2,0.064516127,0,60,4,31,6,2,0.064516127,56,0,20.645901,16.560682,14.02458,14.6459,13.001908,10.142933,8.7184334,9.4854002,9,9,0.76204699,12,0,-0.79946434,-0.39849043,0.043170076,3.3699884,-0.94810081,-0.34588376,0.0084135085,3.3953264,-0.53790438,-0.22429092,0.15358473,3.5895665,21.240376,6.75,2.640625,18.608292,5.8832059,2.2931261,3.9098718,5,3,1,0,2.2839999,-3.3735399,10.107056,0,1,20,1,4,2,0,4.355,-4.3559999,2.4101396,-2.4101396,0.08745347,0.16241606,81.042336,34.76263,20.418549,16.917038,30.972517,0,0,52.822289,68.49794,0,0,11.908636,27.133842,23.30262,0.74626672,0.49939129,0.16951811,0.25373328,0.50060874,0.084215164,274.46078,183.66533,62.345097,93.317619,184.11307,30.972517,0.5,1,4.355,-4.3559999,0.12422503,0.15610652,0.59208703,0.27548751,0.20884463,0.40791297,0.72451252,0.19906834,217.75682,101.31835,76.80854,150.02158,266.46005,73.213036,6,1,4,0.12422503,0.15610652,0.32142857,1.7516,76.155678,11.375222,64.539322,20.926258,17.643185,3.185575,0,52.929554,56.605217,114.93816,9.9874401,47.724434,91.115791,17.643185,20.000463,0,109.53477,32.301479,99.978043,94.830002,0.39893496,5.9541965,3.1685846,9.3617706,367.77838,515.01678,27.133842,0,0,0,245.56549,16.917038,67.834602,392.46698,1691,66,166,0.074378334,0,0.28085324,0,0,0,0,0,0,0,0,0.35523158,0,negative
859,F[C@@H]1C2=CC(=O)C=C[C@@]2([C@@H]2[C@H]([C@@H]3C[C@@H](C)[C@](O)(C(=O)COC(=O)C)[C@]3(C[C@@H]2O)C)C1)C,paramethasone acetate,Source Mulliner,68.279587,0,0,2,3,5,0,0,0,62,2,7,31,22,90.031212,1.4521163,0,0,24,0,1,31,0,0,6,0,0,1.6767969,-2.9134486,-0.49547535,0.48801038,2.9887044,-2.9078405,-0.43249828,0.49900606,3.0015283,-2.674623,-0.33647928,0.62741536,3.2245049,39.882416,3,0.088235296,0,65,5,34,5,4,0.11764706,60,0,22.930357,18.429964,15.52458,16.223249,14.357751,11.023628,9.2184334,10.062751,9,0,0.76605999,14,0,-0.79946262,-0.38075858,0.020189051,3.3884878,-0.94369394,-0.32088497,0.0067078788,3.4126341,-0.53790373,-0.21416305,0.14344212,3.6078739,24.134949,8.0452805,3.4141386,20.773548,6.8885112,2.9120367,4.6160913,6,2,1,0,2.8729999,-3.9916101,11.141329,0,1,20,1,4,3,0,4.6750002,-4.6760001,2.5956168,-2.5956168,0.099949434,0.15081017,112.58617,34.76263,20.418549,16.917038,20.648346,14.708499,0,52.822289,68.49794,0,0,11.908636,40.700764,18.038837,0.74271214,0.46593189,0.17147227,0.25728783,0.53406811,0.085815564,306.00461,191.96846,70.648232,106.00508,220.04123,35.356846,0.5,1,4.6750002,-4.6760001,0.14096257,0.14542344,0.60508442,0.2660653,0.20657688,0.39491555,0.7339347,0.18833868,249.30066,109.62148,85.111679,162.70905,302.38821,77.597359,7,1,4,0.14096257,0.14542344,0.38709676,2.3224001,50.770454,19.120686,99.401428,20.926258,17.643185,3.185575,0,52.929554,56.605217,148.26418,10.94216,82.58654,65.730568,17.643185,20.000463,0,109.53477,40.046944,133.30406,100.9,0.36875206,6.0874629,3.4058838,9.6382637,412.0097,567.19312,40.700764,0,0,0,274.97394,34.129295,67.834602,434.504,2357,69,180,0.02979872,0,0.34800956,0,0.3,0,1,0,0,0,0,1.6778083,1,positive
860,O[C@@H]1C\C(\C[C@@H](O)C1)=C\C=C\1/[C@@H]2CC[C@H]([C@@H](\C=C\[C@@H](C(O)(C)C)C)C)[C@]2(CCC/1)C,paricalcitol,Source Mulliner,79.264893,0,0,2,3,3,0,0,0,74,3,6,30,27,86.147705,1.1641582,0,0,27,0,0,44,0,0,3,0,0,1.5523938,-2.823293,-0.45992476,0.55361581,2.8890393,-2.7239873,-0.4554134,0.48366815,2.9955726,-2.5628922,-0.36495131,0.63937145,3.151166,48.101109,5,0.15625,0,76,3,32,5,5,0.15625,73,0,22.104084,19.771997,18.430357,19.104084,14.002874,12.157125,11.417121,12.348174,7,0,0.65135831,15,0,-0.80553341,-0.32984447,0.057139695,3.2042263,-0.88139886,-0.29782194,-0.0074013155,3.3109996,-0.54038429,-0.19632819,0.14031659,3.4401684,24.638672,9.8680553,5.8800001,22.724497,9.0750866,5.3964286,6.8742256,3,3,1,1,4.3390002,-6.9417,12.262245,0,1,19,1,3,8,1,3.4679999,-3.4679999,2.1574078,-2.1574078,0.097412974,0.18141602,149.28851,35.402172,0,0,30.972517,0,0,107.10586,109.67973,0,0,0,0,23.30262,0.88091063,0.5267964,0.051130112,0.11908935,0.4732036,0.067959234,401.47629,240.08821,23.30262,54.275139,215.66321,30.972517,0.46666667,0.875,3.4679999,-3.4679999,0.11534026,0.19607843,0.79591531,0.16837977,0.11460087,0.20408468,0.83162022,0.089483812,362.73953,76.739319,52.229507,93.011887,379.01208,40.782375,8,0,3,0.11534026,0.19607843,0,5.5605998,76.155678,0,12.937299,0,17.643185,6.37115,0,70.572739,150.94725,166.63008,12.39684,0,76.155678,17.643185,19.308449,0,221.51997,0,166.63008,60.689999,0.37005648,6,3.7268162,9.5025415,455.7514,639.65717,0,0,0,0,366.91245,0,40.700764,416.646,2688,49,160,0.28336814,0,0.19211359,0,0.9,1,2,1,1,0,2,3.3754818,1,positive
861,O=C1N(CCC1)C(=O)\C=C\C=C\C(=C\[C@H](O)CCCC)\C,pecilocin,Source Mulliner,50.095825,1,0,0,1,3,0,0,0,46,1,4,21,15,63.745689,1.3857758,0,0,17,0,0,25,0,1,3,0,0,2.0507789,-2.6311381,-0.48833543,0.56272197,2.6362581,-2.5461619,-0.47455159,0.47110999,2.7077947,-2.385597,-0.35959163,0.6419211,2.8873112,31.226175,8,0.38095239,0,46,5,21,7,8,0.38095239,41,0,15.664926,12.917666,11.206742,12.087576,10.040913,7.598156,6.1682673,7.2339468,1,0,0.68341696,14,0,-0.79950088,-0.38922903,0.078859694,2.4901989,-0.97698623,-0.32023543,-0.003307367,2.5635018,-0.53041255,-0.20251518,0.15472388,2.739399,19.047619,10.680473,7.7051129,15.013217,8.3107557,5.9365234,5.9414849,4,1,1,0,2.885,-4.1086001,8.4765053,0,1,8,1,1,7,0,3.2520001,-3.2520001,1.7505374,-1.7505374,0.14495441,0.22150411,110.92549,30.497244,0,0,23.273705,12.949531,0,36.150303,87.378456,0,0,0,27.133842,7.7675405,0.78836751,0.4714115,0.10384963,0.21163246,0.52858847,0.10778283,264.95151,158.43015,34.901382,71.124619,177.64597,36.223236,0.5,1,3.2520001,-3.2520001,0.18942189,0.20910209,0.69805419,0.29274452,0.1403143,0.30194581,0.70725548,0.16163151,234.59933,98.384438,47.156284,101.47678,237.69168,54.320488,7,0,1,0.18942189,0.20910209,0.2857143,2.7451999,25.385227,13.641881,54.193081,18.439579,0,3.185575,0,88.215919,94.342026,66.652031,8.3522797,47.724434,28.509541,0,9.6542244,0,182.55795,28.957146,66.652031,57.610001,0.45371634,5.3923173,3.6398664,8.433629,336.07611,426.37366,27.133842,0,0,0,247.86841,25.899061,40.700764,291.39099,1204,24,94,0.4626435,0,0.17405429,0,0.1,0,0,0,0,0,0,0.73669779,1,positive
862,o1c(-c2ccccc2)c(O)nc1N,pemoline,Source Mulliner,24.978344,1,1,0,0,2,0,11,0,21,2,4,13,6,35.709339,1.7004448,0,0,9,0,0,8,0,2,2,0,0,1.9358003,-2.1697884,-0.71006554,0.70264429,2.2117858,-2.3019323,-0.65088665,0.78630418,2.3945336,-1.8461431,-0.5390957,0.87347162,2.5161111,11.321656,1,0.071428575,11,22,0,14,2,1,0.071428575,11,0,9.2591486,6.766777,4.8867512,5.8449349,6.2708569,3.7784274,2.4106836,3.4831634,0,0,0.78068721,7,0,-0.78558207,-0.44729832,0.087531529,2.137027,-1.3347169,-0.30147758,0.17044558,2.3053544,-0.43064049,-0.23668961,0.21811976,2.4289343,9.5510206,4.0221605,2.0833333,6.45082,2.6169817,1.3127087,1.2985907,4,3,1,0,1.334,-2.8665199,4.8128161,1,1,11,1,2,1,0,2.9909999,-2.9909999,1.4812218,-1.4812218,0.18424736,0.28647289,2.2085397,21.326929,17.238026,8.458519,23.273705,17.440542,0,0,61.274521,0,5.6825762,0,6.6511192,10.271297,0.66842282,0.48254934,0.097352743,0.33157718,0.51745069,0.23422445,116.18911,83.879509,16.922417,57.636662,89.946259,40.714245,0.42857143,0.75,2.9909999,-2.9909999,0.18789703,0.29555333,0.53656316,0.48254934,0.13004395,0.46343681,0.51745069,0.33339286,93.268509,83.879509,22.604992,80.557266,89.946259,57.952271,4,0,2,0.18789703,0.29555333,1,1.6294,58.282413,16.78553,0,0,0,9.5073462,0,96.850319,0,9.4057665,4.80162,9.5073462,42.170757,0,4.8146005,13.225562,121.11311,0,0,72.279999,0.64772749,4.8073549,2.5552967,7.0959506,173.82578,225.66655,5.6825762,0,0,17.742489,81.251015,41.352348,36.991985,176.175,239,16,66,0.35888982,0,0.025017234,0,0,0,0,0,0,0,0,0.38390705,1,positive
863,S(=O)(=O)(N)c1cc2S(=O)(=O)NC(Nc2cc1C(F)(F)F)CCCCC,penflutizide,Source Mulliner,48.861275,0,0,2,4,4,0,6,0,43,3,7,25,15,90.655243,2.1082616,0,0,13,0,3,18,0,3,4,0,2,2.194886,-2.7147865,-0.4056516,0.4842667,2.6552458,-2.7904043,-0.36492643,0.5513773,2.7467055,-2.4342246,-0.25381684,0.61603785,2.9527781,36.898727,5,0.1923077,6,44,0,26,7,6,0.23076923,38,0,19.043606,14.854204,8.0604782,8.6293917,11.359339,10.458576,4.5200558,5.2036901,1,1,0.9558903,12,0,-0.88875872,-0.37042594,-0.0028964535,2.7318769,-1.3483032,-0.35870889,0.19804871,2.760287,-0.53123236,-0.175152,0.12310926,2.9807703,21.301775,7.5526471,5.0416665,20.971233,7.4304528,4.9576044,6.2330303,7,4,1,0,2.2077601,-4.4066901,8.706501,0,1,11,1,2,5,0,6.8429999,-6.8429999,2.2284875,-2.2284875,0.19145294,0.17195301,92.864792,17.149784,22.360512,2.2085397,0,0,17.414705,20.873917,53.552929,34.546043,44.769657,32.016521,0,0.13689101,0.8533029,0.55016011,0.095158204,0.14669712,0.44983989,0.051538914,288.32617,185.89597,32.153416,49.568119,151.99834,17.414705,0.5,1,6.8429999,-6.8429999,0.21145697,0.14291978,0.4588874,0.43373525,0.32989344,0.5411126,0.56626475,0.21121915,155.05544,146.55667,111.46912,182.83885,191.33763,71.369743,6,0,2,0.21145697,0.14291978,1,2.2744999,47.69643,114.35413,16.834627,0,3.185575,3.1014678,7.7595162,35.286369,75.473625,80.963104,8.4808397,96.343376,44.880341,27.265982,6.7387161,52.058933,110.75999,0,46.607502,118.36,0.41335541,5.7004399,3.2960896,9.0093241,337.89429,419.95404,64.033043,0,0,33.892902,186.30812,31.401779,97.925949,401.42999,1428,42,134,0.082130767,0,0.2782205,0,0,0,0,0,0,0,0,0.36035126,1,positive
864,S(CC[C@H](NC(=O)[C@@H](NC(=O)CCNC(OC(C)(C)C)=O)Cc1c2c([nH]c1)cccc2)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N)C,pentagastrin,Source Mulliner,115.61086,0,0,3,5,8,0,15,0,103,9,17,54,31,172.65819,1.6762931,0,0,37,0,0,49,0,7,9,0,1,1.7082987,-2.6181948,-0.5252865,0.5365814,2.649055,-2.8627315,-0.45692933,0.64351362,2.6143303,-2.3712423,-0.32852304,0.70108664,2.9056339,67.769142,20,0.35714287,16,105,7,56,7,27,0.48214287,82,0,39.837925,31.547947,23.032652,25.181068,25.554771,18.715715,10.978617,13.307228,4,0,0.77022505,23,0,-0.86279416,-0.39000916,0.061824016,2.9711559,-1.3706768,-0.36285016,0.13823614,2.9102306,-0.52581406,-0.21605732,0.19305076,3.2224622,48.369259,24.811634,18.21958,36.878582,18.814898,13.764463,12.849384,16,9,0,3,1.597,-6.6923699,20.509974,0,1,16,0,3,21,4,12.108,-12.109,5.8024073,-5.8024073,0.062247947,0.063445106,175.85031,68.416718,12.583842,68.952103,75.071831,14.708499,19.199511,113.01744,98.03923,0,19.760618,13.566921,83.905281,15.240005,0.71516311,0.44137746,0.14481618,0.28483689,0.55862254,0.1400207,556.62024,343.52951,112.7122,221.69205,434.78281,108.97984,0.47826087,0.91666669,12.108,-12.109,0.064420216,0.066066563,0.50637931,0.34753737,0.19154502,0.49362069,0.6524626,0.30207568,394.12125,270.49261,149.08185,384.19107,507.8197,235.10922,12,0,3,0.064420216,0.066066563,1,1.5201401,122.95094,41.356018,186.8866,61.058369,6.37115,69.427986,0,180.72012,56.605217,156.0598,20.31724,178.0354,0,132.2245,22.299025,37.614288,270.34503,77.02916,163.88876,250.91,0.23494832,6.8073549,4.2719874,11.256122,778.31232,996.98779,81.401527,0,0,51.837948,459.19635,101.15942,160.37331,767.90497,13249,76,264,0.15768723,0,0.87095541,1,0.2,0,3,1,3,1,3,5.2286425,0,negative
865,O1[C@@H]2[C@]34CCN([C@H](Cc5c3c1c(O)cc5)[C@]4(NCCCCC)C=CC2=O)C,pentamorphone,Source Mulliner,61.996204,0,0,2,3,5,0,6,0,55,2,7,27,21,78.506462,1.4273902,0,0,22,0,0,28,0,2,3,0,0,1.5834916,-2.8820946,-0.54660922,0.6248036,2.8987417,-3.0114481,-0.47661963,0.68400604,2.821245,-2.6179132,-0.33689988,0.82167417,3.1543822,36.123795,5,0.16129032,6,59,2,31,7,5,0.16129032,51,0,18.81119,16.124773,13.913849,14.819627,13.048496,10.252605,7.7598543,8.9048138,4,0,0.71855438,11,0,-0.85420644,-0.41358736,0.0064627291,3.2146394,-1.1548436,-0.31493226,0.061210971,3.2117548,-0.53112054,-0.20978408,0.17721237,3.4645391,18.992716,6.7680135,2.3996155,16.237509,5.7495041,2.0288908,3.4576898,5,2,1,0,2.7550001,-3.75104,10.300452,0,1,22,1,5,5,1,4.1859999,-4.1869998,2.0482149,-2.0482149,0.10615183,0.17442591,92.71907,21.326929,30.440981,8.458519,10.324173,0,0,104.65417,60.66011,0,0,0,13.566921,10.408187,0.90271336,0.53690124,0.068003096,0.097286627,0.46309879,0.029283527,318.25977,189.28938,23.975109,34.299282,163.26967,10.324173,0.45454547,0.83333331,4.1859999,-4.1869998,0.11825132,0.21495104,0.6559273,0.21957117,0.10276296,0.3440727,0.78042883,0.24130973,231.25311,77.411804,36.230011,121.30595,275.14725,85.075935,6,1,5,0.11825132,0.21495104,0,2.30867,54.395866,8.8119249,34.312836,36.879158,6.37115,51.765594,0,70.572739,75.473625,43.81287,10.33455,23.862217,39.50943,18.01075,27.308624,0,164.91476,42.566769,66.223206,61.799999,0.41972107,5.9541965,3.1019464,9.2605991,352.55905,512.80322,16.070677,0,0,0,282.67557,8.458519,35.320175,368.47699,1518,62,160,0.1497381,0,0.3057543,0,0.3,0,0,0,0,0,0,0.75549239,0,negative
866,N1=NN=NN=CC=C1,pentazocine,Source Chen,12.780379,0,0,1,1,5,0,0,0,11,0,5,8,2,16.934332,1.5394847,0,0,3,0,0,3,0,5,0,0,0,2.0645161,-1.9912201,-0.65251321,0.67526084,2.0051022,-1.9540901,-0.52498448,0.79898387,2.0839064,-1.6834477,-0.45846996,0.87981015,2.3231585,4.5996208,0,0,0,11,4,8,1,0,0,7,0,5.6568542,3.9681187,1.7320508,2.1213202,4,1.9830644,0.66666669,1,0,0,0.88548303,4,0,-0.71431476,-0.41847545,0.07244999,1.6494658,-0.76568329,-0.28050217,0.16031617,1.7644804,-0.40129554,-0.19616023,0.22365463,1.9482139,6.125,3.9375,2.8125,3.504384,2.0391841,1.331134,0.89326048,5,0,1,0,-3.329,-0.44194999,2.6366923,0,1,8,1,1,0,0,0,0,0.34095562,-0.34095562,0.24896164,0.39982295,0,46.287991,0,0,0,0,0,51.733414,0,18.842079,0,0,0,0,1,0.60391402,0,0,0.39608601,0,116.86348,70.575493,0,0,46.287991,0,0,0,0,0,0,0,1,0,0,0,1,0,116.86348,0,0,0,116.86348,0,4,0,1,0,0,0.375,1.3189,0,0,17.214357,0,0,82.947472,0,34.85754,0,0,2.7344,0,82.947472,0,0,0,34.85754,0,17.214357,61.799999,0.8112781,4,1.9502121,5.6556392,116.86348,123.20055,58.320587,0,0,0,36.108002,20.299505,58.320587,109.092,64,8,32,0.18051577,0,0.0078457193,0,0,0,0,0,1,0,0,1.1883615,0,negative
867,S(OC1C(OS(O)(=O)=O)C(OCC1OC1OCC(O)C(OS(O)(=O)=O)C1OS(O)(=O)=O)O)(O)(=O)=O,pentosan polysulfate,Source Mulliner,58.044273,0,0,3,5,21,0,0,0,53,14,35,35,8,95.063187,1.793645,0,0,10,0,0,18,0,0,21,0,4,2.3619804,-2.7365766,-0.63754886,0.70479429,2.8048499,-2.9120612,-0.72029781,0.62043762,2.6195469,-2.5312862,-0.50705415,0.80822861,3.0029707,58.993725,10,0.27777779,0,54,0,36,5,10,0.27777779,54,0,26.982763,19.739,6.0330157,6.0330157,15.651397,13.986753,2.8164966,2.8164966,8,8,1.1876922,12,0,-0.7840054,-0.41130322,0.11258526,2.8725193,-0.93993986,-0.54562801,0.069793262,2.7424765,-0.52235484,-0.20761766,0.18648204,3.0792146,31.219135,11.396122,10.349584,37,13.573407,12.370987,14.34903,21,6,0,3,-5.91504,-0.77296001,9.7669067,0,1,12,0,2,14,5,12.828,-12.832,3.9262006,-3.9262006,0.068380639,0.09904898,17.061544,73.835533,60.916405,22.309816,20.648346,66.051071,0,0,128.06609,0,19.780388,40.835526,0,23.046349,0.68134391,0.44805393,0.13518512,0.31865612,0.5519461,0.18347099,321.96979,211.72835,63.881874,150.58128,260.82272,86.699417,0.5,1,12.828,-12.832,0.12995011,0.05330424,0.10831556,0.44805393,0.44805393,0.89168441,0.5519461,0.44363052,51.184631,211.72835,211.72835,421.36642,260.82272,209.63808,6,1,2,0.12995011,0.05330424,1,-7.0734,142.49347,192.68675,164.19434,41.852516,0,0,0,0,0,0,9.6625004,259.86807,142.49347,0,55.864899,0,0,41.852516,41.148121,322.54999,0.32256484,6.1699252,3.474793,10.024211,472.55106,507.28381,27.291656,0,0,0,94.868065,95.468063,246.52464,602.49701,3488,52,186,0.31886125,0,0.18603392,0,0,0,0,0,0,0,0,0.50489515,0,negative
868,O=C1N(C=C(C=C1c1ccccc1C#N)c1ncccc1)c1ccccc1,perampanel,Source Mulliner,54.583897,0,0,2,3,3,0,18,0,42,0,3,27,21,59.07716,1.406599,0,0,23,0,0,15,0,3,1,0,0,1.5399218,-2.3700969,-0.5933004,0.64928472,2.3543003,-2.3633313,-0.48793527,0.75560749,2.4459741,-2.0032141,-0.44278362,0.81510305,2.7127171,21.316105,3,0.1,18,45,3,30,1,4,0.13333334,23,1,18.639618,14.410143,12.660254,15.355161,13.275188,8.5076838,6.8927345,10.007568,0,0,0.71202922,10,0,-0.80428976,-0.40668318,0.0718401,2.5667057,-0.95833492,-0.28854027,0.15124899,2.6816094,-0.404351,-0.19823337,0.17574684,2.8914621,20.280001,9.6668653,4.6094184,12.619901,5.8942256,2.7680511,2.7549832,4,0,1,0,3.5829999,-5.2089,10.591913,0,1,24,1,4,4,0,4.066,-4.066,1.6459458,-1.6459458,0.16010641,0.1719688,46.817001,93.188385,0,0,0,12.949531,0,73.529427,85.784325,0,17.742489,0,19.249496,0,0.90780801,0.56206083,0.055114988,0.092191972,0.43793917,0.03707698,317.06161,196.30574,19.249496,32.199028,152.95493,12.949531,0.40000001,0.66666669,4.066,-4.066,0.15150024,0.15248401,0.77970445,0.62265456,0.10591513,0.22029556,0.37734547,0.11438044,272.32007,217.46873,36.991985,76.940575,131.79193,39.948589,6,0,4,0.15150024,0.15248401,1,4.4245839,3.1243138,22.044313,23.862217,47.661102,9.1278973,0,0,270.16125,0,2.7567475,10.5276,23.862217,47.844887,3.1243138,25.729645,9.1278973,263.7901,5.2587838,0,56.990002,0.41024774,5.9068904,3.1875925,9.267539,349.26065,490.70035,36.991985,0,0,0,268.34271,33.249039,36.991985,349.39301,1704,45,142,0.099023499,0,0.44065943,0,0.5,1,1,0,0,0,1,2.0396829,1,positive
869,FC(F)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F,perflexane lipid microspheres,Source Mulliner,18.358,0,0,2,2,0,0,0,0,20,0,0,20,20,17.625818,0.88129091,0,0,6,0,14,0,0,0,0,0,0,6.0827532,-2.3726091,-0.19188426,-0.16480438,2.8985989,-2.6910799,0.42019999,0.42019999,2.5850739,-2.3842721,0.1108,0.1108,2.8524899,16.841999,3,0.15789473,0,19,0,19,7,5,0.2631579,19,0,17,8.291503,3,3,8.25,3.8957512,1.25,1.25,0,0,1.6533,7,0,-0.53093594,-0.35188428,-0.3248044,2.3895047,-0.90730137,0.26019999,0.26019999,2.2895455,-0.51265603,-0.049199998,-0.049199998,2.4035254,20,4.75,2.72,17.550138,4.1378274,2.3568208,3.6309724,0,0,1,0,5.8871999,-4.56988,2.6928217,0,1,0,1,0,3,1,4.7600002,-4.7600002,2.5119276,-2.5119276,0.18326032,0.076389253,0,0,0,0,0,0,27.023788,0,0,0,166.7209,0,0,0,0.86051857,0.86051857,0,0.13948144,0.13948144,0.13948144,166.7209,166.7209,0,27.023788,27.023788,27.023788,0.42857143,0.75,4.7600002,-4.7600002,0.21428572,0.071428575,0,0.86051857,0.86051857,1,0.13948144,0.13948144,0,166.7209,166.7209,193.74469,27.023788,27.023788,4,0,0,0.21428572,0.071428575,0.40000001,4.6522002,0,22.815323,0,0,0,0,0,0,0,209.44159,3.1898,0,209.44159,22.815323,0,0,0,0,0,0,0.45294255,5.2479277,2.6643369,8.4134989,193.74469,204.46259,0,0,0,0,193.74469,0,0,338.03799,676,45,110,0.47018841,0,0.0022134564,0,0,0,0,0,0,0,0,0.47240186,0,negative
870,FC(F)(C(F)(F)F)C(F)(F)F,perflutren,Source Mulliner_Chen,9.7360001,1,1,0,0,0,0,0,0,11,0,0,11,11,9.2988605,0.84535092,0,0,3,0,8,0,0,0,0,0,0,4.7484088,-2.2104843,-0.17900121,-0.16472349,2.7351174,-2.4890473,0.42019999,0.42019999,2.457417,-2.226712,0.1108,0.1108,2.6754718,9.6239996,0,0,0,10,0,10,4,2,0.2,10,0,9.5,4.523716,1.5,1.5,4.5,2.011858,0.5,0.5,0,0,1.6739169,4,0,-0.50401789,-0.33900121,-0.32472348,1.9756826,-0.87237608,0.26019999,0.26019999,1.9045482,-0.50855893,-0.049199998,-0.049199998,1.9743217,11,2.5,1.9753087,9.5617256,2.1397312,1.6674129,1.8599565,0,0,1,0,2.8334401,-2.4598601,1.4567618,0,1,0,1,0,0,0,0,0,1.3606211,-1.3606211,0.34049785,0.13680522,0,0,0,0,0,0,20.3242,0,0,0,95.269089,0,0,0,0.82417488,0.82417488,0,0.17582509,0.17582509,0.17582509,95.269089,95.269089,0,20.3242,20.3242,20.3242,0.5,1,0,0,0,0,1,0,0,0,1,0,115.59328,0,0,0,115.59328,0,2,0,0,0,0,1,2.7463,0,17.343105,0,0,0,0,0,0,0,119.68091,1.7057,0,119.68091,17.343105,0,0,0,0,0,0,0.64681429,4.321928,1.9292524,6.664022,115.59328,112.32157,0,0,0,0,115.59328,0,0,188.017,136,18,56,0.46558252,0,0.0010503555,0,0,0,0,0,0,0,0,0.46663287,0,negative
871,S1C2N(C(=O)C2NC(=O)C(N)C=2CC=CCC=2)C(C(O)=O)=C(OC)C1,pheneticillin,Source Mulliner,51.039066,0,0,3,5,6,0,0,0,44,4,10,25,14,79.139839,1.7986327,0,0,16,0,0,19,0,3,5,0,1,1.5947502,-2.6831379,-0.59103799,0.60493863,2.7372184,-2.9092069,-0.54682791,0.61828732,2.6051841,-2.4027147,-0.42240176,0.75536793,3.0142457,29.820932,5,0.18518518,0,46,6,27,3,6,0.22222222,40,0,18.137465,14.414937,9.5854216,10.438793,11.951596,8.8521233,4.2532187,5.2247448,3,3,0.83173645,13,0,-0.82386023,-0.45281184,0.06492845,2.6362405,-1.3637127,-0.41794121,0.10339044,2.5924604,-0.52927822,-0.23690106,0.21120882,2.9041479,19.753086,8.3471403,3.8399999,16.276581,6.8192348,3.1169572,4.4397531,8,4,1,0,-0.55400002,-2.59232,9.1715708,0,1,15,1,3,5,0,6.4039998,-6.4039998,2.8644776,-2.8644776,0.10829209,0.1218758,61.267349,46.846992,35.351521,8.6190128,23.273705,12.949531,14.708499,19.611166,36.764713,19.760618,0,0,40.700764,17.059307,0.67738926,0.39742157,0.17143904,0.32261074,0.6025784,0.15117168,228.22137,133.89656,57.760071,108.6918,203.0166,50.931732,0.46153846,0.85714287,6.4039998,-6.4039998,0.1102436,0.15459087,0.23489393,0.37087438,0.34576842,0.76510608,0.62912565,0.41933763,79.138863,124.95246,116.49394,257.77432,211.96071,141.28038,7,0,3,0.1102436,0.15459087,1,-0.067400001,50.90794,21.387344,92.897598,42.61879,0,46.569618,0,52.929554,37.736813,32.21954,9.11269,82.58654,3.1243138,43.395977,21.496815,32.897186,90.666367,35.496597,67.603409,121.96,0.42433795,5.7548876,3.4414315,8.9877377,336.91318,439.33389,29.637598,0,0,5.6825762,191.68741,40.607563,80.196503,365.41,1548,41,132,0.077136263,0,0.36441678,0,0,0,0,0,0,0,0,0.44155306,0,negative
872,N(=C(\NCCc1ccccc1)/N)/C(N)=N,phenformin,Source Mulliner,33.101894,0,0,1,3,2,0,6,0,30,4,6,15,8,43.774437,1.4591479,0,0,10,0,0,15,0,5,0,0,0,2.0040755,-2.5094445,-0.66791207,0.69606096,2.4397473,-2.7232144,-0.56767505,0.75528497,2.4227638,-2.2215624,-0.48648903,0.85764152,2.7225599,17.058105,4,0.26666668,6,30,2,15,4,5,0.33333334,22,0,11.096012,8.4028788,5.8009648,6.6817985,7.1815405,4.642354,2.7642369,3.7247448,0,0,0.70902175,10,0,-0.84841257,-0.41114357,0.098982871,2.2666149,-1.3771688,-0.3158237,0.17338593,2.3043194,-0.50576109,-0.20614849,0.20464648,2.5514262,13.066667,7.3024693,6.2222223,8.5449286,4.6134653,3.8203349,2.6281154,5,6,1,1,1.17,-2.16974,5.8827229,0,1,8,1,1,5,1,4.9239998,-4.9239998,1.897866,-1.897866,0.11432379,0.19474779,30.253868,21.326929,0,67.395653,15.681574,0,0,10.909853,61.274521,0,5.6825762,0,12.196804,13.43913,0.8265143,0.43459225,0.10764123,0.17348568,0.56540775,0.065844454,196.8434,103.50288,25.635935,41.317509,134.65802,15.681574,0.5,1,4.9239998,-4.9239998,0.1443948,0.17262389,0.46427789,0.39805681,0.13150148,0.53572208,0.60194319,0.40422061,110.57285,94.801567,31.31851,127.58806,143.35934,96.269554,5,0,1,0.1443948,0.17262389,1,0.026839999,83.805122,3.7981856,0,18.439579,3.185575,35.653934,0,119.88789,0,0,6.16852,0,16.78553,49.682716,3.185575,65.794373,107.08433,22.237764,0,100.28,0.56650949,4.9068904,3.162354,7.45719,238.1609,289.50452,5.6825762,0,0,41.167557,117.35902,31.363148,64.592621,205.265,450,15,66,0.076782465,0,0.12728691,0,0,0,0,0,0,0,0,0.20406938,0,negative
873,O(CC(NN)C)c1ccccc1,phenoxypropazine,Source Mulliner_Chen,28.177101,1,0,0,1,3,0,6,0,26,2,5,12,9,38.379139,1.4761207,0,0,9,0,0,14,0,2,1,0,0,2.0617054,-2.5806327,-0.59041458,0.61616063,2.5314841,-2.8275623,-0.51277411,0.69694608,2.4530022,-2.3241017,-0.43456432,0.75927287,2.7744021,15.900898,4,0.33333334,6,26,0,12,5,4,0.33333334,20,0,8.8115549,7.1568069,5.6712084,6.3973413,5.8256984,3.9664316,2.8962822,3.8020952,1,1,0.68414712,8,0,-0.87047595,-0.36542186,0.075091936,2.2302992,-1.4443928,-0.32640627,0.14864537,2.2901199,-0.51781648,-0.21008958,0.16176035,2.4851072,10.083333,5.6122451,4,8.1382713,4.4325809,3.1056402,3.0061288,3,3,1,0,1.053,-1.43376,4.9252968,1,1,6,1,1,4,0,0,0,1.1573582,-1.1573582,0.12155839,0.29646948,20.207504,53.267513,25.857038,0,0,0,0,43.257484,36.764713,0,0,0,14.264937,2.503756,0.9144991,0.49352148,0.085500926,0.085500926,0.50647849,0,179.35425,96.790894,16.768694,16.768694,99.332062,0,0.5,1,0,0,0,0,1,0,0,0,1,0,196.12296,0,0,0,196.12296,0,4,1,1,0,0,1,0.91720003,61.662781,0,3.9819686,20.926258,0,0,0,88.215919,0,38.569443,4.87221,0,10.999887,17.888229,9.2253971,32.774666,88.215919,20.926258,33.326015,47.279999,0.65002245,4.5849624,2.786916,6.8152671,196.12296,242.96529,2.503756,0,0,0,145.66747,0,33.40575,166.224,226,12,52,0.13792187,0,0.040646482,0,0,0,0,0,0,0,0,0.17856835,1,positive
874,P(OCC(N)C(O)=O)(OCC(OC(=O)CCC)COC(=O)CC)(O)=O,phosphatidylserine,Source Mulliner,51.633034,0,0,3,5,9,0,0,0,49,5,14,25,10,83.756683,1.7093201,0,0,13,0,0,24,0,1,10,1,0,4.4915409,-2.5563805,-0.45653206,0.39863589,2.6167297,-2.7575397,-0.46451426,0.35709909,2.6108193,-2.338202,-0.26820192,0.51702505,2.834667,44.552967,13,0.54166669,0,48,3,24,10,15,0.625,45,0,19.457819,14.976746,8.8973408,9.1293917,11.607391,9.0571966,4.1347404,4.2887883,3,3,0.8662082,13,0,-0.80720949,-0.41906044,0.048918884,2.524132,-1.3634822,-0.34356701,0.023729295,2.4956915,-0.52519834,-0.21942784,0.13997746,2.7326033,25,13.211238,12.906667,23.918669,12.615676,12.307232,12.070007,11,4,1,1,-3.7302499,-0.95778,8.828373,0,1,0,0,0,13,2,6.7839999,-6.783,3.1575215,-3.1575215,0.13109148,0.10453353,85.648804,61.915424,25.288916,10.324173,10.324173,44.125496,18.713068,8.701313,37.495354,15.729136,0,0,59.962463,19.426172,0.61637205,0.3553699,0.19964224,0.38362795,0.64463007,0.1839857,245.10312,141.31444,79.388634,152.55138,256.34006,73.162743,0.46153846,0.85714287,6.7839999,-6.783,0.22317217,0.14595312,0.37446329,0.23919702,0.23919702,0.62553668,0.76080298,0.38633966,148.90701,95.117767,95.117767,248.74748,302.53671,153.6297,7,0,0,0.22317217,0.14595312,1,-0.8732,76.637924,23.236393,117.8803,88.164001,0,0,0,0,56.605217,83.34687,8.2692003,129.86345,21.306969,25.385227,10.450618,32.897186,56.605217,86.015167,83.34687,171.67999,0.39080217,5.5849624,3.5712872,9.0022898,397.65448,444.81915,36.465786,0,0,0,187.57588,67.846077,112.80039,385.306,1752,30,110,0.14800492,0,0.081252217,0,0,0,1,0,0,0,0,1.2292571,0,negative
875,s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(O)=O)cc1,phthalylsulfathiazole,Source Mulliner,51.698311,0,0,3,5,6,0,17,0,40,4,10,27,15,76.920013,1.9230003,0,0,17,0,0,13,0,3,5,0,2,1.4577024,-2.3170505,-0.63095629,0.69381791,2.4236329,-2.4237726,-0.5506146,0.75313979,2.4140878,-1.9828629,-0.47406802,0.85431087,2.7705681,27.523691,6,0.20689656,17,42,2,29,3,7,0.24137931,23,0,19.440947,15.250413,9.2735023,11.112519,12.86501,9.8899355,4.4820509,6.4494896,0,0,0.8767885,14,0,-0.9009195,-0.4715547,0.11997812,2.4470499,-0.9932515,-0.38952774,0.18333979,2.5102937,-0.4037756,-0.21605732,0.24851678,2.7459021,21.702734,9.6668653,5.7577853,16.996078,7.4945102,4.4305439,4.7176771,8,3,1,0,2.2639999,-4.45748,10.250054,0,1,17,1,3,5,0,6.3049998,-6.3049998,2.5119376,-2.5119376,0.11924258,0.17961878,35.474747,51.424568,0,38.485241,10.324173,31.842632,0,62.186241,41.255722,48.777012,0,0,27.133842,13.587008,0.77007025,0.53521371,0.11295935,0.22992977,0.46478629,0.11697042,277.60352,192.93982,40.720848,82.88765,167.55136,42.166805,0.5,1,6.3049998,-6.3049998,0.2295004,0.11165742,0.57347262,0.58665043,0.20878984,0.42652738,0.41334957,0.21773754,206.73183,211.48232,75.266891,153.75935,149.00887,78.492462,7,0,3,0.2295004,0.11165742,1,2.8943999,0,112.37721,6.6407428,25.385227,54.095581,1.5507339,0,174.17584,0,34.535183,10.0719,95.896118,16.78553,26.935961,6.37115,37.673241,174.17584,13.004248,37.91843,125.46,0.40063059,5.8579812,3.6635656,9.1857948,360.49118,460.13263,51.266022,0,0,13.757783,199.61388,50.930264,92.157646,403.439,2075,40,140,0.15193057,0,0.22805814,0,0.2,0,0,0,0,0,0,0.57998872,1,positive
