Field_3,ID,SMILES,a_acc,a_don,b_rotN,SlogP,TPSA,Weight
FDA_nonc,FDA_nonc1,ClC(Cl)(P(O)(O)=O)P(O)(O)=O,6,6,2,-1.7097,115.06,244.89099
FDA_nonc,FDA_nonc2,NC(N)=N,1,3,0,-1.16143,75.889999,59.071999
FDA_nonc,FDA_nonc3,O=C(NO)N,2,3,1,-0.95609999,75.349998,76.055
FDA_nonc,FDA_nonc4,OC(O)=O,3,3,0,0.22239999,57.529999,62.023998
FDA_nonc,FDA_nonc5,P(O)(O)(=O)C(O)=O,5,5,1,-1.2280999,94.830002,126.004
FDA_nonc,FDA_nonc6,Br[C@H](Cl)C(F)(F)F,0,0,1,2.5085001,0,197.381
FDA_nonc,FDA_nonc7,O=C(NO)C,2,2,1,-0.4883,49.330002,75.067001
FDA_nonc,FDA_nonc8,OC(=O)C,2,2,0,0.090899996,37.299999,60.051998
FDA_nonc,FDA_nonc9,OC(=O)CN,3,3,1,-0.97030002,63.32,75.067001
FDA_nonc,FDA_nonc10,P(O)(O)(=O)C(P(O)(O)=O)(O)C,7,7,2,-3.1326001,135.28999,206.02699
FDA_nonc,FDA_nonc11,S(=O)(C)C,1,0,0,-0.0053,36.279999,78.135002
FDA_nonc,FDA_nonc12,S(O)(=O)(=O)CCS,3,3,2,-0.76169997,93.169998,142.19901
FDA_nonc,FDA_nonc13,ClC(Cl)C(F)(F)OC,1,0,2,2.0293,9.2299995,164.96599
FDA_nonc,FDA_nonc14,ClC[C@@H]1OC1,1,0,1,0.62400001,12.53,92.525002
FDA_nonc,FDA_nonc15,Cl[C@H](F)C(F)(F)OC(F)F,1,0,3,2.3527999,9.2299995,184.491
FDA_nonc,FDA_nonc16,Cl[C@H](OC(F)F)C(F)(F)F,1,0,3,2.3527999,9.2299995,184.491
FDA_nonc,FDA_nonc17,FC(F)(C(F)(F)F)C(F)(F)F,0,0,2,2.7463,0,188.017
FDA_nonc,FDA_nonc18,FC(F)(F)[C@H](F)OC(F)F,1,0,3,2.0834999,9.2299995,168.036
FDA_nonc,FDA_nonc19,O1NC(=O)[C@@H](N)C1,3,2,0,-1.6249,64.349998,102.09299
FDA_nonc,FDA_nonc20,OC(=O)C(=O)C,3,2,1,-0.34,54.369999,88.061996
FDA_nonc,FDA_nonc21,OC(=O)[C@@H](N)C,3,3,1,-0.58179998,63.32,89.094002
FDA_nonc,FDA_nonc22,OC(=O)[C@@H](N)CO,4,4,2,-1.6094,83.550003,105.09299
FDA_nonc,FDA_nonc23,OC(=O)[C@@H](O)C,3,3,1,-0.54820001,57.529999,90.077995
FDA_nonc,FDA_nonc24,P(O)(O)(=O)[C@H]1O[C@H]1C,4,3,1,-1.1612999,70.059998,138.05901
FDA_nonc,FDA_nonc25,SC[C@@H](S)CO,1,1,2,0.2069,97.830002,124.228
FDA_nonc,FDA_nonc26,SC[C@H](N)C(O)=O,3,3,2,-0.67189997,102.12,121.16
FDA_nonc,FDA_nonc27,FC(F)(F)C(OCF)C(F)(F)F,1,0,4,2.4231999,9.2299995,200.05299
FDA_nonc,FDA_nonc28,FC=1C=NC(=O)NC=1N,2,2,0,-0.1223,67.480003,129.09399
FDA_nonc,FDA_nonc29,N(C(NC(N)=N)=N)(C)C,2,4,3,-1.03416,88.989998,129.16699
FDA_nonc,FDA_nonc30,N1CCNCC1,2,2,0,-0.82080001,24.059999,86.138
FDA_nonc,FDA_nonc31,O([N+](=O)[O-])C[C@@H](O[N+](=O)[O-])[C@@H](O[N+](=O)[O-])CO[N+](=O)[O-],0,0,11,-1.4432,220.2,302.108
FDA_nonc,FDA_nonc32,OC(=O)CCC(O)=O,4,4,3,-0.064199999,74.599998,118.088
FDA_nonc,FDA_nonc33,OC(=O)CCCO,3,3,3,-0.1565,57.529999,104.105
FDA_nonc,FDA_nonc34,OC(=O)CN(C(N)=N)C,3,4,3,-1.10373,90.410004,131.13499
FDA_nonc,FDA_nonc35,OC(=O)C[C@H](N)C(O)=O,5,5,3,-1.127,100.62,133.103
FDA_nonc,FDA_nonc36,OC(=O)[C@@H](N)CC(=O)N,4,4,3,-1.7263,106.41,132.119
FDA_nonc,FDA_nonc37,OC(=O)[C@@H](N)[C@H](O)C,4,4,2,-1.2209001,83.550003,119.12
FDA_nonc,FDA_nonc38,OCC(N)(CO)CO,4,4,3,-2.3392,86.709999,121.13599
FDA_nonc,FDA_nonc39,P(O)(O)(=O)C(P(O)(O)=O)(O)CCCN,8,8,5,-3.4136,161.31,249.09599
FDA_nonc,FDA_nonc40,S=C1NC=CN1C,1,1,0,0.2775,47.360001,114.172
FDA_nonc,FDA_nonc41,SC(C(S)C(O)=O)C(O)=O,4,4,3,-0.2476,152.2,182.22
FDA_nonc,FDA_nonc42,[nH]1ncc(c1)C,2,2,0,0.71811998,28.68,82.105995
FDA_nonc,FDA_nonc43,s1c(nnc1S(=O)(=O)N)NC(=O)C,5,2,3,-0.85610002,115.04,222.24901
FDA_nonc,FDA_nonc44,N1C=CC(=N)C=C1,1,2,0,0.63677001,35.880001,94.116997
FDA_nonc,FDA_nonc45,O(N=O)CCCCC,2,0,5,1.8746001,38.66,117.14799
FDA_nonc,FDA_nonc46,O=C(N)c1nccnc1,3,1,1,-0.42449999,68.870003,123.115
FDA_nonc,FDA_nonc47,O=C1N=CN=C2NNC=C12,3,2,0,-1.0549001,65.849998,136.114
FDA_nonc,FDA_nonc48,OC(=O)CCC(=O)CN,4,3,4,-0.62099999,80.389999,131.131
FDA_nonc,FDA_nonc49,OC(=O)[C@@H](N)C(C)C,3,3,2,0.054299999,63.32,117.14799
FDA_nonc,FDA_nonc50,OC(=O)[C@@H](N)CCC(=O)N,4,4,4,-1.3362,106.41,146.146
FDA_nonc,FDA_nonc51,OC(=O)[C@@H](N)CCCN,4,4,4,-0.8628,89.339996,132.16299
FDA_nonc,FDA_nonc52,OC(=O)[C@H]1NCCC1,3,3,1,-0.177,49.330002,115.132
FDA_nonc,FDA_nonc53,OCC[N+](C)(C)C,1,1,2,-0.31510001,20.23,104.173
FDA_nonc,FDA_nonc54,O[C@H]1CC(NC1)C(O)=O,4,4,1,-1.2062,69.559998,131.131
FDA_nonc,FDA_nonc55,P(O)(O)(=O)C(P(O)(O)=O)(O)Cn1ccnc1,8,7,4,-2.9893999,153.11,272.09
FDA_nonc,FDA_nonc56,S(CC(O)=O)C[C@H](N)C(O)=O,5,5,5,-0.78390002,100.62,179.196
FDA_nonc,FDA_nonc57,S(CC[C@H](N)C(O)=O)C,3,3,4,0.1514,63.32,149.214
FDA_nonc,FDA_nonc58,S(O)(=O)(=O)CCCNC(=O)C,4,4,5,-1.1653,83.470001,181.21201
FDA_nonc,FDA_nonc59,S1\C(=N/C(=O)C)\N(N=C1S(=O)(=O)N)C,5,1,2,-0.87300003,105.19,236.276
FDA_nonc,FDA_nonc60,S=C1N=C(Nc2nc[nH]c12)N,4,4,0,-0.17460001,111.18,167.196
FDA_nonc,FDA_nonc61,S=C1N=CNc2nc[nH]c12,4,3,0,0.53899997,85.160004,152.181
FDA_nonc,FDA_nonc62,SC([C@H](N)C(O)=O)(C)C,3,3,2,0.1067,102.12,149.214
FDA_nonc,FDA_nonc63,SC[C@H](NC(=O)C)C(O)=O,3,3,4,-0.49450001,105.2,163.19701
FDA_nonc,FDA_nonc64,[nH]1c2c(ncnc2N)nc1,4,3,0,-0.064900003,80.480003,135.13
FDA_nonc,FDA_nonc65,[nH]1cncc1CCN,3,3,2,-0.089129999,54.700001,111.14799
FDA_nonc,FDA_nonc66,[nH]1nccc1CCN,3,3,2,-0.089129999,54.700001,111.14799
FDA_nonc,FDA_nonc67,Clc1c(S(=O)(=O)N)cc(S(=O)(=O)N)cc1Cl,4,2,2,0.28819999,120.32,305.16199
FDA_nonc,FDA_nonc68,Clc1nc(C(=O)\N=C(\N)/N)c(nc1N)N,4,4,2,-1.2920001,159.28999,229.631
FDA_nonc,FDA_nonc69,FC(F)[C@@](N)(CCCN)C(O)=O,4,4,5,-0.22750001,89.339996,182.17
FDA_nonc,FDA_nonc70,F[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O)CO,5,4,1,-2.2442,90.150002,182.14699
FDA_nonc,FDA_nonc71,O(C(=O)CCC(=O)CN)C,3,1,5,-0.53259999,69.389999,145.15799