876,Oc1c2c(cccc2)c(O)c(\C=C\C(=C\CC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)c1C,phytonadione,Source Mulliner,86.836479,0,0,2,3,2,0,10,0,79,2,4,33,31,88.334747,1.1181613,0,0,31,0,0,46,0,0,2,0,0,1.5782248,-2.7823441,-0.54650503,0.59990942,2.7120683,-2.6390646,-0.44611198,0.66000283,2.857373,-2.5270965,-0.41004923,0.72109467,2.9688139,50.287521,13,0.38235295,11,80,2,34,14,13,0.38235295,67,0,24.380104,21.824783,20.930357,22.380104,15.701285,12.982814,12.5356,14.546584,2,0,0.62672973,21,0,-0.80657643,-0.36433631,0.060637385,2.8798718,-0.76275796,-0.22515316,0.092041813,3.0321441,-0.53837425,-0.18559876,0.16687053,3.1219535,29.231834,15.186172,9.876543,24.567261,12.690092,8.2188997,9.4472971,2,2,1,1,10.399,-12.48917,14.173738,0,1,13,0,2,13,3,2.562,-2.562,2.0478389,-2.0478389,0.10614234,0.17527889,164.4449,46.774742,0,0,20.648346,0,0,57.106522,215.19145,0,0,0,0,15.535081,0.93037647,0.5538435,0.02989234,0.069623537,0.44615647,0.039731197,483.51761,287.83307,15.535081,36.183426,231.86798,20.648346,0.47619048,0.90909094,2.562,-2.562,0.17564403,0.20765027,0.9067958,0.20345637,0.053473022,0.093204215,0.79654366,0.039731197,471.26273,105.73649,27.789984,48.438332,413.96457,20.648346,11,0,2,0.17564403,0.20765027,0,9.5679197,50.770454,0,0,0,19.603539,3.185575,0,111.00504,168.59042,210.44295,14.49076,0,50.770454,13.232388,20.043581,5.1459289,256.80634,17.643185,199.95609,40.459999,0.33706582,6.0874629,4.189765,9.7345037,519.70105,719.14093,0,0,0,0,448.16348,0,27.133842,450.707,4278,48,158,0.42886558,0,0.72473258,1,0.7,1,1,0,2,1,3,4.8535981,1,positive
877,Clc1ccc(OC(C(OCCNC(=O)c2cccnc2)=O)(C)C)cc1,picafibrate,Source Mulliner,51.937065,0,0,2,3,4,0,12,0,44,1,5,25,17,74.445717,1.6919482,0,0,18,1,0,19,0,2,4,0,0,1.6187357,-2.535105,-0.58148944,0.63926607,2.5928574,-2.6936765,-0.51816702,0.71212536,2.5322902,-2.3112013,-0.4358696,0.79507804,2.805845,28.918934,7,0.26923078,12,45,2,26,4,9,0.34615386,31,0,18.286245,14.747116,11.033015,12.457819,11.881847,8.0615778,5.0653839,6.5714984,0,0,0.78582662,16,0,-0.82986671,-0.37271327,0.057710163,2.4816496,-1.1614263,-0.26874816,0.15958035,2.5037301,-0.51634771,-0.21075925,0.19089776,2.72474,21.301775,10.364081,7.2600002,16.658247,8.0160837,5.5689921,5.3413558,6,1,1,0,2.5257399,-3.91447,9.6967306,0,1,12,1,2,7,0,4.3590002,-4.3600001,2.1493647,-2.1493647,0.13697416,0.16271503,76.796219,76.802986,0,8.6190128,0,27.65803,0,111.02478,29.581947,0,0,0,32.816418,5.1444035,0.82190269,0.48465341,0.10303015,0.17809732,0.51534659,0.075067163,302.82495,178.56755,37.960819,65.618851,189.87625,27.65803,0.5,1,4.3590002,-4.3600001,0.15118146,0.16743119,0.72212458,0.38288659,0.10303015,0.27787545,0.61711341,0.17484529,266.06232,141.07219,37.960819,102.38148,227.3716,64.420662,8,0,2,0.15118146,0.16743119,1,2.8656001,29.010639,29.789778,34.862103,39.365837,27.047791,0,3.5006065,140.28783,0,111.04411,9.3688202,58.724319,27.785418,18.01075,11.929609,0,140.28783,52.370083,105.80067,77.519997,0.41335541,5.7004399,3.7522781,8.9487972,368.44379,461.69598,35.320175,0,0,5.6825762,281.39362,30.161787,41.00275,362.81299,1840,34,122,0.030097855,0,0.1032511,0,0.4,0,0,0,0,0,0,0.53334898,1,positive
878,O1C2C3OC(=O)C45OC4CC(O)(C(C2C(O)(C)C)C1=O)C35C,picrotoxin,Source Mulliner,44.016273,0,0,2,2,5,0,0,0,40,2,7,22,13,59.563629,1.4890908,0,0,15,0,0,18,0,0,7,0,0,1.728422,-2.7982101,-0.56138748,0.50590879,3.1049254,-2.9091837,-0.58751851,0.49034166,2.9647593,-2.5990605,-0.37385881,0.61744982,3.2960494,27.341726,1,0.03846154,0,44,2,26,4,1,0.03846154,42,0,15.869879,12.529527,9.5938578,9.748559,10.088006,7.6301184,5.4551773,5.5385108,8,8,0.85662091,7,0,-0.80220622,-0.43675539,0.021241672,3.1658001,-0.91471815,-0.41799161,-0.0089250831,3.0786014,-0.53749645,-0.25096467,0.11836464,3.3583248,14.352071,3.4985423,1.1302795,13.174295,3.1977277,1.0298965,1.9149004,7,2,1,0,-0.43599999,-1.85574,6.9451585,1,1,18,1,5,1,1,3.7030001,-3.7030001,2.393014,-2.393014,0.12456484,0.16244537,64.151329,12.796158,14.714787,0,20.648346,29.416998,0,37.495354,18.747677,0,0,0,27.133842,23.046349,0.59602982,0.42886505,0.20221648,0.40397015,0.57113492,0.20175368,147.9053,106.42323,50.180191,100.24554,141.72762,50.065342,0.42857143,0.75,3.7030001,-3.7030001,0.19443694,0.18363489,0.55649799,0.2219824,0.20221648,0.44350198,0.77801758,0.2412855,138.09544,55.085121,50.180191,110.05539,193.06572,59.875202,4,1,5,0.19443694,0.18363489,0,-0.86720002,50.770454,15.490929,100.13004,0,8.8215923,0,0,0,18.868406,99.978043,6.8315601,80.724098,50.770454,8.8215923,19.405949,0,18.868406,15.490929,99.978043,105.59,0.49213955,5.7004399,2.6079466,8.6970949,248.15085,362.23959,29.637598,0,0,0,133.82648,34.424511,56.771439,310.302,787,54,150,0.29351619,0,0.073147222,0,0,0,0,0,0,0,0,0.36666343,0,negative
879,S1c2c(N(c3ncccc13)C(OCCOCCN1CCCCC1)=O)cccc2,pipazethate,Source Mulliner,62.235825,0,0,3,4,4,0,12,0,53,0,4,28,20,85.73494,1.6176404,0,0,21,0,0,25,0,3,3,0,1,1.2096586,-2.7824926,-0.57900435,0.62829071,2.6939216,-2.8081813,-0.46629742,0.73651832,2.7390275,-2.5121903,-0.41447282,0.78532779,2.9583611,39.680176,7,0.22580644,12,56,1,31,6,8,0.25806451,43,0,19.183588,16.696543,12.905413,14.200459,13.8265,10.63302,6.032692,7.3914113,0,0,0.75102711,15,0,-0.85242599,-0.40285468,0.05746774,2.6344693,-0.9584766,-0.25853011,0.15198109,2.6986403,-0.52520555,-0.18097906,0.1770618,2.8950582,21.240376,10.857822,5.5867767,17.785517,9.0287075,4.6226802,5.7350082,6,0,1,0,3.0827401,-3.8335099,11.198841,0,1,22,1,4,8,0,4.388,-4.3870001,2.1890838,-2.1890838,0.17059864,0.17186317,85.307472,111.18805,0,11.190562,0,0,19.199511,92.806892,52.971741,0,0,19.249496,2.503756,2.503756,0.89051598,0.42838636,0.061112903,0.10948399,0.57161367,0.048371084,353.46472,170.03564,24.25701,43.45652,226.88559,19.199511,0.46666667,0.875,4.388,-4.3870001,0.17775752,0.18463643,0.59982347,0.29614705,0.11089764,0.4001765,0.70385295,0.28927886,238.08269,117.54705,44.017628,158.83855,279.37418,114.82093,8,0,4,0.17775752,0.18463643,1,4.3234,3.1243138,27.22648,21.999775,118.09751,0,3.1014678,0,123.07346,56.605217,61.166424,10.94,45.861992,19.909843,6.2257819,0,5.0846677,179.67868,125.41415,32.21954,54.900002,0.39893496,5.9541965,3.733232,9.2821131,396.92123,531.95813,21.753254,0,0,0,324.47928,32.893829,21.753254,399.51498,2358,43,144,0.02812035,0,0.75704664,1,0.8,1,1,0,1,0,2,3.5851669,0,negative
880,O=C1N(N(C(=O)C1(CCCC)CN1CCN(CC1)C)c1ccccc1)c1ccccc1,pipebuzone,Source Mulliner,71.341377,0,0,3,4,4,0,12,0,63,0,4,31,23,90.472229,1.4360671,0,0,25,0,0,32,0,4,2,0,0,1.6303198,-2.7885025,-0.56213289,0.62996864,2.7821245,-2.9064665,-0.47209102,0.69592983,2.7481928,-2.514662,-0.40250021,0.77827513,3.0320113,43.498623,7,0.20588236,12,66,2,34,7,7,0.20588236,52,0,21.846724,18.535707,15.930357,17.537323,15.064516,11.266608,7.7355809,9.6245565,0,0,0.69308704,12,0,-0.85970438,-0.38390315,0.06095105,3.0237269,-1.067979,-0.30584759,0.13718566,3.0151675,-0.5309034,-0.19295339,0.17282128,3.2780852,24.134949,10.950521,5.0865054,18.644571,8.3818903,3.8671875,5.0411854,6,0,1,0,3.971,-5.0807099,12.291067,0,1,23,1,4,9,0,4.6139998,-4.6139998,2.2873561,-2.2873561,0.11513552,0.13243125,159.80011,56.052963,0,0,0,25.899061,0,80.959618,109.67973,0,0,0,27.133842,0,0.884592,0.47390899,0.059047543,0.11540801,0.52609098,0.056360468,406.49243,217.77319,27.133842,53.032902,241.75214,25.899061,0.5,1,4.6139998,-4.6139998,0.12332033,0.17555267,0.69047797,0.32573369,0.059047543,0.30952203,0.67426634,0.25047448,317.29211,149.68288,27.133842,142.23322,309.84244,115.09937,6,0,4,0.12332033,0.17555267,1,3.4054,6.0035834,16.766195,47.724434,92.197891,0,32.897186,0,176.43184,56.605217,38.839512,12.3751,47.724434,6.2486277,6.0035834,0,5.513495,233.03706,102.71545,66.223206,47.099998,0.36875206,6.0874629,3.3128684,9.6750908,459.52533,606.78815,27.133842,0,0,0,383.71497,25.899061,27.133842,420.55698,2407,54,164,0.088256612,0,0.52410603,1,0.6,1,0,0,0,0,2,1.2123626,1,positive
881,Clc1ccc(OC(C(OCc2nc(ccc2)CO)=O)(C)C)cc1,pirifibrate,Source Mulliner,48.410275,0,0,3,4,4,0,12,0,41,1,5,23,17,67.114113,1.6369296,0,0,17,1,0,18,0,1,4,0,0,1.736167,-2.5162268,-0.60344231,0.64766139,2.5857954,-2.604372,-0.50475544,0.64367342,2.5391724,-2.2994187,-0.45390159,0.82997805,2.7954488,26.207726,6,0.25,12,42,1,24,4,7,0.29166666,29,0,16.872032,13.708731,10.455666,11.750712,10.903015,7.4580507,5.022491,6.5546613,0,0,0.7839573,14,0,-0.7813592,-0.38756427,0.024465445,2.4727685,-0.93298435,-0.26372683,0.1061574,2.5419352,-0.51382416,-0.20326121,0.19791688,2.7192142,19.326389,8.909091,6.094183,15.813047,7.2187676,4.9015355,4.9630747,5,1,1,0,2.7997401,-3.8187599,8.9628639,0,1,12,1,2,6,0,3.8889999,-3.8900001,1.9508286,-1.9508286,0.15106533,0.19935173,30.112062,98.679451,0,0,10.324173,14.708499,0,111.02478,41.836849,0,0,0,19.249496,12.775052,0.83154571,0.54585332,0.094548479,0.1684543,0.45414668,0.073905833,281.65314,184.88618,32.024548,57.05722,153.82419,25.032671,0.5,1,3.8889999,-3.8900001,0.16945229,0.17480719,0.74326205,0.43515298,0.094548479,0.25673795,0.56484705,0.16218948,251.75056,147.39082,32.024548,86.959808,191.31955,54.935257,7,0,2,0.16945229,0.17480719,1,3.6609001,36.385113,24.530994,34.862103,0,5.513495,0,3.5006065,123.50229,0,152.89662,8.6524801,34.862103,53.170643,0,14.257529,0,165.35481,7.7454643,105.80067,68.650002,0.43892586,5.5849624,3.5367839,8.7245226,338.71036,428.32306,21.753254,0,0,0,269.55261,17.212255,35.320175,335.78699,1360,32,114,0.23294604,0,0.14435583,0,0,0,0,0,0,0,0,0.37730187,1,positive
882,S1C2N(C(C(OCOC(=O)C(C)(C)C)=O)C1(C)C)C(=O)C2NC(=O)C(N)c1ccccc1,pivampicillin,Source Mulliner,69.069,0,0,2,4,5,0,6,0,61,2,7,32,18,102.52137,1.6806782,0,0,22,0,0,29,0,3,6,0,1,1.549871,-2.6487281,-0.46156782,0.44157574,2.8518679,-2.9031918,-0.39596096,0.48771551,2.755707,-2.395298,-0.27808833,0.68545091,3.1322567,43.627003,6,0.17647059,6,63,4,34,4,10,0.29411766,53,0,23.84457,19.602058,14.403259,15.438793,14.84206,11.17098,6.4373927,7.5605135,4,4,0.78671724,17,0,-0.83789992,-0.38954911,0.044178572,2.8120544,-1.3374585,-0.32208517,0.055391893,2.7656119,-0.53702706,-0.1793441,0.15431049,3.0674095,26.602076,10.318048,5.8142123,22.229616,8.5696001,4.8081923,5.9530916,9,3,1,0,2.2119999,-4.2481699,12.04438,0,1,14,0,3,7,2,6.711,-6.711,3.3040416,-3.3040416,0.087284632,0.10308987,63.980789,46.919247,31.79793,29.820286,12.949531,42.366531,0,39.703896,117.51756,19.760618,0,0,59.275196,6.7880106,0.74222863,0.51615167,0.14029746,0.25777134,0.48384836,0.1174739,349.50031,243.04527,66.06321,121.37926,227.8343,55.316059,0.47058824,0.8888889,6.711,-6.711,0.098196991,0.14751899,0.56940562,0.31708083,0.18226278,0.43059438,0.6829192,0.24833159,268.12149,149.30688,85.823822,202.7581,321.57269,116.93427,9,0,3,0.098196991,0.14751899,1,1.419,50.90794,29.132809,127.7597,22.984112,3.185575,0,0,88.215919,3.9819686,198.84961,11.80111,117.44864,3.1243138,18.01075,17.478609,32.897186,88.215919,48.992607,198.84961,128.03,0.35236704,6.0874629,3.8447433,9.6872683,470.87958,589.22693,54.267685,0,0,5.6825762,276.82816,88.632027,77.692749,463.55499,3260,51,172,0.038094133,0,0.31053191,0,0.5,1,0,0,0,0,1,0.84862602,0,negative
883,S1C2N(C(C(OCOC(=O)C(C)(C)C)=O)C1(C)C)C(=O)C2\N=C\N1CCCCCC1,pivmecillinam,Source Mulliner,69.174171,0,0,2,3,4,0,0,0,63,0,4,30,17,101.50043,1.6111181,0,0,21,0,0,33,0,3,5,0,1,1.5130091,-2.6253819,-0.21257591,0.061904084,2.8446734,-2.8241751,-0.10169223,0.13108827,2.7634342,-2.3795483,0.044782806,0.15561293,3.122333,50.341831,5,0.15625,0,65,4,32,4,8,0.25,61,0,22.104084,19.366776,14.759149,15.120955,14.020693,11.513865,6.4493589,6.5773501,3,3,0.7608819,16,0,-0.8748005,-0.33655238,-0.098095916,2.8391199,-1.0440439,-0.29003188,-0.037,2.8229828,-0.53609633,-0.1184602,-0.048644319,3.0904434,24.638672,9.8680553,5.6887932,22.109196,8.8205252,5.0708971,6.5004907,8,0,1,0,3.3900001,-3.62989,11.566723,0,1,16,1,3,9,0,5.1269999,-5.1269999,2.8503795,-2.8503795,0.10117673,0.12702988,141.55008,42.563858,12.533369,24.347233,0,42.366531,0,54.89798,73.64566,19.760618,0,0,51.39085,0,0.79752481,0.43125463,0.1109819,0.20247518,0.56874537,0.091493286,369.2988,199.69511,51.39085,93.757378,263.36105,42.366531,0.5,1,5.1269999,-5.1269999,0.12853521,0.15369612,0.5815739,0.15365624,0.15365624,0.4184261,0.84634376,0.26476988,269.30139,71.151466,71.151466,193.75479,391.90469,122.60332,8,0,3,0.12853521,0.15369612,1,2.4116001,0,26.998339,120.68302,59.86327,0,16.78553,0,0,75.473625,198.84961,11.492,93.586426,23.034157,0,10.311065,0,75.473625,80.612976,215.63515,88.510002,0.37005648,6,3.787817,9.4963045,463.05618,577.7204,46.383339,0,0,0,292.71057,100.47301,46.383339,439.577,2772,48,160,0.20586832,0,0.52707583,1,0.1,0,1,0,1,0,1,2.8329442,0,negative
884,OC=1c2c(C(=O)C=3C=1C=CNC=3)c(NCCN)ccc2\N=C\CN,pixantrone dimaleate,Source Mulliner,49.693066,0,0,3,5,5,0,6,0,43,5,10,24,15,69.522255,1.6167966,0,0,17,0,0,19,0,5,2,0,0,1.8320419,-2.5190606,-0.68829089,0.73391354,2.4458249,-2.7336528,-0.62721854,0.78497344,2.4978056,-2.2240143,-0.51815796,0.88484615,2.7566819,23.048933,5,0.1923077,6,45,5,26,5,5,0.1923077,34,0,17.104084,13.042798,9.5854216,10.982763,11.68507,7.6365523,4.7296157,6.2996597,0,0,0.75115281,11,0,-0.83766603,-0.42467389,0.13308948,2.6135306,-1.3633205,-0.32394201,0.20704959,2.7019694,-0.50356567,-0.22843176,0.2424731,2.9228966,18.781065,8.5895061,3.7588758,13.365939,6.0147572,2.6015625,3.3497031,7,7,1,1,-0.792,-1.80821,8.9922533,0,1,17,1,3,5,1,5.723,-5.7249999,2.2534494,-2.2534494,0.096458204,0.15910977,95.240379,42.958927,51.714077,8.458519,10.324173,0,0,70.256546,0,0,0,0,19.523279,21.069778,0.84065741,0.34689751,0.12703367,0.15934257,0.65310246,0.03230891,268.62845,110.8496,40.59306,50.917233,208.69608,10.324173,0.45454547,0.83333331,5.723,-5.7249999,0.081950024,0.17292577,0.47609141,0.34689751,0.12703367,0.52390856,0.65310246,0.3968749,152.13295,110.8496,40.59306,167.41272,208.69608,126.81966,6,0,3,0.081950024,0.17292577,0.54166669,1.1844,83.805122,23.698362,17.214357,80.703964,30.233366,23.156679,0,92.601692,0,5.513495,9.5430498,23.862217,16.78553,43.395977,12.7423,94.56205,87.358269,61.006344,17.214357,125.76,0.43739632,5.7004399,3.139771,8.9131088,319.54568,433.16351,19.249496,0,0,11.365152,179.61479,28.758026,79.66655,325.37198,1230,43,124,0.41956958,0,0.21326412,0,0,0,0,0,0,0,0,0.63283372,1,positive
885,O(CCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCO,polidocanol,Source Mulliner,102.16116,0,0,3,4,10,0,0,0,102,1,11,40,30,131.00122,1.2843256,0,0,30,0,0,62,0,0,10,0,0,3.01436,-2.7307556,-0.15972966,0.058260176,2.6626461,-2.6746159,0.025946606,0.123,2.8301861,-2.4781387,0.1057,0.10710028,2.9158604,85.022835,37,0.94871795,0,101,0,39,41,37,0.94871795,101,0,28.870058,25.627544,21.506096,21.506096,19.914213,15.719487,10.207107,10.207107,0,0,0.68466216,39,0,-0.81331915,-0.33330789,-0.10173982,2.6801231,-0.90903211,-0.20197129,-0.037,2.7756734,-0.53472197,-0.10441733,-0.054299999,2.8874664,40,39,39.027027,40,39,39.027027,39,10,1,1,1,1.80492,-5.8377199,16.000078,0,1,0,0,0,37,3,5.7199998,-5.7199998,4.3453941,-4.3453941,0.048210558,0.090381935,113.05517,431.20795,0,0,10.324173,0,0,8.701313,97.059494,0,0,0,0,30.301346,0.94117779,0.19700611,0.043873698,0.058822196,0.80299389,0.014948499,650.02393,136.06215,30.301346,40.625519,554.58728,10.324173,0.48717949,0.94999999,5.7199998,-5.7199998,0.069930069,0.11888112,0.52986264,0.043873698,0.043873698,0.47013733,0.95612627,0.42626363,365.94937,30.301346,30.301346,324.70007,660.34808,294.39874,20,0,0,0.069930069,0.11888112,1,4.0489998,25.385227,0,98.998993,397.59891,0,0,0,0,188.68405,33.326015,15.63008,98.998993,25.385227,0,0,0,188.68405,397.59891,33.326015,103.3,0.28106314,6.2854023,5.0242171,10.258434,690.64941,851.24609,22.533806,0,0,0,606.60443,0,36.100727,582.81598,10660,37,154,0.55594921,1,0.084444948,0,0.5,1,4,1,4,1,4,6.1403942,0,negative
886,Brc1cc(F)c(cc1)CN1N=C(c2c(cccc2)C1=O)CC(O)=O,ponalrestat,Source Mulliner,46.134518,0,0,3,4,4,0,12,0,36,2,6,24,16,66.855995,1.857111,0,1,17,0,1,12,0,2,3,0,0,1.6803738,-2.4234099,-0.60174382,0.61204833,2.4499521,-2.4491162,-0.49872681,0.84785479,2.4731722,-2.1367574,-0.42610207,0.89223307,2.736855,19.507484,4,0.15384616,12,38,3,26,2,4,0.15384616,23,0,17.26722,13.955729,9.4556656,10.982763,11.452397,7.8923035,5.1260443,7.0075679,0,0,0.92778289,11,0,-0.79957438,-0.44897902,0.066510178,2.5129776,-0.89572638,-0.33718607,0.23130776,2.576304,-0.48299676,-0.2224616,0.2649526,2.8030376,18.781065,8.1314831,4.4114585,14.535768,6.2182841,3.3444302,3.7661471,5,1,1,0,4.0869999,-5.1164899,9.0917959,0,1,17,1,3,4,0,4.0949998,-4.0949998,1.8479686,-1.8479686,0.14897679,0.17910667,17.408598,66.981667,9.0208454,0,10.324173,27.65803,0,36.764713,92.644463,0,9.4210396,11.908636,27.133842,7.7675405,0.73254496,0.58555394,0.14765005,0.26745504,0.41444609,0.119805,232.24132,185.64023,46.810017,84.792221,131.39331,37.982204,0.45454547,0.83333331,4.0949998,-4.0949998,0.16092797,0.15873016,0.67764765,0.59252018,0.13980357,0.32235232,0.40747982,0.18254876,214.83704,187.84877,44.322422,102.1965,129.18477,57.874081,6,0,3,0.16092797,0.15873016,1,3.6894,0,18.762787,32.983234,25.385227,33.418941,19.718111,0,123.50229,18.868406,79.353783,8.9410295,47.724434,34.624912,37.561348,9.5567245,0,160.81027,15.760995,45.954094,69.970001,0.43739632,5.7004399,3.254642,8.895587,317.03354,421.64603,22.987961,0,0,0,220.19962,34.357582,50.121803,391.19598,1308,39,126,0.018663432,0,0.16693692,0,0.1,0,0,0,0,0,0,0.28560036,1,positive
887,Clc1cc2c(OC(Oc3c(cc(Cl)cc3)C2C)C(OCC)=O)cc1,ponfibrate,Source Mulliner,49.916687,0,0,2,2,3,0,12,0,40,0,3,24,18,63.818474,1.5954618,0,0,18,2,0,16,0,0,4,0,0,1.8310485,-2.4976075,-0.56451231,0.56805688,2.5085752,-2.5389178,-0.3281092,0.74925822,2.6358652,-2.2326772,-0.26440179,0.88095206,2.771898,25.037312,2,0.07692308,12,42,1,26,3,3,0.11538462,29,0,17.26722,14.726689,10.825909,12.1459,11.490402,8.3370199,5.6265502,7.2171102,0,0,0.83158952,10,0,-0.76215965,-0.38054571,0.021906972,2.6383197,-0.96459442,-0.29283234,0.14513269,2.7735429,-0.5139432,-0.17506404,0.26735589,2.914098,18.781065,8.1314831,4.2332363,16.582277,7.1386638,3.7011566,4.9323044,4,0,1,0,5.4460001,-6.0373201,9.3836803,0,1,18,1,3,2,1,3.2650001,-3.2679999,1.677103,-1.677103,0.19071436,0.18582036,38.897194,65.991417,4.2653861,0,0,11.154908,14.708499,96.694183,77.911568,0,0,0,13.566921,7.5112681,0.8580544,0.59172404,0.063737839,0.14194559,0.40827596,0.078207746,283.75977,195.68394,21.07819,46.941597,135.01741,25.863407,0.40000001,0.66666669,3.2650001,-3.2679999,0.20183767,0.1744186,0.81284356,0.47834274,0.063737839,0.18715645,0.52165729,0.12341861,268.80847,158.18858,21.07819,61.892891,172.51276,40.814701,6,0,3,0.20183767,0.1744186,1,4.8056002,21.999775,7.7454643,43.388607,20.926258,6.37115,0,11.412009,105.85911,0,155.43617,9.2097998,34.862103,21.999775,0,36.796516,0,105.85911,28.671722,144.94931,44.759998,0.43739632,5.7004399,3.0591991,8.9243727,330.70135,441.59766,18.574432,0,0,0,267.47238,31.920755,18.574432,367.228,1203,43,126,0.072014369,0,0.089815453,0,0.6,1,1,0,0,0,1,1.7618299,1,positive
888,O(C(C)c1c2[nH]c(C=C3N=C(C=C4N=C(C=c5[nH]c(=C2)c(C)c5C(O)C)C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C)c1C)C(C)c1c=2[nH]c(=Cc3[nH]c(C=C4N=C(C=C5N=C(C=2)C(C)=C5CCC(O)=O)C(CCC(O)=O)=C4C)c(C)c3C(O)C)c1C,porfimer,Source Chen,186.64468,0,0,4,6,15,0,20,0,161,14,29,87,60,244.77684,1.5203531,0,0,68,0,0,74,0,8,11,0,0,0.93810916,-2.5380785,-0.51585335,0.45267582,2.5353024,-2.4129622,-0.47778729,0.47283435,2.6686347,-2.2880597,-0.3354083,0.64603817,2.8064289,94.565315,18,0.1875,20,170,20,96,6,18,0.1875,130,0,62.771679,51.098434,42.585056,46.407719,41.181469,29.398911,22.911331,28.059496,4,4,0.73741299,29,0,-0.8578347,-0.45316121,0.01698909,3.3593004,-1.2650442,-0.32662034,0.037762698,3.4279461,-0.51806295,-0.21656655,0.1949539,3.6448281,69.819008,29.552914,15.1704,52.63319,22.201246,11.369324,13.431293,19,10,0,4,9.6000004,-10.19794,32.816044,0,1,56,0,8,26,6,0,0,6.7565064,-6.7565064,0.038466908,0.057334255,319.03589,124.40076,0,34.476051,61.945034,58.833996,0,384.31909,0,0,0,22.730305,54.267685,49.656563,0.77701962,0.46047541,0.1141376,0.22298037,0.53952456,0.10884275,862.23181,510.97363,126.65455,247.43358,598.69171,120.77903,0.48275861,0.93333334,0,0,0,0,1,0,0,0,1,0,1109.6654,0,0,0,1109.6654,0,15,0,10,0,0,0.1724138,9.7990799,56.896557,42.008846,173.59087,101.54091,36.511589,103.65371,0,35.286369,282.68094,399.91217,33.644859,106.44875,117.91257,174.80913,98.897774,0,186.23361,147.86795,399.91217,311.48999,0.17059474,7.5849624,4.5448275,12.634021,1109.6654,1599.3547,25.23406,0,0,22.730305,755.40265,85.632202,183.63358,1179.385,41186,160,482,0.56553483,1,0.68591589,1,1,1,4,1,3,1,5,9.2514505,0,negative
889,O(CC(O)CNC(C)C)c1ccc(NC(=O)C)cc1,practolol,Source Mulliner,43.915447,0,0,1,2,4,0,6,0,41,3,7,19,13,61.494282,1.4998605,0,0,14,0,0,22,0,2,3,0,0,2.0923667,-2.6557066,-0.53720844,0.52773476,2.598274,-2.8163297,-0.52411151,0.53945738,2.5237241,-2.3943739,-0.37145078,0.66223192,2.8448853,28.244555,7,0.36842105,6,41,1,19,7,8,0.42105263,34,0,14.250712,11.642025,9.378315,10.129392,8.9692345,6.389915,4.2925644,5.1815405,1,1,0.70602524,13,0,-0.84582537,-0.37399703,0.077898547,2.4524155,-1.1534544,-0.3456037,0.08739727,2.4823399,-0.52158487,-0.21163794,0.15939918,2.6992443,17.052631,9.03125,8,13.794971,7.213623,6.3266873,5.2374587,5,3,1,0,0.99199998,-1.86353,7.486763,0,1,6,1,1,7,0,3.6589999,-3.6600001,1.8722457,-1.8722457,0.1186461,0.20736466,92.970146,58.172443,8.6190128,8.6190128,23.273705,0,0,86.514969,0,0,0,0,13.566921,10.545078,0.84323972,0.36597359,0.079766758,0.15676029,0.63402641,0.076993532,254.89558,110.62697,24.112,47.385704,191.65431,23.273705,0.46153846,0.85714287,3.6589999,-3.6600001,0.15550697,0.24590164,0.66647542,0.24193232,0.079766758,0.33352455,0.75806767,0.2537578,201.46306,73.131615,24.112,100.81824,229.14967,76.706238,7,0,1,0.15550697,0.24590164,1,1.3827,54.395866,23.269535,34.312836,39.365837,0,0,0,70.572739,0,107.97822,7.53862,23.862217,36.385113,18.01075,15.694046,20.767498,70.572739,44.624619,99.978043,70.589996,0.48546076,5.2479277,3.5080242,8.1378775,302.28128,377.24005,16.070677,0,0,5.6825762,224.13345,12.949531,41.00275,266.341,890,21,86,0.062545814,0,0.040730808,0,0,0,0,0,0,0,0,0.10327662,1,positive
890,s1c2CCN(Cc2cc1OC(=O)C)C(C(=O)C1CC1)c1ccccc1F,prasugrel hydrochloride,Source Mulliner,55.498859,0,0,2,3,3,0,11,0,46,0,3,26,20,76.451836,1.6619965,0,0,20,0,1,20,0,1,3,0,1,1.4463611,-2.6655412,-0.51615959,0.58092463,2.7884271,-2.6635201,-0.41660056,0.68126374,2.8593609,-2.3808725,-0.38959023,0.72778064,3.036921,31.15914,5,0.1724138,11,49,2,29,4,6,0.20689656,36,0,18.258783,15.351654,12.076985,13.26722,12.524878,9.6652079,6.5443292,8.0100031,1,1,0.78814125,12,0,-0.83136141,-0.43381101,0.047127422,2.7644105,-0.91090262,-0.3007988,0.14025831,2.8509405,-0.50968349,-0.21586105,0.19327506,3.0337594,19.322235,8.1632652,4.0775623,16.171701,6.780828,3.3687816,4.217597,4,0,1,0,3.665,-4.6147399,10.107182,0,1,19,1,4,6,0,4.1479998,-4.1479998,1.8171729,-1.8171729,0.14482038,0.16238447,117.49085,28.738277,9.0208454,28.219137,0,14.708499,0,52.822289,40.949314,0,0,11.908636,29.637598,0,0.83131784,0.40575618,0.12457811,0.16868216,0.59424382,0.044104047,277.24072,135.31784,41.546234,56.254734,198.17761,14.708499,0.5,1,4.1479998,-4.1479998,0.15887174,0.19527483,0.7531144,0.44554034,0.088869572,0.24688561,0.55445963,0.15801604,251.16022,148.58568,29.637598,82.335228,184.90976,52.697628,6,1,4,0.15887174,0.19527483,1,4.2528701,10.999887,16.557388,56.845451,18.439579,12.140347,18.868406,0,88.215919,41.718781,101.41965,9.6929998,47.724434,29.084314,13.531815,15.127774,0,163.26071,31.872654,64.603706,46.610001,0.42228913,5.8579812,3.3634503,9.1232777,333.49545,473.83386,27.133842,0,0,0,265.10986,25.670774,27.133842,373.448,1635,41,142,0.17127888,0,0.65245998,1,0.3,0,0,0,0,0,1,1.1237389,1,positive
891,O=C1C=C2CC[C@@H]3[C@@H]([C@]2(C=C1)C)[C@@H](O)C[C@]1([C@H]3CC[C@]1(O)C(=O)COC(=O)C)C,prednisolone acetate,Source Mulliner,65.295792,0,0,2,3,5,0,0,0,59,2,7,29,20,80.31752,1.3613139,0,0,23,0,0,30,0,0,6,0,0,1.6033398,-2.9211445,-0.49436522,0.48861822,2.9750736,-2.8993154,-0.44244498,0.48498726,3.0055995,-2.6753659,-0.33699194,0.62740517,3.2150242,37.586208,3,0.09375,0,62,5,32,5,4,0.125,57,0,21.189871,17.311512,14.784093,15.482763,13.526346,10.54132,8.9543428,9.8086977,7,0,0.7458688,14,0,-0.80053246,-0.38709122,0.019895718,3.331646,-0.94062698,-0.33465534,-0.00014097495,3.3698156,-0.53693348,-0.21579562,0.14356489,3.555871,22.203125,7.5488167,3.2770083,19.028486,6.4320493,2.7802992,4.2204194,6,2,1,0,2.3670001,-3.9749701,10.609186,0,1,20,1,4,3,0,4.335,-4.336,2.4084148,-2.4084148,0.10771833,0.16253239,112.58617,30.497244,14.951293,16.917038,20.648346,14.708499,0,68.016373,51.958797,0,0,0,40.700764,18.038837,0.75812137,0.45939341,0.15099247,0.24187864,0.54060656,0.090886176,294.92691,178.71477,58.739597,94.096443,210.30859,35.356846,0.5,1,4.335,-4.336,0.15201846,0.15682657,0.62641537,0.25117475,0.18817133,0.37358463,0.74882525,0.1854133,243.69022,97.712852,73.203041,145.33315,291.31052,72.130104,7,1,4,0.15201846,0.15682657,1,2.1284001,50.770454,19.120686,89.055183,20.926258,13.232388,3.185575,0,52.929554,94.342026,99.978043,10.45956,82.58654,50.770454,13.232388,9.6542244,0,147.27158,40.046944,99.978043,100.9,0.38828552,6,3.4160271,9.4304848,389.02338,539.6217,40.700764,0,0,0,254.04446,34.129295,67.834602,402.487,2039,62,168,0.038564388,0,0.13322347,0,0,0,0,0,0,0,0,0.17178786,1,positive
892,P(OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@]12C)(O)(O)=O,prednisolone sodium phosphate,Source Mulliner,66.342995,0,0,3,5,8,0,0,0,59,5,13,30,19,89.955826,1.524675,0,0,21,0,0,29,0,0,8,1,0,1.5915616,-2.9211969,-0.53127426,0.58517671,2.9749589,-2.8992379,-0.51112241,0.48512727,3.0057044,-2.6753762,-0.40698954,0.69057345,3.2151616,43.973003,4,0.12121212,0,62,4,33,8,4,0.12121212,58,0,22.11252,18.047581,13.284093,13.905413,13.816951,11.928516,8.4543428,9.2313471,7,0,0.8124873,14,0,-0.80053592,-0.40520373,0.059024386,3.3337326,-1.2940104,-0.3647013,0.00010127848,3.3734725,-0.53692627,-0.22705068,0.15699865,3.5585623,23.168043,7.5160332,3.5702479,21.82979,7.0668674,3.3518484,5.1422744,8,4,1,0,0.89099997,-3.14448,10.906656,0,1,20,1,4,4,0,6.1290002,-6.1290002,2.7763817,-2.7763817,0.14818022,0.14099121,81.042336,30.497244,14.951293,37.565384,20.648346,0,18.713068,68.016373,51.958797,15.729136,0,0,51.659325,15.535081,0.7377516,0.4993614,0.16537459,0.2622484,0.5006386,0.096873805,299.76056,202.89871,67.194405,106.55582,203.41766,39.361416,0.5,1,6.1290002,-6.1290002,0.24702235,0.12579539,0.52212113,0.30000463,0.23968264,0.47787884,0.6999954,0.23819621,212.14638,121.8968,97.386986,194.17001,284.41959,96.78302,7,1,4,0.24702235,0.12579539,1,0.60439998,115.81815,11.375222,61.114712,20.926258,13.232388,3.185575,0,52.929554,94.342026,83.34687,10.52722,77.079826,93.384392,13.232388,9.6542244,0,147.27158,32.301479,83.34687,141.36,0.37824166,6.044394,3.4659216,9.5265055,406.31638,542.07495,31.799814,0,0,0,224.636,35.630108,106.12106,440.42899,2256,63,176,0.20878255,0,0.14733888,0,0.1,0,0,0,0,0,0,0.45612144,1,positive