FDA_nonc,FDA_nonc72,O(C(=O)\C=C\C(OC)=O)C,2,0,4,-0.1114,52.599998,144.12599
FDA_nonc,FDA_nonc73,O(CC[N+](C)(C)C)C([O-])=N,1,1,4,0.074469998,56.139999,146.19
FDA_nonc,FDA_nonc74,O1C(C)(C)C(=O)N(C)C1=O,2,0,0,0.37360001,46.610001,143.142
FDA_nonc,FDA_nonc75,O1C(OC(OC1C)C)C,3,0,0,1.0878,27.690001,132.159
FDA_nonc,FDA_nonc76,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](N)C1O,6,5,1,-3.2550001,116.17,179.172
FDA_nonc,FDA_nonc77,O1[C@H]([C@@H](O)CO)C(O)=C(O)C1=O,5,4,2,-1.4074,107.22,176.12399
FDA_nonc,FDA_nonc78,O1[C@H]2[C@H](OC[C@@H]2O)[C@H](O[N+](=O)[O-])C1,3,1,2,-1.2782,93.739998,191.13899
FDA_nonc,FDA_nonc79,O1[C@H]2[C@H](OC[C@@H]2O[N+](=O)[O-])[C@H](O[N+](=O)[O-])C1,2,0,4,-1.0622,128.56,236.136
FDA_nonc,FDA_nonc80,O=C(N)c1nc[nH]c1N=NN(C)C,5,3,3,0.068899997,99.730003,182.187
FDA_nonc,FDA_nonc81,O=C1N(CCC1)CC(O)=N,3,2,2,0.14407,64.389999,142.158
FDA_nonc,FDA_nonc82,O=C1n2c(N=NN1C)c(nc2)C(=O)N,5,1,1,-0.1058,105.94,194.15399
FDA_nonc,FDA_nonc83,OC(=O)CCCCCN,3,3,5,0.59009999,63.32,131.175
FDA_nonc,FDA_nonc84,OC(=O)CC[C@H](N)C=C,3,3,4,0.36449999,63.32,129.159
FDA_nonc,FDA_nonc85,OC(=O)CC[C@H](NC(=O)N)C(O)=O,5,6,6,-1.0273,129.72,190.155
FDA_nonc,FDA_nonc86,OC(=O)[C@@H](N)CC(C)C,3,3,3,0.44440001,63.32,131.175
FDA_nonc,FDA_nonc87,OC(=O)[C@@H](N)CCCCN,4,4,5,-0.4727,89.339996,146.19
FDA_nonc,FDA_nonc88,OC(=O)[C@@H](N)CCCNC(=O)N,4,5,6,-1.1532,118.44,175.188
FDA_nonc,FDA_nonc89,OC(=O)[C@@H](N)CCCNC(N)=N,4,6,6,-1.33843,125.22,174.20399
FDA_nonc,FDA_nonc90,OC(=O)[C@@H](N)Cc1[nH]cnc1,5,5,3,-0.63593,92,155.157
FDA_nonc,FDA_nonc91,OC(=O)[C@@H](N)[C@H](CC)C,3,3,3,0.44440001,63.32,131.175
FDA_nonc,FDA_nonc92,OC(=O)c1cccnc1,3,2,1,0.7798,50.189999,123.111
FDA_nonc,FDA_nonc93,OC(CC(O)=O)(CC(O)=O)C(O)=O,7,7,5,-1.2485,132.13,192.123
FDA_nonc,FDA_nonc94,OCCn1c(ncc1[N+](=O)[O-])C,2,1,3,0.35842001,83.870003,171.15599
FDA_nonc,FDA_nonc95,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,6,6,5,-3.5854001,121.38,182.172
FDA_nonc,FDA_nonc96,Oc1ccccc1,1,1,0,1.3922,20.23,94.112999
FDA_nonc,FDA_nonc97,P(F)(OC(C)C)(OC(C)C)=O,3,0,4,1.8437999,35.529999,184.147
FDA_nonc,FDA_nonc98,S(=O)(=O)(N)c1ccc(N)cc1,2,2,1,-0.083800003,86.18,172.20799
FDA_nonc,FDA_nonc99,S(SC[C@H](N)C(O)=O)C[C@H](N)C(O)=O,6,6,7,-0.80839998,126.64,240.304
FDA_nonc,FDA_nonc100,Cl\C=C\[C@@](O)(CC)C#C,1,1,3,1.513208,20.23,144.601
FDA_nonc,FDA_nonc101,Clc1cc2NC(Oc2cc1)=O,1,1,0,2.2643001,38.330002,169.567
FDA_nonc,FDA_nonc102,Clc1cc2NC=NS(=O)(=O)c2cc1S(=O)(=O)N,5,2,1,0.12989999,118.69,295.72699
FDA_nonc,FDA_nonc103,Clc1ccc(SC(P(O)(O)=O)P(O)(O)=O)cc1,6,6,4,-0.069300003,115.06,318.60999
FDA_nonc,FDA_nonc104,O([C@H](C[N+](C)(C)C)C)C([O-])=N,1,1,4,0.46296999,56.139999,160.217
FDA_nonc,FDA_nonc105,O1[C@](CC)(C)C(=O)N(C)C1=O,2,0,1,0.76370001,46.610001,157.16899
FDA_nonc,FDA_nonc106,O=C([O-])C[C@@H](O)C[N+](C)(C)C,1,1,4,-1.8065,60.360001,161.201
FDA_nonc,FDA_nonc107,O=C1N(C)C(=O)N(c2nc[n-]c12)C,2,0,0,-0.31940001,53.509998,179.159
FDA_nonc,FDA_nonc108,O=C1N(C)C(=O)N(c2nc[nH]c12)C,4,2,0,0.0515,69.300003,180.16699
FDA_nonc,FDA_nonc109,O=C1NC(=O)C[C@@]1(CC)C,2,1,1,0.4492,46.169998,141.17
FDA_nonc,FDA_nonc110,O=C1NC(=O)N(c2ncn(c12)C)C,3,1,0,0.078900002,67.230003,180.16699
FDA_nonc,FDA_nonc111,OC([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O,8,8,6,-4.1321998,158.67999,226.181
FDA_nonc,FDA_nonc112,OC=1C(=O)C=CN(C)C=1C,2,1,0,0.80409998,40.540001,139.15399
FDA_nonc,FDA_nonc113,OCc1ccccc1,1,1,1,1.4453,20.23,108.14
FDA_nonc,FDA_nonc114,O\N=C\c1[n+](cccc1)C,2,1,1,0.67839998,36.470001,137.162
FDA_nonc,FDA_nonc115,Oc1cc(N)ccc1C(O)=O,3,4,1,0.67259997,83.550003,153.13699
FDA_nonc,FDA_nonc116,Oc1ccc(N)cc1C(O)=O,3,4,1,0.67259997,83.550003,153.13699
FDA_nonc,FDA_nonc117,Oc1ccccc1C(=O)N,2,2,1,0.49110001,63.32,137.138
FDA_nonc,FDA_nonc118,Oc1ccccc1C(O)=O,3,3,1,1.0904,57.529999,138.12199
FDA_nonc,FDA_nonc119,P(O)(O)(=O)C(P(O)(O)=O)(O)Cc1cccnc1,8,7,4,-2.5148301,148.17999,283.11301
FDA_nonc,FDA_nonc120,P(O)(O)(=O)C(P(O)(O)=O)NC1CCCCC1,7,7,4,-1.5927,127.09,273.16199
FDA_nonc,FDA_nonc121,S(=O)(=O)(N)c1ccc(cc1)CN,3,2,2,0.059099998,86.18,186.235
FDA_nonc,FDA_nonc122,S=C1N(C=CN1C)C(OCC)=O,2,0,3,1.1464,64.870003,186.235
FDA_nonc,FDA_nonc123,S=C1NC(=CC(=O)N1)CCC,2,2,2,0.67470002,73.220001,170.23599
FDA_nonc,FDA_nonc124,Clc1cc2N[C@@H](NS(=O)(=O)c2cc1S(=O)(=O)N)C(Cl)Cl,4,3,2,0.82099998,118.36,380.66
FDA_nonc,FDA_nonc125,Clc1cc2S(=O)(=O)N=C(Nc2cc1)C,3,1,0,1.8726,58.529999,230.675
FDA_nonc,FDA_nonc126,Clc1cccc(Cl)c1\C=N\N=C(\N)/N,2,2,2,1.6007,76.760002,231.086
FDA_nonc,FDA_nonc127,Ic1cc(ccc1)C\N=C(\N)/N,1,2,2,1.331,64.400002,275.09299
FDA_nonc,FDA_nonc128,N(CCNCCN)CCNCCN,5,5,10,-2.3274,88.129997,189.30699
FDA_nonc,FDA_nonc129,N(N)CCc1ccccc1,2,2,3,0.69237,38.049999,136.198
FDA_nonc,FDA_nonc130,O([C@H](C[N+](C)(C)C)C)C(=O)C,1,0,4,0.64420003,26.299999,160.237
FDA_nonc,FDA_nonc131,O1CCN(\N=C\c2oc([N+](=O)[O-])cc2)C1=O,2,0,3,0.97390002,100.86,225.15999
FDA_nonc,FDA_nonc132,O1[C@H](CO)[C@@H](O)C[C@@H]1N1C=NC(=NC1=O)N,6,3,2,-1.7668,120.74,228.20799
FDA_nonc,FDA_nonc133,O1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1n1nc(nc1)C(=O)N,7,4,3,-2.9159999,143.72,244.207
FDA_nonc,FDA_nonc134,O=C1N(C)C(=O)N(c2ncn(c12)C)C,3,0,0,0.42109999,58.439999,194.194
FDA_nonc,FDA_nonc135,O=C1N(CCC1)[C@H](CC)C(=O)N,2,1,3,-0.12729999,63.400002,170.21199
FDA_nonc,FDA_nonc136,O=C1N=C(Nc2n(cnc12)COCCO)N,5,3,4,-1.0037,114.76,225.20799
FDA_nonc,FDA_nonc137,O=C1NC(=O)N(c2nc[nH]c12)CCC,4,3,2,0.48949999,78.089996,194.194
FDA_nonc,FDA_nonc138,OC(=O)C(CCC)CCC,2,2,5,2.2874,37.299999,144.21399
FDA_nonc,FDA_nonc139,OC(=O)C1CCC(CC1)CN,3,3,2,0.83609998,63.32,157.213
FDA_nonc,FDA_nonc140,OC(=O)C[C@H](CC(C)C)CN,3,3,5,1.0821,63.32,159.229
FDA_nonc,FDA_nonc141,OC1=CN(C=CC1=O)C[C@H](N)C(O)=O,5,4,3,-0.8039,103.86,198.17799
FDA_nonc,FDA_nonc142,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](NC(=O)C)C=O,6,5,7,-3.2349999,127.09,221.209
FDA_nonc,FDA_nonc143,O[C@H]1[C@H](O)[C@@H](O)CN(CCO)[C@@H]1CO,6,5,3,-3.2621,104.39,207.226
FDA_nonc,FDA_nonc144,O\1[C@H]2N([C@@H](C(O)=O)/C/1=C/CO)C(=O)C2,5,3,2,-1.0956,87.07,199.162
FDA_nonc,FDA_nonc145,Oc1c(C=O)c(cnc1C)CO,4,2,2,0.66681999,70.419998,167.164
FDA_nonc,FDA_nonc146,Oc1c(CO)c(cnc1C)CO,4,3,2,0.61302,73.580002,169.17999
FDA_nonc,FDA_nonc147,Oc1cc(ccc1O)CCN,3,3,2,0.59897,66.480003,153.181
FDA_nonc,FDA_nonc148,Oc1cc(ccc1O)[C@@H](O)CN,4,4,2,0.18539999,86.709999,169.17999
FDA_nonc,FDA_nonc149,P(O)(O)(=O)CO[C@@H](CN1C=CC(=NC1=O)N)CO,7,5,6,-2.2646,145.67999,279.189
FDA_nonc,FDA_nonc150,S(=O)(=O)(CCn1c(ncc1[N+](=O)[O-])C)CC,3,0,5,0.80081999,97.779999,247.27499
FDA_nonc,FDA_nonc151,S(=O)(=O)(N)Cc1noc2c1cccc2,3,1,2,0.88270003,86.190002,212.229
FDA_nonc,FDA_nonc152,S(=O)(=O)(N)c1cc2S(=O)(=O)NCNc2cc1C(F)(F)F,4,3,2,0.3256,118.36,331.29498
FDA_nonc,FDA_nonc153,S(=O)(=O)(NC(=O)C)c1ccc(N)cc1,3,2,3,0.093599997,89.260002,214.245
FDA_nonc,FDA_nonc154,S1C[C@H](O[C@H]1CO)N1C=C(F)C(=NC1=O)N,4,2,2,-0.002,88.150002,247.25
FDA_nonc,FDA_nonc155,S1C[C@H](O[C@H]1CO)N1C=CC(=NC1=O)N,4,2,2,-0.2992,88.150002,229.25999
FDA_nonc,FDA_nonc156,S1SCC[C@@H]1CCCCC(O)=O,2,2,5,2.7851,37.299999,206.33
FDA_nonc,FDA_nonc157,S=C(N)c1cc(ncc1)CC,2,1,2,1.27817,71,166.248
FDA_nonc,FDA_nonc158,n1ccccc1CCNC,2,1,3,0.84346998,24.92,136.198
FDA_nonc,FDA_nonc159,n1ncc2c(cccc2)c1NN,3,2,1,0.91540003,63.830002,160.17999
FDA_nonc,FDA_nonc160,o1c(ccc1[N+](=O)[O-])\C=N/N1CC(=O)NC1=O,3,1,3,0.0735,120.73,238.159
FDA_nonc,FDA_nonc161,s1c2cc(OC(F)(F)F)ccc2nc1N,2,1,2,2.7771001,48.139999,234.201
FDA_nonc,FDA_nonc162,s1cc(nc1\N=C(\N)/N)CSCC/C(=N/S(=O)(=O)N)/N,5,4,7,-0.50160003,175.83,337.453
FDA_nonc,FDA_nonc163,Clc1c(cccc1Cl)-c1nnc(nc1N)N,3,2,1,2.0098,90.709999,256.09601
FDA_nonc,FDA_nonc164,Clc1cc(Cl)c2c(nccc2)c1O,2,1,0,3.2472,33.119999,214.05099
FDA_nonc,FDA_nonc165,Clc1cc(N)cc(Cl)c1NC=1NCCN=1,1,3,2,1.9467,62.439999,245.11299
FDA_nonc,FDA_nonc166,Clc1cc2N[C@@H](N(S(=O)(=O)c2cc1S(=O)(=O)N)C)CCl,4,2,2,0.59829998,109.57,360.242
FDA_nonc,FDA_nonc167,Clc1ccc(OC[C@@H](O)CO)cc1,3,2,4,1.072,49.689999,202.63699
FDA_nonc,FDA_nonc168,Clc1ccc2nsnc2c1NC=1NCCN=1,3,2,2,1.7158,62.200001,253.717
FDA_nonc,FDA_nonc169,Clc1cccc(Cl)c1CC(=O)NC(N)=N,2,3,4,1.54554,78.970001,246.097
FDA_nonc,FDA_nonc170,Clc1cccc(Cl)c1NC=1NCCN=1,1,2,2,2.3645,36.419998,230.09799
FDA_nonc,FDA_nonc171,FC1=CN([C@@H]2O[C@H](CO)[C@@H](O)C2)C(=O)NC1=O,5,3,2,-1.1827,99.099998,246.194
FDA_nonc,FDA_nonc172,IC#CCOc1cc(Cl)c(Cl)cc1Cl,1,0,3,4.4215078,9.2299995,361.39301
FDA_nonc,FDA_nonc173,IC1=CN([C@@H]2O[C@H](CO)[C@@H](O)C2)C(=O)NC1=O,5,3,2,-0.71719998,99.099998,354.10001
FDA_nonc,FDA_nonc174,Ic1cc(I)c2c(nccc2)c1O,2,1,0,3.1496,33.119999,396.953
FDA_nonc,FDA_nonc175,N([C@H](CC\C=C(\C)/C)C)C,1,1,4,2.3406999,12.03,141.258
FDA_nonc,FDA_nonc176,N[C@@H]1CC1c1ccccc1,1,1,1,1.5012,26.02,133.194
FDA_nonc,FDA_nonc177,N[C@H](Cc1ccccc1)C,1,1,2,1.57627,26.02,135.20999
FDA_nonc,FDA_nonc178,O(C(=O)C)c1ccccc1C(O)=O,3,2,3,1.3101,63.599998,180.159
FDA_nonc,FDA_nonc179,O(C(=O)N(C)C)c1ccc[n+](c1)C,1,0,3,0.9307,33.419998,181.215
FDA_nonc,FDA_nonc180,O(C(=O)N)C1(CCCCC1)C#C,1,1,3,1.4178081,52.32,167.20799
FDA_nonc,FDA_nonc181,O(C(=O)c1ccc(N)cc1)CC,1,1,3,1.4455,52.32,165.192
FDA_nonc,FDA_nonc182,O(CC(CCC)(COC(=O)N)C)C(=O)N,2,2,8,0.98339999,104.64,218.25299
FDA_nonc,FDA_nonc183,O([C@H](CC(=O)[O-])C[N+](C)(C)C)C(=O)C,1,0,6,-1.2357,66.43,203.23799
FDA_nonc,FDA_nonc184,O1[C@@H](CC[C@@H]1N1C=CC(=NC1=O)N)CO,4,2,2,-0.2097,88.150002,211.22099
FDA_nonc,FDA_nonc185,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1N1C=CC(=NC1=O)N,6,4,2,-2.2681,128.61,243.21899
FDA_nonc,FDA_nonc186,O=C(NC(=O)N)Cc1ccccc1,2,2,4,0.42397001,72.190002,178.19099
FDA_nonc,FDA_nonc187,O=C1N=C(NC=2NCC(NC1=2)C(O)C(O)C)N,4,6,2,-3.0969,132,241.25099
FDA_nonc,FDA_nonc188,O=C1NC(=Nc2n(cnc12)COC(CO)CO)N,6,4,5,-1.8336,134.99001,255.23399
FDA_nonc,FDA_nonc189,OC(=O)CCCCCCCC(O)=O,4,4,8,1.8863,74.599998,188.22299
FDA_nonc,FDA_nonc190,OC(=O)CNC(=O)c1ccc(N)cc1,3,4,4,0.0832,92.419998,194.19
FDA_nonc,FDA_nonc191,OC(=O)[C@@H](N)Cc1ccccc1,3,3,3,0.64096999,63.32,165.192
FDA_nonc,FDA_nonc192,O[C@H]([C@H](N)C)c1ccccc1,2,2,2,1.1627001,46.25,151.209
FDA_nonc,FDA_nonc193,Oc1c2ncccc2c([N+](=O)[O-])cc1,2,1,1,1.8486,78.940002,190.15799
FDA_nonc,FDA_nonc194,Oc1cc(ccc1)[C@@H](O)CNC,3,3,3,0.74049997,52.490002,167.20799
FDA_nonc,FDA_nonc195,Oc1cc(ccc1)[C@@H](O)[C@@H](N)C,3,3,2,0.86830002,66.480003,167.20799
FDA_nonc,FDA_nonc196,Oc1cc(ccc1O)C[C@H](N)C(O)=O,5,5,3,0.052170001,103.78,197.19
FDA_nonc,FDA_nonc197,Oc1cc(ccc1O)[C@@H](O)CNC,4,4,3,0.4461,72.720001,183.207
FDA_nonc,FDA_nonc198,Oc1cc(ccc1O)[C@@H](O)[C@@H](N)C,4,4,2,0.57389998,86.709999,183.207
FDA_nonc,FDA_nonc199,Oc1cc(ccc1O)[C@H](O)[C@@H](N)C(O)=O,6,6,3,-0.36140001,124.01,213.189
FDA_nonc,FDA_nonc200,Oc1ccc(cc1)C[C@H](N)C(O)=O,4,4,3,0.34656999,83.550003,181.19099
FDA_nonc,FDA_nonc201,P(O)(O)(=O)C(P(O)(O)=O)(O)CCN(CCCCC)C,8,7,9,-1.6404001,138.53,319.23099