893,O=C1C=C2CC[C@@H]3[C@@H]([C@]2(C=C1)C)[C@@H](O)C[C@]1([C@H]3CC[C@]1(O)C(=O)COC(=O)CC(C)(C)C)C,prednisolone tebutate,Source Mulliner,77.670135,0,0,3,5,5,0,0,0,71,2,7,33,24,93.319061,1.314353,0,0,27,0,0,38,0,0,6,0,0,1.508366,-2.9211485,-0.42248419,0.36492839,2.9750953,-2.8993483,-0.38036671,0.40324831,3.0056045,-2.6753712,-0.24348493,0.53459585,3.2150433,46.331867,4,0.11111111,0,74,5,36,5,6,0.16666667,69,0,24.396976,20.51862,17.991199,18.689871,15.210798,12.248426,10.661449,11.493149,7,0,0.71954703,16,0,-0.80054665,-0.3717916,-0.025504567,3.3621745,-0.94065315,-0.3054485,-0.010746019,3.399894,-0.53694779,-0.19513495,0.10727377,3.5854003,26.074074,8.8342428,4.3895745,22.786734,7.6865206,3.8070791,5.3075972,6,2,1,0,4.0409999,-5.7224002,12.400698,0,1,20,1,4,5,1,4.335,-4.336,2.6153965,-2.6153965,0.10057914,0.14966962,136.66289,30.497244,14.951293,16.917038,20.648346,14.708499,0,68.016373,108.20183,0,0,0,40.700764,18.038837,0.79951459,0.50060987,0.12515278,0.20048541,0.49939013,0.075332612,375.24667,234.95781,58.739597,94.096443,234.38531,35.356846,0.5,1,4.335,-4.336,0.15201846,0.15682657,0.69034773,0.20819065,0.15596914,0.30965224,0.79180932,0.1536831,324.00998,97.712852,73.203041,145.33315,371.63028,72.130104,8,1,4,0.15201846,0.15682657,1,3.5446999,50.770454,19.120686,89.055183,20.926258,13.232388,3.185575,0,52.929554,113.21043,166.63008,12.29936,82.58654,50.770454,13.232388,9.6542244,0,166.13998,40.046944,166.63008,100.9,0.3512581,6.1699252,3.6840785,9.7854967,469.34311,637.33844,40.700764,0,0,0,328.66986,34.129295,67.834602,458.595,3111,67,190,0.11029308,0,0.26871166,0,0.6,1,4,1,2,1,3,3.9790046,1,positive
894,O[C@@H]1CC2=CC[C@H]3[C@@H]4C[C@@H](C#N)[C@H](C(=O)C)[C@@]4(CC[C@@H]3[C@@]2(CC1)C)C,pregnenolone 16 alpha carbonitrile,Source Mulliner,62.094582,0,0,2,2,3,0,0,0,56,1,4,25,20,71.524292,1.2772195,0,0,22,0,0,31,0,1,2,0,0,1.6314971,-2.9415269,-0.46518648,0.39957872,2.961056,-2.8592441,-0.38181987,0.45264226,3.0321329,-2.6840937,-0.28670913,0.61612028,3.211679,35.507416,1,0.035714287,0,59,2,28,4,2,0.071428575,56,1,17.982763,15.793875,14.491199,14.982763,11.808533,10.086379,9.4004488,9.9467258,8,0,0.68223417,11,0,-0.80225575,-0.36390141,0.016038144,3.3400073,-0.87574553,-0.29590103,0.0045521925,3.4218194,-0.53945488,-0.19943041,0.13400292,3.5669255,18.367348,6.2696295,2.5876586,16.110704,5.4677863,2.247009,3.5235953,3,1,1,0,2.164,-4.78689,9.8729877,0,1,20,1,4,2,0,2.3710001,-2.3710001,1.500662,-1.500662,0.13979767,0.26086745,119.43081,33.735207,8.458519,0,10.324173,0,0,79.656868,51.958797,0,17.742489,0,13.566921,7.7675405,0.90760416,0.49816704,0.062264703,0.092395842,0.50183296,0.030131137,310.9827,170.69263,21.334461,31.658634,171.9487,10.324173,0.45454547,0.83333331,2.3710001,-2.3710001,0.18894981,0.2867988,0.71536559,0.15625784,0.15625784,0.28463444,0.84374213,0.12837659,245.1138,53.540394,53.540394,97.527519,289.10092,43.987125,6,1,4,0.18894981,0.2867988,0,4.2649841,25.385227,5.6876111,30.330866,47.661102,22.05398,3.185575,0,17.643185,132.07884,99.978043,9.6366796,23.862217,56.444584,22.05398,26.25597,0,149.72202,5.6876111,99.978043,61.09,0.43513325,5.8073549,3.1539786,9.0162268,342.64133,500.55392,31.30941,0,0,0,236.40306,28.758026,44.876331,341.495,1310,53,146,0.10537431,0,0.21078533,0,0.6,1,1,0,0,0,1,1.9161596,0,negative
895,N(C(Cc1ccccc1)C)CCC(c1ccccc1)c1ccccc1,prenylamine,Source Mulliner,61.34341,0,0,2,3,1,0,18,0,52,1,2,25,24,58.001804,1.1154193,0,0,24,0,0,27,0,1,0,0,0,1.4251664,-2.6773894,-0.64929938,0.69729894,2.6023841,-2.7727804,-0.53807992,0.80591482,2.646179,-2.4006989,-0.49986199,0.85431087,2.8762276,30.176588,8,0.2962963,18,54,0,27,7,8,0.2962963,36,0,17.321779,14.936275,14.436275,16.614674,12.3265,9.1990299,8.5568008,11.418252,1,1,0.63158846,13,0,-0.85014004,-0.38988537,0.079276524,2.7294235,-1.1530727,-0.26386139,0.16445385,2.8267028,-0.51871353,-0.21605732,0.19305076,3.0007193,19.753086,10.982699,6.5850339,14.583081,7.9976292,4.7459908,4.6652026,1,1,1,1,6.1999998,-5.1876602,10.779512,0,1,18,1,3,8,1,3.5810001,-3.582,1.4365187,-1.4365187,0.085063934,0.21800494,50.065208,63.980789,8.6190128,0,0,0,0,55.968246,183.82356,0,0,0,0,0.13689101,0.99962246,0.6617012,0.00037753276,0.00037753276,0.33829877,0,362.45682,239.9287,0.13689101,0.13689101,122.66501,0,0.46153846,0.85714287,3.5810001,-3.582,0.10053058,0.25125629,0.93079257,0.52561879,0.00037753276,0.06920746,0.47438121,0.068829924,337.49951,190.58607,0.13689101,25.094189,172.00764,24.957298,7,0,3,0.10053058,0.25125629,1,5.4293699,18.01075,0,3.9819686,18.439579,9.5567245,18.868406,4.4107962,264.64777,18.868406,33.326015,10.69547,0,0,18.01075,17.94949,0,302.38458,18.439579,33.326015,12.03,0.42433795,5.7548876,3.5449407,8.9853992,362.59372,521.67987,0,0,0,0,333.98608,0,5.6825762,329.487,1690,33,122,0.13805874,0,0.076458342,0,0.5,1,2,1,0,0,2,1.7145171,1,positive
896,n1c2cc(N)ccc2cc2c1cc(N)cc2,proflavine,Source Mulliner,33.514725,1,1,0,0,1,0,14,0,27,2,3,16,13,37.467609,1.3876894,0,0,13,0,0,11,0,3,0,0,0,1.6844114,-2.2510376,-0.77328849,0.76200157,2.1981754,-2.3276365,-0.67090011,0.85208291,2.396261,-1.8874704,-0.55843824,0.97769707,2.5640883,12.025277,0,0,16,29,0,18,2,0,0,13,0,11.120955,8.6433659,7.0414519,8.4138489,7.7203469,5.0779819,4.0534182,5.7491498,0,0,0.71375281,8,0,-0.81267148,-0.47981662,0.10906774,2.3498521,-1.3352356,-0.3155793,0.20308532,2.5327952,-0.40792128,-0.23551686,0.28118664,2.6940908,11.111111,4.3491125,2.2041523,6.9783702,2.636497,1.3008581,1.1499033,3,4,1,0,2.309,-3.2618599,6.3233776,1,1,16,1,3,0,0,3.47,-3.47,1.1195875,-1.1195875,0.11068495,0.26992118,17.816181,43.256805,34.476051,0,0,0,0,61.274521,24.509808,0,0,5.6825762,0,13.302238,0.90522671,0.52301365,0.0947733,0.0947733,0.47698635,0,181.33336,104.76914,18.984816,18.984816,95.549042,0,0.5,1,3.47,-3.47,0.11527377,0.25936601,0.66623116,0.52301365,0.0947733,0.33376884,0.47698635,0.23899555,133.45821,104.76914,18.984816,66.85997,95.549042,47.875153,4,0,3,0.11527377,0.25936601,1,2.5524001,65.794373,16.78553,0,0,0,0,0,132.93649,0,5.513495,6.8073802,0,16.78553,0,0,14.947698,189.29666,0,0,64.93,0.58587331,5.1699252,2.7801235,7.6986814,200.31818,293.17151,5.6825762,0,0,35.484978,141.87474,0,41.167557,209.252,413,25,88,0.1851808,0,0.019440591,0,0,0,0,0,0,0,0,0.20462139,0,negative
897,Clc1ccc(cc1)/C(=N\CCCC(=O)N)/c1cc(F)ccc1O,progabide,Source Mulliner,47.129688,0,0,2,3,3,0,12,0,39,2,5,23,17,68.643822,1.7600979,0,0,17,1,1,16,0,2,2,0,0,1.9565637,-2.497153,-0.603499,0.60290378,2.5163476,-2.5755765,-0.54681271,0.7972275,2.5474968,-2.2643266,-0.42945236,0.85239941,2.7523315,20.732311,6,0.25,12,40,2,24,4,6,0.25,26,0,16.819626,13.054656,9.6627722,11.112519,10.969234,7.4251242,5.4129543,7.1742344,0,0,0.7991603,11,0,-0.82283664,-0.41422969,0.073031209,2.4755535,-1.3703902,-0.29180408,0.1644787,2.579767,-0.51490784,-0.2110811,0.244331,2.7687631,19.326389,9.4746094,6.094183,14.728172,7.1244473,4.5361919,4.5621777,4,3,1,0,3.2449999,-4.5820298,8.962656,0,1,13,1,2,6,0,4.0149999,-4.0149999,1.8543166,-1.8543166,0.11782143,0.19944446,47.892006,53.546543,9.0208454,17.238026,23.273705,0,0,69.97583,54.091755,0,0,11.908636,19.249496,14.418659,0.78525525,0.52912092,0.14215405,0.21474475,0.47087905,0.072590701,251.76501,169.64438,45.576794,68.850494,150.97113,23.273705,0.45454547,0.83333331,4.0149999,-4.0149999,0.14171855,0.1992528,0.70659012,0.50198156,0.105011,0.29340988,0.49801847,0.18839888,226.54375,160.94307,33.668156,94.071762,159.67244,60.403606,6,1,2,0.14171855,0.1992528,1,3.2876,58.282413,8.0155315,32.983234,18.439579,6.37115,16.78553,3.5006065,123.50229,37.736813,59.352184,8.8451204,23.862217,57.130871,9.1210184,15.115185,32.897186,161.23911,26.455109,39.148643,75.68,0.43892586,5.5849624,3.2777646,8.7721729,320.61551,418.91217,19.249496,0,0,17.742489,230.48273,19.649082,50.558907,334.77798,1238,32,112,0.16743587,0,0.13321228,0,0,0,0,0,0,0,0,0.30064815,1,positive
898,S=C1NC=CC(=O)N1CCC,propylthiouracil,Source Chen,24.889931,1,1,0,0,2,0,0,0,21,1,3,11,5,37.367901,1.7794238,0,0,7,0,0,10,0,2,1,0,1,2.439487,-2.5764484,-0.48286557,0.53161025,2.5070903,-2.6604483,-0.45419979,0.6071201,2.5473065,-2.2987771,-0.27902523,0.7350933,2.7930264,15.67007,2,0.18181819,0,21,3,11,4,2,0.18181819,18,0,8.2675848,7.1491208,4.5689139,4.9831276,5.2532187,3.9477284,1.8291153,2.115355,0,0,0.79170382,6,0,-0.83058625,-0.3687672,0.078554273,2.1829796,-1.1353041,-0.29611948,0.12053895,2.1780784,-0.52279812,-0.18654941,0.21324182,2.4749627,9.090909,4.1326532,2.2145329,7.4084296,3.2915957,1.727986,2.2168686,3,1,1,0,0.33199999,-2.0710001,4.651082,0,1,6,1,1,2,0,0,0,0.95068979,-0.95068979,0.26575851,0.32526848,68.471558,8.5307722,40.003525,0,0,12.949531,0,25.447229,18.747677,0,0,0,13.703812,0,0.85811681,0.30821109,0.072949231,0.14188321,0.69178891,0.068933979,161.20076,57.89872,13.703812,26.653343,129.95538,12.949531,0.5,1,0,0,0,0,1,0,0,0,1,0,187.8541,0,0,0,187.8541,0,3,0,1,0,0,1,0.6268,18.01075,8.6676188,23.862217,18.439579,0,0,0,34.85754,18.868406,78.518044,4.68787,23.862217,3.1243138,18.01075,0,0,53.725948,23.982883,78.518044,64.43,0.68403846,4.4594316,2.3361123,6.6155171,187.8541,215.02486,44.951431,0,0,5.6825762,101.62445,26.116156,50.634007,170.23599,152,14,50,0.10186391,0,0.021622838,0,0,0,0,0,0,0,0,0.12348675,1,positive
899,Oc1c(C=O)c(cnc1C)CO,pyridoxal,Source Mulliner,23.587137,0,0,1,1,4,0,6,0,21,2,6,12,7,34.954453,1.6644977,0,0,8,0,0,9,0,1,3,0,0,2.6215596,-2.3067155,-0.5812481,0.60609919,2.3266551,-2.2210159,-0.5414536,0.56934547,2.4376423,-2.0436008,-0.35703763,0.79332489,2.5960407,12.116863,2,0.16666667,6,21,1,12,3,2,0.16666667,14,0,9.1378279,6.6116962,4.8618073,5.4307213,5.7019072,3.4382463,2.1809037,2.8020952,0,0,0.79110223,6,0,-0.78684998,-0.44701442,0.069296874,2.1722558,-0.78147364,-0.34469682,0.0053006681,2.2666287,-0.49546313,-0.22045422,0.24776334,2.4384887,10.083333,4.296875,2.0408163,7.3753104,3.043287,1.4090084,1.8704321,4,2,1,0,0.023,0.14469001,4.3870053,0,1,6,1,1,2,0,2.546,-2.546,1.320377,-1.320377,0.16466056,0.29563242,31.750612,36.65554,12.723906,18.504883,20.648346,0,0,18.747677,0,0,0,0,19.249496,15.535081,0.68108189,0.30798313,0.20012352,0.31891811,0.6920169,0.11879458,118.38262,53.532253,34.784576,55.432922,120.28329,20.648346,0.5,1,2.546,-2.546,0.17674784,0.26708561,0.48860097,0.21282974,0.20012352,0.51139903,0.78717023,0.31127551,84.926445,36.993118,34.784576,88.889099,136.82243,54.104523,3,1,1,0.17674784,0.26708561,1,0.66681999,50.770454,16.78553,20.14522,0,32.990112,0,0,17.214357,0,59.495701,4.2154102,23.862217,67.555984,0,14.371325,0,38.140617,0,53.471233,70.419998,0.65002245,4.5849624,2.3217623,6.889935,173.81555,211.30518,19.249496,0,0,0,91.341583,22.058474,46.383339,167.164,186,18,56,0.1824633,0,0.004619,0,0,0,0,0,0,0,0,0.18708231,0,negative
900,S(SCc1cnc(C)c(O)c1CO)Cc1cnc(C)c(O)c1CO,pyritinol,Source Mulliner,52.703861,0,0,4,6,6,0,12,0,44,4,10,24,18,77.776428,1.7676461,0,0,16,0,0,20,0,2,4,0,2,1.743229,-2.3993483,-0.6072365,0.65565646,2.4010231,-2.2390506,-0.5260337,0.60082239,2.649992,-2.1005886,-0.34378392,0.84013897,2.7533398,26.78414,7,0.28,12,45,0,25,5,7,0.28,33,0,17.689871,15.115899,9.9831276,10.861443,11.489601,9.7668953,4.4915638,5.6041903,0,0,0.8171587,13,0,-0.7871812,-0.42907703,0.019897565,2.4724708,-0.78073144,-0.31263521,0.020848934,2.651515,-0.49656844,-0.21082923,0.2636565,2.7770033,20.313601,9.6297579,5.0192595,18.686863,8.8250351,4.5872798,6.8713431,6,4,1,0,1.752,-2.15066,9.7470369,0,1,12,1,2,7,0,4.6999998,-4.6999998,2.2481306,-2.2481306,0.096702881,0.17362049,101.91752,85.811043,0,0,41.296692,0,0,41.912434,43.473358,0,0,0,11.365152,31.070162,0.76535559,0.35819647,0.1189176,0.23464441,0.6418035,0.11572681,273.11435,127.82111,42.435314,83.732002,229.02525,41.296692,0.46153846,0.85714287,4.6999998,-4.6999998,0.095744684,0.14468086,0.49988925,0.26550034,0.24074414,0.50011075,0.73449963,0.2593666,178.38367,94.742828,85.908669,178.46269,262.10352,92.554024,7,1,2,0.095744684,0.14468086,1,3.63644,101.54091,33.57106,0,0,18.255795,0,0,34.428715,0,213.82204,9.6535196,0,135.11197,0,28.742651,0,110.74836,0,127.01553,106.7,0.42571631,5.643856,3.4996071,8.8483238,356.84637,450.92587,11.365152,0,0,0,261.72562,0,65.632835,368.478,1524,39,118,0.21064188,0,0.014595438,0,0.1,0,0,0,0,0,0,0.3252373,1,positive
901,OC(=O)C(=O)C,pyruvic acid,Source Mulliner,10.353172,1,1,0,0,3,0,0,0,10,2,5,6,1,15.709506,1.5709506,0,0,3,0,0,4,0,0,3,0,0,3.1623106,-2.1182764,-0.48293906,0.22963786,2.2742236,-2.2680991,-0.44125175,0.19505404,2.1901784,-1.9119343,-0.24204616,0.43852457,2.492965,6.2888279,1,0.2,0,9,2,5,2,1,0.2,7,0,5.1547008,3.2637103,2,2.1547005,2.6427345,1.3818551,0.75,0.91068363,0,0,0.89801019,3,0,-0.68724728,-0.47916147,-0.018463343,1.6566248,-0.93031371,-0.46115947,-0.037,1.5426587,-0.46795905,-0.22954196,0.1711949,1.8687913,6,2.2222223,3,4.1817598,1.4128889,1.734,0.98472703,3,1,1,0,-0.52399999,0.07491,1.9305654,0,1,0,1,0,1,0,1.79,-1.79,0.86823821,-0.86823821,0.37620157,0.3747077,31.543835,0,0,0,18.782692,0,14.708499,0,0,0,0,0,27.133842,7.7675405,0.31563908,0.34923589,0.34923589,0.68436092,0.65076411,0.33512503,31.543835,34.901382,34.901382,68.39257,65.035027,33.491192,0.33333334,0.5,1.79,-1.79,0.40223464,0.36312848,0.31563908,0.34923589,0.34923589,0.68436092,0.65076411,0.33512503,31.543835,34.901382,34.901382,68.39257,65.035027,33.491192,2,0,0,0.40223464,0.36312848,1,-0.34,0,13.433075,47.724434,25.385227,0,0,0,0,0,33.326015,1.8316801,47.724434,0,25.385227,0,0,0,13.433075,33.326015,54.369999,0.85240519,3.321928,1.5655962,4.7883415,99.936409,98.063469,13.566921,0,0,0,29.408449,23.167019,40.700764,88.061996,29,4,22,0.39745101,0,0.0007190578,0,0,0,0,0,0,0,0,0.39817008,0,negative
902,Fc1ccc(cc1)CN/C(/O)=C\1/N=C(N(C)C(=O)C/1=O)C(NC(=O)c1oc(nn1)C)(C)C,raltegravir,Source Chen,60.369652,0,0,3,5,7,0,11,0,53,4,11,32,14,97.783142,1.8449649,0,0,20,0,1,21,0,6,5,0,0,1.6050234,-2.6083949,-0.60452896,0.47123128,2.6151359,-2.7793043,-0.48602736,0.59780318,2.5267835,-2.3404815,-0.37704921,0.69920671,2.8832324,34.890347,6,0.17647059,11,55,5,34,4,7,0.20588236,39,0,23.629028,17.763533,12.516508,13.809036,14.990909,9.4505377,4.9249206,6.2406001,0,0,0.82138151,17,0,-0.81182706,-0.45065424,-0.0066366023,2.6781826,-1.1618838,-0.37356266,0.081900716,2.6266809,-0.51215678,-0.20920074,0.17490187,2.933625,26.602076,11.16,6.5759635,18.828453,7.8037853,4.559154,4.5916624,11,3,1,1,1.046,-4.4509902,11.141069,0,1,18,1,3,6,1,0,0,3.3730736,-3.3730736,0.091742665,0.12362841,114.8941,17.061544,41.779953,15.318564,23.273705,8.458519,38.848595,64.213699,24.509808,18.842079,0,17.591211,40.837654,10.408187,0.68026185,0.4045583,0.15786953,0.31973818,0.5954417,0.16186865,296.61975,176.40265,68.837051,139.41786,259.63498,70.580818,0.47058824,0.8888889,0,0,0,0,1,0,0,0,1,0,436.03763,0,0,0,436.03763,0,9,0,3,0,0,1,1.24842,36.0215,54.983429,56.845451,25.385227,37.08778,66.761414,0,70.572739,0,133.37773,10.88917,81.093994,68.195969,70.527748,20.796909,0,89.012314,18.533098,132.87523,150.02,0.35236704,6.0874629,3.7615516,9.7053919,436.03763,541.06769,51.658497,0,0,11.365152,235.49586,86.90049,90.157494,444.423,3111,52,168,0.0037873681,0,0.54751569,1,0.300000011920929,0,0,0,0,0,1,0.85130304,1,positive
903,Fc1ccc(cc1)CNC(=O)C=1N=C(N(C)C(=O)C=1O)C(NC(=O)c1oc(nn1)C)(C)C,raltegravir potassium,Source Mulliner,60.369652,0,0,2,4,7,0,11,0,53,3,10,32,15,97.783142,1.8449649,0,0,20,0,1,21,0,6,5,0,0,1.6050314,-2.6088696,-0.59189212,0.47164088,2.6119852,-2.775635,-0.5018003,0.57538384,2.5275035,-2.3406034,-0.37368664,0.6999917,2.879709,34.890347,6,0.17647059,11,55,5,34,4,8,0.23529412,39,0,23.629028,17.763533,12.516508,13.809036,14.990909,9.4505377,4.9249206,6.2406001,0,0,0.82138151,17,0,-0.82769436,-0.45195866,0.0078815576,2.6776507,-1.1619297,-0.37100145,0.083124854,2.6248417,-0.51212955,-0.21406172,0.17523479,2.9334722,26.602076,11.16,6.5759635,18.828453,7.8037853,4.559154,4.5916624,11,3,1,1,0.81,-4.4693098,11.141069,0,1,17,1,3,6,1,6.6279998,-6.6279998,3.4444797,-3.4444797,0.089840792,0.12106553,106.36333,25.592316,20.211409,32.396095,23.273705,25.899061,25.899061,64.213699,24.509808,18.842079,0,17.591211,40.700764,10.545078,0.66996223,0.4045583,0.15786953,0.33003777,0.5954417,0.17216824,292.12872,176.40265,68.837051,143.90887,259.63498,75.071831,0.47058824,0.8888889,6.6279998,-6.6279998,0.10787568,0.1101388,0.50531352,0.31856722,0.17377055,0.49468651,0.68143278,0.32091597,220.33569,138.90729,75.770493,215.70192,297.13034,139.93143,9,0,3,0.10787568,0.1101388,1,1.24842,36.0215,54.5546,56.845451,25.385227,37.08778,67.190239,0,70.572739,0,133.37773,10.88917,81.093994,68.195969,70.527748,21.225739,0,89.012314,18.104271,132.87523,150.02,0.35236704,6.0874629,3.7615516,9.7053919,436.03763,541.06769,65.225418,0,0,11.365152,243.95439,78.441971,90.157494,444.423,3111,52,168,0.0048657618,0,0.59778613,1,0.2,0,0,0,0,0,1,0.80265188,1,positive
904,Brc1cc(F)c(cc1)CN1C(=O)[C@@]2(n3c(ccc3)C1=O)CC(=O)NC2=O,ranirestat,Source Mulliner,47.369724,0,0,2,2,4,0,11,0,37,1,5,26,15,72.454269,1.9582236,0,1,17,0,1,11,0,3,4,0,0,1.6059662,-2.4973183,-0.64768702,0.66693956,2.7243221,-2.6064377,-0.50878584,0.84146655,2.6127729,-2.2488375,-0.45441607,0.8689335,2.9500942,22.970278,2,0.068965517,11,40,4,29,2,2,0.068965517,25,0,18.637465,14.747661,9.378315,10.775657,12.341078,8.4603491,4.5040359,5.9553084,1,0,0.97034144,11,0,-0.83356905,-0.44803551,0.058668301,2.7114112,-1.1741315,-0.3327949,0.20460691,2.6854129,-0.48907828,-0.21586163,0.29820755,2.9682167,19.322235,7.1111112,3.0413222,14.541295,5.2862358,2.2410305,2.9564891,7,1,1,0,1.862,-4.19523,9.2906179,0,1,21,1,4,2,0,4.9239998,-4.9239998,2.4052606,-2.4052606,0.11548949,0.13308889,29.737434,56.016727,15.720397,8.6190128,12.949531,38.848595,0,49.019615,55.879753,0,0,11.908636,54.404575,0,0.64542234,0.51399094,0.19907643,0.35457766,0.48600906,0.15550123,214.99294,171.21259,66.31321,118.11134,161.89169,51.798122,0.45454547,0.83333331,4.9239998,-4.9239998,0.14520715,0.11575954,0.54530907,0.59100586,0.23371072,0.45469096,0.40899411,0.22098024,181.64478,196.86659,77.850044,151.4595,136.23769,73.609459,6,0,4,0.14520715,0.11575954,1,1.892,18.01075,26.05854,80.707664,0,29.804539,3.0551045,0,105.43027,18.868406,79.353783,8.9475203,95.448868,19.983521,30.186872,5.9423227,0,142.73827,21.035135,45.954094,88.480003,0.42228913,5.8579812,3.1743417,9.1427879,333.10428,433.03726,54.267685,0,0,5.6825762,211.16461,51.798122,59.95026,420.194,1478,50,148,0.062483624,0,0.34021807,0,0.1,0,0,0,0,0,0,0.5027017,1,positive
905,O1[C@@H](CCn2c3nc(nc(N)c3nc2)-n2ncc(c2)C(=O)NC)C(O)C(O)[C@H]1CC,regadenoson,Source Mulliner,59.691032,0,0,3,5,8,0,14,0,54,4,12,30,13,93.666176,1.7345588,0,0,18,0,0,24,0,8,4,0,0,1.3300132,-2.5800521,-0.54541183,0.67564905,2.7947445,-2.7124395,-0.57518244,0.56867927,2.7135313,-2.3732281,-0.41938436,0.83579308,3.0029595,37.030968,6,0.18181819,15,57,1,33,4,7,0.21212122,41,0,21.413485,16.634327,11.162772,12.016144,14.422254,9.6958265,4.3509536,4.8400998,4,2,0.80258167,16,0,-0.83966732,-0.40228456,0.13900822,2.7475257,-1.3347648,-0.39424878,0.081042051,2.7416244,-0.52834386,-0.23497128,0.234478,2.9809439,23.168043,9.8680553,4.7155271,17.339888,7.3065829,3.4649558,4.2231774,12,5,1,1,-0.61887997,-2.9170201,10.590941,1,1,20,1,4,7,1,6.9679999,-6.967,3.4541337,-3.4541337,0.073765658,0.11191618,104.36156,75.593559,49.203384,19.809576,20.648346,28.631105,0,17.402626,18.747677,0,20.786192,5.6825762,20.21804,18.175728,0.76617813,0.25299993,0.11039499,0.23382184,0.7470001,0.12342685,305.90457,101.01284,44.076344,93.355797,298.24753,49.279449,0.5,1,6.9679999,-6.967,0.10275546,0.12918042,0.42221716,0.20993066,0.20439908,0.57778281,0.79006934,0.37338376,168.57458,83.816994,81.608452,230.68579,315.44339,149.07733,8,0,4,0.10275546,0.12918042,0.63333333,-0.4905,101.67839,75.954041,36.874485,0,27.047791,32.897186,0,56.972782,37.736813,54.093513,10.60352,34.862103,121.46571,18.01075,29.060171,8.0864592,140.28783,5.2587838,66.223206,166.23,0.37824166,6.044394,3.7206411,9.507843,399.26038,518.87799,42.539444,0,0,23.425066,198.56558,75.80275,93.098351,416.44199,2651,49,162,0.023030808,0,0.33123308,0,0,0,0,0,0,0,0,0.3542639,0,negative
906,Clc1ccc(NC(=O)Nc2ccc(Oc3cc(ncc3)C(=O)NC)cc2F)cc1C(F)(F)F,regorafenib,Source Mulliner,58.175896,0,0,2,3,3,0,18,0,48,3,6,33,24,96.481285,2.0100269,0,0,21,1,4,15,0,4,3,0,0,1.4104328,-2.3187721,-0.62969285,0.64729255,2.3728251,-2.5390074,-0.53280079,0.77244598,2.4953487,-2.0203989,-0.45773143,0.84557331,2.6296957,28.762106,5,0.14285715,18,50,2,35,3,9,0.25714287,30,0,24.172998,17.513863,11.696153,13.637464,15.5619,9.5466042,5.1754265,7.2794065,0,0,0.89766347,18,0,-0.83794934,-0.47592652,0.075228781,2.438997,-1.1606871,-0.32755971,0.26019999,2.5733852,-0.48513886,-0.21716903,0.20045786,2.7270927,27.585306,12.3008,8,20.033482,8.8373623,5.7024179,5.3649435,7,3,1,1,3.91976,-6.16149,11.389225,0,1,18,0,3,5,2,6.4790001,-6.48,3.0011289,-3.0011289,0.1395561,0.11788417,71.735214,68.733353,15.720397,25.857038,0,12.949531,26.486044,85.784325,29.581947,0,35.725906,31.158133,13.566921,2.9144292,0.79278362,0.47293052,0.11336978,0.20721635,0.52706951,0.093846582,333.13818,198.73166,47.639484,87.075058,221.48158,39.435577,0.5,1,6.4790001,-6.48,0.17965735,0.11265432,0.60928446,0.50734979,0.16409048,0.39071557,0.49265018,0.22662507,256.02939,213.19511,68.952995,164.18385,207.01814,95.230858,9,0,3,0.17965735,0.11265432,1,6.0002999,29.010639,62.895771,9.1210184,0,29.804539,32.897186,11.260122,158.35983,0,138.85167,11.33136,47.724434,87.62587,34.891285,19.929785,41.534996,158.35983,10.088739,72.04583,92.349998,0.3442024,6.129283,3.9986145,9.75599,420.21326,537.86414,32.816418,0,0,17.047728,319.69373,32.893829,49.864147,482.82098,3824,51,170,0.055447709,0,0.48221737,0,1,1,4,1,4,1,3,6.5376649,1,positive
907,O=C(NC(Cc1ccccc1)(C)c1ccccc1)CN,remacemide,Source Mulliner,46.257858,1,0,0,1,2,0,12,0,40,2,4,20,16,54.951694,1.3737923,0,0,17,0,0,20,0,2,1,0,0,2.0114973,-2.6269615,-0.59847176,0.62215567,2.5965962,-2.7307472,-0.53807992,0.7136476,2.6685693,-2.351882,-0.42158628,0.78664029,2.8691905,22.82214,5,0.23809524,12,41,1,21,4,6,0.2857143,28,0,14.424439,11.673315,10.187716,11.717332,9.6379766,6.7444,5.6320271,7.5917182,1,1,0.67405623,9,0,-0.82895863,-0.38948119,0.070032649,2.6399868,-1.363314,-0.26386139,0.14112532,2.7240837,-0.51237428,-0.21605732,0.19305076,2.9132721,16.371881,7.8520408,4.7647057,11.734732,5.5204644,3.3027356,3.2390585,3,3,1,0,2.6930001,-3.3789501,8.2497034,0,1,12,1,2,5,0,4.0780001,-4.0780001,1.643276,-1.643276,0.14317892,0.21024428,21.326929,64.376953,17.238026,8.6190128,12.949531,0,0,31.86607,122.54904,0,0,0,13.566921,6.7880106,0.88871825,0.58396733,0.068012886,0.11128177,0.41603264,0.043268878,265.97604,174.77003,20.354931,33.304462,124.51046,12.949531,0.44444445,0.80000001,4.0780001,-4.0780001,0.13952918,0.24276607,0.75824076,0.49225074,0.068012886,0.24175924,0.50774926,0.17374635,226.92667,147.32104,20.354931,72.353828,151.95944,51.998894,5,0,2,0.13952918,0.24276607,0.25,2.53087,50.90794,5.2587838,23.862217,18.439579,6.37115,18.868406,0,176.43184,0,33.326015,8.1254101,23.862217,0,18.01075,6.37115,32.897186,195.30025,23.698362,33.326015,55.119999,0.48464775,5.3923173,2.9888592,8.3805847,299.28049,398.12701,13.566921,0,0,5.6825762,228.01848,12.949531,36.991985,268.35999,797,28,98,0.14277768,0,0.064166524,0,0,0,0,0,0,0,0,0.20694421,1,positive
908,S(=O)(=O)(C(C)(C)C)CC(Cc1ccccc1)C(=O)NC(Cc1nc[nH]c1)C(=O)NC(CC1CCCCC1)C(O)C(O)C1CC1,remikiren,Source Mulliner,103.53165,0,0,4,6,8,0,11,0,94,6,14,44,30,143.96376,1.5315294,0,0,33,0,0,50,0,4,6,0,1,1.4997869,-2.8317654,-0.52067959,0.58004415,2.8480847,-2.8851578,-0.46571377,0.63609374,2.903928,-2.5798819,-0.39038321,0.71196818,3.08476,66.352348,15,0.31914893,11,97,2,47,7,18,0.38297874,84,0,31.907202,27.060457,21.361078,22.578775,20.836338,17.697601,12.158051,13.382143,5,5,0.73553747,16,0,-0.90966153,-0.37499216,0.05882284,3.1662869,-1.1640301,-0.33246884,0.12722404,3.1463253,-0.53232223,-0.21605732,0.15837096,3.394675,36.829334,16.897305,10.756098,32.077209,14.667922,9.3153324,10.693319,10,5,1,1,3.325,-6.4275098,17.290859,0,1,20,0,4,18,3,7.6160002,-7.6160002,4.5055761,-4.5055761,0.05416422,0.10614902,218.18262,78.641228,20.847048,36.534412,46.547409,0,0,37.013794,104.78108,0,6.5127993,5.6825762,27.133842,47.962276,0.79784346,0.36372206,0.12825291,0.20215656,0.63627791,0.07390365,502.51297,229.08636,80.778694,127.3261,400.75272,46.547409,0.5,1,7.6160002,-7.6160002,0.14311975,0.09585084,0.69451445,0.28304595,0.15462318,0.30548555,0.71695405,0.15086238,437.43234,178.27341,97.387718,192.40674,451.56567,95.019028,8,0,4,0.14311975,0.09585084,0.63636363,3.0961399,86.791954,75.474785,92.290466,17.233564,19.174711,37.736813,0,122.21581,150.94725,99.978043,16.92585,95.896118,67.555984,66.039421,26.843559,0,310.89987,27.751131,106.85732,161.48,0.28022119,6.5545888,3.8016677,10.688984,629.83911,857.67346,59.150364,0,0,11.365152,409.28668,57.202377,109.01451,630.85101,6882,66,228,0.38243541,0,0.82885218,1,0.7,1,4,1,4,1,4,6.9112878,0,negative
909,Brc1ccc(OC)c(C(=O)NCC2N(CCC2)CC)c1OC,remoxipride,Source Mulliner,51.152241,0,0,2,3,4,0,6,0,45,1,5,22,16,72.336578,1.6074795,0,1,16,0,0,23,0,2,3,0,0,1.9425805,-2.650641,-0.53898299,0.49403608,2.7408993,-2.7789307,-0.37387282,0.60005587,2.7281659,-2.3720016,-0.22916694,0.69736946,3.007549,33.863762,6,0.26086956,6,46,1,23,4,7,0.30434781,39,0,16.11252,14.903504,10.767585,11.413849,10.616922,8.339344,4.4342871,5.1734333,1,1,0.83442932,10,0,-0.859065,-0.40143549,-0.048284236,2.6663063,-1.1616338,-0.27962545,0.14060093,2.6903584,-0.52643836,-0.1289281,0.15394597,2.9172244,18.340265,8.7408953,4.3083901,17.152582,8.1476326,4.0062809,6.3524065,5,1,1,0,2.78,-3.49964,9.0486689,0,1,11,1,2,7,0,3.2449999,-3.247,1.8588682,-1.8588682,0.13832963,0.18847561,119.77044,53.320919,8.458519,8.6190128,0,12.949531,0,111.92194,18.747677,0,0,0,13.566921,5.1444035,0.91018182,0.42377648,0.053081866,0.089818195,0.57622355,0.036736324,320.8385,149.38094,18.711325,31.660854,203.11842,12.949531,0.5,1,3.2449999,-3.247,0.16764253,0.24946104,0.62269968,0.24637203,0.053081866,0.37730032,0.75362796,0.32421845,219.50124,86.845978,18.711325,132.99812,265.65338,114.2868,5,0,2,0.16764253,0.24946104,1,2.6803999,40.010525,8.3830976,3.9819686,55.318733,27.047791,73.822838,0,35.286369,37.736813,89.766968,8.9848204,23.862217,25.12409,21.065855,17.6544,0,73.023178,60.577518,150.04785,50.799999,0.4530769,5.523562,3.2014139,8.6349564,352.49936,444.94482,18.574432,0,0,5.6825762,296.56,12.949531,24.25701,371.27499,1080,34,108,0.32802841,0,0.11971675,0,0.8,1,0,0,0,0,1,1.2477452,0,negative
910,O=C1NC(=O)N=C2N(c3cc(C)c(cc3N=C12)C)CC(O)C(O)C(O)CO,riboflavin,Source Chen,52.467861,0,0,3,5,8,0,6,0,47,5,13,27,13,81.63047,1.7368186,0,0,17,0,0,20,0,4,6,0,0,1.8318633,-2.6422694,-0.62805891,0.63818932,2.6822796,-2.8361907,-0.65420026,0.53626537,2.5363755,-2.419152,-0.43298697,0.80107641,2.9013417,29.060141,5,0.1724138,6,49,4,29,7,5,0.1724138,39,0,19.877951,14.747956,10.300965,11.17928,12.722453,8.2948055,4.6378636,5.6041903,3,3,0.81937075,11,0,-0.82960212,-0.45778766,0.11300486,2.7400076,-1.1704826,-0.46408653,0.026157906,2.7364149,-0.52599502,-0.23169312,0.22149152,3.0150979,21.702734,8.7885342,4.4518433,16.455555,6.5876555,3.3085999,4.0149455,10,5,1,0,-1.212,-3.0825901,9.2935705,0,1,16,1,3,5,1,0,0,3.2978964,-3.2978964,0.10628451,0.1189777,25.592316,79.93119,14.714787,26.509127,41.296692,12.949531,17.440542,66.422241,0,0,5.6825762,19.249496,13.703812,31.070162,0.61724591,0.38393316,0.18057035,0.38275409,0.61606687,0.20218372,218.85225,136.12828,64.023468,135.71024,218.43419,71.686768,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,354.56247,0,0,0,354.56247,0,6,0,3,0,0,1,-1.08076,122.67597,15.173408,43.268166,39.365837,6.37115,33.57106,0,35.286369,0,96.02774,9.6436901,47.724434,135.11197,21.135065,25.777098,5.513495,35.286369,54.539246,66.652031,155.05,0.40063059,5.8579812,3.218976,9.2616816,354.56247,459.33908,38.498993,0,0,5.6825762,175.98361,48.280186,98.449257,376.36899,1698,49,144,0.080096439,0,0.2988666,0,0,0,0,0,0,0,0,0.37896302,0,negative