FDA_nonc,FDA_nonc202,P(O)(O)(=O)CO[C@@H](Cn1c2ncnc(N)c2nc1)C,7,4,5,-0.85500002,136.38,287.216
FDA_nonc,FDA_nonc203,S(P(OCC)(OCC)=O)CC[N+](C)(C)C,3,0,8,1.5367,35.529999,256.327
FDA_nonc,FDA_nonc204,SC[C@H](C(=O)N1CCC[C@H]1C(O)=O)C,3,2,4,0.6279,96.410004,217.289
FDA_nonc,FDA_nonc205,[O-][n+]1c(N)cc(nc1N)N1CCCCC1,2,2,1,-0.1303,93.629997,209.25299
FDA_nonc,FDA_nonc206,n1c(nc(nc1N(C)C)N(C)C)N(C)C,3,0,3,0.069600001,48.389999,210.285
FDA_nonc,FDA_nonc207,s1c(nnc1NS(=O)(=O)c1ccc(N)cc1)C,4,2,3,1.22952,97.970001,270.33701
FDA_nonc,FDA_nonc208,s1ccnc1NS(=O)(=O)c1ccc(N)cc1,3,2,3,1.5261,85.080002,255.32201
FDA_nonc,FDA_nonc209,BrCCC(=O)N1CCN(CC1)C(=O)CCBr,2,0,6,1.2272,40.619999,356.05798
FDA_nonc,FDA_nonc210,Clc1c2CN3CC(=O)NC3=Nc2ccc1Cl,2,1,0,2.1926999,44.700001,256.09198
FDA_nonc,FDA_nonc211,Clc1cc2N[C@@H](NC(=O)c2cc1S(=O)(=O)N)CC,3,3,2,0.87879997,101.29,289.74301
FDA_nonc,FDA_nonc212,Clc1ccc(S(=O)(=O)NC(=O)NCCC)cc1,3,2,6,1.7379,75.269997,276.74399
FDA_nonc,FDA_nonc213,Clc1ccc(cc1)[C@@H](CC(O)=O)CN,3,3,4,1.857,63.32,213.664
FDA_nonc,FDA_nonc214,Clc1nc(N)c2ncn(c2n1)[C@@H]1O[C@H](CO)[C@@H](O)C1,6,3,2,-0.20190001,119.31,285.69101
FDA_nonc,FDA_nonc215,Fc1cccc(F)c1Cn1nnc(c1)C(=O)N,3,1,3,0.96990001,73.800003,238.19699
FDA_nonc,FDA_nonc216,N(=C(\N)/N)/CCN1CCCCCCC1,2,2,3,0.52590001,67.639999,198.314
FDA_nonc,FDA_nonc217,N(=C(\NCc1ccccc1)/NC)/C,1,2,4,1.2478,36.419998,177.25099
FDA_nonc,FDA_nonc218,N(CCCCNCCCN)CCCN,4,4,11,-0.35659999,76.099998,202.34599
FDA_nonc,FDA_nonc219,N(CCc1ccccc1)C(NC(N)=N)=N,2,5,6,0.23650999,97.779999,205.265
FDA_nonc,FDA_nonc220,N([C@H](CC1CCCCC1)C)C,1,1,3,2.5646999,12.03,155.285
FDA_nonc,FDA_nonc221,N([C@H](Cc1ccccc1)C)C,1,1,3,1.83697,12.03,149.237
FDA_nonc,FDA_nonc222,N1CCN=C1Cc1ccccc1,1,1,2,1.23077,24.389999,160.22
FDA_nonc,FDA_nonc223,NC(=N)N1CCc2c(C1)cccc2,1,2,1,1.20454,53.110001,175.235
FDA_nonc,FDA_nonc224,NC(Cc1ccccc1)(C)C,1,1,2,1.96637,26.02,149.237
FDA_nonc,FDA_nonc225,NC12CC3CC(C1)CC(C2)C3,1,1,0,1.9139,26.02,151.25299
FDA_nonc,FDA_nonc226,O(C)c1cc(ccc1O)CC=C,2,1,3,2.1292701,29.459999,164.20399
FDA_nonc,FDA_nonc227,O(C[C@@H](O)CO)c1ccccc1OC,4,2,5,0.42719999,58.919998,198.218
FDA_nonc,FDA_nonc228,O1[C@@H](C=C[C@@H]1N1C=C(C)C(=O)NC1=O)CO,4,2,2,-0.28459999,78.870003,224.21599
FDA_nonc,FDA_nonc229,O1[C@@H](CC[C@@H]1n1c2NC=NC(=O)c2nc1)CO,5,2,2,0.24250001,88.739998,236.231
FDA_nonc,FDA_nonc230,O1[C@@H](CO)[C@H](O)C[C@H]1N1C=C(C)C(=O)NC1=O,5,3,2,-1.0898,99.099998,242.23099
FDA_nonc,FDA_nonc231,O1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1n1c2ncnc(N)c2nc1,7,4,2,-1.8845,139.53999,267.245
FDA_nonc,FDA_nonc232,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1n1c2ncnc(N)c2nc1,7,4,2,-1.8845,139.53999,267.245
FDA_nonc,FDA_nonc233,O1[C@H](COC12CCCCC2)C\N=C(\N)/N,3,2,2,0.33559999,82.860001,213.28099
FDA_nonc,FDA_nonc234,O=C(N(CC)CC)N1CCN(CC1)C,2,0,4,0.69559997,26.790001,199.29799
FDA_nonc,FDA_nonc235,O=C1N(C)C(=O)N(c2ncn(c12)C[C@H](O)CO)C,5,2,3,-0.85549998,98.900002,254.246
FDA_nonc,FDA_nonc236,O=C1N2C(=NC=C1c1nn[nH]n1)C(=CC=C2)C,6,2,1,0.25490001,87.129997,228.215
FDA_nonc,FDA_nonc237,O=C1N=C(Nc2n(cnc12)CCC(CO)CO)N,5,4,5,-0.97920001,125.76,253.26199
FDA_nonc,FDA_nonc238,O=C1NC(=O)NC(=O)C1(C(C)C)CC=C,3,2,3,0.57090002,75.269997,210.233
FDA_nonc,FDA_nonc239,O=C1NC(=O)NC(=O)C1(CCCC)CC,3,2,4,0.93900001,75.269997,212.24899
FDA_nonc,FDA_nonc240,O=C1NC(=O)NC(=O)C1([C@H](CC)C)CC,3,2,3,0.7949,75.269997,212.24899
FDA_nonc,FDA_nonc241,O=C1NC=C(C=C1N)c1ccncc1,3,3,1,0.39489999,68.010002,187.202
FDA_nonc,FDA_nonc242,O=C1[C@H](CNC(=O)C1(CC)CC)C,2,1,2,1.1278,46.169998,183.25099
FDA_nonc,FDA_nonc243,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O,10,8,11,-2.0711999,155.67999,292.24399
FDA_nonc,FDA_nonc244,OC[C@@H](NCCN[C@@H](CC)CO)CC,4,4,9,-0.29260001,64.519997,204.314
FDA_nonc,FDA_nonc245,O[C@@H]([C@@H](NC)C)c1ccccc1,2,2,3,1.4234,32.259998,165.23599
FDA_nonc,FDA_nonc246,O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C,1,1,1,2.4395001,20.23,156.269
FDA_nonc,FDA_nonc247,O[C@H]([C@@H](NC)C)c1ccccc1,2,2,3,1.4234,32.259998,165.23599
FDA_nonc,FDA_nonc248,O[C@H]1[C@H](O)[C@@H](O)CN(CCCC)[C@@H]1CO,5,4,4,-1.4543,84.160004,219.28099
FDA_nonc,FDA_nonc249,O[C@H]1[C@H](O)[C@](O)(C[C@H](NC(CO)CO)[C@@H]1O)CO,8,8,5,-4.4924002,153.64,267.27798
FDA_nonc,FDA_nonc250,Oc1cc([N+](CC)(C)C)ccc1,1,1,2,1.979,20.23,166.244
FDA_nonc,FDA_nonc251,Oc1cc(ccc1C(C)C)C,1,1,1,2.8240199,20.23,150.22099
FDA_nonc,FDA_nonc252,Oc1cc(ccc1O)C[C@](N)(C(O)=O)C,5,5,3,0.44227001,103.78,211.217
FDA_nonc,FDA_nonc253,Oc1cc(ccc1O)C[C@](NN)(C(O)=O)C,6,6,4,-0.053130001,115.81,226.23199
FDA_nonc,FDA_nonc254,Oc1ccc(cc1)C[C@](N)(C(O)=O)C,4,4,3,0.73667002,83.550003,195.218
FDA_nonc,FDA_nonc255,P(OC[C@@H]1O[C@H](n2c3ncnc(N)c3nc2)[C@@H](O)[C@H]1O)(OP(OP(O)(O)=O)(O)=O)(O)=O,14,10,8,-4.7441001,279.13,507.18201
FDA_nonc,FDA_nonc256,P(OC[C@H]1O[C@@H](n2c3nc(F)nc(N)c3nc2)[C@@H](O)[C@@H]1O)(O)(O)=O,10,6,4,-2.6986001,186.07001,365.21399
FDA_nonc,FDA_nonc257,P(OC[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@@H]1O)(O)(O)=O,10,6,4,-2.8376999,186.07001,347.224
FDA_nonc,FDA_nonc258,S(=O)(=O)(Nc1ncccn1)c1ccc(N)cc1,4,2,3,0.85960001,97.970001,250.282
FDA_nonc,FDA_nonc259,S(=O)(=O)(Nc1noc(c1)C)c1ccc(N)cc1,3,2,3,1.36602,98.220001,253.282
FDA_nonc,FDA_nonc260,S(Cc1nc[nH]c1C)CCN\C(=N\C)\NC#N,4,4,8,0.86380398,88.889999,252.34599