911,FC(F)(F)c1cc(ccc1)\C(=N/OCCCCC(O)=O)\c1cccnc1,ridogrel,Source Mulliner,49.29248,0,0,3,4,4,0,12,0,43,2,6,26,19,77.274094,1.7970719,0,0,18,0,3,17,0,2,3,0,0,1.868006,-2.5584776,-0.58312136,0.6470952,2.570786,-2.5080752,-0.4884901,0.74943441,2.6429467,-2.3379018,-0.45119077,0.79498369,2.7913842,26.38752,8,0.2962963,12,44,2,27,5,9,0.33333334,30,0,18.993353,13.73926,10.447229,11.872033,12.376029,7.8748689,5.6689377,7.3130798,0,0,0.82530445,13,0,-0.77141804,-0.38975346,0.078652091,2.4761255,-0.87275553,-0.31356901,0.25918278,2.5657504,-0.52572811,-0.20194504,0.17897283,2.7446551,22.29081,11.111111,7.8810234,16.585859,8.1622238,5.7365189,5.2068267,5,1,1,0,4.3257599,-3.76495,9.2021894,0,1,13,1,2,8,0,4.6339998,-4.6339998,2.1036215,-2.1036215,0.19843853,0.15747483,72.202538,59.813694,6.6995511,0,10.324173,14.708499,9.0455017,54.167339,36.764713,10.885262,35.725906,5.9023595,19.249496,7.7675405,0.8048178,0.49660408,0.095903181,0.19518219,0.50339592,0.099279016,276.259,170.46262,32.919395,66.997574,172.79396,34.078175,0.46153846,0.85714287,4.6339998,-4.6339998,0.25118688,0.14026758,0.60595196,0.45233956,0.23169422,0.39404806,0.54766041,0.16235383,207.99699,155.26852,79.530563,135.25958,187.98804,55.729019,7,1,2,0.25118688,0.14026758,1,4.4358001,0,27.287741,35.080978,46.311485,9.5567245,19.399862,7.7595162,140.28783,56.605217,44.880341,8.8875799,35.080978,81.065735,33.144741,9.5567245,0,196.89304,31.428471,0,71.779999,0.40176207,5.7548876,3.5645461,9.1073828,343.25656,443.88345,16.567839,0,0,0,256.33096,27.31041,43.701679,366.33899,1847,35,126,0.20996687,0,0.1586611,0,0.3,0,0,0,0,0,0,0.66862798,0,negative
912,S1C(c2cc(OCC)c(OCCCCC)cc2)C(=O)NC1=O,risarestat,Source Mulliner,49.370651,0,0,3,4,4,0,6,0,43,1,5,22,15,69.090721,1.6067609,0,0,16,0,0,21,0,1,4,0,1,1.8454927,-2.6203263,-0.5280422,0.38947433,2.570323,-2.5269182,-0.49050781,0.48874107,2.7008481,-2.3769727,-0.3030318,0.60123235,2.8287673,31.645348,8,0.34782609,6,44,2,23,6,8,0.34782609,36,0,15.949383,13.702673,10.344935,11.120955,10.651397,8.4429235,5.2295976,6.0472069,1,1,0.76707935,13,0,-0.79437286,-0.41590625,0.044721324,2.5287232,-1.1719066,-0.31396738,0.15726851,2.6542203,-0.53050107,-0.21106045,0.14509633,2.7993536,18.340265,9.333333,5.2631578,15.762103,7.9601054,4.4639125,5.7030907,5,1,1,0,3.75174,-5.1023898,8.8081017,0,1,11,1,2,8,0,3.3180001,-3.3210001,1.9219468,-1.9219468,0.14948715,0.17814438,51.184631,64.025673,17.54805,8.6190128,12.949531,14.925592,0,73.927956,48.405209,0,0,0,27.270733,5.0075121,0.81426346,0.47739625,0.099666081,0.18573657,0.52260375,0.086070485,263.71054,154.6114,32.278244,60.15337,169.25249,27.875124,0.46153846,0.85714287,3.3180001,-3.3210001,0.2323689,0.17163505,0.63235605,0.28101963,0.16068126,0.36764392,0.71898037,0.20696266,204.7973,91.012115,52.038864,119.0666,232.85179,67.027733,7,0,2,0.2323689,0.17163505,1,3.7739,40.010525,8.8827257,23.862217,41.852516,3.185575,0,0,52.929554,59.381172,133.22064,8.6613703,47.724434,21.999775,18.01075,16.448387,0,109.53477,50.735245,98.871574,64.629997,0.4530769,5.523562,3.4143164,8.6099625,323.86389,421.61609,32.141354,0,0,5.6825762,240.85561,27.875124,37.823929,323.41299,1157,30,106,0.54229504,1,0.24145667,0,0.3,0,0,0,1,0,1,2.0837517,1,positive
913,Clc1cncc(Cl)c1NC(=O)c1cc(OCC2CC2)c(OC(F)F)cc1,roflumilast,Source Mulliner,49.335102,0,0,3,4,4,0,12,0,40,1,5,26,20,79.332397,1.98331,0,0,17,2,2,14,0,2,3,0,0,1.5486709,-2.3794129,-0.65180194,0.65870357,2.7813904,-2.4164877,-0.48055014,0.7669785,2.8715794,-2.1320882,-0.40708518,0.86602545,3.0260527,25.320898,7,0.25,12,42,1,28,3,8,0.2857143,29,0,18.681435,14.858446,9.6627722,10.853006,12.435561,8.5136061,4.7901292,6.0075679,0,0,0.90725172,12,0,-0.79830629,-0.42560688,0.056184907,2.4569638,-0.99310213,-0.30079961,0.26019999,2.5782316,-0.49768808,-0.20793448,0.21427944,2.7309279,20.727041,9.4674559,5.5177011,17.749449,8.0544319,4.6722283,5.498528,5,1,1,1,3.9366601,-4.3786502,9.5481148,0,1,15,1,3,7,1,4.54,-4.5419998,2.1911421,-2.1911421,0.16030237,0.15600364,57.027302,60.548038,21.182425,8.6190128,0,12.949531,18.529541,54.167339,59.163895,0,23.817272,0,21.753254,2.6406472,0.83586001,0.47456884,0.071662821,0.16414,0.52543116,0.09247718,284.52527,161.5424,24.3939,55.872971,178.85585,31.479071,0.5,1,4.54,-4.5419998,0.21145375,0.13650374,0.69664782,0.47456884,0.14163166,0.30335218,0.52543116,0.1617205,237.13771,161.5424,48.21117,103.26055,178.85585,55.049377,6,0,3,0.21145375,0.13650374,1,5.0309,21.999775,40.055065,18.339535,20.926258,31.458588,0,7.0012131,87.358269,37.736813,121.46112,9.3503199,23.862217,68.705528,4.4107962,39.01318,20.767498,125.09508,26.185041,78.297287,60.450001,0.41210872,5.8073549,3.4612992,9.1162252,340.39825,444.43231,24.25701,0,0,5.6825762,283.83743,12.949531,29.939585,403.21198,1769,38,134,0.59701353,1,0.26074398,0,0.2,0,2,1,0,0,2,2.0577576,1,positive
914,OC=1[C@]2(O)[C@@H](C[C@H]3C(=C2O)C(=O)c2c(cccc2O)[C@]3(O)C)[C@H](N(C)C)C(=O)C=1C(=O)NCN1CCCC1,rolitetracycline,Source Mulliner,79.240166,0,0,3,5,10,0,6,0,71,8,18,38,23,113.03019,1.5919745,0,0,27,0,0,33,0,3,8,0,0,1.4934882,-2.7833145,-0.54482734,0.56226254,2.8347857,-2.8557503,-0.54515535,0.5705626,2.8312397,-2.5500426,-0.35791528,0.69074231,3.0644794,43.569832,4,0.095238097,6,75,5,42,4,5,0.11904762,64,0,27.731321,21.561983,16.706743,17.869514,17.828165,12.733816,8.2985477,9.7430353,5,0,0.78422213,15,0,-0.85347742,-0.43824831,0.077515446,3.1978364,-1.1627301,-0.37476784,0.052754655,3.1902742,-0.52623183,-0.23438028,0.17592566,3.4346538,29.490931,10.682112,4.5359998,24.222681,8.724823,3.6903777,5.5615425,11,6,0,3,0.433,-2.6411901,13.422332,0,1,26,0,5,5,4,7.8460002,-7.8460002,3.9217637,-3.9217637,0.065967739,0.097813904,118.1663,65.547188,10.667059,25.536053,51.620865,12.949531,0,105.79244,24.509808,0,0,0,40.700764,38.974594,0.70827889,0.42465651,0.1611346,0.29172108,0.57534349,0.13058649,350.21884,209.9776,79.675354,144.24574,284.487,64.570396,0.46666667,0.875,7.8460002,-7.8460002,0.078511342,0.10323732,0.46715471,0.27863306,0.1611346,0.53284526,0.72136694,0.37171069,230.99147,137.77419,79.675354,263.47311,356.6904,183.79778,8,0,5,0.078511342,0.10323732,1,0.78130001,94.166428,22.882633,51.706402,105.66036,39.054958,82.652382,0,52.929554,56.605217,38.569443,13.42802,71.586647,82.404305,77.602798,32.454552,0,109.53477,71.523911,99.120392,170.87,0.32014427,6.3923173,3.5879135,10.237867,494.4646,672.73541,13.566921,0,0,5.6825762,277.9837,54.657089,114.21794,527.57397,4072,83,218,0.050801761,0,0.57015771,1,0.3,0,0,0,0,0,1,0.92095947,0,negative
915,Clc1ccc(cc1)-c1oc(COC(C(O)=O)(C)C)c(n1)C,romazarit,Source Mulliner,43.556686,0,0,3,4,4,0,11,0,37,2,6,21,13,62.146416,1.6796329,0,0,15,1,0,16,0,1,4,0,0,1.8170247,-2.5325544,-0.56307322,0.52891731,2.5935352,-2.5894873,-0.40784988,0.68472904,2.5701632,-2.3182187,-0.24094093,0.76822156,2.7998734,24.021313,5,0.22727273,11,38,1,22,5,5,0.22727273,26,0,15.620955,12.769573,9.5165081,10.499636,9.792531,6.7678595,4.4249206,5.5739336,0,0,0.80377787,12,0,-0.8021304,-0.38289908,0.017548762,2.4566684,-0.92089891,-0.26386139,0.1183196,2.5435569,-0.51620579,-0.21605732,0.19305076,2.7003732,17.355371,7.0507812,4.4875345,14.494967,5.8322926,3.684654,4.0256615,5,1,1,0,2.891,-4.8521299,8.0502338,0,1,11,1,2,5,0,3.4419999,-3.4419999,1.9362499,-1.9362499,0.15043309,0.22602357,45.11676,32.291866,14.951293,8.458519,23.273705,14.708499,0,105.26265,29.581947,0,0,5.6825762,13.566921,12.775052,0.77097261,0.5459131,0.10476845,0.22902739,0.4540869,0.12425894,235.66304,166.86914,32.024548,70.006752,138.80064,37.982204,0.5,1,3.4419999,-3.4419999,0.19145845,0.1888437,0.72205937,0.38958588,0.10476845,0.2779406,0.61041415,0.17317216,220.71175,119.08463,32.024548,84.958046,186.58516,52.933495,6,0,2,0.19145845,0.1888437,1,3.94962,0,24.530994,34.862103,25.385227,8.2055683,9.5073462,3.5006065,78.778305,0,160.05295,7.8394799,44.36945,16.78553,25.385227,11.706175,8.2055683,91.498993,7.7454643,139.12669,72.559998,0.46827638,5.4594316,3.3536527,8.4647818,305.6698,385.36642,8.1863317,0,0,0,216.52759,38.620304,35.320175,309.74899,1013,30,108,0.19227454,0,0.16281442,0,0.2,0,0,0,0,0,0,0.55508894,1,positive
916,SC[C@H]1NC(=O)[C@H](CC(=O)C[C@H](OC(=O)[C@@H](NC(=O)/C(/NC1=O)=C/C)C(C)C)\C=C\CCS)C(C)C,romidepsin,Source Mulliner,83.916924,0,0,2,4,5,0,0,0,75,3,8,36,20,122.66965,1.6355953,0,0,25,0,0,39,0,3,6,0,2,3.2935433,-2.67168,-0.55722141,0.5124011,2.6969528,-2.7998333,-0.49126893,0.51257193,2.7082148,-2.4342787,-0.36966303,0.66481704,2.9371591,55.881073,6,0.16666667,0,75,7,36,5,6,0.16666667,68,0,27.413485,23.364458,16.731686,17.585058,16.941196,13.400049,8.4648848,9.3742456,4,0,0.76625937,14,0,-0.81590718,-0.4029555,0.048406664,2.9747326,-1.1655697,-0.38273415,0.079168677,2.9419351,-0.53219831,-0.19524676,0.1754486,3.210568,34.027779,17.560764,11.741459,29.795296,15.315734,10.212019,12.676023,9,3,1,1,2.2739999,-5.5487199,14.606709,0,1,18,0,0,18,3,6.9629998,-6.9629998,3.6059623,-3.6059623,0.079192527,0.095284417,147.5108,30.497244,37.012188,25.857038,25.899061,27.65803,0,38.126366,111.75542,0,52.725979,0,67.834602,2.9144292,0.78107071,0.48143896,0.12460397,0.21892931,0.51856101,0.094325334,443.48505,273.35681,70.749031,124.30612,294.43436,53.557091,0.35714287,0.55555558,6.9629998,-6.9629998,0.094643116,0.10483987,0.50569153,0.28221595,0.28221595,0.49430844,0.71778405,0.2120925,287.1272,160.23973,160.23973,280.66397,407.55145,120.42425,9,1,1,0.094643116,0.10483987,0.52777779,1.9848,54.032253,29.209425,144.74356,34.467129,13.232388,2.7567475,0,52.929554,148.81944,166.63008,14.45131,130.31097,0,67.264641,17.189335,0,109.53477,63.676556,258.8443,208.27,0.30954343,6.1699252,3.4954047,10.120606,567.7912,706.98511,67.834602,0,0,17.047728,312.64511,127.28839,84.882332,541.73401,3773,57,168,0.2755948,0,0.35929734,0,0.6,1,2,1,3,1,3,5.2348924,1,positive
917,Clc1ccc(OC(C(OCCCOC(=O)c2cccnc2)=O)(C)C)cc1,ronifibrate,Source Mulliner,54.065861,0,0,3,4,4,0,12,0,46,0,4,26,18,75.325027,1.6375005,0,0,19,1,0,20,0,1,5,0,0,1.5728196,-2.5445337,-0.57728201,0.65271783,2.5989552,-2.6314754,-0.48902202,0.73873311,2.5433433,-2.3253181,-0.44852304,0.78866482,2.8107235,31.268141,8,0.2962963,12,47,2,27,4,10,0.37037036,33,0,18.993353,15.362471,11.740123,13.164926,12.381847,8.4508238,5.5653839,7.0714984,0,0,0.7863152,17,0,-0.76586211,-0.37800694,0.018891029,2.494143,-0.93330866,-0.26386139,0.15113848,2.5311172,-0.52282405,-0.20015161,0.19305076,2.7288287,22.29081,11.111111,7.8810234,17.995138,8.8882742,6.2632689,6.1517587,6,0,1,0,3.60974,-4.35184,10.024688,0,1,12,1,2,8,0,4.059,-4.0599999,2.1083925,-2.1083925,0.14004996,0.15594797,72.134666,91.75428,0,0,0,29.416998,0,119.72609,29.581947,0,0,0,32.816418,7.5112681,0.81787127,0.49520788,0.10531026,0.18212874,0.50479215,0.076818481,313.19699,189.63573,40.327686,69.744682,193.30594,29.416998,0.47058824,0.8888889,4.059,-4.0599999,0.16235526,0.15270936,0.73978472,0.37457156,0.10531026,0.26021528,0.62542844,0.15490502,283.2944,143.43906,40.327686,99.64727,239.50261,59.319584,9,0,2,0.16235526,0.15270936,1,3.6826999,10.999887,32.276459,45.861992,41.852516,27.047791,0,3.5006065,140.28783,18.868406,111.04411,9.6254501,69.724205,27.785418,0,11.929609,0,159.15622,57.343445,105.80067,74.720001,0.40176207,5.7548876,3.8476455,9.0551376,382.94168,480.49942,35.320175,0,0,0,298.96109,34.424511,35.320175,377.82401,2117,35,126,0.20303398,0,0.21588063,0,0.6,1,0,0,0,0,1,1.0189146,1,positive
918,Oc1[nH]c2c(c1)c(ccc2)CCN(CCC)CCC,ropinirole hydrochloride;ropinirole,Source Mulliner,47.165031,0,0,1,2,2,0,9,0,43,2,4,19,15,57.290283,1.3323323,0,0,16,0,0,24,0,2,1,0,0,1.8078187,-2.712852,-0.43373433,0.53284955,2.6094649,-2.7492268,-0.31114188,0.62914836,2.6289594,-2.434268,-0.26105979,0.68974036,2.8827367,28.876968,7,0.34999999,10,44,0,20,8,7,0.34999999,34,0,13.664926,11.946469,10.552042,11.380469,9.2407131,7.2614241,5.5891342,6.6221218,0,0,0.65740132,10,0,-0.85899001,-0.32323772,0.028448081,2.6439295,-0.95489073,-0.27874714,0.11440921,2.7273369,-0.52522135,-0.1437481,0.15178871,2.9095151,15.39,7.6952662,4.2314048,12.537684,6.1925321,3.372556,4.0863166,3,2,1,0,4.454,-2.61497,7.9799018,0,1,10,1,2,7,0,2.3069999,-2.3080001,1.4117185,-1.4117185,0.15503083,0.24480315,98.877365,17.061544,12.949531,8.6190128,10.324173,0,0,79.20694,62.005161,0,0,0,0,7.9044313,0.93861353,0.50216353,0.026618894,0.061386485,0.49783647,0.034767594,278.71954,149.11653,7.9044313,18.228603,147.83162,10.324173,0.5,1,2.3069999,-2.3080001,0.19505852,0.35095319,0.77677011,0.26484346,0.026157901,0.22322987,0.73515654,0.19707197,230.66046,78.644775,7.7675405,66.287697,218.30338,58.520161,5,0,2,0.19505852,0.35095319,0,3.5379701,25.385227,3.1243138,16.78553,55.318733,3.185575,18.868406,0,75.289841,37.736813,71.466629,8.0689497,0,28.509541,16.78553,8.0001755,4.7171016,127.17796,55.318733,66.652031,39.259998,0.5023343,5.321928,3.1618545,8.1913157,296.94815,396.07617,0,0,0,5.6825762,241.49152,12.949531,19.249496,260.38098,759,25,92,0.60009611,1,0.19108033,0,0,0,0,0,0,0,1,0.79117644,1,positive
919,O=C1c2c(N(C=C1C(O)=O)CC)cc(cc2)-c1ccncc1,rosoxacin,Source Mulliner,43.861103,0,0,1,1,4,0,12,0,36,2,6,22,15,56.572575,1.5714605,0,0,17,0,0,14,0,2,3,0,0,1.6985778,-2.5085957,-0.62203175,0.67778689,2.4538975,-2.5319843,-0.5535866,0.75774574,2.5000141,-2.2077346,-0.45260891,0.82733744,2.7671864,20.520899,3,0.125,12,38,3,24,3,3,0.125,23,0,15.68987,11.984046,9.8259087,11.405413,10.613392,6.924119,4.9778328,6.7315116,0,0,0.75400633,11,0,-0.81959808,-0.43960115,0.11215753,2.5364189,-0.94471425,-0.3441276,0.15263738,2.6391799,-0.50721562,-0.22799462,0.21798328,2.8427105,16.84375,7.2664361,3.4404707,11.34816,4.7945843,2.2359011,2.4731686,5,1,1,0,2.0929999,-3.53949,8.2656813,0,1,17,1,3,3,0,3.779,-3.779,1.6774508,-1.6774508,0.17641589,0.19516174,93.665092,34.123089,2.2085397,0,18.782692,14.708499,0,53.436695,31.002581,0,0,0,32.816418,7.7675405,0.74325031,0.43333936,0.14066686,0.25674969,0.56666064,0.11608283,214.43599,125.02323,40.583958,74.07515,163.48792,33.491192,0.45454547,0.83333331,3.779,-3.779,0.18682191,0.17200318,0.69752479,0.41109121,0.14066686,0.30247521,0.58890879,0.16180836,201.24367,118.60439,40.583958,87.267471,169.90675,46.683517,6,0,3,0.18682191,0.17200318,1,2.7397001,3.1243138,30.218605,23.862217,43.824806,27.047791,3.185575,0,146.23015,0,36.082764,8.27423,47.724434,16.78553,28.509541,6.37115,9.1278973,139.85899,31.872654,33.326015,70.5,0.46637034,5.5849624,3.1810288,8.6321373,288.51114,390.32828,19.249496,0,0,0,205.18266,23.167019,46.383339,294.31,1016,38,116,0.22088794,0,0.090953834,0,0,0,0,0,0,0,0,0.31184179,0,negative
920,S(=O)(=O)(N(C)c1nc(-c2ccc(F)cc2)c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(n1)C(C)C)C,rosuvastatin,Source Chen,70.292793,0,0,3,5,8,0,12,0,63,4,12,33,21,110.98976,1.7617422,0,0,22,0,1,30,0,3,6,0,1,2.1676097,-2.6604264,-0.55627179,0.5400461,2.6661859,-2.6859674,-0.50154006,0.52068794,2.677738,-2.4296262,-0.37324831,0.70268804,2.893466,46.053211,11,0.32352942,12,64,1,34,7,11,0.32352942,51,0,24.921921,19.880615,14.369879,15.430357,15.28962,12.325668,6.8548427,8.0705166,2,0,0.79889774,14,0,-0.84029102,-0.39271292,0.077285469,2.8424935,-0.95691133,-0.38361332,0.051420577,2.9218998,-0.53008127,-0.20326944,0.16521385,3.1194859,29.231834,12.807997,8.8642664,24.934311,10.868161,7.4932246,8.2118216,9,3,1,0,1.408,-4.1213799,12.344172,0,1,12,0,2,10,2,0,0,2.9859099,-2.9859099,0.087766781,0.13117953,115.69721,44.103485,21.817003,10.105608,51.696259,14.708499,0,68.429932,94.021683,0,0,11.908636,13.566921,34.667774,0.73675466,0.46304199,0.12511015,0.26324531,0.53695798,0.13813518,354.17493,222.59494,60.14333,126.54809,258.12805,66.404755,0.5,1,0,0,0,0,1,0,0,0,1,0,480.72302,0,0,0,480.72302,0,7,0,2,0,0,1,2.32107,52.289013,89.488213,52.561275,25.385227,5.9423227,83.456764,4.4107962,76.51506,56.605217,83.511238,12.19662,72.033905,99.301628,36.024807,23.290417,7.8414154,146.04636,7.7454643,137.88113,140.92,0.33706582,6.0874629,3.6391225,9.8270016,480.72302,605.28522,43.381676,0,0,0,308.44006,40.495682,97.649361,483.561,3228,51,166,0.081267335,0,0.52071762,1,0.699999988079071,1,2,1,2,1,4,5.3019848,1,positive
921,O1CCn2c3c(c(C4=C(c5c6c(n(CC[C@H]1CN(C)C)c5)cccc6)C(=O)NC4=O)c2)cccc3,ruboxistaurin,Source Mulliner,74.756203,0,0,3,4,4,0,18,0,63,1,5,35,26,94.601875,1.5016171,0,0,28,0,0,28,0,4,3,0,0,1.3355132,-2.6848159,-0.54191685,0.5912652,2.6363602,-2.7515626,-0.45694143,0.69221497,2.6410851,-2.4276268,-0.40684479,0.75406528,2.8835697,41.041798,2,0.050000001,20,68,3,40,5,2,0.050000001,45,0,24.10372,19.952772,16.886387,18.957455,17.008039,12.037895,7.7985473,10.265986,1,0,0.72708064,12,0,-0.87081397,-0.40482673,0.047958549,2.9843462,-1.1736389,-0.31363899,0.12991126,3.0650551,-0.5221867,-0.19187912,0.16849621,3.2758245,25.2875,10.636599,4.8188233,18.403559,7.6634116,3.446558,4.0295444,7,1,1,0,4.6199999,-5.11902,13.447594,0,1,34,0,5,11,3,5.1999998,-5.1999998,2.6464353,-2.6464353,0.098244369,0.14112619,146.48669,88.254089,0,8.6190128,0,25.899061,0,79.688499,73.529427,0,0,0,27.270733,2.503756,0.87689686,0.40462554,0.065836161,0.12310313,0.59537446,0.057266973,396.57773,182.99242,29.774488,55.67355,269.25885,25.899061,0.33333334,0.5,5.1999998,-5.1999998,0.11846154,0.15576923,0.5495978,0.39606684,0.13989197,0.4504022,0.60393316,0.31051025,248.5563,179.12173,63.266319,203.69496,273.12955,140.42865,8,1,6,0.11846154,0.15576923,1,4.0465002,18.01075,17.440067,65.19297,39.365837,6.37115,65.794373,0,191.37955,18.868406,36.879158,13.71607,58.724319,6.9224992,18.01075,12.839799,15.805352,231.32175,49.883404,65.794373,68.5,0.34815767,6.321928,3.3240993,10.037086,452.25128,644.4361,29.637598,0,0,5.6825762,368.74023,25.899061,35.320175,468.55698,3169,64,198,0.28194571,0,0.71282077,1,0.8,1,3,1,2,1,4,4.7947664,1,positive
922,Clc1ccc(OC(C(OCC(OC(=O)c2ccccc2OC(=O)C)COC(=O)C(Oc2ccc(Cl)cc2)(C)C)=O)(C)C)cc1,salafibrate,Source Mulliner,90.037376,0,0,3,4,6,0,18,0,76,0,6,44,30,119.62321,1.5739896,0,0,32,2,0,32,0,0,10,0,0,1.6158406,-2.5599685,-0.54528141,0.59626234,2.6318161,-2.7038655,-0.4592869,0.68157226,2.5408423,-2.3480361,-0.40228716,0.7808665,2.836324,51.150623,13,0.28260869,18,78,4,46,4,17,0.36956522,56,0,32.492989,26.270037,19.919767,22.250347,20.657541,14.137141,9.536581,12.220346,0,0,0.80794418,20,0,-0.76414692,-0.38801366,0.018679734,2.7574923,-0.9345507,-0.27093813,0.13975437,2.7663891,-0.52149761,-0.21232738,0.19305076,2.9885616,38.448013,17.953136,12.8576,31.867195,14.812242,10.57448,10.727832,10,0,0,2,6.5099602,-9.4033298,16.523338,0,1,18,0,3,13,4,6.6799998,-6.6820002,3.659781,-3.659781,0.081077658,0.089841314,91.76796,129.99825,4.9049287,0,0,58.833996,0,197.53975,83.673698,0,0,0,56.771439,12.518781,0.79854959,0.55109876,0.10894538,0.20145038,0.44890124,0.092505001,507.88458,350.50366,69.290222,128.12422,285.50513,58.833996,0.5,1,6.6799998,-6.6820002,0.098652698,0.085303798,0.74382156,0.43319049,0.10894538,0.25617841,0.56680954,0.14723304,473.07706,275.51297,69.290222,162.93173,360.49585,93.64151,10,0,3,0.098652698,0.085303798,1,6.2456999,32.999664,30.981857,111.05496,41.852516,27.047791,0,7.0012131,211.71822,0,260.65765,16.119049,128.44853,32.999664,0,32.385723,0,211.71822,72.834373,244.92737,123.66,0.27577007,6.523562,4.0410609,10.660224,636.00879,801.42169,59.275196,0,0,0,485.10715,68.849022,59.275196,647.50397,7684,66,222,0.15993145,0,0.46735266,0,1,1,4,1,4,1,3,6.627284,1,positive
923,Fc1cc(F)ccc1C1(OC(CO1)COc1ccc(N2CCN(CC2)c2ccc(N3C=NN(C(CC)C)C3=O)cc2)cc1)Cn1ncnc1,saperconazole,Source Mulliner,100.06013,0,0,3,4,7,0,23,0,87,0,7,49,32,147.58994,1.696436,0,0,35,0,2,38,0,8,4,0,0,0.80673105,-2.7235858,-0.60019922,0.57621557,2.7020035,-2.8536105,-0.495882,0.7732513,2.6887174,-2.4148068,-0.42035413,0.77672273,2.936089,61.873867,11,0.2,23,93,2,55,5,11,0.2,68,0,33.959244,27.36109,21.394459,23.829851,23.813633,16.407602,9.4935236,11.883743,3,3,0.76952565,27,0,-0.83613062,-0.41177312,0.017096255,2.8787272,-1.0168697,-0.31106913,0.16445385,2.9306774,-0.52541465,-0.19827577,0.1832317,3.1446259,37.320992,16.989586,8.707819,27.821836,12.582887,6.4195046,7.1444697,12,0,0,3,5.2659998,-7.6946902,17.937624,0,1,39,0,7,14,5,8.2220001,-8.2220001,3.9721117,-3.9721117,0.088438846,0.08611542,148.87802,129.24895,112.64588,0,1.1085443,0,17.440542,149.99803,18.747677,0,18.842079,43.066769,0,7.5112681,0.89323795,0.3678306,0.078114271,0.10676205,0.63216937,0.02864778,578.36066,238.16582,50.578037,69.127121,409.32193,18.549088,0.48148149,0.9285714,8.2220001,-8.2220001,0.085623935,0.10192167,0.67483419,0.31882083,0.070430435,0.32516581,0.68117917,0.25473538,436.94687,206.4326,45.602844,210.54088,441.05518,164.93803,14,1,7,0.085623935,0.10192167,1,5.7919998,20.372829,43.056854,67.477959,115.61083,3.185575,16.663008,0,227.64609,18.868406,152.38773,17.996901,45.861992,95.81002,27.614977,18.879622,8.2702427,264.95407,120.44079,83.437561,100.79,0.26834276,6.7813597,4.5460687,10.878242,647.48779,874.22296,45.602844,0,0,0,481.91605,92.920639,45.602844,672.737,12096,81,268,0.32574511,0,0.84435308,1,0.9,1,4,1,4,1,4,7.0700984,1,positive
924,Brc1c2cc(ccc2oc1-c1ccccc1NS(=O)(=O)C(F)(F)F)Cn1c(C(=O)N)c(nc1CC)C1CC1,saprisartan,Source Mulliner,73.898445,0,0,3,5,4,0,20,0,60,2,6,38,25,119.45465,1.9909108,0,1,25,0,3,22,0,4,4,0,1,1.2464809,-2.4234779,-0.57439917,0.62812686,2.7527547,-2.5211368,-0.46495816,0.71182323,2.8914905,-2.1689048,-0.42531431,0.80729002,3.0028422,41.599552,8,0.19047619,21,64,1,42,4,9,0.21428572,42,0,27.405048,22.374599,14.447229,16.206377,17.908016,13.970144,7.8347692,9.9562559,0,0,0.9332794,16,0,-0.83328682,-0.40102103,0.060943071,2.763304,-1.3703951,-0.32538378,0.20055082,2.8841724,-0.51332384,-0.19433868,0.20057401,3.0578687,29.490931,11.349586,5.7265496,24.815628,9.5036545,4.7787862,6.2062936,8,3,0,2,5.6147599,-8.77283,14.019598,0,1,24,0,5,7,3,7.1939998,-7.1939998,3.0623856,-3.0623856,0.22402912,0.14814925,62.471806,69.151573,44.912762,17.238026,0,12.949531,11.021564,87.745827,115.74811,0,2.5295215,37.6991,13.566921,9.1548758,0.82570463,0.55028927,0.12478768,0.17429534,0.44971073,0.049507663,399.79761,266.44434,60.420895,84.391991,217.74525,23.971094,0.5,1,7.1939998,-7.1939998,0.1852933,0.11120378,0.63133878,0.52540618,0.2176335,0.36866125,0.47459379,0.15102775,305.68765,254.39622,105.37588,178.50194,229.79338,73.126068,8,0,5,0.1852933,0.11120378,1,6.1736698,32.897186,94.644768,6.6407428,0,34.889206,31.430857,4.4107962,139.54587,37.736813,145.35678,13.93524,81.541252,63.56496,9.1797791,15.437786,68.102501,198.54709,5.2587838,85.920853,120.22,0.32014427,6.3923173,3.8535478,10.204605,484.18961,655.15106,51.266022,0,0,25.817696,329.35025,53.666496,77.083717,611.43896,4803,68,214,0.077843718,0,0.79785842,1,1,1,4,1,4,1,4,6.8757019,0,negative
925,Clc1ccc(OC(C(SCCC(NC(=O)C)C(O)=O)=O)(C)C)cc1,serfibrate,Source Mulliner,51.68586,0,0,2,4,5,0,6,0,44,3,8,24,15,78.166786,1.776518,0,0,16,1,0,20,0,1,5,0,1,2.3757079,-2.5692749,-0.54225659,0.49804115,2.6144195,-2.7243462,-0.48760176,0.57730675,2.5797138,-2.3175011,-0.30304265,0.73058856,2.8787999,30.014139,8,0.33333334,6,44,3,24,5,10,0.41666666,35,0,18.328062,15.23981,10.300965,11.206742,11.113898,8.5965376,4.7682905,5.7406001,1,1,0.82985699,14,0,-0.8155579,-0.37296572,0.03842704,2.5326526,-1.1624414,-0.32208434,0.096806332,2.5698915,-0.51598507,-0.2105438,0.20553413,2.7963314,22.041666,10.222222,8.297143,19.602695,9.0424681,7.3112912,7.3856978,6,2,1,0,3.049,-4.5806999,9.5175943,0,1,6,1,1,9,0,4.5999999,-4.6009998,2.2033432,-2.2033432,0.12807931,0.15623905,89.394814,29.78545,3.1459606,8.6190128,33.708286,14.708499,0,95.216286,49.342564,0,0,0,40.700764,10.408187,0.73461914,0.5217393,0.1362797,0.26538086,0.4782607,0.12910116,275.50409,195.6678,51.108952,99.525734,179.36203,48.416782,0.5,1,4.5999999,-4.6009998,0.14326087,0.15866116,0.62208688,0.39855799,0.18897049,0.37791315,0.60144204,0.18894266,233.30112,149.47113,70.869568,141.7287,225.55869,70.859131,7,0,1,0.14326087,0.15866116,1,2.7365999,29.010639,17.057018,75.568619,42.61879,0,0,3.5006065,70.572739,18.868406,176.58966,9.3482504,71.586647,10.999887,43.395977,12.726004,0,89.441139,34.290581,171.34624,92.699997,0.41381684,5.5849624,3.6031258,8.8527956,375.02982,450.50775,29.637598,0,0,5.6825762,254.07275,38.092613,62.454014,373.85699,1566,32,114,0.20335142,0,0.10627665,0,0.4,0,0,0,0,0,0,0.70962811,1,positive
926,Clc1ccc(OC(C(OCCCOC(=O)C(Oc2ccc(Cl)cc2)(C)C)=O)(C)C)cc1,simfibrate,Source Mulliner,66.988617,0,0,3,4,4,0,12,0,57,0,4,31,23,88.711601,1.5563438,0,0,23,2,0,26,0,0,6,0,0,1.6118855,-2.5593648,-0.56678259,0.58075309,2.6118426,-2.6477354,-0.33591929,0.69703615,2.5528963,-2.3394399,-0.32379648,0.80534798,2.8245118,38.843384,10,0.3125,12,58,2,32,4,12,0.375,44,0,23.070704,19.457399,14.740123,16.242277,14.492838,10.486971,7.1427345,8.8433371,0,0,0.79622906,20,0,-0.76695085,-0.37800694,0.01239455,2.6040523,-0.9345507,-0.26386139,0.13212726,2.6384182,-0.52457893,-0.16124682,0.19513199,2.8340697,27.246094,12.459259,9.408,24.018274,10.935048,8.2305593,8.4722891,6,0,1,1,5.8394799,-7.07551,12.139608,0,1,12,0,2,10,2,4.2779999,-4.2800002,2.368432,-2.368432,0.12428256,0.13882583,68.754898,98.004257,0,0,0,29.416998,0,181.73126,59.163895,0,0,0,27.133842,10.015024,0.85963088,0.58631843,0.078336746,0.14036912,0.4136816,0.062032364,407.6543,278.04401,37.148865,66.565865,196.17615,29.416998,0.5,1,4.2779999,-4.2800002,0.15404394,0.13317756,0.79657453,0.40983492,0.078336746,0.20342545,0.59016508,0.12508871,377.75171,194.35199,37.148865,96.468452,279.86816,59.319584,10,0,2,0.15404394,0.13317756,1,5.4849,21.999775,15.490929,69.724205,41.852516,0,0,7.0012131,141.14548,18.868406,222.08821,11.8853,69.724205,21.999775,0,17.48807,0,160.01389,57.343445,211.60135,71.059998,0.35309514,6,4.0526795,9.5658989,474.22015,589.47986,32.141354,0,0,0,389.14761,34.424511,32.141354,469.36099,3456,44,154,0.090719461,0,0.031320874,0,0.9,1,3,1,1,0,2,3.0220404,1,positive
927,Clc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC2(CC2)[C@H](N)C1)[C@@H]1C[C@@H]1F,sitafloxacin,Source Mulliner,54.442272,0,0,2,3,4,0,6,0,46,3,7,28,20,86.804802,1.8870609,0,0,19,1,2,18,0,3,3,0,0,1.4215304,-2.5115535,-0.60046566,0.63750869,2.9186265,-2.7446413,-0.55912119,0.77226597,2.9373114,-2.2501125,-0.40318602,0.83033264,3.1810565,27.719727,3,0.09375,6,50,3,32,3,3,0.09375,41,0,19.955301,15.547595,10.922285,11.8006,13.231688,9.5588408,6.0234389,6.9654918,3,0,0.87463593,11,0,-0.83672577,-0.45447716,0.12860687,2.8277986,-1.3636643,-0.34725353,0.20244239,2.8665173,-0.50959176,-0.25049111,0.26522917,3.0995221,19.933594,6.75,2.7777777,16.552151,5.5642161,2.277941,3.2892764,6,3,1,0,1.683,-4.0184898,9.7442465,0,1,22,1,5,4,1,5.5760002,-5.5760002,2.338969,-2.338969,0.12652119,0.13996519,99.669701,33.860966,33.934666,0,18.782692,14.708499,0,38.358845,29.581947,0,0,23.817272,27.133842,14.418659,0.70424557,0.3988145,0.1955615,0.2957544,0.6011855,0.1001929,235.40613,133.31056,65.369774,98.860962,200.95653,33.491192,0.45454547,0.83333331,5.5760002,-5.5760002,0.12661406,0.17754664,0.5999577,0.44891191,0.15993538,0.40004227,0.55108809,0.24010688,200.54613,150.05647,53.461136,133.72096,184.2106,80.259827,6,0,5,0.12661406,0.17754664,0.2857143,2.4881999,39.145817,13.433075,51.293411,62.264381,27.047791,3.185575,3.5006065,34.85754,56.605217,74.582367,9.9094696,47.724434,29.920227,40.754871,28.181932,38.410683,91.462761,50.312233,39.148643,86.870003,0.40790597,6,3.2608538,9.3597536,334.26709,468.56064,13.566921,0,0,0,231.30844,23.167019,58.443253,409.81998,1819,53,168,0.17927644,0,0.30028155,0,0.5,1,0,0,0,0,1,0.97955799,1,positive