FDA_nonc,FDA_nonc261,S(SC(=S)N(CC)CC)C(=S)N(CC)CC,2,0,9,3.6212001,70.660004,296.548
FDA_nonc,FDA_nonc262,S1(=O)(=O)[C@H]2N([C@@H](C(O)=O)[C@@]1(Cn1nncc1)C)C(=O)C2,7,2,3,-1.2568001,122.46,300.29498
FDA_nonc,FDA_nonc263,S1C[C@@H]2NC(=O)N[C@@H]2[C@@H]1CCCCC(O)=O,3,4,5,0.79680002,78.43,244.315
FDA_nonc,FDA_nonc264,S1C[C@@]2(OC1C)C1CCN(C2)CC1,2,0,0,1.5602,12.47,199.31799
FDA_nonc,FDA_nonc265,SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O,7,7,11,-2.2061,197.62,307.327
FDA_nonc,FDA_nonc266,n1cc(ccc1)[C@H]1N(CCC1)C,2,0,1,1.9438,16.129999,162.23599
FDA_nonc,FDA_nonc267,s1c2C[C@@H](NCCC)CCc2nc1N,2,2,3,1.58214,50.939999,211.33299
FDA_nonc,FDA_nonc268,s1c2S(=O)(=O)[C@H](C[C@H](NCC)c2cc1S(=O)(=O)N)C,5,2,3,0.70749998,106.33,324.44601
FDA_nonc,FDA_nonc269,s1cc(nc1)-c1[nH]c2c(n1)cccc2,3,2,1,2.6863999,41.57,201.25301
FDA_nonc,FDA_nonc270,s1cccc1C(S[C@H](C(=O)NCC(O)=O)C)=O,4,3,7,1.2108001,83.470001,273.33301
FDA_nonc,FDA_nonc271,Brc1c2nccnc2ccc1NC=1NCCN=1,3,2,2,1.7634,62.200001,292.13998
FDA_nonc,FDA_nonc272,Brc1ccccc1C[N+](CC)(C)C,0,0,3,3.3118,0,243.168
FDA_nonc,FDA_nonc273,ClC(Cl)(Cl)\C=N\[C@H](Cc1ccccc1)C,1,0,4,4.0585699,12.36,264.58301
FDA_nonc,FDA_nonc274,ClC(Cl)C(=O)N[C@@H]([C@H](O)c1ccc([N+](=O)[O-])cc1)CO,3,3,7,1.0045,115.38,323.13199
FDA_nonc,FDA_nonc275,Clc1c(NC(=O)C(O)=O)cc(cc1NC(=O)C(O)=O)C#N,7,6,7,0.257884,156.59,311.63699
FDA_nonc,FDA_nonc276,Clc1cc2N[C@@H](N(S(=O)(=O)c2cc1S(=O)(=O)N)C)CSCC(F)(F)F,4,2,5,1.655,109.57,439.88699
FDA_nonc,FDA_nonc277,Clc1ccc(N\C(=N\C(=N\C(C)C)\N)\N)cc1,2,3,4,1.7897,88.790001,253.737
FDA_nonc,FDA_nonc278,Clc1ccc(cc1)[C@@H]1S(=O)(=O)CCC(=O)N1C,3,0,1,1.711,54.450001,273.73999
FDA_nonc,FDA_nonc279,Clc1cccc(Cl)c1O[C@@H](C)C=1NCCN=1,2,1,3,2.7623999,33.619999,259.13599
FDA_nonc,FDA_nonc280,Ic1c(C(=O)NC)c(I)c(NC(=O)C)c(I)c1C(O)=O,4,4,5,2.5165999,95.5,613.91498
FDA_nonc,FDA_nonc281,Ic1c(C(O)=O)c(I)c(NC(=O)C)c(I)c1NC(=O)C,4,4,5,3.1154001,95.5,613.91498
FDA_nonc,FDA_nonc282,Ic1c(C[C@H](CC)C(O)=O)c(I)cc(I)c1N,2,3,4,3.7358699,63.32,570.93402
FDA_nonc,FDA_nonc283,N(C(Cc1ccccc1)(C)C)C,1,1,3,2.2270701,12.03,163.26399
FDA_nonc,FDA_nonc284,N(C)C1(C2CC(CC2)C1(C)C)C,1,1,1,2.4205999,12.03,167.29599
FDA_nonc,FDA_nonc285,N(Cc1ccccc1)(CC#C)C,1,0,4,2.018008,3.24,159.23199
FDA_nonc,FDA_nonc286,O(C)c1ccc(OC)cc1C(O)C(N)C,4,2,4,1.1799001,64.709999,211.261
FDA_nonc,FDA_nonc287,O(C)c1n(nc(c1)C)-c1nc(cc(OC)n1)C,3,0,3,1.29634,62.060001,234.259
FDA_nonc,FDA_nonc288,O(C[C@@H](N)C)c1c(cccc1C)C,2,1,3,2.0294399,35.25,179.263
FDA_nonc,FDA_nonc289,O(C[C@@H](O)COC(=O)N)c1ccccc1OC,4,2,7,0.5302,91.010002,241.243
FDA_nonc,FDA_nonc290,O1CCNC(C)C1c1ccccc1,2,1,1,1.8315001,21.26,177.24699
FDA_nonc,FDA_nonc291,O1C[C@H](Cc2n(cnc2)C)[C@H](CC)C1=O,2,0,3,1.52097,44.119999,208.261
FDA_nonc,FDA_nonc292,O1[C@H](CO)[C@@H](O)C[C@@H]1n1c2N=CNC[C@@H](O)c2nc1,6,4,2,-0.98879999,112.13,268.27298
FDA_nonc,FDA_nonc293,O=C(Nc1c(cccc1C)C)[C@@H](N)C,2,2,3,1.5891401,55.119999,192.26199
FDA_nonc,FDA_nonc294,O=C1N(C)C(=O)C[C@@H]1c1ccccc1,2,0,1,1.1589,37.380001,189.21399
FDA_nonc,FDA_nonc295,O=C1N(CC)C(=O)N[C@@H]1c1ccccc1,2,1,2,1.3949,49.41,204.22899
FDA_nonc,FDA_nonc296,O=C1N2C([C@@H]3C[C@H](C2)CNC3)=CC=C1,2,1,0,0.50800002,32.34,190.246
FDA_nonc,FDA_nonc297,O=C1NC(=O)CN(C1)C[C@@H](N1CC(=O)NC(=O)C1)C,6,2,3,-2.7083001,98.82,268.27298
FDA_nonc,FDA_nonc298,O=C1NC(=O)NC(=O)C1(CC(C)C)CC=C,3,2,4,0.96100003,75.269997,224.25999
FDA_nonc,FDA_nonc299,O=C1NC(=O)NC(=O)C1(CCC(C)C)CC,3,2,4,1.1849999,75.269997,226.276
FDA_nonc,FDA_nonc300,O=C1NC(=O)NC(=O)C1([C@H](CC)C)CC=C,3,2,4,0.96100003,75.269997,224.25999
FDA_nonc,FDA_nonc301,O=C1NC(=O)NC(=O)C1([C@H](CCC)C)CC,3,2,4,1.1849999,75.269997,226.276
FDA_nonc,FDA_nonc302,O=C1c2c(cccc2)C(=O)C=C1C,2,0,0,2.0118999,34.139999,172.183
FDA_nonc,FDA_nonc303,OC(=O)CC[C@@H](NC(=O)C[C@H](NC(=O)C)C(O)=O)C(O)=O,8,8,11,-1.6,170.10001,304.255
FDA_nonc,FDA_nonc304,OC(=O)[C@@H](N)Cc1c2c([nH]c1)cccc2,3,4,3,1.12227,79.110001,204.22899
FDA_nonc,FDA_nonc305,Oc1cc(cc(O)c1)[C@@H](O)CNC(C)C,4,4,4,1.2247,72.720001,211.261
FDA_nonc,FDA_nonc306,Oc1cc(ccc1O)[C@@H](O)CNC(C)C,4,4,4,1.2247,72.720001,211.261
FDA_nonc,FDA_nonc307,Oc1cc2c([nH]cc2C[C@H](N)C(O)=O)cc1,4,5,3,0.82787001,99.339996,220.228
FDA_nonc,FDA_nonc308,S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(N)cc1,4,2,3,1.16802,97.970001,264.30899
FDA_nonc,FDA_nonc309,S(=O)(=O)(Nc1ncccc1)c1ccc(N)cc1,3,2,3,1.4646,85.080002,249.29399
FDA_nonc,FDA_nonc310,S(=O)(=O)(Nc1nccnc1OC)c1ccc(N)cc1,4,2,4,0.8682,107.2,280.30798
FDA_nonc,FDA_nonc311,S(=O)(=O)(Nc1oc(C)c(n1)C)c1ccc(N)cc1,3,2,3,1.67444,98.220001,267.30899
FDA_nonc,FDA_nonc312,S(=O)(=O)(Nc1onc(C)c1C)c1ccc(N)cc1,3,2,3,1.67444,98.220001,267.30899
FDA_nonc,FDA_nonc313,S=C1NC(=O)C([C@H](CCC)C)(CC)C(=O)N1,3,2,4,1.3499,90.290001,242.343
FDA_nonc,FDA_nonc314,n1c(N)c(N=Nc2ccccc2)ccc1N,3,2,2,2.6614001,89.650002,213.244
FDA_nonc,FDA_nonc315,s1c2c(cc1[C@@H](N(O)C(=O)N)C)cccc2,2,2,3,2.8276999,66.559998,236.295
FDA_nonc,FDA_nonc316,Clc1cc(Cl)ccc1Oc1ccc(Cl)cc1O,1,1,2,5.1447001,29.459999,289.54498
FDA_nonc,FDA_nonc317,Clc1cc(cc(Cl)c1N)[C@@H](O)CNC(C)(C)C,2,3,4,3.0926001,58.279999,277.19501
FDA_nonc,FDA_nonc318,Clc1ccc(cc1)-c1c(nc(nc1N)N)CC,2,2,2,2.5237701,77.82,248.717
FDA_nonc,FDA_nonc319,FC(F)(F)c1cc(N2C(=O)C(NC2=O)(C)C)ccc1[N+](=O)[O-],2,1,3,2.7599001,95.230003,317.22299
FDA_nonc,FDA_nonc320,FC(F)(F)c1cc(ccc1)C[C@@H](NCC)C,1,1,5,3.5573699,12.03,231.26099