928,Clc1ccc(OC(C(O[C@@H]2CC3=CC[C@H]4[C@@H]5CC[C@H]([C@@H](CC[C@H](C(C)C)CC)C)[C@]5(CC[C@@H]4[C@]3(CC2)C)C)=O)(C)C)cc1,sitofibrate,Source Mulliner,112.56679,0,0,2,3,2,0,6,0,102,0,2,43,39,122.62587,1.2022145,0,0,39,1,0,59,0,0,3,0,0,1.1628665,-2.949743,-0.4861815,0.51433969,2.9601738,-2.8636751,-0.30094227,0.60283995,3.0550923,-2.6908889,-0.27982578,0.63276303,3.2205451,69.709213,10,0.21276596,6,106,2,47,8,11,0.23404256,98,0,31.156126,29.142366,26.783728,27.741911,20.279697,18.010847,16.391703,17.546698,9,0,0.6703378,23,0,-0.81111699,-0.34849298,0.010908701,3.5422173,-0.93331879,-0.24891764,0.110775,3.6439576,-0.54388726,-0.17207587,0.12537897,3.7677078,34.337708,13.619213,6.9970846,32.230675,12.763721,6.5503383,9.5670557,3,0,0,2,11.32074,-15.21153,17.87715,0,1,26,0,5,10,3,2.7030001,-2.704,2.4224291,-2.4224291,0.12162084,0.13573128,230.58521,38.955765,0,0,0,14.708499,0,173.52811,165.23277,0,0,0,13.566921,5.0075121,0.94812387,0.55695724,0.028950863,0.051876124,0.44304273,0.022925263,608.30182,357.3353,18.574432,33.282932,284.24948,14.708499,0.47826087,0.91666669,2.7030001,-2.704,0.24380319,0.21079881,0.91793555,0.17400575,0.051494174,0.082064457,0.82599425,0.030570284,588.93347,111.63944,33.037876,52.651306,529.94531,19.613428,12,0,5,0.24380319,0.21079881,0.30232558,11.0867,10.999887,7.7454643,41.330753,0,30.875572,3.185575,3.5006065,88.215919,207.55246,311.00018,17.8249,34.862103,10.999887,30.875572,18.398258,0,295.76837,7.7454643,305.75677,35.529999,0.28994733,6.5545888,4.2274227,10.520927,641.58478,912.00433,16.070677,0,0,0,556.89056,17.212255,16.070677,611.35101,7402,81,238,0.25053582,0,0.80364931,1,0.7,1,3,1,3,1,4,5.7541852,1,positive
929,S(O[C@@H]1CC2=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(CC[C@@H]3[C@@]2(CC1)C)C)(O)(=O)=O,sodium prasterone sulfate,Source Mulliner,59.020203,0,0,3,4,5,0,0,0,53,3,8,25,18,76.65358,1.4462941,0,0,19,0,0,28,0,0,5,0,1,1.5121469,-2.9330056,-0.45805696,0.4617677,2.9351494,-2.8531711,-0.39346254,0.52810472,3.0104601,-2.6769562,-0.31393775,0.60854816,3.1911891,39.959797,2,0.071428575,0,56,2,28,5,2,0.071428575,54,0,18.03517,15.848557,12.543606,12.828063,11.633613,10.883945,8.3963957,8.7944603,6,0,0.77625382,12,0,-0.79191118,-0.36781916,-0.014845178,3.2597394,-0.8378967,-0.32450014,0.054529294,3.345129,-0.5387817,-0.19142888,0.10884851,3.4915862,18.367348,6,2.9266818,18.231764,5.9538145,2.9034629,4.3419414,5,1,1,0,2.0580001,-3.98857,9.4667482,0,1,20,1,4,2,0,3.5810001,-3.582,1.4494274,-1.4494274,0.18511891,0.20478442,119.60135,9.1703148,18.782692,0,0,16.512768,0,60.909191,83.975319,0,4.945097,10.208881,13.566921,0,0.88068748,0.51412356,0.070410825,0.11931254,0.48587641,0.048901718,297.38397,173.60541,23.775803,40.28857,164.06712,16.512768,0.5,1,3.5810001,-3.582,0.46551242,0.19095477,0.65824509,0.22270353,0.22270353,0.34175491,0.77729648,0.1190514,222.27129,75.200867,75.200867,115.40125,262.47168,40.200386,6,1,4,0.46551242,0.19095477,0.16,3.1406,22.930752,53.859299,49.163307,0,13.232388,3.185575,0,17.643185,150.94725,66.652031,9.2721596,80.579315,22.930752,13.232388,9.6542244,0,168.59042,5.6876111,76.939056,80.669998,0.43513325,5.8073549,3.3147709,8.9833536,337.67255,474.70813,18.512018,0,0,0,218.38603,24.971287,66.536804,368.49399,1410,49,148,0.21145156,0,0.25543231,0,0.2,0,2,1,2,1,2,3.6668839,1,positive
930,S(OC(CC(C)C)CCC(CCCC)CC)(O)(=O)=O,sodium tetradecyl sulfate,Source Mulliner,50.751789,0,0,2,3,4,0,0,0,49,3,7,19,14,66.611099,1.3594102,0,0,14,0,0,30,0,0,4,0,1,4.2192211,-2.7799439,-0.07403598,0.027354542,2.7275271,-2.6877439,-0.3339,0.123,2.8448238,-2.5294318,0.077739999,0.1057,2.9796126,41.18821,11,0.6111111,0,48,0,18,12,11,0.6111111,48,0,14.888906,13.578502,10.681798,10.681798,8.7802057,8.8018284,6.518404,6.518404,2,2,0.71319395,10,0,-0.80649054,-0.25812539,-0.13264546,2.788115,-0.82194316,-0.26788005,-0.037,2.8895307,-0.53806096,-0.093475357,-0.054299999,3.0066085,19,9.8336487,11.52,20.598379,10.710066,12.591562,11.611053,4,1,1,0,5.132,-5.5605898,7.9670858,0,1,0,1,0,11,1,2.447,-2.448,1.2223189,-1.2223189,0.21950687,0.165997,123.6962,4.9049287,10.324173,0,0,16.512768,0,26.103939,141.81248,0,4.945097,10.208881,0,0,0.92106062,0.54081482,0.030158421,0.078939378,0.45918515,0.048780955,311.7868,183.0704,10.208881,26.721647,155.43806,16.512768,0.5,1,2.447,-2.448,0.68124235,0.27941176,0.76688212,0.13934807,0.13934807,0.23311786,0.86065191,0.093769789,259.5961,47.170502,47.170502,78.912369,291.33795,31.741869,5,0,0,0.68124235,0.27941176,0.21052632,3.6514001,22.930752,48.171688,25.301092,0,8.8215923,0,0,0,132.07884,133.30406,7.8006601,56.717102,22.930752,8.8215923,6.4686494,0,132.07884,0,143.59109,63.599998,0.46811688,5.1699252,3.208221,8.2065582,338.50845,412.86945,4.945097,0,0,0,241.16885,16.512768,52.969883,294.45599,802,20,82,0.15046689,0,0.066326052,0,0.3,0,0,0,0,0,0,0.51679295,1,positive
931,S(=S)(O)(O)=O,sodium thiosulfate,Source Chen,9.5395861,1,1,0,0,3,0,0,0,7,3,6,5,0,10.896597,1.5566567,0,0,0,0,0,2,0,0,3,0,2,3.0237157,-2.1394522,-0.65277296,0.71813232,2.1450691,-2.2477317,-0.70386142,0.73256063,2.0434732,-1.744701,-0.41977286,0.96810806,2.6101723,6.564414,0,0,0,6,0,4,4,0,0,6,0,4.5,3.7521653,0,0,2,3.0954452,0,0,0,0,1.3826634,2,0,-0.69298673,-0.43227518,0.18355751,1.3599912,-0.81230402,-0.54303217,0.2143396,1.2879813,-0.37933984,-0.14331809,0.42552936,1.7887956,5,1,0,9.375,2.2222221,0,4.166666,3,2,1,0,-0.25799999,-0.77375001,1.8248332,0,1,0,1,0,0,0,0,0,0.55595213,-0.55595213,0.36720383,0.32835081,0,0,13.488845,0,20.648346,0,0,16.008261,0,0,53.778336,0,0,0,0.80131263,0.67151707,0,0.19868739,0.32848293,0.19868739,83.275444,69.786598,0,20.648346,34.137192,20.648346,0.5,1,0,0,0,0,1,0,0,0,1,0,103.92379,0,0,0,103.92379,0,1,0,0,0,0,1,-1.4527,45.861504,24.085844,51.101124,0,0,0,0,0,0,0,1.9945,24.085844,45.861504,0,0,0,0,0,51.101124,89.620003,0.90438145,3,0.9709506,4.25,103.92379,82.554443,0,0,0,0,0,46.849419,48.024784,114.145,16,0,20,0.22577928,0,0.00069120579,0,0,0,0,0,0,0,0,0.22647049,0,negative
932,Fc1cc2c(O[C@@H](C[C@]23NC(=O)NC3=O)C)cc1,sorbinil,Source Mulliner,33.617722,1,1,0,0,3,0,6,0,29,2,5,18,11,53.053265,1.8294228,0,0,12,0,1,11,0,2,3,0,0,1.9106003,-2.6295259,-0.59351164,0.56253016,2.7218282,-2.6596031,-0.44482923,0.74813485,2.7095253,-2.395098,-0.39932877,0.73642385,2.9618886,18.380278,0,0,6,31,2,20,3,0,0,23,0,12.913849,9.6192169,7.0165076,7.7925286,8.5096741,5.6142426,3.5771859,4.3828287,2,0,0.84426045,7,0,-0.79641724,-0.45093763,0.068002254,2.6224897,-1.1955004,-0.36035657,0.19598097,2.649246,-0.5187391,-0.21407753,0.15953861,2.867748,13.005,4.528616,2.0767982,9.3954763,3.2032871,1.4461197,1.6720227,5,2,1,0,1.357,-2.93156,6.128726,0,1,16,1,3,0,0,3.506,-3.507,1.768903,-1.768903,0.18298492,0.19293706,32.236782,30.424992,9.0208454,17.238026,0,12.949531,17.440542,55.51239,0,0,0,25.475557,13.703812,2.6406472,0.66668648,0.44927529,0.19303644,0.33331355,0.55072469,0.14027712,144.43303,97.332405,41.820015,72.210091,119.31072,30.390074,0.42857143,0.75,3.506,-3.507,0.19680548,0.20815513,0.61944598,0.37293252,0.13806753,0.38055399,0.62706751,0.24248648,134.19872,80.793266,29.911381,82.444405,135.84985,52.533028,4,0,3,0.19680548,0.20815513,1,1.3429,47.021389,10.088739,39.451885,0,3.185575,0,0,52.929554,18.868406,77.391769,5.9576402,47.724434,25.960001,45.142521,14.897653,0,71.797958,10.088739,33.326015,67.43,0.53921634,5.321928,2.6097002,8.0936518,216.64313,296.38837,29.637598,0,0,11.365152,132.69749,30.390074,41.00275,250.22899,516,32,102,0.079408757,0,0.037360717,0,0,0,0,0,0,0,0,0.11676947,1,positive
933,N(CCCCNCCCN)CCCN,spermine,Source Mulliner,39.336617,0,0,2,3,4,0,0,0,40,4,8,14,10,49.446411,1.2361603,0,0,10,0,0,26,0,4,0,0,0,2.7847655,-2.6962643,-0.61223197,0.64545763,2.6074655,-2.8040104,-0.60356981,0.66647756,2.6122253,-2.4242318,-0.49274918,0.75528693,2.8728981,28.423382,11,0.84615386,0,39,0,13,15,11,0.84615386,39,0,10.485281,9.2257681,7.0710678,7.0710678,6.9142137,5.73071,3.5,3.5,0,0,0.63212425,13,0,-0.85586035,-0.3844198,0.11774547,2.4760227,-1.3634658,-0.33082253,0.18793082,2.4634767,-0.52624899,-0.22361815,0.18722202,2.7022378,14,13,13.090909,14,13,13.090909,13,4,6,1,1,-0.55599999,0.68577999,6.0343351,0,1,0,0,0,11,2,3.78,-3.78,1.4519711,-1.4519711,0.083979502,0.22723421,85.307716,0,51.714077,0,0,0,0,113.9592,0,0,0,0,0,13.576021,0.94868398,0.48207083,0.051316049,0.051316049,0.5179292,0,250.981,127.53522,13.576021,13.576021,137.0218,0,0.46153846,0.85714287,3.78,-3.78,0.095238097,0.26190478,0.45401543,0.051316049,0.051316049,0.54598457,0.94868398,0.49466851,120.11298,13.576021,13.576021,144.44405,250.981,130.86803,7,0,0,0.095238097,0.26190478,1,-0.35659999,101.81588,0,0,110.63747,0,0,0,0,75.473625,0,6.2316198,0,0,36.0215,0,65.794373,75.473625,110.63747,0,76.099998,0.56466961,4.7004399,3.4698451,7.213769,264.55701,320.1048,0,0,0,0,185.03102,0,46.850132,202.34599,455,11,50,0.26544467,0,0.0036543692,0,0,0,0,0,0,0,0,0.26909903,0,negative
934,s1cccc1C(SC(C(=O)NCC(O)=O)C)=O,stepronin,Source Mulliner,35.042725,0,0,1,2,4,0,5,0,28,3,7,17,9,53.332909,1.9047468,0,0,10,0,0,11,0,1,4,0,2,2.2465079,-2.445322,-0.53355575,0.46214339,2.500771,-2.6682007,-0.48339713,0.56495237,2.4683161,-2.174701,-0.31137523,0.62528366,2.7966416,20.119276,5,0.29411766,5,28,3,17,3,7,0.41176471,20,0,12.836499,10.637956,6.0165076,6.7151785,8.0029078,6.5034118,2.4249206,3.0605135,1,1,0.89441442,10,0,-0.81601852,-0.43476751,0.10266124,2.2329099,-1.1633716,-0.4238641,0.12229967,2.2648447,-0.49395996,-0.2182181,0.23252797,2.5404284,15.058824,7.4380164,5.4444447,13.483915,6.6112752,4.8110261,5.243875,5,2,1,0,1.279,-3.0399201,6.8418674,0,1,5,1,1,6,0,3.9960001,-3.9960001,1.8759376,-1.8759376,0.14872141,0.18433894,17.061544,21.957941,13.192325,28.379631,33.708286,14.708499,0,22.93228,44.270424,14.230966,0,0,40.700764,7.9044313,0.62546587,0.50198931,0.18763073,0.37453413,0.49801072,0.1869034,162.02512,130.03886,48.605194,97.02198,129.00822,48.416782,0.5,1,3.9960001,-3.9960001,0.1991992,0.18268268,0.46254966,0.50589955,0.26391268,0.53745031,0.49410045,0.27353767,119.82214,131.0518,68.365814,139.22495,127.99529,70.859131,5,0,1,0.1991992,0.18268268,1,1.2108001,18.01075,17.057018,50.500389,43.824806,25.220617,0,0,51.102379,0,96.823242,6.6349001,71.586647,0,43.395977,4.1343565,0,51.102379,35.496597,96.823242,83.470001,0.52255934,5.0874629,3.1743531,7.8494577,259.04709,305.59995,27.133842,0,0,5.6825762,146.99994,38.092613,59.95026,273.33301,593,19,78,0.021327997,0,0.013324097,0,0,0,0,0,0,0,0,0.034652095,1,positive
935,OC(=O)CCC(O)=O,succinic acid,Source Mulliner,14.248758,0,0,2,2,4,0,0,0,14,4,8,8,2,21.793194,1.5566567,0,0,4,0,0,6,0,0,4,0,0,2.9754319,-2.3582046,-0.51999044,0.45305976,2.4797873,-2.4016695,-0.48567873,0.39491966,2.4684021,-2.162677,-0.30635926,0.58745092,2.6786757,8.4752417,3,0.42857143,0,13,2,7,3,3,0.42857143,11,0,6.5689139,4.1251373,2.4142137,2.5689142,3.6258976,2.0625687,1.2071068,1.3164966,0,0,0.90133286,5,0,-0.70661539,-0.47994253,0.097103454,1.9129525,-0.87773973,-0.42963541,0.037916515,1.8785927,-0.49658626,-0.23919058,0.21295467,2.1093345,8,3.9375,7.1999998,6.1857958,2.9159999,5.1321602,2.2547226,4,2,1,0,-0.52399999,0.65394002,2.5397177,0,1,0,1,0,3,0,2.4400001,-2.4400001,1.1928439,-1.1928439,0.21802853,0.27770457,34.464172,0,0,0,20.648346,29.416998,0,0,0,0,0,0,27.133842,15.535081,0.27094805,0.33545163,0.33545163,0.72905195,0.6645484,0.39360031,34.464172,42.668922,42.668922,92.734268,84.529518,50.065342,0.40000001,0.66666669,2.4400001,-2.4400001,0.27008197,0.26639345,0.27094805,0.33545163,0.33545163,0.72905195,0.6645484,0.39360031,34.464172,42.668922,42.668922,92.734268,84.529518,50.065342,3,0,0,0.27008197,0.26639345,1,-0.064199999,0,15.490929,47.724434,50.770454,0,0,0,0,37.736813,0,2.4505601,47.724434,0,50.770454,0,0,37.736813,15.490929,0,74.599998,0.75787848,3.8073549,2.2623148,5.6119804,127.19843,131.01486,0,0,0,0,31.616989,29.416998,54.267685,118.088,74,5,30,0.14632395,0,0.00045261564,0,0,0,0,0,0,0,0,0.14677657,0,negative
936,Clc1nnc(NS(=O)(=O)c2ccc(N)cc2)cc1,sulfachlorpyridazine,Source Mulliner,34.685139,0,0,1,2,4,0,12,0,27,2,6,18,9,56.633358,2.0975318,0,0,10,1,0,9,0,4,2,0,1,1.8344561,-2.3202212,-0.67747593,0.72312582,2.4257519,-2.4361794,-0.62326866,0.78546286,2.3975585,-1.9870907,-0.52085727,0.88948351,2.7665923,18.054863,3,0.15789473,12,28,0,19,3,3,0.15789473,16,0,13.173362,10.611014,5.4641018,6.5520415,8.4711637,6.709631,2.7320509,3.9494898,0,0,0.91715217,11,0,-0.84887618,-0.39445996,0.1016943,2.2887993,-1.3342894,-0.4047938,0.18794087,2.347868,-0.40692028,-0.20606942,0.29742438,2.5861802,14.409972,5.9698215,3.9958377,12.002034,4.9149847,3.2616749,3.2772119,6,3,1,0,2.391,-2.8590901,6.9302077,1,1,12,1,2,2,0,4.6630001,-4.6630001,1.4486374,-1.4486374,0.20676306,0.2411634,42.399921,34.21133,26.248783,10.105608,0,4.1846013,0,36.764713,41.836849,34.546043,0,9.4210396,0,16.072159,0.8839764,0.54200804,0.099664152,0.11602361,0.45799196,0.016359452,226.11325,138.64081,25.493198,29.677799,117.15025,4.1846013,0.45454547,0.83333331,4.6630001,-4.6630001,0.31031525,0.1930088,0.54571038,0.65418714,0.23471987,0.45428959,0.34581286,0.21956971,139.58784,167.33522,60.039242,116.20321,88.455833,56.163967,6,0,2,0.31031525,0.1930088,1,1.513,32.897186,97.902702,6.6407428,0,0,1.5507339,3.0717793,105.85911,0,44.233311,6.8704901,48.171688,33.326015,1.5507339,3.0717793,21.489666,138.75629,0,45.789387,97.970001,0.52150291,5.2479277,3.1311433,8.0212393,255.79105,310.44684,50.858601,0,0,25.817696,135.31706,30.306929,76.6763,284.72699,638,25,92,0.075656675,0,0.041531257,0,0,0,0,0,0,0,0,0.11718793,1,positive
937,s1c(nnc1NS(=O)(=O)c1ccc(N)cc1)CC,sulfaethidole,Source Mulliner,37.405518,0,0,1,2,4,0,11,0,30,2,6,18,10,58.967888,1.9655962,0,0,10,0,0,12,0,4,2,0,2,1.839452,-2.3765657,-0.6473065,0.49578032,2.4258966,-2.4273751,-0.56574219,0.62535238,2.464788,-2.1310301,-0.46630213,0.86541015,2.7717659,23.194485,4,0.21052632,11,31,0,19,3,4,0.21052632,20,0,13.173362,11.254272,6.0165076,6.8449349,8.5091686,7.517406,2.8820274,3.7483482,0,0,0.88099623,11,0,-0.88796133,-0.39013565,0.0069599091,2.307574,-1.3342896,-0.38053492,0.14340205,2.3782678,-0.51249135,-0.18235826,0.24856901,2.6128821,14.409972,5.9698215,3.75,12.686603,5.2140307,3.2559292,3.6749074,6,3,1,0,1.868,-2.8998699,7.2074242,1,1,11,1,2,3,0,4.2690001,-4.2690001,1.4805031,-1.4805031,0.20229565,0.24512495,52.536289,25.680557,17.238026,29.866226,0,4.1846013,0,55.05336,18.747677,34.546043,0,0,9.4210396,16.072159,0.8873049,0.50822979,0.096804969,0.1126951,0.49177018,0.015890127,233.66818,133.84029,25.493198,29.677799,129.50571,4.1846013,0.45454547,0.83333331,4.2690001,-4.2690001,0.33895525,0.21082221,0.58545595,0.50505453,0.22798617,0.41454408,0.49494547,0.18655789,154.17746,133.00407,60.039242,109.16852,130.3419,49.129272,6,0,2,0.33895525,0.21082221,1,1.48347,32.897186,97.902702,6.6407428,0,0.92957383,20.41914,0,70.572739,0,67.861198,7.0949898,48.171688,33.326015,1.5507339,0.92957383,19.662491,122.33833,0,71.244446,97.970001,0.52150291,5.2479277,3.1328244,8.0220137,263.34598,322.77551,50.858601,0,0,25.817696,147.7713,23.272232,76.6763,284.36401,639,24,92,0.065785684,0,0.062660336,0,0,0,0,0,0,0,0,0.12844601,1,positive
938,S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(N)cc1,sulfamethazine,Source Mulliner,39.3591,0,0,1,2,4,0,12,0,33,2,6,19,11,60.142487,1.8224996,0,0,12,0,0,14,0,4,2,0,1,1.8961365,-2.3576353,-0.653373,0.55835265,2.4556155,-2.4408369,-0.61744845,0.64825791,2.4020061,-2.0315015,-0.46047735,0.86032975,2.7650247,24.420898,3,0.15000001,12,34,0,20,3,3,0.15000001,22,0,14.043606,11.39977,7.3867512,8.4222851,8.8650103,7.0565648,3.3987174,4.6041903,0,0,0.80873704,10,0,-0.84578598,-0.38198388,0.0069853244,2.3674693,-1.3342916,-0.41371918,0.08815179,2.4204288,-0.4857969,-0.20178969,0.21407171,2.659765,15.39,6.1854935,4.2314048,11.953475,4.7314849,3.198272,2.9767206,6,3,1,0,0.52899998,-2.8989799,7.3544855,1,1,12,1,2,2,0,4.9559999,-4.9559999,1.5515243,-1.5515243,0.19997916,0.25249997,72.483246,21.326929,25.857038,0,10.105608,0,4.1846013,107.42079,14.784426,0,0,0,0,18.016272,0.88217008,0.51142329,0.065709911,0.11782993,0.48857671,0.052120019,241.87244,140.22148,18.016272,32.30648,133.95743,14.29021,0.5,1,4.9559999,-4.9559999,0.29196933,0.18159807,0.61993235,0.43045411,0.19170809,0.38006765,0.56954592,0.18835957,169.97238,118.02144,52.562317,104.20654,156.15747,51.644222,5,0,2,0.29196933,0.18159807,1,1.47644,32.897186,98.147743,6.6407428,0,5.513495,1.5507339,0,88.215919,0,71.307869,7.3168898,48.171688,33.57106,1.5507339,5.513495,21.060839,121.11311,0,73.29277,97.970001,0.5023343,5.321928,3.1115375,8.1933012,274.17892,344.16132,43.381676,0,0,25.817696,162.14262,25.787182,69.199371,278.336,722,27,98,0.057249084,0,0.047534309,0,0,0,0,0,0,0,0,0.10478339,0,negative
939,S(=O)(=O)(Nc1nnc(OC)cc1)c1ccc(N)cc1,sulfamethoxypyridazine,Source Mulliner,37.067516,0,0,1,2,4,0,12,0,31,2,6,19,9,59.7519,1.9274807,0,0,11,0,0,12,0,4,3,0,1,1.8095371,-2.3255227,-0.62337822,0.72024977,2.4261501,-2.4367709,-0.53807992,0.74504584,2.3993466,-1.9949083,-0.49986199,0.85431087,2.766818,22.830484,4,0.2,12,32,0,20,3,4,0.2,20,0,13.880469,10.885368,6.4641018,7.5520415,9.0091686,6.7550569,2.7320509,3.9494898,0,0,0.85049683,12,0,-0.84410369,-0.42246804,0.093038179,2.3164527,-1.3342903,-0.39147201,0.16379921,2.3747122,-0.4832994,-0.20138161,0.19305076,2.6105299,15.39,6.6352043,4.2314048,11.953475,5.0754833,3.198272,3.1931403,7,3,1,0,1.755,-2.17518,7.0904145,1,1,12,1,2,3,0,4.848,-4.849,1.6918401,-1.6918401,0.17704079,0.20594679,67.397575,47.007488,17.238026,23.05514,0,4.1846013,0,36.764713,12.254904,34.546043,0,9.4210396,0,18.575914,0.88100535,0.4125143,0.10352164,0.11899463,0.58748567,0.015472996,238.26389,111.56261,27.996954,32.181557,158.88283,4.1846013,0.5,1,4.848,-4.849,0.2984736,0.18560527,0.45407328,0.51861483,0.23125921,0.54592675,0.48138514,0.31466752,122.80205,140.25702,62.542999,147.6434,130.18843,85.100395,6,0,2,0.2984736,0.18560527,1,0.8682,43.897076,97.902702,6.6407428,0,0,36.934601,0,105.85911,0,9.8992682,7.0246902,48.171688,44.325901,1.5507339,4.8146005,21.489666,138.75629,0,42.024612,107.2,0.5023343,5.321928,3.24509,8.1705265,270.44543,329.58148,50.858601,0,0,25.817696,141.39355,36.749458,76.6763,280.30798,758,27,96,0.073588885,0,0.052839402,0,0.1,0,0,0,0,0,0,0.22642829,1,positive
940,S(=O)(=O)(Nc1nccnc1OC)c1ccc(N)cc1,sulfametopyrazine,Source Mulliner,37.067516,0,0,1,2,4,0,12,0,31,2,6,19,9,59.7519,1.9274807,0,0,11,0,0,12,0,4,3,0,1,1.9214692,-2.33178,-0.62337822,0.72024977,2.4306488,-2.4384077,-0.53807992,0.80591482,2.4054766,-2.006479,-0.49986199,0.85431087,2.7690091,24.150484,4,0.2,12,32,0,20,3,4,0.2,20,0,13.880469,10.885368,6.4641018,7.5520415,9.0260048,6.7441044,2.4047005,3.4663265,0,0,0.84840643,10,0,-0.85722125,-0.42593861,0.093038179,2.333699,-1.334291,-0.39147255,0.16445385,2.3906684,-0.48337585,-0.20101185,0.19305076,2.6265867,15.39,6.6352043,3.9861591,11.953475,5.0754833,3.0129049,3.1931403,7,3,1,0,0.47852999,-0.92422003,7.0951624,1,1,12,1,2,3,0,5.1680002,-5.1690001,1.768728,-1.768728,0.16934529,0.24619405,72.952934,58.198051,17.238026,23.05514,0,4.1846013,0,24.509808,19.275436,32.016521,0,5.6825762,0,14.837452,0.90915763,0.35418865,0.075454995,0.090842359,0.64581138,0.015387361,247.24591,96.321793,20.520027,24.70463,175.62875,4.1846013,0.5,1,5.1680002,-5.1690001,0.27999225,0.17411491,0.48458838,0.39812493,0.20248561,0.51541162,0.60187507,0.31292602,131.78407,108.27029,55.066071,140.16647,163.68025,85.100395,5,0,2,0.27999225,0.17411491,1,0.8682,43.897076,98.147743,6.6407428,0,0,36.934601,0,105.00145,0,9.8992682,7.0246902,48.171688,44.570946,1.5507339,4.8146005,21.489666,137.89864,0,42.024612,107.2,0.5023343,5.321928,3.0875585,8.2006502,271.95053,330.39352,43.381676,0,0,25.817696,150.37558,36.749458,69.199371,280.30798,714,28,96,0.15948093,0,0.076747403,0,0.1,0,0,0,0,0,0,0.33622834,0,negative
941,S(=O)(=O)(Nc1oc(C)c(n1)C)c1ccc(N)cc1,sulfamoxole,Source Mulliner,36.634308,1,0,0,1,3,0,11,0,31,2,5,18,9,57.910847,1.8680918,0,0,11,0,0,13,0,3,3,0,1,1.878042,-2.2787347,-0.62320948,0.34826776,2.4608748,-2.4297881,-0.53807992,0.51753604,2.4253173,-1.9976625,-0.49986199,0.66586208,2.7664943,23.923691,3,0.15789473,11,32,0,19,3,3,0.15789473,21,0,13.336499,10.783455,6.809401,7.7151785,8.3818474,6.690249,3.0713673,4.121027,0,0,0.8328898,10,0,-0.92863369,-0.35561705,-0.036079213,2.3458078,-1.3342901,-0.39144656,0.10801517,2.4059963,-0.48252356,-0.1970751,0.1745699,2.6290603,14.409972,5.5510206,3.5261707,11.660892,4.4318681,2.7872541,2.8710852,6,3,1,0,0.583,-2.8106501,6.8314152,1,1,11,1,2,2,0,4.3979998,-4.3979998,1.5632359,-1.5632359,0.19850206,0.35937741,65.260193,17.061544,43.297581,0,10.105608,0,4.1846013,100.72124,2.5295215,0,0,0,0,14.837452,0.88710111,0.45771024,0.057510007,0.1128989,0.54228973,0.055388894,228.87007,118.08821,14.837452,29.127661,139.90953,14.29021,0.5,1,4.3979998,-4.3979998,0.3290132,0.20463847,0.6015985,0.43041551,0.19141057,0.3984015,0.56958449,0.20699093,155.21106,111.04623,49.383495,102.78669,146.95151,53.403191,5,0,2,0.3290132,0.20463847,1,1.67444,32.897186,81.362213,6.6407428,0,8.2055683,11.058081,0,70.572739,0,73.999947,6.7639899,57.679035,16.78553,1.5507339,8.2055683,23.752911,103.46992,0,73.29277,98.220001,0.52150291,5.2479277,3.0742338,8.0289221,257.99774,320.94162,37.6991,0,0,25.817696,139.63458,38.508427,63.516796,267.30899,625,25,94,0.13132384,0,0.038949046,0,0,0,0,0,0,0,0,0.17027289,0,negative
942,S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(N)cc1,sulfisomidine,Source Mulliner,39.3591,0,0,1,2,4,0,12,0,33,2,6,19,10,60.142487,1.8224996,0,0,12,0,0,14,0,4,2,0,1,1.8961365,-2.3575056,-0.64332354,0.55190426,2.4603724,-2.4398274,-0.59044623,0.65231866,2.4100628,-2.0301969,-0.40307978,0.80833846,2.7702258,24.420898,3,0.15000001,12,34,0,20,3,3,0.15000001,22,0,14.043606,11.39977,7.3867512,8.4222851,8.8650103,7.0565648,3.3987174,4.6041903,0,0,0.80873704,10,0,-0.86706495,-0.38266474,0.0069853249,2.3799777,-1.3342913,-0.40852559,0.14362682,2.4337094,-0.48525974,-0.20239455,0.2048775,2.670243,15.39,6.1854935,4.2314048,11.953475,4.7314849,3.198272,2.9767206,6,3,1,0,0.63999999,-2.2874,7.3544855,1,1,12,1,2,2,0,4.9569998,-4.9559999,1.547534,-1.547534,0.20049599,0.25713006,67.992241,21.326929,25.857038,0,10.105608,0,4.1846013,124.1667,2.5295215,0,0,0,0,18.016272,0.88217008,0.52780318,0.065709911,0.11782993,0.47219685,0.052120019,241.87244,144.71249,18.016272,32.30648,129.46642,14.29021,0.5,1,4.9569998,-4.9559999,0.29191044,0.18159807,0.59549737,0.43045411,0.19170809,0.40450263,0.56954592,0.21279453,163.27283,118.02144,52.562317,110.90609,156.15747,58.343773,5,0,2,0.29191044,0.18159807,1,1.47644,32.897186,98.147743,6.6407428,0,5.0846677,1.5507339,0,88.215919,0,71.736694,7.3168898,48.171688,33.57106,1.5507339,5.0846677,21.489666,121.11311,0,73.29277,97.970001,0.5023343,5.321928,3.1115375,8.1933012,274.17892,344.16132,43.381676,0,0,25.817696,155.44307,32.486732,69.199371,278.336,722,27,98,0.047610179,0,0.062602364,0,0,0,0,0,0,0,0,0.11021254,1,positive
943,S(=O)(=O)(c1ccc(NCS(O)=O)cc1)c1ccc(NCS(O)=O)cc1,sulfoxone sodium,Source Mulliner,51.020687,0,0,3,5,6,0,12,0,41,4,10,25,14,80.092003,1.9534634,0,0,14,0,0,16,0,2,6,0,3,1.7495787,-2.3886905,-0.63456243,0.7197721,2.4320076,-2.4986548,-0.66293943,0.80591482,2.4656503,-2.068516,-0.49986199,0.85431087,2.7630484,34.043312,8,0.30769232,12,42,0,26,5,8,0.30769232,30,0,18.449383,15.234671,8.0330153,9.3804693,11.78573,10.902082,3.6427345,5.2659864,0,0,0.91601133,16,0,-0.86075294,-0.46901235,0.09277761,2.4991918,-0.98363489,-0.45939142,0.16445385,2.5730932,-0.44689029,-0.21605732,0.24562734,2.7901866,21.301775,9.7962961,6.5850339,20.26807,9.3008766,6.2419591,7.5404329,8,4,1,0,-1.196,-2.6934099,9.6995535,0,1,12,1,2,8,0,6.3600001,-6.3600001,2.8261557,-2.8261557,0.091982491,0.16501217,62.418716,54.771435,70.572952,30.336773,0,8.3692026,0,49.019615,6.5127993,0,0,0.27378201,32.016521,52.434284,0.746149,0.38245714,0.23102963,0.25385103,0.61754286,0.0228214,273.63229,140.257,84.724594,93.093796,226.46909,8.3692026,0.5,1,6.3600001,-6.3600001,0.2072327,0.13663521,0.46626672,0.52118742,0.23102963,0.53373331,0.47881258,0.30270365,170.99217,191.13303,84.724594,195.73392,175.59306,111.00933,8,0,2,0.2072327,0.13663521,1,0.57020003,45.861504,132.36488,49.385838,33.609474,0,3.1014678,0,141.14548,0,5.513495,9.6037598,96.343376,45.861504,3.1014678,0,41.534996,141.14548,33.609474,49.385838,171.22,0.41335541,5.7004399,3.717103,8.9434299,366.72607,441.57532,64.033043,0,0,11.365152,192.7874,42.786182,107.41472,404.48801,1768,36,124,0.043220725,0,0.014848304,0,0,0,0,0,0,0,0,0.058069028,1,positive
944,S(C(C)C)c1ccc(cc1)C(O)C(NCCCCCCCC)C,suloctidil,Source Mulliner,63.339756,0,0,2,3,2,0,6,0,58,2,4,23,21,73.799431,1.272404,0,0,20,0,0,35,0,1,1,0,1,2.1075766,-2.7202361,-0.44724891,0.53964478,2.649446,-2.7647488,-0.43820667,0.57863659,2.7894068,-2.4611013,-0.35343567,0.64874482,2.9073675,41.202244,12,0.52173913,6,58,0,23,13,12,0.52173913,52,0,17.07914,16.163158,13.991199,14.664926,11.040913,10.10244,7.8825331,8.7388172,2,2,0.65159452,17,0,-0.84398621,-0.34410977,0.066096492,2.7018137,-1.1527832,-0.26386139,0.12196132,2.7978153,-0.53250688,-0.19856188,0.171297,2.9482002,21.043478,12.375,9.1571283,20.261532,11.893872,8.7892179,10.477742,2,2,1,1,6.48,-6.0309501,10.394373,0,1,6,0,1,12,2,2.6559999,-2.6559999,1.5725247,-1.5725247,0.13373353,0.24523626,127.39238,26.231859,8.6190128,0,10.324173,0,0,67.359665,124.25941,19.760618,0,0,0,7.9044313,0.95348084,0.55961019,0.020172006,0.046519157,0.44038981,0.026347153,373.62296,219.28412,7.9044313,18.228603,172.56743,10.324173,0.47058824,0.8888889,2.6559999,-2.6559999,0.15963855,0.33885542,0.82523364,0.20133442,0.070600845,0.17476633,0.79866558,0.10416549,323.36908,78.893204,27.665049,68.48246,312.95834,40.81741,9,0,1,0.15963855,0.33885542,0.56521738,5.6546001,43.395977,0,6.7579236,18.439579,3.185575,1.5507339,0,70.572739,119.67908,165.52361,10.33475,0,25.385227,19.561485,16.412148,0,183.78317,18.439579,165.52361,32.259998,0.42622864,5.523562,3.8128755,8.6875334,391.85153,518.07068,0,0,0,0,341.51468,0,19.249496,337.57199,1572,28,102,0.21436399,0,0.134038,0,0.9,1,0,0,0,0,1,1.248402,1,positive
945,O=C1N(N(C(=O)C1(CCCC)COC(=O)CCC(O)=O)c1ccccc1)c1ccccc1,suxibuzone,Source Mulliner,66.588615,0,0,3,5,5,0,12,0,58,2,7,32,20,90.002586,1.5517688,0,0,24,0,0,26,0,2,6,0,0,1.8422978,-2.6367185,-0.59603423,0.69787729,2.7591805,-2.6554871,-0.53807992,0.70719427,2.7420106,-2.4147382,-0.4037281,0.85431087,2.9913166,36.811382,10,0.29411766,12,60,4,34,7,11,0.32352942,44,0,23.139618,17.899025,14.516144,16.277811,15.402719,10.570018,7.9426875,9.9410534,0,0,0.75341433,13,0,-0.83050787,-0.41376102,0.081635267,2.8787684,-1.067979,-0.34741679,0.13300003,2.8916476,-0.53010595,-0.21605732,0.19305076,3.1347096,26.602076,12.63015,6.3720703,19.460251,9.1393023,4.575561,5.5579095,8,1,1,0,4.0190001,-5.3039398,11.958502,0,1,17,1,3,10,0,5.2140002,-5.2140002,2.8471944,-2.8471944,0.09285517,0.11634549,72.852646,79.535027,0,0,10.324173,55.316059,0,57.720928,109.67973,0,0,0,54.267685,10.271297,0.71069199,0.51545858,0.14343031,0.28930801,0.48454142,0.1458777,319.78833,231.93964,64.538979,130.17921,218.02791,65.640236,0.46153846,0.85714287,5.2140002,-5.2140002,0.12639049,0.12466437,0.67746449,0.41578114,0.14343031,0.32253549,0.58421886,0.17910519,304.83704,187.08801,64.538979,145.13051,262.87952,80.59153,7,0,3,0.12639049,0.12466437,1,3.566,6.0035834,26.008495,106.44875,46.311485,0,0,0,176.43184,94.342026,38.839512,11.76428,106.44875,0,31.388809,0,5.513495,270.77386,46.934753,33.326015,104.22,0.35236704,6.0874629,3.4788661,9.752634,449.96753,581.99048,40.700764,0,0,0,301.99344,57.819817,67.834602,438.47998,2776,53,162,0.029987926,0,0.13009827,0,0.7,1,4,1,0,0,2,1.8600862,1,positive
946,O=C1N(C)C(=O)N(C)C(=O)C1(C(CC)C)CC=C,talbutal,Source Mulliner,40.821861,1,0,0,1,3,0,0,0,38,0,3,18,10,58.122078,1.5295284,0,0,13,0,0,20,0,2,3,0,0,3.2049222,-2.7132468,-0.24105999,0.050718334,2.7681103,-2.7962492,-0.14041363,0.20064336,2.7617748,-2.4789331,0.049543072,0.1057,2.9999571,28.698139,4,0.22222222,0,38,4,18,7,4,0.22222222,34,0,14.085422,11.395193,9.276021,9.9307213,8.3394756,6.0526571,3.6514304,4.119391,1,1,0.71880263,7,0,-0.79024595,-0.41250673,-0.10928167,2.764003,-0.98045409,-0.2638188,-0.037,2.7456527,-0.53252894,-0.13755655,-0.054299999,2.9903803,16.055555,5.9698215,2.4000001,12.234954,4.470336,1.7739844,3.0385752,5,0,1,0,1.874,-2.82477,6.8962984,0,1,7,1,1,4,0,3.138,-3.138,1.7252038,-1.7252038,0.19344185,0.15731546,118.98894,12.796158,0,0,25.899061,0,17.440542,8.701313,58.451572,22.301268,0,13.566921,27.133842,0,0.72471017,0.42634657,0.13332289,0.2752898,0.57365346,0.14196691,221.23926,130.15492,40.700764,84.040367,175.12471,43.339603,0.42857143,0.75,3.138,-3.138,0.21988527,0.18164437,0.45926976,0.24651805,0.24651805,0.54073024,0.75348198,0.29421219,140.2057,75.256935,75.256935,165.07391,230.02269,89.816986,4,0,1,0.21988527,0.18164437,1,1.6454,0,21.596151,47.724434,0,4.4107962,65.794373,0,17.643185,37.736813,122.61504,6.7638001,71.586647,6.2486277,4.4107962,0,0,55.379993,15.347524,164.5472,57.689999,0.50325835,5.1699252,2.5451417,8.1127386,305.27963,351.01987,40.700764,0,0,0,205.65829,43.339603,40.700764,252.314,517,37,90,0.23331121,0,0.045719173,0,0,0,0,0,0,0,0,0.27903038,0,negative
947,FC(F)(F)c1cc(Nc2ncccc2C(OC2OC(=O)c3c2cccc3)=O)ccc1,talniflumate,Source Mulliner,52.70731,0,0,2,3,3,0,18,0,43,1,4,30,20,78.230118,1.8193049,0,0,21,0,3,13,0,2,4,0,0,1.3512954,-2.299504,-0.58308935,0.64490229,2.4614589,-2.2527909,-0.47797558,0.74640667,2.50071,-2.0310397,-0.44656923,0.78895301,2.7048748,25.548691,4,0.12121212,18,46,2,33,2,6,0.18181819,26,0,21.302753,15.142303,11.428204,13.474327,14.325519,8.7293882,5.8927345,8.3130798,1,1,0.857921,14,0,-0.78343117,-0.46361127,0.070823811,2.5038707,-0.89495349,-0.24289091,0.26019999,2.6055737,-0.48919839,-0.19949973,0.17647631,2.7806456,23.168043,9.8680553,5.5067639,16.144468,6.7836847,3.7492309,3.6506329,6,1,1,1,4.9447598,-5.6757998,10.19304,0,1,22,1,4,4,1,6.0279999,-6.0279999,2.5490978,-2.5490978,0.16377145,0.10833176,25.654007,57.810249,19.809576,0,11.154908,29.416998,9.0455017,61.274521,61.274521,0,35.725906,5.8194671,32.141354,0,0.74915081,0.56207556,0.10873069,0.25084919,0.43792441,0.14211851,261.54877,196.23576,37.960819,87.578232,152.89124,49.617409,0.5,1,6.0279999,-6.0279999,0.19309887,0.10285335,0.59008121,0.57472736,0.21105994,0.40991876,0.42527264,0.19885881,206.01329,200.65285,73.686729,143.11371,148.47417,69.426987,7,1,4,0.19309887,0.10285335,1,5.277,0,50.287209,21.999775,0,60.466732,0,7.7595162,193.64619,8.5265026,49.965008,9.9205704,69.724205,61.665871,7.7595162,21.268803,23.095419,193.64619,15.490929,0,77.519997,0.37824166,6.044394,3.6323807,9.5227661,349.12701,482.95703,32.816418,0,0,5.6825762,238.68958,60.323574,38.498993,414.33899,2574,48,162,0.5387392,1,0.65869218,1,0.5,1,1,0,1,0,3,3.6974313,1,positive
948,OC(=O)c1ccc(cc1)C(=O)Nc1cc2c(cc1)C(CCC2(C)C)(C)C,tamibarotene,Source Mulliner,58.895824,0,0,2,3,3,0,12,0,51,3,6,26,20,70.334908,1.3791158,0,0,22,0,0,25,0,1,3,0,0,1.5539392,-2.7926831,-0.57803524,0.60467893,2.7416556,-2.696285,-0.48143849,0.65562516,2.8449132,-2.5253408,-0.39278588,0.75222713,3.014116,29.906176,3,0.10714286,12,53,2,28,4,4,0.14285715,39,0,19.11252,15.719376,13.955666,15.405413,12.09899,8.8983631,7.7665076,9.5504436,0,0,0.70092028,13,0,-0.81070399,-0.38277289,0.046401862,2.8780684,-0.9931283,-0.26787645,0.12814079,2.9944842,-0.52566963,-0.20623662,0.17650498,3.1450653,20.727041,7.7879934,4.54321,15.516195,5.7574801,3.3286703,3.43593,4,2,1,0,5.0749998,-7.2613902,10.221929,0,1,17,1,3,4,1,3.675,-3.675,1.9004574,-1.9004574,0.15324533,0.17232142,79.362808,29.857702,0,8.6190128,10.324173,27.65803,0,95.349129,87.245613,0,0,0,27.133842,7.9044313,0.80447304,0.58275604,0.093822002,0.19552697,0.41724393,0.10170497,300.43427,217.63301,35.038273,73.020477,155.82173,37.982204,0.46153846,0.85714287,3.675,-3.675,0.172517,0.17687075,0.78139389,0.33535436,0.093822002,0.21860611,0.66464561,0.1247841,291.81525,125.23968,35.038273,81.639488,248.21506,46.601215,7,0,3,0.172517,0.17687075,1,4.9861002,0,31.014997,0,25.385227,60.466732,0,0,123.50229,37.736813,136.06081,10.30825,47.724434,0,25.385227,12.7423,20.767498,161.23911,13.004248,133.30406,66.400002,0.41210872,5.8073549,3.5317285,9.0823784,373.45474,501.40649,13.566921,0,0,5.6825762,275.44397,27.65803,46.383339,351.44598,1763,45,142,0.24476634,0,0.092421941,0,1,1,1,0,0,0,1,2.3371882,0,negative
949,S(O)(=O)(=O)CCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1([C@@H](C[C@H](O)CC1)CC3)C,taurolithocholic acid,Source Mulliner,83.775688,0,0,4,6,5,0,0,0,78,5,10,33,25,109.30691,1.4013706,0,0,26,0,0,45,0,1,5,0,1,1.3367893,-3.0006175,-0.49387628,0.53137356,2.9852662,-2.9172428,-0.47820958,0.51640958,3.0778382,-2.7448139,-0.37411621,0.63312364,3.2434843,57.288315,7,0.19444445,0,81,1,36,6,8,0.22222222,80,0,24.018297,21.577757,17.733841,17.81119,15.438143,14.94657,11.466946,11.521641,9,0,0.72584331,18,0,-0.81958687,-0.37127158,0.045690347,3.5061836,-1.1622018,-0.32378909,0.046471894,3.5977283,-0.54346758,-0.21498306,0.14654991,3.7263606,26.074074,9.8061228,5.2593136,26.146734,9.834322,5.2747779,7.7919822,6,3,1,0,4.4099998,-8.4326897,13.043993,0,1,20,1,4,7,1,3.9630001,-3.964,2.6327977,-2.6327977,0.085495047,0.1488062,166.5206,39.538044,21.723097,8.6190128,33.95108,0,0,87.01313,56.243034,0,0,32.016521,13.566921,18.113312,0.79541826,0.43358657,0.13345091,0.20458174,0.56641346,0.07113082,379.65692,206.95293,63.696754,97.647835,270.35184,33.95108,0.5,1,3.9630001,-3.964,0.34771639,0.18415742,0.71606469,0.13345091,0.13345091,0.28393534,0.86654907,0.15048441,341.78107,63.696754,63.696754,135.52368,413.608,71.826927,9,0,4,0.34771639,0.18415742,1,3.8608,66.326729,53.430473,38.914013,35.673141,26.464777,0,0,0,207.55246,99.978043,12.86371,72.033905,48.315979,44.475529,6.4686494,0,207.55246,40.931927,108.5612,103.7,0.3512581,6.1699252,3.8863873,9.7566557,477.30475,666.41656,13.566921,0,0,5.6825762,321.9126,24.462315,80.841202,483.71399,3486,60,184,0.061251294,0,0.6744892,1,1,1,4,1,4,1,4,6.7357407,1,positive
950,S1(=O)(=O)[C@H]2N([C@@H](C(O)=O)[C@@]1(Cn1nncc1)C)C(=O)C2,tazobactam,Source Mulliner,36.911514,0,0,2,3,7,0,5,0,32,2,9,20,8,64.151527,2.0047352,0,0,10,0,0,12,0,4,5,0,1,1.916449,-2.6233625,-0.51134545,0.65507966,2.9747076,-2.7803507,-0.50134772,0.53773338,2.7844732,-2.3782146,-0.35993627,0.83796918,3.2058959,25.470484,3,0.13636364,5,34,2,22,4,3,0.13636364,27,0,14.706742,11.317421,6.2236147,6.6378284,9.287529,7.4500031,2.5260386,2.7920585,3,0,0.93972784,8,0,-0.89176428,-0.45822075,0.11072224,2.7923615,-1.0120579,-0.46547782,0.031206559,2.6688035,-0.54157805,-0.20166625,0.25706208,3.0145166,14.917356,4.75,1.9608401,12.635884,3.9861443,1.634304,2.5184228,9,1,1,0,-2.381,0.20367999,6.6707697,0,1,13,1,3,3,1,4.6220002,-4.6220002,2.6275978,-2.6275978,0.11158623,0.18138018,56.820522,38.072845,21.893639,4.2653861,26.419664,19.830521,0,0,13.159503,15.933839,0,0,27.133842,39.784065,0.57021594,0.36462668,0.25413746,0.42978409,0.63537329,0.17564663,150.14574,96.011246,66.917908,113.16809,167.30258,46.250187,0.5,1,4.6220002,-4.6220002,0.23712678,0.14063177,0.34602875,0.4034895,0.4034895,0.65397125,0.59651053,0.25048175,91.114151,106.24436,106.24436,172.19968,157.06946,65.955307,4,0,3,0.23712678,0.14063177,1,-1.2568001,0,99.280312,60.932796,25.385227,0,0,0,34.428715,18.868406,51.765594,6.4226599,95.896118,38.104378,25.385227,6.3290963,0,71.736694,13.004248,40.20528,122.46,0.49991596,5.4594316,2.766417,8.3985376,263.31381,319.5553,68.163986,0,0,0,121.49062,34.17083,95.297829,300.29498,698,36,116,0.044628195,0,0.049017843,0,0,0,0,0,0,0,0,0.093646035,1,positive
951,Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)C(Cl)(Cl)Cl,teclothiazide,Source Mulliner,39.775551,0,0,2,3,4,0,6,0,28,3,7,21,10,68.199562,2.4356987,0,0,8,4,0,7,0,3,4,0,2,2.2277362,-2.5820389,-0.48863548,0.53114963,2.6140008,-2.7827678,-0.44427645,0.68949997,2.5357289,-2.2632055,-0.35107821,0.669649,2.9265332,22.944448,1,0.045454547,6,29,0,22,3,2,0.090909094,23,0,16.215178,14.427458,4.2320509,4.8009648,9.3213339,9.582737,1.9433757,2.588335,1,1,1.1785886,9,0,-0.87788504,-0.39675659,0.036648095,2.5145226,-1.3482838,-0.45820129,0.34140223,2.5259316,-0.47769767,-0.16963436,0.4253,2.8020642,17.355371,5.2739224,3.5045972,22.611301,6.9615698,4.6723132,7.4957213,7,4,1,0,1.09208,-4.4175501,8.0025311,1,1,11,1,2,1,0,6.7259998,-6.7259998,1.7629929,-1.7629929,0.17569457,0.21548112,38.308571,24.786757,26.880259,0,0,0,8.3692026,20.873917,118.32779,34.546043,9.0437498,32.016521,0,0.13689101,0.87065446,0.68608993,0.10263157,0.12934551,0.31391007,0.026713941,272.76709,214.94492,32.153416,40.522617,98.344788,8.3692026,0.44444445,0.80000001,6.7259998,-6.7259998,0.21513529,0.14540589,0.27602699,0.7244094,0.52503818,0.72397304,0.2755906,0.19893485,86.47641,226.95001,164.48904,226.81329,86.339699,62.324242,5,1,2,0.21513529,0.14540589,1,1.3875,47.69643,114.35413,16.834627,0,0,3.1014678,3.5006065,35.286369,0,159.35132,8.0847397,96.343376,0,19.506466,7.0537477,52.058933,35.286369,0,169.87607,118.36,0.46827638,5.4594316,2.9635973,8.5145626,313.2897,352.20517,64.033043,0,0,33.892902,169.53328,31.401779,97.925949,415.10501,840,37,118,0.18301778,0,0.095513664,0,0,0,1,0,0,0,0,1.2785314,1,positive
952,O(C)c1cc2c([nH]cc2\C=N\N\C(=N\CCCCC)\N)cc1,tegaserod maleate;tegaserod,Source Mulliner,49.798241,0,0,1,2,3,0,9,0,45,3,6,22,14,67.481827,1.4995961,0,0,16,0,0,23,0,5,1,0,0,1.6061131,-2.6152744,-0.47051278,0.48591471,2.5643752,-2.6054125,-0.41175586,0.60598987,2.7008572,-2.3704338,-0.27113,0.69162095,2.8100607,29.039761,7,0.30434781,10,46,2,23,6,8,0.34782609,34,0,15.786246,13.095204,10.215178,11.250712,10.740713,7.4838538,4.772491,5.8232632,0,0,0.70195669,15,0,-0.86120343,-0.40298826,0.034222625,2.4218445,-1.3710779,-0.30832827,0.11467294,2.5239244,-0.53007507,-0.16085672,0.17614838,2.7195435,18.340265,9.9881096,5.8641977,13.33299,7.1415386,4.1425843,4.328094,6,4,1,0,6.033,-3.71193,8.7939453,0,1,12,1,2,8,0,3.7969999,-3.799,2.0464842,-2.0464842,0.10309353,0.18011552,104.441,67.858292,0,34.476051,15.681574,0,0,45.466026,36.150303,0,9.4210396,3.8753545,5.6825762,9.2917662,0.89609778,0.33064255,0.056717429,0.1039022,0.66935742,0.047184769,297.81271,109.88706,18.849697,34.531273,222.45692,15.681574,0.46666667,0.875,3.7969999,-3.799,0.14485119,0.2237431,0.5487408,0.27246639,0.13504009,0.4512592,0.72753364,0.31621912,182.3707,90.552567,44.879761,149.97328,241.79143,105.09352,8,0,2,0.14485119,0.2237431,1,2.6048999,61.785305,1.8990928,33.999886,18.439579,3.185575,68.832405,0,74.861008,56.605217,38.569443,9.1594801,0,44.448425,34.673759,8.4290028,37.614288,126.74912,20.338671,85.92424,87.790001,0.4530769,5.523562,3.644762,8.5694399,332.34399,429.36267,17.607372,0,0,32.846104,220.09201,35.981079,50.453476,301.39398,1306,28,104,0.32624415,0,0.28996822,0,0,0,0,0,0,0,0,0.61621237,1,positive
953,O(C(=O)C(CC)(C)C)C1C2C(=CC(C1)C)C=CC(C)C2CCC(O)CC(O)CC(O)=O,tenivastatin,Source Mulliner,75.483719,0,0,4,6,5,0,0,0,71,4,9,31,23,92.148743,1.2978696,0,0,25,0,0,40,0,0,6,0,0,2.0630884,-2.8221076,-0.47969881,0.54084069,2.8002987,-2.783529,-0.45133156,0.48478323,2.8549211,-2.5722392,-0.35618269,0.62623268,3.0511189,47.56028,10,0.3125,0,72,4,32,8,11,0.34375,68,0,23.34457,19.582529,17.016144,17.637465,14.439596,11.630756,10.042678,10.736349,7,7,0.70009309,15,0,-0.80124325,-0.34936613,0.054601733,3.1309505,-0.87858671,-0.28906193,0.022996856,3.1932969,-0.53520256,-0.21056439,0.1482552,3.358042,27.246094,11.92344,7.7752066,24.337446,10.60882,6.8981137,8.3287611,6,3,1,0,3.8139999,-3.6658101,12.007987,0,1,11,1,2,10,0,4.4439998,-4.4439998,2.7086594,-2.7086594,0.098982602,0.14461036,132.22696,49.008415,0,0,30.972517,29.416998,0,45.715107,130.5031,0,0,0,27.133842,25.806377,0.75927413,0.48675987,0.11245134,0.24072589,0.51324016,0.12827455,357.45358,229.15842,52.94022,113.32973,241.62489,60.389515,0.46666667,0.875,4.4439998,-4.4439998,0.14828983,0.1530153,0.67595637,0.19523519,0.16451311,0.3240436,0.80476481,0.15953051,318.229,91.913467,77.450027,152.55434,378.86984,75.104301,8,0,2,0.14828983,0.1530153,0.48387095,4.1057,50.770454,15.490929,78.130272,25.385227,17.643185,3.185575,0,52.929554,113.21043,166.63008,11.92174,58.724319,50.770454,43.028412,22.591522,0,166.13998,15.490929,166.63008,104.06,0.35309514,6,3.6676075,9.628396,470.78333,623.6156,13.566921,0,0,0,325.73697,31.920755,67.834602,436.58899,2812,49,156,0.17839669,0,0.4583979,0,0.4,0,3,1,4,1,2,6.0367947,1,positive
954,s1c2c(S(=O)(=O)N(C)C(C(=O)Nc3ncccc3)=C2O)cc1,tenoxicam,Source Mulliner,42.522724,0,0,2,3,5,0,11,0,33,2,7,22,12,65.550652,1.9863834,0,0,13,0,0,11,0,3,4,0,2,1.7327249,-2.4830732,-0.55936348,0.68722963,2.5149841,-2.5766838,-0.5066849,0.76369947,2.4970064,-2.152884,-0.41934592,0.84152716,2.8644354,25.699278,2,0.083333336,11,35,2,24,2,3,0.125,22,0,15.905413,12.979977,7.4641018,8.7067423,10.425557,8.4706144,2.9106836,4.1498299,0,0,0.90050536,10,0,-0.7882129,-0.42869243,0.10816273,2.4720945,-0.99779701,-0.440649,0.17365213,2.5052176,-0.48319015,-0.20125262,0.23860392,2.7821946,16.84375,6.4814816,3.04,14.072742,5.365962,2.5001647,3.4324455,7,2,1,0,0.486,-2.5225101,8.3168707,0,1,16,1,3,2,0,5.1069999,-5.1069999,2.0243611,-2.0243611,0.13860974,0.17780624,56.167973,40.669601,11.190562,28.379631,10.324173,17.134132,0,47.748497,12.254904,14.230966,0,37.6991,13.566921,7.9044313,0.70858645,0.44876516,0.19904557,0.29141352,0.55123484,0.092367955,210.64214,133.40482,59.170452,86.628754,163.86607,27.458305,0.5,1,5.1069999,-5.1069999,0.29391032,0.13412963,0.52132016,0.50644332,0.19904557,0.47867984,0.49355668,0.27963427,154.97331,150.55086,59.170452,142.29758,146.72003,83.127129,5,0,3,0.29391032,0.13412963,1,1.6425,0,89.745316,30.502958,25.385227,1.3584013,37.20467,0,108.84653,0,33.605606,8.1683302,72.033905,18.30409,26.935961,4.115149,25.582098,103.6031,5.2587838,70.81562,99.599998,0.46637034,5.5849624,3.0986543,8.6408587,297.2709,374.65628,51.266022,0,0,5.6825762,178.50539,34.245701,70.515518,337.38,988,39,120,0.06174279,0,0.10582092,0,0,0,0,0,0,0,0,0.16756371,1,positive
955,FC(F)(F)c1ccc(NC(=O)\C(=C(/O)\C)\C#N)cc1,teriflunomide,Source Mulliner,32.596138,0,0,1,1,3,0,6,0,28,2,5,19,13,54.302174,1.9393634,0,0,12,0,3,9,0,2,2,0,0,2.4160731,-2.2832391,-0.60211974,0.53442556,2.3591673,-2.3113925,-0.53807992,0.49113044,2.4737391,-2.0014353,-0.35084292,0.75352502,2.6038201,15.725863,2,0.10526316,6,28,2,19,2,5,0.2631579,19,1,14.629392,9.7459698,6.809401,7.9222851,8.7522373,5.0396519,3.3213673,4.5739336,0,0,0.88315719,10,0,-0.80827451,-0.38168001,0.082515702,2.2482119,-0.99742794,-0.28036964,0.26019999,2.3576524,-0.48170361,-0.21605732,0.19305076,2.5203032,17.052631,7.1358023,5.1199999,11.69024,4.7790236,3.3666751,2.9404178,4,2,1,0,2.01776,-3.2177401,6.2824931,0,1,7,1,1,3,0,4.026,-4.026,1.8279059,-1.8279059,0.22836107,0.19855268,19.495708,27.728603,22.508045,8.6190128,10.324173,12.949531,9.0455017,67.767296,0,0,53.468395,0,13.566921,7.9044313,0.78770596,0.56321883,0.084740527,0.21229404,0.4367812,0.12755351,199.58707,142.70705,21.471352,53.790558,110.67058,32.319206,0.5,1,4.026,-4.026,0.2891207,0.14157973,0.4625513,0.53132719,0.29576311,0.5374487,0.46867278,0.24168561,117.20014,134.62642,74.939751,136.17747,118.7512,61.237724,5,1,1,0.2891207,0.14157973,1,3.3109839,0,23.269535,23.862217,73.046326,3.185575,8.4290028,7.7595162,70.572739,0,80.963104,6.1132498,23.862217,75.939697,33.144741,28.216324,20.767498,70.572739,5.2587838,33.326015,73.120003,0.48546076,5.2479277,3.2147429,8.1727228,253.37762,305.95914,31.30941,0,0,5.6825762,156.98898,33.249039,50.558907,270.20999,776,27,92,0.30297375,0,0.034798067,0,0,0,0,0,0,0,0,0.3377718,1,positive
956,O=C1N(CC(OC(=O)N)COCCCC)C(=O)N(CC(OCCCCC)OC(=O)N)C(=O)C1(CC)c1ccccc1,tetrabamate,Source Mulliner,88.903305,0,0,3,5,7,0,6,0,83,2,9,41,22,131.51567,1.5845263,0,0,28,0,0,42,0,4,9,0,0,2.4038486,-2.6599565,-0.47365013,0.48096544,2.7244928,-2.8360877,-0.38537508,0.58645469,2.7033391,-2.4208686,-0.3140738,0.64060515,2.9600453,61.008694,18,0.42857143,6,84,5,42,9,20,0.47619048,73,0,30.415638,24.04299,18.319626,19.43251,19.614664,13.966537,8.860302,9.8821402,3,3,0.75533223,18,0,-0.81022608,-0.39930499,0.039971553,3.0235586,-1.3706065,-0.29841614,0.11070375,2.9726832,-0.53062838,-0.18416031,0.12649265,3.2524409,37.18821,19.400511,10.838806,29.585838,15.341382,8.5340157,11.070431,13,4,0,2,3.6207399,-6.2171202,15.151213,0,1,12,0,2,18,3,8.1630001,-8.1639996,4.5243678,-4.5243678,0.079658508,0.083355807,104.5244,128.7988,4.9049287,45.630962,0,25.899061,55.839565,28.312479,143.62149,0,0,40.700764,32.141354,18.309752,0.72499597,0.41847101,0.14498848,0.275004,0.58152902,0.13001554,455.79306,263.08585,91.151871,172.89049,365.59772,81.738625,0.5,1,8.1630001,-8.1639996,0.095553108,0.097991183,0.53129852,0.24596624,0.14498848,0.46870148,0.75403374,0.323713,334.01865,154.63493,91.151871,294.66492,474.04861,203.51305,9,0,2,0.095553108,0.097991183,1,3.0339999,65.794373,36.229424,106.71914,99.657928,3.185575,0,0,88.215919,113.21043,171.5647,14.73498,163.31064,6.2486277,0,18.180727,65.794373,201.42636,129.63873,99.978043,180.78999,0.28627059,6.3923173,3.7638857,10.478163,628.68353,766.10394,72.842117,0,0,35.484978,379.56027,101.45464,108.3271,578.66296,5550,67,196,0.041086335,0,0.73050863,1,0.5,1,3,1,4,1,4,6.271595,1,positive
957,OC=1[C@]2(O)[C@@H](C[C@H]3C(=C2O)C(=O)c2c(cccc2O)[C@]3(O)C)[C@H](N(C)C)C(=O)C=1C(=O)N,tetracycline hydrochloride;tetracycline phosphate complex;tetracycline,Source Mulliner,63.339031,0,0,3,4,9,0,6,0,56,8,17,32,19,91.065277,1.6261657,0,0,22,0,0,24,0,2,8,0,0,1.8233509,-2.7830248,-0.58637971,0.5830186,2.8344123,-2.8542724,-0.60290188,0.5729267,2.8311818,-2.5498707,-0.38528174,0.73561561,3.0638814,30.430967,2,0.057142857,6,59,5,35,4,2,0.057142857,48,0,23.911331,17.656586,13.171208,14.333981,14.772521,9.9702549,6.7985473,8.2430353,5,0,0.81553572,11,0,-0.8492077,-0.46015641,0.088939838,3.1325285,-1.3705206,-0.37479183,0.057439446,3.1328948,-0.52437848,-0.23908791,0.21854064,3.3697429,25.103674,8.2936983,3.3703513,19.826143,6.4972134,2.6252315,4.0254588,10,7,1,1,-0.442,-2.5914099,10.929849,0,1,21,0,4,2,2,7.1059999,-7.1059999,3.5853045,-3.5853045,0.071186513,0.10699315,57.658558,39.333084,10.667059,34.155064,51.620865,12.949531,0,88.389816,24.509808,0,0,0,40.700764,45.488819,0.62818772,0.49100441,0.21256535,0.37181228,0.50899559,0.15924695,254.71338,199.0892,86.189583,150.75998,206.38416,64.570396,0.45454547,0.83333331,7.1059999,-7.1059999,0.086687304,0.11398818,0.42156896,0.35585177,0.21256535,0.57843107,0.64414823,0.36586571,170.93498,144.28841,86.189583,234.53838,261.18494,148.3488,6,0,4,0.086687304,0.11398818,1,0.097099997,109.05286,19.75832,51.706402,50.770454,39.054958,82.652382,0,52.929554,18.868406,38.569443,10.96579,71.586647,79.279991,59.592045,32.454552,32.897186,71.797958,16.634007,99.120392,181.62,0.3597711,6.129283,3.1898572,9.7707081,405.47336,544.96692,13.566921,0,0,17.742489,205.7677,29.86657,126.27785,444.44,2350,76,186,0.038111571,0,0.16725996,0,0,0,0,0,0,0,0,0.20537153,1,positive
958,S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)C)cc(S(=O)(=O)N(C)C)cc2,thioproperazine,Source Mulliner,70.527786,0,0,3,4,4,0,12,0,60,0,4,30,23,97.09922,1.6183203,0,0,22,0,0,30,0,4,2,0,2,1.4173572,-2.7902956,-0.42282641,0.50134885,2.680696,-2.8981619,-0.35505584,0.64025271,2.6262529,-2.5038683,-0.25151092,0.66570765,2.9590161,49.47221,6,0.18181819,12,63,0,33,4,6,0.18181819,51,0,21.302753,19.54604,14.491199,15.786246,14.358211,12.636445,5.5653839,7.1161566,0,0,0.75320023,14,0,-0.86207819,-0.37200758,-0.030678419,2.8545263,-0.96427751,-0.34007731,0.12137366,2.9253554,-0.51971859,-0.13568221,0.13051942,3.135154,23.168043,9.8680553,5.1679688,21.480602,9.1245956,4.7694731,6.5333934,6,0,1,0,2.303,-3.8001499,12.394142,0,1,22,1,4,7,0,5.6020002,-5.5999999,1.9106255,-1.9106255,0.14855281,0.15854359,221.38664,42.112606,0,0,0,4.1846013,0,115.18209,44.270424,0,0,32.016521,0,0,0.9211567,0.41700497,0.069729544,0.078843288,0.582995,0.009113743,422.95178,191.46904,32.016521,36.201126,267.68384,4.1846013,0.5,1,5.6020002,-5.5999999,0.2583006,0.15160714,0.54099655,0.30871212,0.11276667,0.45900345,0.69128788,0.3462368,248.40013,141.74606,51.777142,210.75276,317.40683,158.97563,7,0,4,0.2583006,0.15160714,1,3.1770999,3.1243138,55.938877,6.6407428,110.63747,0,103.34377,0,123.50229,18.868406,37.733036,12.34408,48.171688,7.7671885,7.776516,0,5.513495,142.3707,110.63747,137.55185,47.099998,0.37824166,6.044394,3.5676014,9.5337143,459.15289,592.98969,32.016521,0,0,0,395.67691,10.105608,32.016521,446.63998,2491,52,162,0.79356414,1,0.88372588,1,0.4,0,1,0,1,0,2,4.0772901,0,negative
959,S1c2c(cc(S(=O)(=O)N(C)C)cc2)\C(\c2c1cccc2)=C\CCN1CCN(CC1)C,thiothixene,Source Mulliner,70.520996,0,0,3,4,4,0,12,0,59,0,4,30,24,93.397682,1.5830115,0,0,23,0,0,29,0,3,2,0,2,1.4179702,-2.7830544,-0.4629434,0.52671546,2.669975,-2.892838,-0.36040959,0.63535023,2.5914569,-2.4956377,-0.28674471,0.68298495,2.9483583,46.399002,5,0.15151516,12,62,1,33,4,5,0.15151516,49,0,21.302753,19.46907,14.861443,16.363596,14.358211,12.569927,6.2623076,8.1910715,0,0,0.74734724,14,0,-0.86177963,-0.37209076,-0.020567598,2.8131127,-0.96358585,-0.31415033,0.09643735,2.8848972,-0.51532739,-0.15078735,0.13980299,3.0944631,23.168043,9.8680553,5.1679688,21.278419,9.0356083,4.7218108,6.4087825,5,0,1,0,2.756,-3.9858999,12.512128,0,1,23,1,4,6,0,5.3769999,-5.3759999,1.7686609,-1.7686609,0.15994784,0.17126937,188.47299,46.377991,0,0,0,4.1846013,0,107.34427,68.780235,0,0,32.016521,0,0,0.91904515,0.46545598,0.071597047,0.080954872,0.53454399,0.0093578268,410.97546,208.14102,32.016521,36.201126,239.03558,4.1846013,0.5,1,5.3769999,-5.3759999,0.26910916,0.1579241,0.53079981,0.34932399,0.14319184,0.46920019,0.65067601,0.32600835,237.36125,156.20952,64.032043,209.81534,290.9671,145.78329,7,0,4,0.26910916,0.1579241,0.43333334,3.2879901,0,55.938877,6.6407428,95.383469,6.37115,103.34377,0,141.14548,18.868406,32.21954,12.24518,48.171688,7.7671885,7.8377767,6.37115,0,160.01389,92.197891,137.55185,43.860001,0.37824166,6.044394,3.5676014,9.5337143,447.17661,593.61432,32.016521,0,0,0,384.41241,10.105608,32.016521,443.63599,2491,52,162,0.49073857,0,0.76584542,1,0.4,0,0,0,0,0,1,1.656584,1,positive
960,Clc1ccc(OC(C(OCCSCCCCCCCCCCSCCOC(=O)C(Oc2ccc(Cl)cc2)(C)C)=O)(C)C)cc1,tiafibrate,Source Mulliner,106.81806,0,0,3,4,4,0,12,0,92,0,4,44,36,139.60599,1.5174564,0,0,34,2,0,48,0,0,6,0,2,1.3082384,-2.7204273,-0.53005052,0.52134675,2.6554396,-2.630841,-0.23483761,0.64179456,2.8158252,-2.4625568,-0.23575872,0.78007549,2.9235795,67.453934,23,0.51111114,12,93,2,45,17,25,0.55555558,79,0,32.263092,29.685064,22.518297,24.020451,20.992838,18.451073,11.642735,13.343337,0,0,0.76170039,33,0,-0.80187458,-0.37800694,0.008362351,2.7421405,-0.93327481,-0.26386139,0.16445385,2.8455036,-0.53189361,-0.13132286,0.1998371,2.9860737,40.175804,22.548157,18.222221,39.489227,22.153774,17.898432,19.882624,6,0,0,2,10.04148,-11.72546,18.777626,0,1,12,0,2,23,3,5.198,-5.1999998,3.0964282,-3.0964282,0.095070109,0.10618671,183.94814,98.004257,0,0,0,29.416998,0,211.78732,111.37177,0,39.521236,0,27.133842,10.015024,0.90640324,0.56219065,0.052234169,0.093596734,0.43780935,0.041362565,644.63275,399.82919,37.148865,66.565865,311.36938,29.416998,0.4848485,0.94117647,5.198,-5.1999998,0.12677953,0.10961539,0.74873519,0.32884377,0.10780407,0.25126481,0.67115623,0.14346075,532.49939,233.87323,76.670105,178.69919,477.32535,102.02908,17,0,2,0.12677953,0.10961539,1,9.6820002,21.999775,15.490929,69.724205,110.78677,0,0,7.0012131,141.14548,150.94725,286.52728,18.582399,69.724205,21.999775,0,17.48807,0,292.09271,126.2777,276.04044,71.059998,0.27128488,6.4918532,4.8326259,10.537847,711.19861,902.96661,32.141354,0,0,0,610.46655,34.424511,32.141354,687.78998,11750,57,206,0.054292955,0,0.13351858,0,0.7,1,3,1,4,1,3,5.8878117,1,positive
961,S(CCC)c1nc(N[C@@H]2C[C@H]2c2cc(F)c(F)cc2)c2nnn(c2n1)[C@@H]1C[C@H](OCCO)[C@@H](O)[C@H]1O,ticagrelor,Source Mulliner,72.972206,0,0,3,5,8,0,15,0,64,4,12,36,23,119.84236,1.8725369,0,0,23,0,2,28,0,6,4,0,1,1.2329805,-2.5486851,-0.66013002,0.68670189,2.8178134,-2.6875639,-0.60915142,0.6143145,2.8276582,-2.3254735,-0.49335092,0.85429859,3.0527191,42.491795,10,0.25,16,68,0,40,6,10,0.25,52,0,25.396612,20.405424,13.938793,14.869514,17.405416,12.952023,7.2001424,8.13976,6,0,0.83766371,18,0,-0.803195,-0.41570216,0.081074521,2.8493018,-0.97820717,-0.37743655,0.13687018,2.8627527,-0.52715081,-0.23584495,0.22143149,3.0939124,27.5625,12.027349,5.6734085,23.271381,10.103423,4.7489481,6.5311284,10,4,1,1,1.95459,-5.5079999,13.090354,0,1,24,0,5,11,4,6.5630002,-6.5630002,3.3906591,-3.3906591,0.061935417,0.11583144,77.97467,84.872719,29.619432,49.098431,30.972517,0,0,44.120975,63.922703,9.4210396,0,35.182423,0.13689101,25.806377,0.79584914,0.3958751,0.13549517,0.20415087,0.6041249,0.068655692,359.02997,178.59041,61.12569,92.098206,272.53778,30.972517,0.5,1,6.5630002,-6.5630002,0.11001067,0.10361116,0.53729653,0.33502987,0.17655644,0.46270344,0.6649701,0.286147,242.38962,151.14142,79.649582,208.73856,299.98676,129.08897,9,0,5,0.11001067,0.10361116,0.44444445,2.1092,76.155678,86.561874,52.629841,59.086082,3.185575,0.69307917,4.4107962,56.789001,60.587185,97.793701,12.78651,10.999887,174.62703,18.935116,34.966255,24.198118,109.53477,59.086082,65.545555,138.44,0.33426812,6.321928,3.8475564,10.057143,451.12817,623.85059,36.449451,0,0,5.6825762,297.67178,35.547749,82.832787,522.57697,4243,59,196,0.29092622,0,0.73801374,1,0.5,1,1,0,1,0,2,3.52894,1,positive
962,OC=1[C@]2(O)[C@@H](C[C@H]3C(C2=O)=C(O)c2c(C3)c(N(C)C)cc(NC(=O)CNC(C)(C)C)c2O)[C@H](N(C)C)C(=O)C=1C(=O)N,tigecycline,Source Mulliner,88.96093,0,0,3,5,10,0,6,0,81,9,19,42,25,130.90607,1.6161244,0,0,29,0,0,39,0,5,8,0,0,1.6576322,-2.7736037,-0.42799616,0.44042191,2.830868,-2.8690126,-0.40389106,0.40137365,2.7835186,-2.5365407,-0.23380056,0.5817185,3.0631778,51.087074,6,0.13333334,6,84,6,45,5,8,0.17777778,72,0,31.634945,24.824347,18.930721,20.066031,19.322016,13.582373,8.2085609,9.5570965,4,0,0.77151126,16,0,-0.84918076,-0.42895851,0.022157777,3.1840348,-1.3705214,-0.37942848,0.028429454,3.1888151,-0.52352995,-0.19174221,0.14684387,3.4364076,34.865185,12.654321,6.2399998,27.788609,10.027045,4.9243679,6.6342292,13,8,0,3,-0.25600001,-3.40628,15.031704,0,1,21,0,4,7,3,8.9200001,-8.9200001,4.4166307,-4.4166307,0.057787456,0.084662244,126.28205,48.557899,27.744591,34.315559,62.704742,12.949531,0,181.06386,0,0,0,0,54.267685,37.995064,0.71339399,0.4665224,0.15747695,0.28660601,0.5334776,0.12912908,417.96396,273.3266,92.262749,167.91702,312.55438,75.654274,0.5,1,8.9200001,-8.9200001,0.069058299,0.10089686,0.45356712,0.20037048,0.15747695,0.54643285,0.79962951,0.38895595,265.73636,117.39325,92.262749,320.14462,468.48773,227.88188,8,0,4,0.069058299,0.10089686,0.42857143,0.35657001,104.8027,43.027855,99.430832,69.21003,15.192742,162.07173,0,22.886612,18.868406,110.73497,15.4957,95.448868,53.894768,80.727112,27.211124,61.66486,55.379993,40.332367,231.56679,205.75999,0.29071587,6.4918532,3.7879663,10.514056,585.88098,759.10492,27.133842,0,0,23.425066,350.27362,42.816101,137.64301,585.65796,5641,88,234,0.1925718,0,0.55526233,1,0.7,1,0,0,1,0,2,2.447834,1,positive