FDA_nonc,FDA_nonc321,FC(F)(F)c1ccc(NC(=O)c2cnoc2C)cc1,2,1,4,3.5656199,55.130001,270.20999
FDA_nonc,FDA_nonc322,N(CC#C)[C@@H]1CCc2c1cccc2,1,1,3,1.992178,12.03,171.243
FDA_nonc,FDA_nonc323,N([C@H](Cc1ccccc1)C)CCC#N,2,1,6,2.1208539,35.82,188.274
FDA_nonc,FDA_nonc324,NC12CC3(CC(C1)(CC(C3)C2)C)C,1,1,0,2.6940999,26.02,179.30699
FDA_nonc,FDA_nonc325,N[C@@H](C)C12CC3CC(C1)CC(C2)C3,1,1,1,2.55,26.02,179.30699
FDA_nonc,FDA_nonc326,O(C(=O)N(C)C)c1cc([N+](C)(C)C)ccc1,1,0,4,1.9437,29.540001,223.29599
FDA_nonc,FDA_nonc327,O(C)c1ccc(OC)cc1[C@@H](O)CNC(=O)CN,5,3,7,-0.092399999,93.809998,254.286
FDA_nonc,FDA_nonc328,O(C[C@@](CCC)(COC(=O)N)C)C(=O)NC(C)C,2,2,10,2.0227001,90.650002,260.33398
FDA_nonc,FDA_nonc329,O1CCN(C)C(C)C1c1ccccc1,2,0,1,2.1737001,12.47,191.274
FDA_nonc,FDA_nonc330,O1[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](\N=C(\N)/N)C=C1C(O)=O,8,8,7,-3.7855,200.72,332.31299
FDA_nonc,FDA_nonc331,O1[C@H](C(=O)CC\C=C\C\C=C\C)[C@@H]1C(=O)N,3,1,7,1.1108,72.690002,223.27199
FDA_nonc,FDA_nonc332,O1[C@H](CNC1=O)COc1cc(cc(c1)C)C,2,1,3,1.79064,47.560001,221.256
FDA_nonc,FDA_nonc333,O1[C@](O)(CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1CO,11,8,5,-5.3955998,189.53,342.297
FDA_nonc,FDA_nonc334,O1c2c(OC1)cc1N(N=C(C(O)=O)C(=O)c1c2)CC,6,2,2,0.87849998,88.43,262.22101
FDA_nonc,FDA_nonc335,O=C1N(C)C(=O)C[C@]1(C)c1ccccc1,2,0,1,1.3329999,37.380001,203.241
FDA_nonc,FDA_nonc336,O=C1N(C)C(=O)NC(=O)[C@]1(C)C=1CCCCC=1,3,1,1,1.2013,66.480003,236.271
FDA_nonc,FDA_nonc337,O=C1N(O)C(=CC(=C1)C)C1CCCCC1,2,1,1,2.6283,40.540001,207.27299
FDA_nonc,FDA_nonc338,O=C1N=C(Nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)C1=C)N,5,4,2,-0.6706,125.76,277.284
FDA_nonc,FDA_nonc339,O=C1NC(=O)NC(=O)C1(CC)c1ccccc1,3,2,2,0.70039999,75.269997,232.239
FDA_nonc,FDA_nonc340,O=C1NC(=O)NC(=O)C1([C@H](CCC)C)CC=C,3,2,5,1.3511,75.269997,238.28699
FDA_nonc,FDA_nonc341,O=C1NC(C)=C(C=C1C#N)c1ccncc1,4,2,2,1.3923841,65.779999,211.224
FDA_nonc,FDA_nonc342,O=C1NCNC(=O)C1(CC)c1ccccc1,2,2,2,0.53789997,58.200001,218.256
FDA_nonc,FDA_nonc343,Oc1c(cccc1C(C)C)C(C)C,1,1,2,3.6389999,20.23,178.27499
FDA_nonc,FDA_nonc344,Oc1cc(cc(O)c1)[C@@H](O)CNC(C)(C)C,4,4,4,1.6148,72.720001,225.28799
FDA_nonc,FDA_nonc345,Oc1ccc(nc1CO)[C@@H](O)CNC(C)(C)C,5,4,5,1.0628999,85.610001,240.30299
FDA_nonc,FDA_nonc346,S(=O)(=O)(NC(=O)NCCCC)c1ccc(cc1)C,3,2,7,1.78302,75.269997,270.353
FDA_nonc,FDA_nonc347,S(=O)(=O)(NC1=NC(=O)N(C=C1)CC)c1ccc(N)cc1,4,2,4,0.91479999,104.86,294.33499
FDA_nonc,FDA_nonc348,S(=O)(=O)(Nc1ccc(cc1)[C@@H](O)CNC(C)C)C,4,3,6,1.1849999,78.43,272.36899
FDA_nonc,FDA_nonc349,S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(N)cc1,4,2,5,0.8768,116.43,310.33398
FDA_nonc,FDA_nonc350,S(=O)(=O)(Nc1ncnc(OC)c1OC)c1ccc(N)cc1,5,2,5,0.8768,116.43,310.33398
FDA_nonc,FDA_nonc351,S(C)c1ccc(cc1)C(=O)C=1NC(=O)NC=1C,2,2,3,2.1355,58.200001,248.306
FDA_nonc,FDA_nonc352,S(CCC)c1cc2[nH]c(nc2cc1)NC(OC)=O,3,3,6,3.2433,67.010002,265.33701
FDA_nonc,FDA_nonc353,S(CC\N=C\N)C=1C[C@H]2N(C=1C(O)=O)C(=O)[C@@H]2[C@H](O)C,5,4,6,-0.38569999,116.22,299.35098
FDA_nonc,FDA_nonc354,S(OCCCCCCCCCCCC)(O)(=O)=O,4,3,12,3.161,63.599998,266.40201
FDA_nonc,FDA_nonc355,S(OC[C@]12OC(O[C@H]1[C@@H]1OC(O[C@@H]1CO2)(C)C)(C)C)(=O)(=O)N,8,1,3,-0.39539999,115.54,339.36499
FDA_nonc,FDA_nonc356,S=C1NC(=O)C([C@H](CCC)C)(CC=C)C(=O)N1,3,2,5,1.516,90.290001,254.354
FDA_nonc,FDA_nonc357,n1c(N)c2nc(-c3ccccc3)c(nc2nc1N)N,4,3,1,0.83340001,129.62,253.269
FDA_nonc,FDA_nonc358,o1nc(cc1C)C(=O)NNCc1ccccc1,3,2,5,1.68402,67.160004,231.25499
FDA_nonc,FDA_nonc359,s1c([N+](=O)[O-])cnc1NC(=O)c1ccccc1OC(=O)C,3,1,6,2.2289,114.11,307.28601
FDA_nonc,FDA_nonc360,s1c2S(=O)(=O)N(C[C@H](NCC)c2cc1S(=O)(=O)N)CCCOC,6,2,7,0.1824,118.8,383.51401
FDA_nonc,FDA_nonc361,s1c[n+](Cc2cnc(nc2N)C)c(C)c1CCO,3,2,4,0.87410998,75.910004,265.36099
FDA_nonc,FDA_nonc362,s1cc(nc1CN(C)C)CSCCN\C(\NC)=C\[N+](=O)[O-],2,2,10,1.8552999,86.010002,331.465
FDA_nonc,FDA_nonc363,Clc1c(Cc2c(O)c(Cl)cc(Cl)c2Cl)c(O)c(Cl)cc1Cl,2,2,2,6.6089702,40.459999,406.90698
FDA_nonc,FDA_nonc364,Clc1c(Cl)c(OCC(O)=O)ccc1C(=O)C(CC)=C,4,2,6,3.6057,63.599998,303.14099
FDA_nonc,FDA_nonc365,Clc1cc(N)ccc1C(OCCN(CC)CC)=O,2,1,7,2.4208,55.560001,270.75998
FDA_nonc,FDA_nonc366,Clc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(Cl)ccc1O,2,2,4,3.8594999,95.150002,327.12299
FDA_nonc,FDA_nonc367,Clc1cc(ccc1)C(=O)[C@@H](NC(C)(C)C)C,2,1,4,3.2993,29.1,239.74599
FDA_nonc,FDA_nonc368,Clc1ccc(cc1)C(=O)NCCN1CCOCC1,3,1,5,1.402,41.57,268.74399
FDA_nonc,FDA_nonc369,Clc1ccccc1[C@]1(NC)CCCCC1=O,2,1,2,3.2093,29.1,237.73
FDA_nonc,FDA_nonc370,Clc1sc2c(S(=O)(=O)N(C)\C(=C(\O)/Nc3ncccc3)\C2=O)c1,5,3,2,2.4525001,99.599998,371.82501
FDA_nonc,FDA_nonc371,FC(F)(F)c1cc(Nc2ncccc2C(O)=O)ccc1,3,3,4,3.8536999,62.220001,282.22098
FDA_nonc,FDA_nonc372,Fc1cc(F)ccc1-c1cc(C(O)=O)c(O)cc1,3,3,2,3.0355999,57.529999,250.2
FDA_nonc,FDA_nonc373,N([C@H](Cc1ccccc1)C)(CC#C)C,1,0,5,2.1825781,3.24,187.286
FDA_nonc,FDA_nonc374,N1CCN=C1[C@@H]1CCCc2c1cccc2,1,1,1,2.10817,24.389999,200.28499
FDA_nonc,FDA_nonc375,O(C(=O)c1ccc(N)cc1)CCN(CC)CC,2,1,7,1.7674,55.560001,236.315
FDA_nonc,FDA_nonc376,O(C)c1cc2c([nH]cc2CCNC(=O)C)cc1,2,2,5,1.85507,54.119999,232.28299
FDA_nonc,FDA_nonc377,O(C[C@H](NC(=O)C)C(=O)NCc1ccccc1)C,3,2,8,0.72030002,67.43,250.29799
FDA_nonc,FDA_nonc378,O(Cc1ccccc1)c1ccc(O)cc1,2,1,3,3.2376001,29.459999,200.237
FDA_nonc,FDA_nonc379,O1CCNC[C@@H]1COc1ccccc1OCC,4,1,5,1.4525,39.720001,237.299
FDA_nonc,FDA_nonc380,O=C(N(CC)c1ccccc1C)\C=C\C,1,0,4,2.9240201,20.309999,203.28499
FDA_nonc,FDA_nonc381,O=C(NCCN(CC)CC)c1ccc(N)cc1,2,2,7,1.3404,58.360001,235.33099
FDA_nonc,FDA_nonc382,O=C(Nc1ccccc1C)[C@@H](NCCC)C,2,2,6,2.32162,41.130001,220.31599
FDA_nonc,FDA_nonc383,O=C([C@@H](N(CC)CC)C)c1ccccc1,2,0,5,2.5996001,20.309999,205.30099
FDA_nonc,FDA_nonc384,O=C1N(C)C(=O)N(c2ncn(c12)C[C@@H](O)CN(CCO)C)C,6,2,6,-0.92369998,102.14,311.34198
FDA_nonc,FDA_nonc385,O=C1N(C)C(=O)NC(=O)[C@]1(CC)c1ccccc1,3,1,2,1.0426,66.480003,246.26599
FDA_nonc,FDA_nonc386,O=C1N(CCCCC(=O)C)C(=O)N(c2ncn(c12)C)C,4,0,5,1.5506001,75.510002,278.31198
FDA_nonc,FDA_nonc387,O=C1N(N(C)C(C)=C1N(C)C)c1ccccc1,1,0,2,1.6731,26.790001,231.299
FDA_nonc,FDA_nonc388,O=C1N=C(Nc2n(cnc12)COCCOC(=O)[C@@H](N)C(C)C)N,6,3,8,-0.46950001,146.85001,324.341
FDA_nonc,FDA_nonc389,O=C1NC(=O)CC[C@@H]1N1C(=O)c2c(cccc2)C1=O,4,1,1,0.087800004,83.550003,258.233
FDA_nonc,FDA_nonc390,O=C1NC(=O)CC[C@@]1(CC)c1ccc(N)cc1,2,2,2,1.3532,72.190002,232.28299
FDA_nonc,FDA_nonc391,O=C1NC(=O)CC[C@@]1(CC)c1ccccc1,2,1,2,1.771,46.169998,217.26799
FDA_nonc,FDA_nonc392,O=C1NC(=O)NC(=O)C1(CC)C=1CCCCCC=1,3,2,2,1.6393,75.269997,250.29799
FDA_nonc,FDA_nonc393,OC(=O)[C@H](C)c1ccc(cc1)CC(C)C,2,2,4,3.0731699,37.299999,206.28499
FDA_nonc,FDA_nonc394,Oc1cc(ccc1O)C(O)C(NC(C)C)CC,4,4,5,2.0033,72.720001,239.31499
FDA_nonc,FDA_nonc395,Oc1ccc(cc1CO)[C@@H](O)CNC(C)(C)C,4,4,5,1.6679,72.720001,239.31499
FDA_nonc,FDA_nonc396,P(OCOc1c(cccc1C(C)C)C(C)C)(O)(O)=O,5,3,6,2.3088,75.989998,288.28
FDA_nonc,FDA_nonc397,P(OC[C@H](N)C(O)=O)(OC[C@H](OC(=O)CCC)COC(=O)CC)(O)=O,9,5,15,-0.8732,171.67999,385.306
FDA_nonc,FDA_nonc398,S(=O)(=O)(Nc1ncc(OCCOC)cn1)c1ccccc1,6,1,7,1.3026,90.410004,309.34601
FDA_nonc,FDA_nonc399,S(Cc1oc(cc1)CN(C)C)CCN\C(\NC)=C\[N+](=O)[O-],1,2,10,1.9918,86.260002,314.41
FDA_nonc,FDA_nonc400,S1[C@H]2N(C(C(O)=O)=C(C1)COC(=O)C)C(=O)[C@H]2NC(=O)CC#N,6,3,8,-0.79821599,136.8,339.328
FDA_nonc,FDA_nonc401,S\1[C@H](N2CCCCC2)C(=O)N(C)/C/1=C\C(OCC)=O,3,0,4,1.4081,49.849998,284.38
FDA_nonc,FDA_nonc402,[nH]1cc(nc1)[C@@H](C)c1cccc(C)c1C,2,2,2,3.17834,28.68,200.28499
FDA_nonc,FDA_nonc403,n1c2c(ncc1)cc1[C@@H]3C[C@H](c1c2)CNC3,3,1,0,1.8039,37.810001,211.26799
FDA_nonc,FDA_nonc404,n1c2cc(N)ccc2cc2c1cc(N)cc2,1,2,0,2.5524001,64.93,209.252
FDA_nonc,FDA_nonc405,s1c2c(S(=O)(=O)N(C)\C(=C(/O)\Nc3ncccc3)\C2=O)cc1,5,3,2,1.7991,99.599998,337.38
FDA_nonc,FDA_nonc406,s1cc(C)c(\N=C(/O)\[C@@H](NCCC)C)c1C(OC)=O,4,2,7,2.8192201,70.919998,284.38
FDA_nonc,FDA_nonc407,s1cc(nc1N)/C(=N/OC)/C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(O)=O,6,4,6,-0.55580002,147.21001,383.409
FDA_nonc,FDA_nonc408,s1cc(nc1[NH3+])/C(=N/OC(C(O)=O)(C)C)/C(=O)N[C@H]1[C@@H](N(S(=O)(=O)[O-])C1=O)C,6,3,8,-2.2239001,200.03999,435.43799
FDA_nonc,FDA_nonc409,s1nc(N2CCOCC2)c(OC[C@@H](O)CNC(C)(C)C)n1,5,2,7,0.5025,79.739998,316.42599
FDA_nonc,FDA_nonc410,Brc1cc(Br)cc(CN(C)C2CCCCC2)c1N,1,1,3,4.8246999,29.26,376.13599
FDA_nonc,FDA_nonc411,Brc1cc(/C(/O)=N/CCN(CC)CC)c(OC)cc1N,4,2,7,2.6863,71.080002,344.25299
FDA_nonc,FDA_nonc412,Brc1cc2c(NC(=O)CN=C2c2ncccc2)cc1,3,1,1,2.6336,54.349998,316.15799
FDA_nonc,FDA_nonc413,ClC(Cl)C(=O)N(C)c1ccc(OC(=O)c2occc2)cc1,2,0,6,3.2653,59.75,328.151
FDA_nonc,FDA_nonc414,Clc1c(Nc2ccccc2C(O)=O)c(Cl)ccc1C,2,3,3,4.7436199,49.330002,296.15298
FDA_nonc,FDA_nonc415,Clc1cc(C(=O)NCCN(CC)CC)c(OC)cc1N,3,2,8,2.0023999,67.589996,299.802
FDA_nonc,FDA_nonc416,Clc1cc(Cl)ccc1[C@H]1S\C(\SC1)=C(\n1ccnc1)/C#N,2,0,3,5.156384,41.610001,354.285
FDA_nonc,FDA_nonc417,Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)C1C2CC(C1)C=C2,4,3,2,1.2295001,118.36,389.884
FDA_nonc,FDA_nonc418,Clc1cc2c(NC(O[C@]2(C#CC2CC2)C(F)(F)F)=O)cc1,1,1,3,4.3846078,38.330002,315.67798
FDA_nonc,FDA_nonc419,Clc1ccc(cc1OC[C@@H](O)CNC(C)(C)C)C,3,2,6,2.7762201,41.490002,271.78799
FDA_nonc,FDA_nonc420,Clc1ccc(cc1S(=O)(=O)N)[C@]1(O)NC(=O)c2c1cccc2,4,3,2,1.2357,109.49,338.771
FDA_nonc,FDA_nonc421,Clc1cccc(Cl)c1Nc1ccccc1CC(O)=O,2,3,4,4.3640699,49.330002,296.15298
FDA_nonc,FDA_nonc422,Clc1ccccc1CN1CCc2sccc2C1,1,0,2,4.4925699,3.24,263.79199
FDA_nonc,FDA_nonc423,Clc1ccccc1[C@@H](C(Cl)Cl)c1ccc(Cl)cc1,0,0,3,5.9289999,0,320.04599
FDA_nonc,FDA_nonc424,FC(F)(F)c1cc([N+](=O)[O-])c(cc1)C(=O)C1C(=O)CCCC1=O,3,0,4,3.0460999,97.029999,329.22998
FDA_nonc,FDA_nonc425,N1CCN=C1Cc1c2c(ccc1)cccc2,1,1,2,2.38397,24.389999,210.28
FDA_nonc,FDA_nonc426,O(C(=O)C)CC(CCn1c2nc(ncc2nc1)N)COC(=O)C,5,1,9,0.80739999,122.22,321.33701
FDA_nonc,FDA_nonc427,O(C(=O)CCC(OCC[N+](C)(C)C)=O)CC[N+](C)(C)C,2,0,11,0.26539999,52.599998,290.40399
FDA_nonc,FDA_nonc428,O(C(=O)N(CC)C)c1cc(ccc1)[C@@H](N(C)C)C,2,0,6,2.8552001,32.779999,250.342
FDA_nonc,FDA_nonc429,O(C(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)Cc1ccccc1)C,5,4,9,-0.31112999,118.72,294.30701
FDA_nonc,FDA_nonc430,O(C(=O)[C@@H]([C@@H]1NCCCC1)c1ccccc1)C,2,1,4,2.0853,38.330002,233.31099
FDA_nonc,FDA_nonc431,O(C(=O)c1ccccc1O)c1ccccc1C(O)=O,4,3,4,2.3096001,83.830002,258.229
FDA_nonc,FDA_nonc432,O(C(=O)c1n(cnc1)[C@H](C)c1ccccc1)CC,2,0,5,2.7646,44.119999,244.29399
FDA_nonc,FDA_nonc433,O(C)c1c(OC)cc(cc1OC)Cc1cnc(nc1N)N,5,2,5,1.25757,105.51,290.323
FDA_nonc,FDA_nonc434,O(C)c1cc(O)c(cc1)C(=O)c1ccccc1,3,1,3,2.6317999,46.529999,228.24699
FDA_nonc,FDA_nonc435,O(C)c1cc2c(cc(cc2)[C@H](C(O)=O)C)cc1,3,2,3,3.0365,46.529999,230.263
FDA_nonc,FDA_nonc436,O(CC=1NCCN=1)c1cc(ccc1C(C)C)C,2,1,4,2.49892,33.619999,232.327