963,Clc1ccc(OC(C(=O)N2CSCC2C(O)=O)(C)C)cc1,timofibrate,Source Mulliner,44.69669,0,0,2,3,4,0,6,0,37,2,6,21,14,67.446808,1.8228866,0,0,14,1,0,16,0,1,4,0,1,1.9465048,-2.5608885,-0.53174013,0.52129155,2.6866057,-2.7194333,-0.47020152,0.62219656,2.5932231,-2.3259017,-0.28528422,0.77521807,2.9649544,26.003311,5,0.22727273,6,38,2,22,4,5,0.22727273,30,0,15.620955,13.278775,8.8009653,9.6293917,9.8093672,7.9054251,3.7682905,4.66325,1,1,0.8495937,11,0,-0.81920439,-0.37800699,0.018375846,2.5817752,-0.98862129,-0.31621993,0.16229956,2.5841582,-0.51620865,-0.21605732,0.19731645,2.8405643,17.355371,7.0507812,4.260355,15.877306,6.4201727,3.8654163,4.8540497,5,1,1,0,2.585,-3.73261,8.2779789,0,1,11,1,2,5,0,4.0489998,-4.0500002,1.9258063,-1.9258063,0.14706916,0.17119859,49.32021,53.484608,3.1459606,0,10.324173,27.65803,0,86.514969,29.581947,19.760618,0,0,27.133842,10.271297,0.76233172,0.54623282,0.1179245,0.23766826,0.45376718,0.11974376,241.80832,173.26268,37.40514,75.387344,143.93298,37.982204,0.45454547,0.83333331,4.0489998,-4.0500002,0.16275623,0.16296296,0.60863376,0.4280239,0.18022238,0.39136627,0.57197613,0.2111439,193.05597,135.76732,57.165756,124.13968,181.42833,66.973923,6,0,2,0.16275623,0.16296296,1,2.4835,10.999887,16.128561,51.706402,59.423527,0,0,3.5006065,70.572739,0,143.26364,8.1754799,47.724434,14.124202,25.385227,12.726004,0,70.572739,47.042549,138.02022,66.839996,0.46827638,5.4594316,3.2168944,8.4889879,317.19565,388.19025,16.070677,0,0,0,231.13138,27.65803,43.204517,329.80399,944,31,108,0.18040086,0,0.07986147,0,0.2,0,0,0,0,0,0,0.46026233,1,positive
964,S(=O)(=O)(Nc1cc(ccc1)[C@@H](CC)C=1C(=O)C[C@](OC=1O)(CCc1ccccc1)CCC)c1ncc(cc1)C(F)(F)F,tipranavir,Source Mulliner,87.345169,0,0,3,5,6,0,18,0,75,3,9,42,32,128.75179,1.7166904,0,0,31,0,3,33,0,2,5,0,1,1.3540019,-2.7250941,-0.60236609,0.65237522,2.7386992,-2.7056344,-0.4955681,0.7287553,2.7759583,-2.4894512,-0.45935762,0.80069494,2.9746811,51.014832,11,0.24444444,18,78,2,45,7,12,0.26666668,58,0,30.545395,24.134253,18.748194,20.924074,19.87109,15.208466,10.848989,13.495862,2,0,0.79647046,21,0,-0.78470832,-0.39156997,0.071996458,2.9769845,-0.94318831,-0.2947031,0.16645741,3.0572946,-0.52985305,-0.20100656,0.18091154,3.2282071,34.865185,15.059688,9.0579185,28.277773,12.148733,7.2797489,8.1795025,7,2,0,2,7.5787601,-7.9256201,15.714108,0,1,24,0,4,11,3,7.3559999,-7.3569999,3.1995645,-3.1995645,0.13089925,0.10630509,106.48956,86.581238,0,23.167019,10.324173,0,17.721115,58.176788,156.4908,0,43.938004,32.016521,13.566921,10.271297,0.84984159,0.56279916,0.099964917,0.15015841,0.43720084,0.050193496,474.84341,314.46033,55.85474,83.900024,244.28311,28.045288,0.47619048,0.90909094,7.3559999,-7.3569999,0.19671017,0.1028952,0.72255391,0.43567553,0.17860208,0.27744606,0.56432444,0.098843984,403.72226,243.43085,99.792747,155.02118,315.31259,55.228428,11,0,4,0.19671017,0.1028952,1,7.63697,0,87.049828,41.502846,25.385227,9.5567245,30.477169,12.170312,211.28938,94.342026,114.28912,15.24043,83.033791,61.665871,34.266647,24.454376,19.161745,324.49982,5.6876111,73.29277,105.59,0.29071587,6.4918532,4.1240349,10.480043,558.74347,756.68091,40.202854,0,0,8.0752068,419.05008,33.272629,75.411903,602.67401,6752,71,222,0.7997719,1,0.9458611,1,1,1,4,1,4,1,5,7.7456331,1,positive
965,Clc1ccc2NSNc2c1Nc1[nH]ccn1,tizanidine hydrochloride;tizanidine,Source Mulliner,31.754345,0,0,2,2,2,0,11,0,24,5,7,16,9,45.900135,1.9125056,0,0,9,1,0,8,0,5,0,0,1,1.6590889,-2.2481084,-0.61001021,0.79723883,2.323132,-2.1699612,-0.51552957,0.94029099,2.5371439,-1.8865733,-0.4578594,1.0498962,2.7344308,15.405656,2,0.11111111,11,26,0,18,1,2,0.11111111,15,0,10.957819,9.6152525,4.809401,5.7151785,7.8433366,5.8061895,1.9940169,2.8164966,0,0,0.90443373,7,0,-0.82978761,-0.4159759,0.16523927,2.2545838,-0.89756703,-0.26872674,0.32759175,2.4588864,-0.43791941,-0.20216195,0.39487556,2.610678,11.111111,4.704,2.2041523,8.9527159,3.7311831,1.7277814,2.087764,5,4,1,0,2.049,-3.5397899,6.3522506,0,1,15,1,3,2,0,2.983,-2.984,1.3832263,-1.3832263,0.1328831,0.24234755,67.137619,34.980392,25.857038,24.300587,0,0,0,24.509808,29.581947,0,0,10.87851,0,0.13689101,0.94932717,0.29950464,0.050672829,0.050672829,0.70049536,0,206.36739,65.107155,11.015401,11.015401,152.27563,0,0.42857143,0.75,2.983,-2.984,0.1340932,0.19571045,0.64218855,0.37590915,0.12707733,0.35781145,0.62409085,0.23073411,139.60074,81.716179,27.624426,77.782051,135.66661,50.157627,4,0,3,0.1340932,0.19571045,1,3.2072999,0,67.606277,16.78553,0,0,0,3.5006065,69.71508,0,81.060471,6.81598,0,16.78553,16.78553,3.5006065,60.990082,69.71508,0,70.891136,64.769997,0.58587331,5.1699252,2.720191,7.7115164,217.3828,280.52582,0,0,0,21.832989,126.41635,42.627811,33.198143,253.717,418,21,86,0.24911121,0,0.16179931,0,0,0,0,0,0,0,0,0.41091052,1,positive
966,O=C(Nc1c(cccc1C)C)C(N)C,tocainide hydrochloride;tocainide,Source Mulliner,33.030689,1,1,0,0,2,0,6,0,30,2,4,14,10,43.152969,1.4384323,0,0,11,0,0,16,0,2,1,0,0,2.4948699,-2.4808333,-0.43026683,0.42367771,2.4754317,-2.7231624,-0.34232721,0.43687871,2.4799426,-2.2112706,-0.26158527,0.55416381,2.7468569,18.449312,2,0.14285715,6,30,1,14,4,3,0.21428572,23,0,10.715178,8.7950001,7.309401,8.0080719,6.5197444,4.6475,3.6100423,4.5485473,1,1,0.6790036,7,0,-0.81679237,-0.34574899,0.033032596,2.3665771,-1.3634114,-0.23792392,0.082184635,2.4535985,-0.50534475,-0.17544915,0.13296959,2.6534274,12.071428,5.1855955,3.2727273,8.9811068,3.7613833,2.3279636,2.412956,3,3,1,0,1.209,-1.9264801,5.7221971,0,1,6,1,1,2,0,2.845,-2.845,1.2607585,-1.2607585,0.1917861,0.25730908,45.088024,20.207504,17.238026,8.6190128,12.949531,0,0,60.66011,36.764713,0,0,0,13.566921,6.7880106,0.84990001,0.53082192,0.091737702,0.15009998,0.46917808,0.058362279,188.57739,117.77975,20.354931,33.304462,104.1021,12.949531,0.42857143,0.75,2.845,-2.845,0.2,0.34797892,0.71918631,0.27734002,0.091737702,0.28081369,0.72265995,0.18907599,159.57439,61.536724,20.354931,62.307461,160.34514,41.95253,4,0,1,0.2,0.34797892,1,1.5891401,32.897186,23.269535,27.844185,0,6.37115,0,0,52.929554,0,102.73479,5.81951,23.862217,0,0,10.353119,53.664684,52.929554,5.2587838,99.978043,55.119999,0.59167278,4.8073549,2.6467817,7.3213849,221.88185,283.15314,13.566921,0,0,5.6825762,153.46701,12.949531,36.991985,192.26199,304,19,66,0.064992622,0,0.0077640014,0,0,0,0,0,0,0,0,0.072756626,1,positive
967,Clc1ccc(OC(C(Oc2c(C)c(c3O[C@@](CCc3c2C)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)C)=O)(C)C)cc1,tocofibrate,Source Mulliner,113.36879,0,0,2,3,3,0,12,0,103,0,3,44,39,127.50293,1.2378925,0,0,39,1,0,59,0,0,4,0,0,1.4322194,-2.7968233,-0.4805454,0.39272171,2.7438326,-2.7163134,-0.23469914,0.41676962,2.8666203,-2.5441611,-0.22769515,0.61751544,2.9947803,71.625214,16,0.34782609,12,105,1,46,16,17,0.36956522,92,0,32.656124,30.086514,27.319626,28.534805,20.614517,17.478485,15.48267,17.119717,3,0,0.66835028,27,0,-0.80730706,-0.36304161,-0.11661398,3.1223249,-0.95790714,-0.23809741,-0.037,3.236696,-0.53888154,-0.087263927,0.09419217,3.3567519,38.448013,17.413223,11.588528,34.829933,15.737163,10.455861,12.457371,4,0,0,2,13.10474,-13.95117,18.465307,0,1,17,0,3,17,3,2.8789999,-2.881,2.5398028,-2.5398028,0.11785045,0.13307671,239.11598,42.437103,0,0,0,14.708499,0,196.44379,174.18317,0,0,0,16.070677,5.0075121,0.94798195,0.5693664,0.030638386,0.052018054,0.4306336,0.021379666,652.17999,391.70514,21.07819,35.78669,296.26157,14.708499,0.48148149,0.9285714,2.8789999,-2.881,0.22889893,0.19784796,0.94798195,0.15773134,0.030638386,0.052018054,0.84226865,0.021379666,652.17999,108.51391,21.07819,35.78669,579.45282,14.708499,14,0,3,0.22889893,0.19784796,0.31818181,11.55103,32.999664,7.7454643,23.862217,0,25.974688,18.868406,3.5006065,70.572739,188.68405,388.13907,18.452,23.862217,32.999664,13.232388,31.97319,0,278.12518,7.7454643,372.40878,44.759998,0.27577007,6.523562,4.4392519,10.574417,687.96674,938.65448,18.574432,0,0,0,606.14893,17.212255,18.574432,627.34998,8837,70,224,0.31195402,0,0.74041212,1,0.6,1,2,1,3,1,4,5.6523662,1,positive
968,Clc1cccc(Nc2ccccc2C(O)=O)c1C,tolfenamic acid,Source Mulliner,37.525517,0,0,1,1,2,0,12,0,30,3,5,18,14,48.884197,1.6294733,0,0,14,1,0,12,0,1,2,0,0,1.9478087,-2.3436415,-0.5676676,0.62305754,2.2948349,-2.2322533,-0.46271059,0.75110918,2.471889,-2.0127275,-0.40955848,0.79969811,2.6356664,15.156484,3,0.15789473,12,31,1,19,2,3,0.15789473,18,0,13.120955,10.530807,8.0414515,9.4138489,8.5922241,5.8160448,4.3213673,6.0436769,0,0,0.78204364,8,0,-0.79964352,-0.40167814,0.088663951,2.3498447,-0.89560986,-0.26481023,0.21906465,2.5189979,-0.4785907,-0.20171899,0.26398876,2.6678889,14.409972,6.43787,3.5261707,10.827334,4.7488461,2.5656638,2.856519,3,2,1,0,3.849,-3.86936,7.228941,0,1,12,1,2,3,0,3.191,-3.191,1.3351064,-1.3351064,0.21928026,0.24526227,30.715008,32.066242,8.6190128,0,10.324173,14.708499,0,69.97583,66.346657,0,0,0,13.703812,7.7675405,0.81707662,0.62068146,0.084457479,0.18292339,0.37931857,0.098465912,207.72275,157.79384,21.471352,46.504025,96.43293,25.032671,0.5,1,3.191,-3.191,0.1986838,0.2036979,0.78317374,0.54693753,0.084457479,0.21682625,0.45306247,0.13236877,199.10374,139.04617,21.471352,55.123035,115.18061,33.651684,4,0,2,0.1986838,0.2036979,1,4.09022,0,25.756214,0,25.385227,30.233366,0,3.5006065,123.50229,0,77.988152,7.2873001,23.862217,0,25.385227,9.8717566,23.524246,123.50229,7.7454643,72.474655,49.330002,0.52150291,5.2479277,2.9113362,8.0568371,254.22678,334.64627,0,0,0,5.6825762,191.98579,14.708499,32.816418,261.70801,602,27,90,0.13383041,0,0.079013303,0,0,0,0,0,0,0,0,0.21284372,1,positive
969,FC(F)(F)c1cc(OC[C@H](O)\C=C\[C@@H]2[C@@H](C\C=C\CCCC(OC(C)C)=O)[C@@H](O)C[C@H]2O)ccc1,travoprost,Source Mulliner,75.580757,0,0,3,4,5,0,6,0,70,3,8,35,28,107.04881,1.5292687,0,0,26,0,3,35,0,0,6,0,0,1.6543956,-2.6249325,-0.56648213,0.61362481,2.8128915,-2.6191542,-0.52832991,0.61391002,2.8035605,-2.3797634,-0.43502784,0.7501716,3.044024,46.661243,12,0.33333334,6,71,3,36,5,14,0.3888889,62,0,26.009861,20.025824,16.325544,17.595648,16.468252,11.840737,9.3624439,10.934107,5,0,0.77097386,21,0,-0.79982144,-0.35930941,0.072262719,2.8494537,-0.93220502,-0.33096531,0.15124883,2.8940527,-0.5346151,-0.21190877,0.17604057,3.0758936,31.219135,15.421075,11.509421,26.618708,13.084132,9.7305651,9.9509344,6,3,1,1,4.0027599,-4.9297199,12.742577,0,1,13,0,2,13,3,6.3179998,-6.3189998,3.2411191,-3.2411191,0.12881358,0.1207598,94.179573,104.95347,0,0,30.972517,14.708499,9.0455017,100.36401,61.274521,0,35.725906,0,13.566921,28.310133,0.80408973,0.4851774,0.084925905,0.19591029,0.5148226,0.11098439,396.49747,239.24149,41.877052,96.603577,253.85956,54.726521,0.47619048,0.90909094,6.3179998,-6.3189998,0.18423551,0.10761196,0.56211793,0.36067805,0.25678828,0.43788207,0.63932192,0.18109377,277.18094,177.85074,126.62257,215.9201,315.25034,89.297531,11,0,2,0.18423551,0.10761196,0.45714286,4.7389002,87.155563,7.7454643,60.736702,20.926258,12.007167,0,7.7595162,141.14548,94.342026,116.77579,12.46494,34.862103,132.0359,16.581108,34.3036,0,235.4875,28.671722,66.652031,96.220001,0.32256484,6.1699252,4.2004662,9.9263296,493.10104,649.24902,16.070677,0,0,0,380.07544,17.212255,56.771439,500.55399,4909,47,170,0.8420437,1,0.82406265,1,0.5,1,3,1,4,1,5,7.1661062,1,positive
970,F[C@@]12[C@H]([C@@H]3C[C@@H](OC(=O)C)[C@](O)(C(=O)COC(=O)C)[C@]3(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@@]12C,triamcinolone diacetate,Source Mulliner,71.643585,0,0,2,4,6,0,0,0,65,2,8,34,22,97.77742,1.5042679,0,0,25,0,1,31,0,0,8,0,0,1.7392925,-2.8970811,-0.50000244,0.47627079,3.0031395,-2.9236262,-0.43314961,0.50876224,2.9806135,-2.6717668,-0.33581519,0.62801236,3.2214987,42.756416,4,0.10810811,0,68,6,37,5,6,0.16216215,62,0,25.26722,19.798866,16.076986,16.853006,15.712922,11.589631,9.1697206,10.101426,8,0,0.79294562,14,0,-0.78832114,-0.41216591,0.010928559,3.3954363,-0.95583016,-0.35626087,-7.6529519e-005,3.3988557,-0.53658211,-0.2153271,0.14401712,3.6085873,27.046019,9.0814295,3.8333535,22.942274,7.663238,3.2228317,5.1709447,8,2,1,0,1.956,-3.80919,11.852314,0,1,20,1,4,4,1,5.6750002,-5.6760001,3.1208873,-3.1208873,0.083127141,0.12450965,131.33385,34.76263,19.856222,16.917038,20.648346,29.416998,0,78.062737,33.211121,0,0,11.908636,54.267685,20.542593,0.69666046,0.4390786,0.19231217,0.30333957,0.56092137,0.11102739,314.14359,197.99277,86.71891,136.78426,252.93509,50.065342,0.5,1,5.6750002,-5.6760001,0.11612335,0.11980268,0.57215798,0.27874118,0.22438702,0.42784202,0.72125882,0.20345502,258.00195,125.69216,101.18236,192.92589,325.23569,91.74353,7,1,4,0.11612335,0.11980268,0.44117647,1.7621,50.770454,26.86615,130.38594,20.926258,8.8215923,3.185575,0,52.929554,75.473625,148.26418,11.58816,117.44864,65.730568,8.8215923,16.122873,0,128.40317,47.792408,133.30406,127.2,0.34317648,6.2094536,3.4337618,9.9223061,450.92786,603.46252,54.267685,0,0,0,285.80304,51.341549,81.401527,478.513,2963,77,196,0.1013456,0,0.14881895,0,0,0,1,0,0,0,0,1.2501645,0,negative
971,F[C@@]12[C@H]([C@@H]3C[C@H]4OC(O[C@@]4(C(=O)COC(=O)CC(C)(C)C)[C@]3(C[C@@H]1O)C)(C)C)CCC1=CC(=O)C=C[C@@]12C,triamcinolone hexacetonide,Source Mulliner,86.309509,0,0,3,4,6,0,0,0,79,1,7,38,27,111.48084,1.41115,0,0,30,0,1,41,0,0,7,0,0,1.4743911,-2.8983908,-0.36532563,0.3102074,3.0184782,-2.9222789,-0.2914272,0.3281531,2.9911728,-2.6730359,-0.16629274,0.5293504,3.2365966,54.646488,4,0.095238097,0,83,5,42,4,6,0.14285715,78,0,28.104084,23.55876,20.284092,20.982763,17.395084,13.777255,11.376828,12.208528,8,0,0.74739635,16,0,-0.79459667,-0.35670745,-0.09178552,3.4790194,-0.94639444,-0.27694452,-0.014220564,3.4875324,-0.53672814,-0.18266082,0.087031439,3.6909106,29.490931,9.25,4.2756152,26.122868,8.1657019,3.7654421,5.613462,7,1,1,1,5.3959999,-6.4881301,13.805945,0,1,24,0,5,5,2,5.1149998,-5.1160002,3.0726829,-3.0726829,0.085610636,0.12646297,149.45905,39.667561,14.951293,18.025583,10.324173,14.708499,0,115.55809,89.454155,0,0,11.908636,40.700764,15.278809,0.82131857,0.52477163,0.13054505,0.17868142,0.47522837,0.048136365,427.11572,272.90045,67.888206,92.920876,247.13615,25.032671,0.5,1,5.1149998,-5.1160002,0.12883675,0.13291635,0.71122986,0.20548834,0.15835741,0.28877017,0.79451168,0.13041276,369.86557,106.86146,82.351654,150.17105,413.17514,67.819405,8,1,5,0.12883675,0.13291635,0.5,4.4059,25.385227,19.120686,117.52361,20.926258,8.8215923,3.185575,0,52.929554,94.342026,248.24222,13.65438,104.58631,40.345341,8.8215923,16.122873,0,147.27158,40.046944,233.2821,99.129997,0.32014427,6.3923173,3.6583562,10.223004,520.03662,712.67267,45.708275,0,0,0,389.83688,35.237839,59.275196,532.64899,4181,84,228,0.092902981,0,0.36068898,0,1,1,4,1,4,1,3,6.4535918,1,positive
972,O=C1N(N(C(=O)C1CCC(=O)C(C)(C)C)c1ccccc1)c1ccccc1,trimethazone,Source Mulliner,59.329033,0,0,2,3,3,0,12,0,51,0,3,27,19,74.392212,1.4586707,0,0,22,0,0,24,0,2,3,0,0,1.7476331,-2.6411815,-0.58131433,0.62992358,2.7009356,-2.6109903,-0.51870304,0.67727721,2.7156456,-2.4046862,-0.40743834,0.77827513,2.9484909,31.750969,5,0.1724138,12,53,3,29,7,6,0.20689656,38,0,19.604084,15.884238,13.765066,15.449383,12.803549,9.1173191,7.4105191,9.4048319,0,0,0.71073812,11,0,-0.83111084,-0.38458562,0.067291602,2.7673535,-1.067979,-0.28285968,0.12938476,2.8013263,-0.5269205,-0.21605732,0.17282128,3.0316896,21.702734,9.212018,4.9507437,15.488,6.4817958,3.4469447,3.7181501,5,0,1,0,3.6489999,-4.4163699,10.549773,0,1,17,1,3,6,0,3.5639999,-3.5639999,1.9558822,-1.9558822,0.13242494,0.15177231,68.416718,56.052963,8.458519,0,0,25.899061,0,57.720928,129.77246,0,0,0,40.700764,0,0.82791692,0.58961636,0.10516411,0.17208305,0.41038367,0.066918939,320.42157,228.19415,40.700764,66.599823,158.82726,25.899061,0.45454547,0.83333331,3.5639999,-3.5639999,0.15965207,0.15993266,0.80606151,0.42181078,0.10516411,0.19393848,0.57818919,0.088774368,311.96307,163.2498,40.700764,75.058342,223.77161,34.357582,6,1,3,0.15965207,0.15993266,1,3.993,6.0035834,16.205177,71.586647,0,4.4107962,0,0,176.43184,37.736813,105.49154,10.5042,71.586647,0,10.41438,0,5.513495,214.16866,16.205177,99.978043,57.689999,0.40063059,5.8579812,3.3239665,9.2484875,387.02142,512.76971,40.700764,0,0,0,293.53491,34.357582,40.700764,364.44498,1779,44,142,0.087113149,0,0.060562253,0,0.6,1,0,0,0,0,1,0.74767542,1,positive
973,Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C(NC(=O)C(Cc1[nH]cnc1)CC(=O)C1NC(=O)CC1)CCc1ccccc1NC=C)CO)C(=O)NC(CC=1c2c(CC=1)cccc2)C(=O)NC(CC(C)C)C(=O)NC(C(=O)CN1CCCC1C(=O)NCC(=O)N)CCCNC(N)=N,triptorelin pamoate,Source Chen,207.71738,0,0,3,5,17,0,23,0,187,17,34,97,55,300.94931,1.6093545,0,0,68,0,0,90,0,16,13,0,0,1.1067771,-2.6898575,-0.58224654,0.6086697,2.7453234,-2.8786583,-0.55023706,0.6660369,2.7022443,-2.4368737,-0.41195586,0.73752415,3.0006194,118.16663,39,0.37864077,23,193,14,103,8,47,0.45631069,156,0,70.131874,54.587528,41.153244,45.069244,46.474915,32.62019,21.545403,25.609257,9,9,0.75227386,33,0,-0.85051274,-0.40560937,0.075937644,3.3104141,-1.3710259,-0.38636875,0.14149493,3.2566395,-0.53333092,-0.23602901,0.19078268,3.5525091,84.26355,44.204082,28.342278,62.288925,32.567493,20.833477,20.913343,29,18,0,3,-0.192,-11.12158,36.136665,0,1,39,0,7,41,5,0,0,10.414554,-10.414554,0.023644997,0.037685968,270.65167,212.69624,28.614201,161.8838,137.19412,0,0,142.86514,182.34566,0,0,5.6825762,161.56982,30.20623,0.74908119,0.39189151,0.1480522,0.25091878,0.60810846,0.10286658,999.0567,522.66943,197.45863,334.65274,811.04004,137.19412,0.4848485,0.94117647,0,0,0,0,1,0,0,0,1,0,1333.7095,0,0,0,1333.7095,0,17,1,7,0,0,0.59793812,-0.18215001,278.66159,98.523964,311.12567,94.68457,24.320639,75.473625,0,315.43317,188.68405,106.753,35.878578,262.48438,70.680298,219.37584,52.598225,89.747452,544.73334,155.28793,98.752823,456.34,0.15194631,7.6865005,4.7768688,12.963019,1333.7095,1780.6906,149.23613,0,0,92.310738,749.82404,173.93491,297.78836,1339.567,61419,144,486,0.37900874,0,0.98527694,1,0.6000000238418579,1,3,1,3,1,4,7.9642859,1,positive
974,S=C(N1CCOCC1)c1cc(OC)c(OC)c(OC)c1,tritiozine,Source Mulliner,44.517067,0,0,1,2,5,0,6,0,39,0,5,20,13,64.117096,1.6440281,0,0,14,0,0,19,0,1,4,0,1,2.0099597,-2.668704,-0.29980144,0.14615054,2.5952375,-2.7837594,-0.18353607,0.38579687,2.5069382,-2.3948884,-0.01844875,0.56321657,2.8639295,31.554934,5,0.23809524,6,40,1,21,2,5,0.23809524,33,0,14.53517,12.788079,9.4831276,10.129392,9.7062387,6.7876029,2.9047005,3.6329932,0,0,0.77138233,10,0,-0.83850479,-0.37818033,-0.10274491,2.5076833,-0.96202958,-0.30154252,0.0052601811,2.5900934,-0.51167643,-0.13236254,0.086750507,2.7957571,16.371881,7.8520408,3.8144045,14.585463,6.9503579,3.3605087,5.0687094,5,0,1,0,0.66948003,-3.33954,8.0003996,0,1,12,1,2,6,0,2.9860001,-2.9890001,1.7819797,-1.7819797,0.076135427,0.21168487,118.43916,93.883377,56.760071,0,0,0,0,35.393959,0,0,0,0,0,10.015024,0.96815485,0.14438854,0.031845126,0.031845126,0.85561144,0,304.47656,45.408985,10.015024,10.015024,269.08261,0,0.5,1,2.9860001,-2.9890001,0.11855325,0.22080964,0.423338,0.20957427,0.13163956,0.576662,0.79042572,0.44502246,133.13625,65.90934,41.399536,181.35536,248.58226,139.95583,5,0,2,0.11855325,0.22080964,1,1.7201,32.999664,3.8376627,10.999887,78.731674,3.185575,106.1516,0,35.286369,0,60.922314,8.0191002,10.999887,36.123978,0,18.915859,0,35.286369,79.445023,151.34363,72.25,0.48464775,5.3923173,3.0626729,8.3664455,314.49161,385.50922,41.399536,0,0,0,250.89233,8.6756124,41.399536,297.375,798,32,98,0.23630981,0,0.047997322,0,0,0,0,0,0,0,0,0.28430712,1,positive
975,Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(OCC(C(O)=O)c2ccccc2)=O)c1C,tropesin,Source Mulliner,73.375031,0,0,3,4,5,0,21,0,60,2,7,36,26,94.258621,1.5709771,0,0,28,1,0,24,0,1,6,0,0,1.4045435,-2.4462743,-0.60078311,0.62061203,2.5299439,-2.5158465,-0.52180183,0.73609644,2.5014873,-2.2163341,-0.41504088,0.84293133,2.7616165,35.342968,9,0.23076923,22,63,3,39,3,10,0.25641027,38,0,25.819262,20.489328,16.419767,18.827698,17.294933,11.591708,8.4127903,11.384578,1,1,0.77773029,17,0,-0.80851036,-0.41558078,0.06923116,2.7438977,-0.897322,-0.3070288,0.14703195,2.8259966,-0.49565434,-0.21605732,0.19305076,3.0325747,28.994083,13.375207,6.9663987,21.778412,9.9589167,5.1552563,6.0247054,7,1,0,2,5.875,-6.9650302,13.80784,0,1,22,0,4,9,2,5.9359999,-5.9390001,2.785342,-2.785342,0.096689671,0.12490102,66.226349,111.32224,0,0,10.324173,42.366531,0,108.94908,90.856468,0,0,0,40.700764,12.775052,0.78043026,0.52382737,0.11059675,0.21956977,0.4761726,0.10897301,377.35413,253.28137,53.475815,106.16652,230.23929,52.690701,0.47058824,0.8888889,5.9359999,-5.9390001,0.11101752,0.10944603,0.66595775,0.51276565,0.12445252,0.33404225,0.48723432,0.20958973,322.00433,247.93279,60.175365,161.51633,235.58786,101.34097,9,0,4,0.11101752,0.10944603,1,5.2542901,10.999887,22.648804,58.724319,46.311485,36.17569,54.252274,7.9114027,216.43532,0,77.718086,13.58893,82.58654,12.898981,25.385227,25.468304,4.7171016,230.58662,41.675972,107.85853,94.830002,0.3281796,6.2854023,3.8096862,10.061987,483.52066,650.552,29.637598,0,0,0,359.63779,44.870285,56.771439,505.95398,4200,60,188,0.024423303,0,0.60947627,1,1,1,4,1,4,1,4,6.6338997,1,positive
976,O(CC=1NCCN=1)c1cc(ccc1C(C)C)C,tymazoline,Source Mulliner,40.977859,1,0,0,1,2,0,6,0,37,1,3,17,13,51.008244,1.3786012,0,0,14,0,0,20,0,2,1,0,0,1.8218055,-2.5407124,-0.39048824,0.35812804,2.5131857,-2.6325786,-0.30157572,0.42857826,2.6574938,-2.2801492,-0.13114011,0.53771603,2.7918382,25.760139,4,0.22222222,6,38,1,18,4,4,0.22222222,31,0,12.250712,10.786183,9.4307213,10.129392,8.1647034,6.1711502,4.5349631,5.439959,0,0,0.66990149,8,0,-0.85913193,-0.39142063,0.00066954346,2.4992356,-1.1669626,-0.30532077,0.074473441,2.6118634,-0.5185501,-0.14070842,0.13911569,2.7708178,13.432098,6.25,3.7288942,10.575954,4.841444,2.851126,3.011935,3,1,1,0,2.497,-3.5162699,6.9772692,0,1,11,1,2,4,0,2.615,-2.6159999,1.3550727,-1.3550727,0.11871234,0.27284035,55.846184,60.039318,26.141855,8.6190128,0,0,0,35.419662,62.005161,0,0,0,5.6825762,2.6406472,0.9675374,0.41244286,0.032462575,0.032462575,0.58755714,0,248.0712,105.74805,8.3232231,8.3232231,150.64638,0,0.5,1,2.615,-2.6159999,0.16787763,0.3130734,0.72905517,0.19308148,0.032462575,0.27094483,0.8069185,0.23848225,186.92567,49.505013,8.3232231,69.468742,206.8894,61.145519,4,0,2,0.16787763,0.3130734,1,2.49892,29.010639,2.3279202,0,57.805416,6.37115,16.78553,4.4107962,52.929554,0,105.22147,7.10677,0,27.785418,18.01075,16.025373,0,52.929554,60.133335,99.978043,33.619999,0.54234898,5.1699252,2.9451833,7.8732357,256.39441,346.80771,8.1863317,0,0,5.6825762,213.39246,11.190562,13.868908,232.327,543,21,84,0.11178833,0,0.2308882,0,0,0,0,0,0,0,0,0.34267652,0,negative
977,Oc1ccc(cc1)CCN,tyramine,Source Chen,23.316723,1,1,0,0,2,0,6,0,21,2,4,10,8,30.184917,1.4373771,0,0,8,0,0,11,0,1,1,0,0,2.1695135,-2.4820979,-0.70121324,0.75191653,2.4138975,-2.6659954,-0.61535299,0.81450588,2.4339392,-2.2074885,-0.55370283,0.9000023,2.6886487,11.365277,2,0.2,6,21,0,10,4,2,0.2,15,0,7.3973413,5.7481785,4.7236147,5.3973413,4.8256984,3.3067756,2.6749206,3.5412414,0,0,0.68276292,7,0,-0.83921677,-0.40923536,0.12042855,2.1580515,-1.3632247,-0.29938462,0.16521654,2.2694983,-0.50846058,-0.23624802,0.22935967,2.4353108,8.1000004,4,2.6508875,6.2298064,2.9756629,1.9185718,1.8537804,2,3,1,0,0.94199997,-0.74931997,4.1357322,0,1,6,1,1,2,0,0,0,0.92930967,-0.92930967,0.23384376,0.38720393,17.061544,25.520063,17.238026,0,10.324173,0,0,48.611984,24.509808,0,0,0,0,14.418659,0.84308624,0.55516291,0.091440067,0.15691377,0.44483709,0.065473706,132.94142,87.540451,14.418659,24.742832,70.143806,10.324173,0.42857143,0.75,0,0,0,0,1,0,0,0,1,0,157.68427,0,0,0,157.68427,0,4,0,1,0,0,1,0.89336997,58.282413,0,0,18.439579,3.185575,18.868406,0,70.572739,0,5.2434282,4.0865202,0,25.385227,0,8.4290028,32.897186,89.441139,18.439579,0,46.25,0.72192812,4.321928,2.4925668,6.2827125,157.68427,200.92188,0,0,0,0,110.00904,0,31.30941,137.18199,127,10,44,0.1109956,0,0.0058957832,0,0,0,0,0,0,0,0,0.11689138,0,negative
978,S(=O)(=O)(NCCC1N(CCC1)C)c1cc(C=2NC(=O)c3n(nc(c3N=2)CCC)C)c(OCCC)cc1,udenafil,Source Mulliner,80.712547,0,0,3,5,7,0,11,0,72,2,9,36,23,118.51112,1.6459877,0,0,25,0,0,36,0,6,4,0,1,1.4213644,-2.6697397,-0.46591985,0.46973506,2.7382958,-2.7520566,-0.4017244,0.48876521,2.7522533,-2.393544,-0.26176825,0.66520447,3.0104692,55.30545,11,0.2820513,11,75,2,39,6,11,0.2820513,62,0,25.871668,22.319954,16.673363,17.681435,17.24555,14.1608,7.8222976,8.9386187,1,1,0.7571342,16,0,-0.86481285,-0.40952936,-0.047641322,2.8477404,-1.1688803,-0.36353323,0.021365425,2.8728223,-0.52805269,-0.18023722,0.13122398,3.1116142,28.994083,12.901786,6.7818666,24.828476,10.99701,5.7618432,7.5844169,10,2,1,1,2.704,-4.5420799,13.951859,0,1,21,0,4,11,3,6.4239998,-6.4250002,2.9069791,-2.9069791,0.097313307,0.11833183,181.06036,65.899734,17.890114,15.318564,0,17.134132,0,105.38481,46.196667,0,11.950561,37.6991,13.566921,2.6406472,0.86198747,0.42242301,0.10472568,0.13801254,0.57757699,0.033286858,443.70084,217.43871,53.906666,71.040802,297.30292,17.134132,0.5,1,6.4239998,-6.4250002,0.22524907,0.14225681,0.58231515,0.22051081,0.14095767,0.41768488,0.77948916,0.2767272,299.74182,113.5061,72.556778,214.99979,401.23553,142.44301,8,0,4,0.22524907,0.14225681,1,3.1048701,45.415634,77.322281,10.622711,57.805416,32.561287,70.10186,0,52.929554,94.342026,107.54939,13.88327,72.033905,49.349308,35.96648,17.924467,2.7567475,166.13998,65.39212,139.08714,117.92,0.3281796,6.2854023,3.796032,10.063966,514.74164,682.39819,63.190815,0,0,13.757783,373.19962,34.245701,76.948601,516.66699,4172,59,190,0.46906933,0,0.91334707,1,0.6,1,4,1,4,1,4,6.9824166,0,negative
979,Clc1ccc(OC(Oc2ccc(Cl)cc2)C(=O)NC(=O)N)cc1,urefibrate,Source Mulliner,44.169518,0,0,2,3,4,0,12,0,35,2,6,23,14,65.902,1.8829142,0,0,15,2,0,12,0,2,4,0,0,1.885751,-2.3455868,-0.63994783,0.64348096,2.4235575,-2.679456,-0.53807992,0.80591482,2.3932722,-2.0936394,-0.4333199,0.85431087,2.6492405,19.706484,5,0.20833333,12,36,2,24,2,7,0.29166666,22,0,16.819626,13.174283,8.1961527,9.6983061,10.935561,7.1418791,3.9314096,5.5993195,0,0,0.87984329,12,0,-0.80078536,-0.43620706,0.083248451,2.3415532,-1.3709153,-0.34788334,0.2535871,2.4260118,-0.47904834,-0.21573162,0.27047727,2.6149681,19.326389,9.4746094,6.7901235,15.487848,7.5112228,5.3390794,5.0579424,6,3,1,0,3.2079999,-5.1363802,8.7504787,0,1,12,1,2,5,0,4.7080002,-4.71,2.2045684,-2.2045684,0.14521298,0.15952934,9.0394926,51.040127,4.2653861,25.857038,11.154908,12.949531,17.440542,98.03923,59.163895,0,0,13.566921,13.703812,11.658631,0.75456125,0.59818465,0.1187307,0.24543877,0.40181535,0.12670808,247.40517,196.13249,38.929363,80.47435,131.74702,41.544983,0.5,1,4.7080002,-4.71,0.14655904,0.16985138,0.67569983,0.59818465,0.1187307,0.32430017,0.40181535,0.20556948,221.54813,196.13249,38.929363,106.33138,131.74702,67.402023,6,0,2,0.14655904,0.16985138,1,2.9721999,72.907715,10.088739,32.388718,0,0,0,7.0012131,141.14548,0,112.64636,8.5674105,47.724434,21.999775,18.01075,26.014572,32.897186,141.14548,10.088739,78.297287,90.650002,0.43892586,5.5849624,3.3145378,8.7694712,327.87952,403.68213,32.141354,0,0,23.425066,211.58838,45.098572,55.566422,355.177,1268,30,112,0.051521912,0,0.017718695,0,0,0,1,0,0,0,0,1.0692406,1,positive
980,O(CC)C(=O)N,urethane,Source Mulliner,12.651551,1,1,0,0,1,0,0,0,13,1,2,6,2,21.699345,1.6691804,0,0,3,0,0,7,0,1,2,0,0,2.6925194,-2.3711865,-0.21123835,0.1608631,2.359298,-2.513401,0.123,0.24596429,2.3586407,-2.1465473,0.068793289,0.1057,2.5800056,9.8664494,1,0.2,0,12,1,5,3,2,0.40000001,11,0,4.9915638,3.6009536,2.2071068,2.284457,2.7700555,1.6927054,0.70710677,0.70710677,0,0,0.78362167,4,0,-0.79296994,-0.3720077,0.00086309522,1.7601531,-1.3702825,-0.093207687,0.054200001,1.7427915,-0.51344275,-0.11701855,-0.054299999,1.9665036,6,3.2,5.3333335,4.5392232,2.257915,3.5028975,1.7081968,3,2,1,0,-0.186,-0.27313,2.1956129,0,1,0,1,0,1,0,1.8,-1.8,0.92409283,-0.92409283,0.3875007,0.37420145,12.796158,23.482065,0,17.238026,0,0,19.199511,18.747677,0,0,0,13.566921,2.503756,6.6511192,0.63286579,0.36317721,0.19899067,0.36713421,0.63682282,0.16814356,72.263924,41.469475,22.721796,41.921307,72.715759,19.199511,0.5,1,1.8,-1.8,0.43333334,0.44444445,0.35096139,0.19899067,0.19899067,0.64903861,0.80100936,0.45004794,40.074608,22.721796,22.721796,74.110626,91.46344,51.388828,2,0,0,0.43333334,0.44444445,1,0.1016,32.897186,7.3166366,10.999887,20.926258,0,0,0,0,0,57.188232,2.12094,34.862103,0,0,0,32.897186,0,28.242895,33.326015,52.32,0.85240519,3.321928,1.9086127,4.7417293,114.18523,113.69517,13.566921,0,0,17.742489,51.466923,21.703266,31.30941,89.094002,32,3,20,0.098050937,0,0.0011560025,0,0,0,0,0,0,0,0,0.099206939,1,positive
981,S(=O)(=O)(N[C@@H](Cc1cc(ccc1)C(N)=N)C(=O)N1CCN(CC1)C(OCC)=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C,urokinase,Source Mulliner,100.06927,0,0,3,5,5,0,12,0,90,3,8,43,29,139.98183,1.5553535,0,0,32,0,0,47,0,5,5,0,1,1.8599734,-2.7269933,-0.38970265,0.47555226,2.6781373,-2.8881397,-0.38337004,0.49042138,2.7091298,-2.4488211,-0.2307815,0.6217944,2.9556143,65.648727,13,0.2888889,12,92,3,45,5,14,0.31111112,77,0,32.05975,27.253906,21.516144,22.990835,20.15481,16.479046,10.813778,12.587025,1,0,0.72658873,17,0,-0.84558094,-0.37276867,0.0043433355,3.1098938,-1.3703675,-0.31271026,0.044627897,3.1380539,-0.52237982,-0.13773055,0.13323693,3.3666005,37.457779,16.710533,9.994051,31.275568,13.889868,8.2804937,10.10264,10,4,1,1,4.9699998,-8.0773201,17.047173,0,1,19,0,3,12,4,8.2889996,-8.2889996,3.6271183,-3.6271183,0.10017975,0.10574841,180.24887,99.379524,11.190562,25.857038,12.949531,4.1846013,19.199511,68.630783,149.25078,0,2.5295215,45.583443,28.267481,6.6511192,0.82133108,0.46016616,0.12310635,0.17866895,0.53983384,0.055562593,537.0871,300.91312,80.502045,116.83569,353.00964,36.333645,0.47058824,0.8888889,8.2889996,-8.2889996,0.17456871,0.11026662,0.63020194,0.25932688,0.12697458,0.36979809,0.74067312,0.24282351,412.10336,169.57974,83.031563,241.81938,484.34302,158.78781,9,0,3,0.17456871,0.11026662,1,4.5311399,49.302185,69.323654,45.484814,94.68457,15.927875,20.41914,13.232388,137.53107,0,257.14432,16.91556,106.89601,6.2486277,49.627697,33.142231,32.897186,124.72751,109.58791,239.92285,145.89,0.28074139,6.4918532,3.821131,10.60863,653.92279,844.80255,59.150364,0,0,25.817696,448.32758,55.948971,102.71055,613.82397,6360,73,220,0.053924736,0,0.76879585,1,1,1,4,1,4,1,4,6.8227205,1,positive
982,S(=O)(=O)(N)c1ccc(cc1)-c1c(noc1C)-c1ccccc1,valdecoxib,Source Mulliner_Chen,45.001102,0,0,1,2,3,0,17,0,36,1,4,22,15,62.059444,1.7238734,0,0,16,0,0,14,0,2,3,0,1,1.6262522,-2.3248777,-0.63312429,0.69089603,2.3700113,-2.5719004,-0.53807992,0.80591482,2.4725296,-1.9838425,-0.49986199,0.85906303,2.7246134,23.036898,3,0.125,17,38,0,24,3,3,0.125,21,0,15.742276,12.670206,9.1961527,10.828063,10.465345,8.1618347,5.2320509,7.3601732,0,0,0.79774082,11,0,-0.80107081,-0.39122307,0.068275489,2.485878,-1.3482711,-0.30995259,0.16445385,2.6154439,-0.48382166,-0.20816517,0.21060649,2.7791119,16.84375,6.8571429,3.7530863,13.288906,5.3445201,2.8994508,3.2283101,5,2,1,0,2.717,-5.3927898,8.5849533,0,1,17,1,3,3,0,0,0,1.4932313,-1.4932313,0.18876222,0.24022478,66.858139,40.597015,15.158071,0,0,4.1846013,0,45.466026,72.159782,0,9.0437498,32.016521,0,5.9023595,0.8555063,0.56484628,0.1301327,0.14449371,0.43515375,0.014361011,249.28278,164.58844,37.918884,42.103485,126.79783,4.1846013,0.45454547,0.83333331,0,0,0,0,1,0,0,0,1,0,291.38626,0,0,0,291.38626,0,6,0,3,0,0,1,2.9644201,31.291433,67.768288,6.6407428,0,5.4488211,11.284855,0,171.10213,0,33.326015,8.3485203,57.905807,19.596598,1.5507339,5.4488211,43.604908,158.78867,0,39.966759,86.190002,0.46637034,5.5849624,3.2458782,8.621172,291.38626,394.06909,42.901787,0,0,20.13512,189.19467,24.466488,63.036903,314.36499,1057,34,118,0.046438318,0,0.27196315,0,0.300000011920929,0,0,0,0,0,0,0.61840147,1,positive
983,OCC1CC(NCC(=O)N2CCC[C@H]2C#N)C2C(C1)CC2,vildagliptin,Source Mulliner,49.733826,0,0,1,2,4,0,0,0,46,2,6,21,14,67.232559,1.4615773,0,0,16,0,0,25,0,3,2,0,0,1.4932992,-2.9519112,-0.55047262,0.59274858,2.9005306,-2.93784,-0.50406951,0.56843603,2.9656484,-2.6969836,-0.43223214,0.70555043,3.1551402,31.588175,5,0.2173913,0,48,1,23,4,6,0.26086956,46,1,14.819627,12.500602,10.250712,10.53517,10.223877,8.2591019,6.0748816,6.2491498,5,4,0.71426183,11,0,-0.85614473,-0.39484245,0.062860936,2.883106,-1.1542804,-0.35608122,0.08984898,2.8937452,-0.58776671,-0.23626637,0.15892214,3.107218,15.879017,7.0507812,3.3471074,13.754622,6.0610719,2.8604765,3.969893,5,2,1,0,0.71600002,-1.79847,8.0789995,0,1,14,1,3,7,0,3.3670001,-3.3670001,1.7915782,-1.7915782,0.13305092,0.22032724,108.06653,54.81876,11.764974,0,23.273705,0,0,52.207878,0,0,17.742489,0,13.566921,7.9044313,0.84535778,0.3159602,0.074206576,0.15464221,0.68403977,0.080435634,244.60063,91.421722,21.471352,44.745056,197.92397,23.273705,0.45454547,0.83333331,3.3670001,-3.3670001,0.16899318,0.26730028,0.51948851,0.13552593,0.13552593,0.48051149,0.86447406,0.34498557,150.31175,39.21384,39.21384,139.03394,250.13185,99.820084,6,0,3,0.16899318,0.26730028,0.47619048,0.88768399,43.395977,8.3830976,31.826153,105.46651,13.232388,0,0,0,113.21043,0,7.8162498,23.862217,59.568897,31.243139,24.565683,0,113.21043,63.064198,0,76.360001,0.48250595,5.523562,3.2583001,8.4797106,289.34567,407.96664,31.30941,0,0,0,177.53317,33.249039,50.558907,291.39499,989,30,110,0.31396934,0,0.11570116,0,0,0,0,0,0,0,0,0.42967051,1,positive
984,O(C(=O)CCCCCCCCCCCCCCC)C\C=C(\C=C\C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C,vitamin a palmitate;retinyl palmitate,Source Mulliner,104.97158,0,0,2,3,1,0,0,0,98,0,1,38,35,105.71083,1.0786819,0,0,36,0,0,60,0,0,2,0,0,1.9133973,-2.7535243,-0.15532944,0.05288589,2.6964064,-2.6118655,-0.021865098,0.13433051,2.8454859,-2.488169,0.066801555,0.20673482,2.9671443,68.466423,20,0.52631581,0,98,6,38,16,21,0.55263156,92,0,28.064421,26.00852,25.192024,26.357313,18.258057,15.816315,15.11939,16.772457,0,0,0.60905653,29,0,-0.80439603,-0.33105344,-0.10711411,2.8231051,-0.84509176,-0.21883735,-0.037,2.9632542,-0.53493869,-0.10750244,-0.01607208,3.0676072,36.026318,22.661625,18.892128,31.589352,19.797232,16.461567,16.457415,2,0,0,2,11.24,-14.91675,16.658976,0,1,10,0,1,21,3,2.7279999,-2.7279999,2.2576275,-2.2576275,0.11624891,0.13778153,230.50139,49.074383,0,0,0,14.708499,0,93.256828,240.81383,0,0,0,13.566921,2.503756,0.95223778,0.54333866,0.024937987,0.047762185,0.45666134,0.0228242,613.64642,350.14133,16.070677,30.779177,294.28427,14.708499,0.48275861,0.93333334,2.7279999,-2.7279999,0.24156891,0.20894428,0.90659291,0.15274729,0.047381919,0.09340708,0.84725273,0.046025161,584.23169,98.434258,30.534121,60.193913,545.99133,29.659792,15,0,1,0.24156891,0.20894428,1,11.5425,0,7.7454643,34.862103,20.926258,0,12.7423,0,105.85911,320.76288,199.95609,16.7397,34.862103,0,0,12.7423,0,426.62201,28.671722,199.95609,26.299999,0.29747224,6.2479277,4.6470928,10.122498,644.4256,861.7821,13.566921,0,0,0,570.93872,17.212255,13.566921,524.87396,7582,46,168,0.24946582,0,0.56641716,1,0.5,1,0,0,0,0,2,1.315883,1,positive
985,O[C@@H]1C\C(=C\C=C\2/[C@@H]3CC[C@H]([C@@H](CCCC(C)C)C)[C@]3(CCC/2)C)\C(CC1)=C,vitamin d;cholecalciferol,Source Mulliner,77.660889,0,0,2,3,1,0,0,0,72,1,2,28,27,75.63765,1.0505229,0,0,27,0,0,44,0,0,1,0,0,1.5515622,-2.8437121,-0.4597829,0.50046754,2.8976059,-2.7393546,-0.36935762,0.51901996,3.0058169,-2.5849168,-0.30199337,0.65682405,3.1594424,48.101109,6,0.2,0,74,3,30,8,6,0.2,71,0,20.31119,18.973948,18.526733,19.31119,13.308386,12.067549,11.80935,12.731036,5,0,0.61779654,15,0,-0.80800432,-0.34107605,-0.03447032,3.2162595,-0.87517804,-0.24090567,0.012385914,3.3365967,-0.54183656,-0.16597399,0.12951119,3.4500532,22.68,9.8712816,5.3890305,20.792706,9.0195723,4.9123383,6.6979036,1,1,1,1,7.1960001,-10.14528,11.960979,0,1,19,1,3,9,1,1.832,-1.832,1.5927393,-1.5927393,0.13171607,0.245774,162.08467,26.231859,0,0,10.324173,0,0,71.819046,152.3228,0,0,0,0,7.7675405,0.95797998,0.53863508,0.018040968,0.042019997,0.4613649,0.023979029,412.45837,231.90939,7.7675405,18.091713,198.6407,10.324173,0.46666667,0.875,1.832,-1.832,0.21834061,0.37117904,0.88966101,0.14215358,0.074967697,0.11033896,0.85784644,0.035371266,383.04364,61.204235,32.277348,47.506451,369.34586,15.229101,8,0,3,0.21834061,0.37117904,0,7.619,25.385227,0,6.4686494,0,17.643185,9.5567245,0,35.286369,207.55246,165.40485,12.11888,0,25.385227,17.643185,16.025373,0,242.83882,0,165.40485,20.23,0.38983503,5.9068904,3.6619809,9.3036423,430.55008,622.61273,0,0,0,0,376.47098,0,13.566921,384.64798,2214,45,146,0.5512864,1,0.30160192,0,0.7,1,0,0,1,0,2,2.5528884,0,negative
986,O(C)c1cc2c3c([nH]c2cc1C1CC2\C(\CN(C(Cc4c1[nH]c1c4cccc1)C2C(OC)=O)C)=C/C)C1(C2N(CC(C1)CC2CC)CC3)C(OC)=O,voacamine,Source Mulliner,118.76324,0,0,3,4,5,0,18,0,104,2,7,52,41,147.48384,1.4181138,0,0,43,0,0,52,0,4,5,0,0,1.0749854,-2.9264667,-0.51164091,0.54303205,2.916326,-2.9647927,-0.43024164,0.62568027,2.9079828,-2.6721022,-0.3728098,0.68971556,3.1666274,69.790764,5,0.083333336,20,112,3,60,4,7,0.11666667,89,0,36.050949,31.382534,27.446865,29.360714,25.25145,19.336418,14.178759,16.648928,8,8,0.71282977,16,0,-0.85998678,-0.3994247,0.030897526,3.5083542,-0.95635945,-0.30609536,0.10338622,3.564708,-0.53138232,-0.19559996,0.14016725,3.7675905,37.57,14.741589,5.8263969,30.818085,12.043153,4.7465262,7.1374407,9,2,0,2,6.8280001,-7.1585002,20.108599,0,1,45,0,9,5,4,6.9180002,-6.921,3.6250873,-3.6250873,0.075995661,0.098535962,297.10028,76.704697,0,17.238026,0,29.416998,0,128.88327,78.677147,0,0,0,27.133842,7.7850504,0.90295357,0.36576396,0.052672833,0.097046427,0.63423604,0.044373594,598.60339,242.47931,34.918892,64.335892,420.45999,29.416998,0.5,1,6.9180002,-6.921,0.095258743,0.11703511,0.61796921,0.23540889,0.094288655,0.38203081,0.7645911,0.28774217,409.67606,156.0618,62.507656,253.26324,506.8775,190.75558,8,0,9,0.095258743,0.11703511,0.32692307,6.4888401,10.999887,21.739555,111.2592,55.318733,32.713406,179.97118,4.4107962,132.93649,75.473625,71.895454,20.174841,69.724205,17.248516,51.214245,35.873955,9.4342031,236.71272,70.809662,205.70082,99.889999,0.26202014,6.9068904,3.801105,11.159446,662.93927,988.89252,29.637598,0,0,11.365152,539.05035,34.424511,41.00275,704.91199,9273,118,306,0.25104976,0,0.94527334,1,0.5,1,4,1,4,1,4,6.6963229,0,negative
987,Clc1nc(SCC(O)=O)nc(Nc2cccc(C)c2C)c1,wy-14643,Source Mulliner,43.959103,0,0,3,4,4,0,12,0,35,3,7,21,12,66.164078,1.8904023,0,0,14,1,0,14,0,3,2,0,1,1.8450378,-2.3807998,-0.51345336,0.51225531,2.3277943,-2.3063626,-0.45561382,0.60898149,2.487128,-2.0717158,-0.31223124,0.69308066,2.6510489,22.262897,5,0.22727273,12,36,1,22,3,5,0.22727273,23,0,15.405413,13.125035,8.5165081,9.5769854,9.9523973,7.5424232,3.6749206,4.8626084,0,0,0.83511376,11,0,-0.78331184,-0.44607306,0.079675488,2.3735421,-0.91362965,-0.31426835,0.14746459,2.5268631,-0.47901618,-0.21188509,0.25935087,2.6850839,17.355371,8.0222225,5.2897959,14.56324,6.6688356,4.3658409,4.6247549,5,2,1,0,3.4070001,-5.51824,8.5560265,0,1,12,1,2,5,0,4.4569998,-4.4569998,1.7098796,-1.7098796,0.1578764,0.19337179,53.077541,27.738918,28.820333,13.166624,10.324173,14.708499,0,54.167339,73.852371,0,0,11.502043,13.566921,7.7675405,0.81253445,0.52108914,0.10637293,0.18746556,0.47891083,0.081092633,250.82314,160.85622,32.836506,57.869175,147.83609,25.032671,0.45454547,0.83333331,4.4569998,-4.4569998,0.16199237,0.14583801,0.57791585,0.43932343,0.1703869,0.42208415,0.56067657,0.25169724,178.39818,135.61577,52.597122,130.29413,173.07654,77.697006,6,0,2,0.16199237,0.14583801,1,3.66714,0,59.327274,23.862217,42.61879,6.37115,0.69307917,3.0717793,70.572739,0,143.10489,8.4601498,23.862217,33.57106,26.078306,9.4429293,23.095419,70.572739,24.979029,138.02022,75.110001,0.46827638,5.4594316,3.2898989,8.4822674,308.69232,387.73639,11.365152,0,0,5.6825762,200.29463,48.076443,44.181568,323.80399,996,29,104,0.073014915,0,0.0864131,0,0.1,0,0,0,0,0,0,0.25942802,0,negative
988,OC1CC(C)(C)C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C2C(CC(O)C=C2C)(C)C)/C)/C)\C)\C)=C(C1)C,xanthophyll,Source Mulliner,109.34441,0,0,2,3,2,0,0,0,98,2,4,42,40,108.15257,1.1035976,0,0,40,0,0,56,0,0,2,0,0,1.4804286,-2.7771559,-0.44096994,0.5433358,2.7391045,-2.7066085,-0.39240497,0.4742811,2.8229308,-2.5202034,-0.34066164,0.63532692,2.9982798,61.219593,10,0.23255815,0,99,11,43,4,10,0.23255815,88,0,31.501425,27.908052,27.013626,29.501425,19.601898,15.432571,14.916173,18.447199,3,3,0.62146389,27,0,-0.79855561,-0.32656142,0.042526994,2.8609657,-0.87533617,-0.23841159,-0.0081461053,2.9825273,-0.53105515,-0.18423416,0.14495084,3.1198487,38.183884,18.222221,13.900646,30.792524,14.613761,11.105097,10.714156,2,2,0,2,8.7659998,-15.18121,17.928328,0,1,21,0,2,12,3,5.1279998,-5.1279998,2.610857,-2.610857,0.080512546,0.14993005,157.81927,82.321419,0,0,20.648346,0,0,140.79854,272.06552,0,0,0,0,15.535081,0.9474985,0.62159967,0.02254113,0.052501518,0.37840036,0.029960388,653.00476,428.39914,15.535081,36.183426,260.78906,20.648346,0.48148149,0.9285714,5.1279998,-5.1279998,0.081513263,0.1326053,0.89129215,0.31169778,0.064513534,0.10870786,0.68830222,0.044194318,614.26801,214.81842,44.461967,74.920174,474.36975,30.458202,14,0,2,0.081513263,0.1326053,0,10.4033,50.770454,0,12.937299,0,4.4107962,22.299025,0,264.64777,56.605217,333.26016,18.41016,0,50.770454,4.4107962,35.236324,0,321.25299,0,333.26016,40.459999,0.28107527,6.4262648,4.5592303,10.421968,689.18817,915.39673,0,0,0,0,613.22278,0,27.133842,568.88599,9111,61,206,0.56632179,1,0.28438413,0,0.9,1,2,1,2,1,4,4.7507057,0,negative
989,O(C(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(cc1)C(NO)=N)C1CCCCC1)CC,ximelagatran,Source Mulliner,75.087753,0,0,3,5,6,0,6,0,69,5,11,34,20,108.7049,1.5754334,0,0,24,0,0,35,0,5,5,0,0,1.4822462,-2.8232954,-0.6430226,0.67533278,2.79457,-2.9140286,-0.55847633,0.67978942,2.8732097,-2.5701139,-0.50207329,0.81047571,3.0466232,45.692245,11,0.30555555,6,71,4,36,5,14,0.3888889,61,0,24.501425,19.63994,15.112519,16.095648,16.439091,11.993603,8.1210089,9.2146749,2,0,0.74345201,19,0,-0.87829238,-0.42733118,0.089381501,2.9138756,-1.1677572,-0.35728908,0.13042817,2.9048758,-0.57259166,-0.23941411,0.19601175,3.1454105,28.569445,14.666667,8.2580643,22.632254,11.531828,6.458806,7.6762137,10,5,1,0,2.02,-4.8811598,12.806635,1,1,17,0,3,13,3,6.724,-6.724,3.4782815,-3.4782815,0.079392046,0.10070305,105.37014,82.474213,11.764974,37.0476,36.223236,14.708499,0,47.060158,75.123558,0,0,0,69.540176,2.6406472,0.74455494,0.40328509,0.14976729,0.25544506,0.59671491,0.10567776,358.84064,194.36453,72.180824,123.11256,287.58865,50.931732,0.47368422,0.89999998,6.724,-6.724,0.098007135,0.13384891,0.52360654,0.25606009,0.14976729,0.47639349,0.74393988,0.32662618,252.35384,123.40898,72.180824,229.59937,358.54422,157.41853,10,0,3,0.098007135,0.13384891,1,1.57587,56.646584,23.715265,116.15458,57.805416,10.781946,0,0,102.24471,113.21043,51.765594,12.62036,82.58654,3.1243138,118.33345,14.335087,0,202.22275,78.39637,33.326015,143.85001,0.33644459,6.1699252,3.9699445,9.870409,481.95319,636.99335,40.700764,0,0,16.567839,290.4751,54.30188,97.659187,473.57401,4012,50,168,0.0377311,0,0.60148233,1,0.4,0,0,0,0,0,1,1.0392134,1,positive
990,O1[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](NC(N)=N)C=C1C(O)=O,zanamivir,Source Mulliner,44.46986,0,0,3,5,8,0,0,0,43,9,17,23,9,76.219788,1.7725532,0,0,12,0,0,20,0,4,7,0,0,3.0550597,-2.7108989,-0.59509242,0.67563444,2.7537801,-2.9380741,-0.63709772,0.54227942,2.555275,-2.4805715,-0.44552219,0.76663977,2.9700723,26.35614,6,0.26086956,0,43,4,23,6,8,0.34782609,39,0,17.731686,12.262158,7.1712084,7.6103659,10.66681,6.6339226,3.11359,3.4687619,5,0,0.85331416,9,0,-0.84138614,-0.48395219,0.14681068,2.7473984,-1.3710608,-0.48704737,0.054200001,2.607806,-0.52577853,-0.2550067,0.21877231,2.9684248,21.043478,9.4746094,6.094183,16.665178,7.4182444,4.73037,5.3750591,11,9,0,2,-2.7839999,-0.2203,7.571517,0,1,7,0,1,8,3,7.724,-7.724,3.713222,-3.713222,0.084593043,0.10566998,31.543835,55.366302,23.173306,58.776638,54.246223,0,14.708499,12.254904,0,0,0,0,39.330647,40.498817,0.54900104,0.27912882,0.2419814,0.45099896,0.72087115,0.20901756,181.11499,92.084366,79.829468,148.78418,237.8148,68.95472,0.44444445,0.80000001,7.724,-7.724,0.091403417,0.11004661,0.22469121,0.27912882,0.27912882,0.77530879,0.72087115,0.49617997,74.125443,92.084366,92.084366,255.77373,237.8148,163.68936,5,0,1,0.091403417,0.11004661,1,-3.57583,145.07437,14.90334,86.094208,46.311485,0,5.2434282,0,49.315151,0,33.326015,7.6133699,58.724319,76.155678,93.078697,32.613312,32.897186,17.643185,35.829597,33.326015,198.22,0.42622864,5.523562,2.9782541,8.8145313,329.89917,389.43805,16.070677,0,0,29.107641,114.5086,43.339603,130.75542,332.31299,1114,35,110,0.24050647,0,0.068806641,0,0,0,0,0,0,0,0,0.30931312,1,positive
991,Brc1cc(F)c(cc1)CN1C(=O)c2c(N(CC(O)=O)C1=O)cc(Cl)cc2,zenarestat,Source Mulliner,48.449722,0,0,3,4,4,0,12,0,37,2,6,26,17,75.20916,2.03268,0,1,17,1,1,11,0,2,4,0,0,1.7680141,-2.4916615,-0.57809836,0.59942853,2.5156012,-2.6360946,-0.50777578,0.84883642,2.4918597,-2.1905317,-0.36886474,0.85697818,2.8102417,21.772278,4,0.14285715,12,39,3,28,2,4,0.14285715,24,0,19.007708,15.42052,9.378315,10.853006,12.273765,8.533946,4.4331746,6.0824828,0,0,0.9857071,12,0,-0.78821391,-0.44109693,0.057018764,2.5694733,-1.0038656,-0.33231768,0.26524934,2.6219313,-0.4770335,-0.21586154,0.338404,2.8573344,20.727041,8.56633,4.54321,16.990753,6.9629679,3.6705544,4.5502338,6,1,1,0,3.812,-5.6093202,9.7218227,0,1,17,1,3,4,0,4.7789998,-4.7789998,2.2043629,-2.2043629,0.15113108,0.14966823,8.9804935,64.754272,22.213171,0,10.324173,27.65803,17.440542,61.274521,85.4617,0,0,25.475557,27.133842,7.7675405,0.67697376,0.57774752,0.16842304,0.32302624,0.42225248,0.15460318,242.68416,207.11316,60.376938,115.79968,151.37068,55.422745,0.5,1,4.7789998,-4.7789998,0.14438167,0.13601172,0.63659257,0.58390832,0.13520359,0.36340743,0.41609168,0.22820385,228.20815,209.3217,48.468304,130.2757,149.16214,81.807396,6,0,3,0.14438167,0.13601172,1,4.1750002,3.1243138,20.958517,32.983234,43.824806,30.233366,3.0551045,3.5006065,105.85911,0,145.1214,9.6008301,71.586647,18.084427,40.685661,9.8717566,2.7567475,124.29868,36.273781,85.102737,77.919998,0.41210872,5.8073549,3.2840712,9.1374836,358.48386,448.04382,27.133842,0,0,0,247.47484,45.098572,54.267685,441.63998,1572,45,138,0.11886472,0,0.28475952,0,0.6,1,2,1,0,0,2,2.0036242,1,positive
992,O(C)c1cc2c(n(C(=O)c3ccc(N=[N+]=[N-])cc3)c(C)c2CC(O)=O)cc1,zidometacin,Source Mulliner,51.716686,0,0,3,5,6,0,15,0,43,2,8,27,17,72.618759,1.6888084,0,0,19,0,0,16,0,4,4,0,0,1.703879,-2.3002062,-0.58281159,0.47446266,2.4086144,-2.3327079,-0.52436608,0.62636584,2.4779356,-2.0439656,-0.34858575,0.71894181,2.7027049,23.963312,6,0.20689656,16,45,4,29,2,6,0.20689656,25,0,19.551678,14.709372,11.248559,12.853006,12.955928,8.0551624,5.5165076,7.4931664,0,0,0.78428298,14,0,-0.80851489,-0.45406356,0.07708621,2.6235278,-0.89828831,-0.32113171,0.14322633,2.7302639,-0.48363981,-0.21605732,0.19305076,2.9269075,21.702734,9.6668653,4.7755103,14.730381,6.4545937,3.1498756,3.5214305,8,1,1,0,2.839,-4.31428,9.9199162,1,1,17,1,3,6,0,4.7329998,-4.7350001,1.8773619,-1.8773619,0.14063357,0.18530901,77.30027,66.513245,0,0,10.324173,27.65803,0,103.71169,33.930847,0,0,0,27.133842,10.271297,0.78873831,0.49054483,0.10482228,0.21126169,0.5094552,0.10643942,281.45605,175.04767,37.40514,75.387344,181.79572,37.982204,0.5,1,4.7329998,-4.7350001,0.14536235,0.13727561,0.55205178,0.47555622,0.21019496,0.44794822,0.52444375,0.23775324,196.99603,169.6991,75.006683,159.84735,187.14429,84.840675,7,0,3,0.14536235,0.13727561,1,4.2156901,10.999887,14.90334,23.862217,25.385227,32.990112,70.915283,0,175.08411,0,41.326191,9.9543304,47.724434,29.561989,72.249931,14.371325,7.4738488,142.3707,13.004248,68.709885,93.25,0.40063059,5.8579812,3.4697952,9.2243176,356.84338,464.57846,46.972672,0,0,0,226.71762,40.817532,74.106514,364.36099,1840,45,140,0.057630431,0,0.17311424,0,0.4,0,0,0,0,0,0,0.6307447,1,positive
993,Brc1ccc(cc1)\C(=C/CN(C)C)\c1cccnc1,zimeldine,Source Mulliner,44.74548,0,0,2,3,2,0,12,0,36,0,2,19,17,50.630432,1.4064009,0,1,16,0,0,17,0,2,0,0,0,1.9280151,-2.5558219,-0.59536642,0.64232081,2.4267032,-2.6289365,-0.47396144,0.77709508,2.4172988,-2.2606997,-0.40732682,0.8310858,2.7173979,23.174519,4,0.2,12,37,1,20,5,4,0.2,24,0,13.664926,12.761647,9.9032593,11.380469,9.1647034,6.9713407,4.2623076,6.0244045,0,0,0.7972548,9,0,-0.85942435,-0.36379132,0.043989025,2.4413891,-0.95302314,-0.25921825,0.15644686,2.5507729,-0.51132262,-0.18024191,0.18500517,2.7420778,15.39,7.6952662,4.7950053,12.824318,6.3429689,3.9189098,4.2812767,2,0,1,0,3.8699999,-3.3718901,8.3901482,0,1,13,1,2,4,0,2.7850001,-2.786,1.028868,-1.028868,0.081209965,0.29616615,85.26799,38.388474,0,0,0,0,0,87.659172,92.644463,0,0,0,5.6825762,0,0.98164797,0.60064787,0.018352045,0.018352045,0.39935213,0,303.96011,185.98621,5.6825762,5.6825762,123.65646,0,0.44444445,0.80000001,2.7850001,-2.786,0.1464991,0.29073942,0.74936533,0.44341528,0.057929613,0.25063464,0.55658472,0.19270504,232.03549,137.30029,17.937481,77.607185,172.34238,59.669704,5,0,2,0.1464991,0.29073942,0.15789473,3.65469,0,19.909843,0,21.625153,6.37115,68.84948,0,157.931,0,45.954094,8.2950001,0,19.909843,6.2406793,6.37115,0,157.931,18.439579,111.74847,16.129999,0.5023343,5.321928,3.0133755,8.2190228,309.64267,397.90289,5.6825762,0,0,0,291.85959,0,5.6825762,317.22998,718,25,92,0.11837574,0,0.028840134,0,0,0,0,0,0,0,0,0.14721587,1,positive
994,Clc1cc2[nH]c(O)cc2cc1CCN1CCN(CC1)c1nsc2c1cccc2,ziprasidone hydrochloride;ziprasidone mesylate;ziprasidone,Source Mulliner,61.244652,0,0,2,3,3,0,18,0,49,2,5,28,20,82.643448,1.686601,0,0,21,1,0,21,0,4,1,0,1,1.0667907,-2.7594645,-0.64084679,0.76157916,2.6651094,-2.883595,-0.51358616,0.93194699,2.5743408,-2.4690735,-0.42795497,1.0587808,2.9509122,31.597347,4,0.125,20,53,0,32,3,4,0.125,33,0,19.087212,16.931585,12.284093,13.811191,13.669836,10.641955,6.1629543,8.0075684,0,0,0.78793693,16,0,-0.85264647,-0.41613835,0.11196075,2.7314889,-0.98684579,-0.29441285,0.25461337,2.7968056,-0.51507533,-0.18168105,0.32898617,3.021131,19.933594,8.6257086,4.2579994,16.81971,7.2300377,3.5521953,4.343112,5,2,1,0,5.3699999,-5.0212798,11.484219,0,1,26,0,5,6,2,4.2649999,-4.2659998,2.0063434,-2.0063434,0.12588355,0.17225027,132.78264,29.857702,24.140093,8.6190128,10.324173,23.353428,0,51.859165,78.601562,0,0,0,8.0752068,7.9044313,0.86776316,0.38996959,0.042553652,0.13223685,0.61003041,0.08968319,325.86017,146.44037,15.979638,49.657238,229.07704,33.677601,0.5,1,4.2649999,-4.2659998,0.10550997,0.19245194,0.70190966,0.4076153,0.042189114,0.29809037,0.5923847,0.25590125,263.57928,153.06665,15.842747,111.93812,222.45076,96.095375,8,0,5,0.10550997,0.19245194,1,4.5012698,28.509541,18.100336,16.78553,92.197891,3.185575,18.868406,3.5006065,131.53815,0,77.343124,11.69505,0,43.485561,19.909843,11.500782,10.363776,142.3707,92.197891,70.200607,55.389999,0.40790597,6,3.7614665,9.2720861,375.5174,524.0838,8.0752068,0,0,5.6825762,279.57697,47.493523,27.324703,412.94501,2344,44,156,0.26963612,0,0.87787747,1,0.7,1,0,0,1,0,2,2.8475137,1,positive
995,s1c2c(nc1CN1N=C(c3c(cccc3)C1=O)CC(O)=O)cc(cc2)C(F)(F)F,zopolrestat,Source Mulliner,51.718517,0,0,3,4,5,0,15,0,41,2,7,29,20,81.664795,1.9918243,0,0,19,0,3,12,0,3,3,0,1,1.3869077,-2.4080086,-0.58257276,0.56474513,2.4447014,-2.4443281,-0.48309034,0.66288155,2.493789,-2.1178432,-0.39296997,0.81066757,2.7350688,24.223484,4,0.125,16,44,3,32,2,5,0.15625,25,0,20.758783,15.419655,10.455666,12.060114,13.719365,9.2102461,5.3760443,7.2962432,0,0,0.90046585,13,0,-0.79880375,-0.45432693,0.073584571,2.5481133,-0.89569974,-0.33618799,0.25259542,2.6409943,-0.48288906,-0.21756375,0.25930238,2.8498743,22.203125,8.859375,4.9240375,16.620483,6.5582786,3.6151905,3.7586813,6,1,1,0,4.3667598,-5.3045998,10.163981,0,1,21,1,4,4,1,5.4590001,-5.4590001,2.4255345,-2.4255345,0.17212087,0.13645795,21.623465,75.889755,0,19.760618,10.324173,27.65803,9.0455017,28.694408,61.274521,0,45.146946,0,32.816418,7.7675405,0.7423197,0.51676214,0.1193641,0.25768033,0.48323786,0.13831621,252.38971,175.69983,40.583958,87.611664,164.30154,47.027706,0.46153846,0.85714287,5.4590001,-5.4590001,0.21322587,0.11906943,0.53132534,0.56906945,0.25214869,0.46867469,0.43093055,0.21652599,180.65134,193.48439,85.730904,159.35004,146.51698,73.619133,7,0,4,0.21322587,0.11906943,1,4.7277999,0,35.548317,23.862217,25.385227,34.348515,16.663008,7.7595162,126.39222,18.868406,94.597603,10.00493,47.724434,81.330666,33.144741,10.486299,2.8899276,160.81027,15.760995,31.277687,82.860001,0.38828552,6,3.5710678,9.4201412,340.00137,465.74005,28.670536,0,0,0,237.48488,34.357582,55.804379,419.383,2301,48,160,0.06959296,0,0.41904673,0,0.3,0,2,1,2,1,2,3.7886398,1,positive
996,Clc1cc\2c(Sc3c(cccc3)/C/2=C\CCN2CCN(CC2)CCO)cc1,zuclopenthixol,Source Mulliner,63.471825,0,0,2,3,3,0,12,0,52,1,4,27,24,80.218964,1.5426724,0,0,22,1,0,25,0,2,1,0,1,1.3009851,-2.7925234,-0.61727273,0.6587981,2.6860919,-2.9085727,-0.49891996,0.76225913,2.5961137,-2.5080166,-0.44284886,0.84686321,2.961422,33.990173,5,0.16666667,12,55,1,30,4,5,0.16666667,42,0,18.639618,16.975935,13.275657,14.77781,13.241515,10.767593,6.7623076,8.6910715,0,0,0.7465418,14,0,-0.85782117,-0.38501295,0.062098924,2.7559953,-0.96531373,-0.27628392,0.14255236,2.8291223,-0.52058423,-0.18533541,0.25525182,3.0327201,20.280001,9.6668653,4.9507437,18.347755,8.7106943,4.4477553,5.9193215,3,1,1,0,3.908,-4.6040902,11.483587,0,1,23,1,4,7,0,4.0749998,-4.0749998,1.6222018,-1.6222018,0.12911506,0.24272391,151.7583,57.605152,0,0,10.324173,0,0,64.34655,98.362183,0,0,0,0,7.7675405,0.95363051,0.43693501,0.019908404,0.046369519,0.56306499,0.026461117,372.07217,170.47627,7.7675405,18.091713,219.68762,10.324173,0.5,1,4.0749998,-4.0749998,0.098159507,0.19877301,0.63037974,0.40331224,0.101965,0.36962026,0.59668773,0.26765525,245.95142,157.35788,39.783062,144.21248,232.80602,104.42941,7,0,4,0.098159507,0.19877301,0.33333334,4.0535898,25.385227,6.2486277,0,134.7493,6.37115,3.1014678,3.5006065,141.14548,18.868406,71.368187,11.26178,0,31.633854,6.2870431,9.8717566,0,160.01389,131.56372,71.368187,26.709999,0.41024774,5.9068904,3.6134136,9.197422,390.16391,537.10858,0,0,0,0,354.98911,0,13.566921,400.974,2000,43,142,0.44750848,0,0.71399063,1,0.2,0,0,0,0,0,1,1.3614991,0,negative