FDA_nonc,FDA_nonc437,O(CCCCCCCCCCCC)CCO,2,1,13,3.9161999,29.459999,230.392
FDA_nonc,FDA_nonc438,O(C[C@@H](O)CNC(C)C)c1c2c([nH]cc2)ccc1,3,3,6,1.9056,57.279999,248.32599
FDA_nonc,FDA_nonc439,O(C[C@@H](O)CNC(C)C)c1ccc(NC(=O)C)cc1,4,3,8,1.3827,70.589996,266.341
FDA_nonc,FDA_nonc440,O(C[C@@H](O)CNC(C)C)c1ccc(cc1)CC(=O)N,4,3,8,0.45207,84.580002,266.341
FDA_nonc,FDA_nonc441,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,9,5,2,-2.9256001,129.50999,332.353
FDA_nonc,FDA_nonc442,O1c2c(cc3c(oc(c3)C)c2C)C(=CC1=O)C,1,0,0,3.3719399,39.439999,228.24699
FDA_nonc,FDA_nonc443,O1c2cc(ccc2OC1)\C=C\[C@@H](O)C(C)(C)C,3,1,3,2.8355,38.689999,234.295
FDA_nonc,FDA_nonc444,O=C(C(C)(C)c1cccnc1)c1cccnc1,3,0,3,2.6371,42.849998,226.27899
FDA_nonc,FDA_nonc445,O=C(C(C)C)c1c2n(nc1C(C)C)C=CC=C2,2,0,3,3.3427,34.889999,230.31099
FDA_nonc,FDA_nonc446,O=C(N)c1cc2c3C[C@H](NC)CCc3[nH]c2cc1,2,3,2,1.3434401,70.910004,243.31
FDA_nonc,FDA_nonc447,O=C(Nc1c(cccc1C)C)CN(CC)CC,2,1,6,2.58374,32.34,234.343
FDA_nonc,FDA_nonc448,O=C(Nc1ccccc1)CCCCCCC(=O)NO,3,3,10,2.4711001,78.43,264.32498
FDA_nonc,FDA_nonc449,O=C1N(C)C(=O)NC(=O)C1(C(C#CCC)C)CC=C,3,1,5,1.306608,66.480003,262.30899
FDA_nonc,FDA_nonc450,O=C1N=C(Nc2n(cnc12)COC(COC(=O)[C@@H](N)C(C)C)CO)N,7,4,9,-1.1086,167.08,354.367
FDA_nonc,FDA_nonc451,O=C1NN=C([C@@H](C1)C)c1ccc(N\N=C(\C#N)/C#N)cc1,5,2,5,1.361768,113.43,280.29099
FDA_nonc,FDA_nonc452,OC[C@H]1C[C@@H](n2c3nc(nc(NC4CC4)c3nc2)N)C=C1,4,3,4,1.1878,101.88,286.33899
FDA_nonc,FDA_nonc453,OCc1cc2CC[C@@H](Nc2cc1[N+](=O)[O-])CNC(C)C,2,3,5,2.0781701,90.110001,279.34
FDA_nonc,FDA_nonc454,Oc1c([N+](=O)[O-])cc(cc1O)C(=O)c1ccc(cc1)C,3,2,3,2.5454199,103.35,273.24399
FDA_nonc,FDA_nonc455,Oc1c([N+](=O)[O-])cc(cc1O)\C=C(\C(=O)N(CC)CC)/C#N,4,2,7,1.781384,130.38,305.29001
FDA_nonc,FDA_nonc456,Oc1cc(ccc1)[C@@H]([C@H](CN(C)C)C)CC,2,1,5,3.0834999,23.469999,221.34399
FDA_nonc,FDA_nonc457,Oc1ccc(N=Nc2cc(C(O)=O)c(O)cc2)cc1C(O)=O,8,6,4,2.9096,139.78,302.242
FDA_nonc,FDA_nonc458,S(=O)(=O)(NC(=O)NN1CCCCCC1)c1ccc(cc1)C,4,2,5,1.7739201,78.510002,311.40601
FDA_nonc,FDA_nonc459,S(=O)(=O)(NC)Cc1cc2c([nH]cc2CCN(C)C)cc1,3,2,6,1.58757,65.199997,295.40698
FDA_nonc,FDA_nonc460,S(=O)(=O)(c1ccc(NCS(O)=O)cc1)c1ccc(NCS(O)=O)cc1,6,4,8,0.57020003,171.22,404.48801
FDA_nonc,FDA_nonc461,S(OCCCCCCCCCCCCCC)(O)(=O)=O,4,3,14,3.9412,63.599998,294.45599
FDA_nonc,FDA_nonc462,n1c2c(c3n(cnc3c1N)CC(C)C)cccc2,2,1,2,3.0890999,56.73,240.31
FDA_nonc,FDA_nonc463,o1c(ccc1\C=N\N1CC(=O)NC1=O)-c1ccc([N+](=O)[O-])cc1,3,1,4,1.7405,120.73,314.25699
FDA_nonc,FDA_nonc464,s1c(ccc1[C@H](C(O)=O)C)C(=O)c1ccccc1,3,2,4,3.1672001,54.369999,260.31299
FDA_nonc,FDA_nonc465,s1c(cnc1NC(=O)C=1N(S(=O)(=O)c2c(cccc2)C=1O)C)C,5,2,3,1.95092,99.599998,351.40698
FDA_nonc,FDA_nonc466,s1c(nnc1SCC=1CS[C@H]2N(C=1C(O)=O)C(=O)[C@H]2NC(=O)Cn1nnnc1)C,9,3,8,-0.36967999,156.09,454.51599
FDA_nonc,FDA_nonc467,s1c2cc(O)ccc2nc1-c1cc(F)c(NC)cc1,2,2,2,3.8497,45.150002,274.319
FDA_nonc,FDA_nonc468,s1cc(nc1N)/C(=N/O)/C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O,7,5,6,-0.1718,158.21001,395.41998
FDA_nonc,FDA_nonc469,s1cccc1C(=O)c1ccc(cc1)[C@H](C(O)=O)C,3,2,4,3.1672001,54.369999,260.31299
FDA_nonc,FDA_nonc470,Brc1sc2-n3c(nnc3C)CN=C(c2c1)c1ccccc1Cl,3,0,1,4.6705198,43.07,393.69598
FDA_nonc,FDA_nonc471,ClC=1CS[C@H]2N(C=1C(O)=O)C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1,5,4,5,0.71679997,112.73,367.81299
FDA_nonc,FDA_nonc472,Clc1cc2NC(=NS(=O)(=O)c2cc1S(=O)(=O)N)CSCc1ccccc1,5,2,5,2.6998999,118.69,431.94501
FDA_nonc,FDA_nonc473,Clc1cc2c(NC(=O)[C@H](O)N=C2c2ccccc2)cc1,3,2,1,2.4479001,61.689999,286.71799
FDA_nonc,FDA_nonc474,Clc1cc2c3c([nH]c2cc1)cc(cc3)[C@H](C(O)=O)C,2,3,2,4.1626,53.09,273.71899
FDA_nonc,FDA_nonc475,Clc1cccc(F)c1Nc1ccc(cc1CC(O)=O)C,2,3,4,4.1581898,49.330002,293.72501
FDA_nonc,FDA_nonc476,Clc1ccccc1C1=NCC(=O)Nc2c1cc(Cl)cc2,2,1,1,3.7829001,41.459999,305.164
FDA_nonc,FDA_nonc477,Clc1ccccc1C1=NCC(=O)Nc2c1cc([N+](=O)[O-])cc2,2,1,2,3.0376999,87.279999,315.716
FDA_nonc,FDA_nonc478,Clc1ccccc1C1=N[C@@H](O)C(=O)Nc2c1cc(Cl)cc2,3,2,1,3.1013,61.689999,321.16299
FDA_nonc,FDA_nonc479,FC(F)(F)c1ccc(cc1)/C(=N/OCCN)/CCCCOC,3,1,10,3.513,56.84,318.33899
FDA_nonc,FDA_nonc480,FC1=CN([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)C(=O)N=C1NC(OCCCCC)=O,6,3,8,1.0144,120.69,359.354
FDA_nonc,FDA_nonc481,Fc1cc(ccc1-c1ccccc1)[C@H](C(O)=O)C,2,2,3,3.6808,37.299999,244.265
FDA_nonc,FDA_nonc482,Fc1cc2c(-n3c(CN(C)C2=O)c(nc3)C(OCC)=O)cc1,3,0,3,2.0401001,64.43,303.293
FDA_nonc,FDA_nonc483,Fc1cc2c(nc1N1CCNCC1)N(C=C(C(O)=O)C2=O)CC,5,3,3,0.6214,85.769997,320.32401
FDA_nonc,FDA_nonc484,Fc1ccc(cc1)CNc1nc(N)c(NC(OCC)=O)cc1,2,3,7,3.2498,89.269997,304.32498
FDA_nonc,FDA_nonc485,Ic1cc(cc(I)c1Oc1cc(I)c(O)c(I)c1)C[C@@H](N)C(O)=O,4,4,5,4.5572701,92.779999,776.87201
FDA_nonc,FDA_nonc486,Ic1cc(cc(I)c1Oc1cc(I)c(O)c(I)c1)C[C@H](N)C(O)=O,4,4,5,4.5572701,92.779999,776.87201
FDA_nonc,FDA_nonc487,Ic1cc(cc(I)c1Oc1cc(I)c(O)cc1)C[C@H](N)C(O)=O,4,4,5,3.9526701,92.779999,650.97601
FDA_nonc,FDA_nonc488,N(CC)C1C2CC(CC2)C1c1ccccc1,1,1,3,3.1782,12.03,215.34
FDA_nonc,FDA_nonc489,O(C(=O)C1(CCN(CC1)C)c1ccccc1)CC,2,0,4,2.2131,29.540001,247.338
FDA_nonc,FDA_nonc490,O(C(=O)NC)c1cc2c(N([C@H]3N(CC[C@@]23C)C)C)cc1,2,1,3,1.7739,44.810001,275.35199
FDA_nonc,FDA_nonc491,O(C(=O)c1ccc(NCCCC)cc1)CCN(C)C,2,1,9,2.6170001,41.57,264.36899
FDA_nonc,FDA_nonc492,O(C)c1cc(N[C@H](CCCN)C)c2ncccc2c1,3,2,6,2.7827001,60.169998,259.353
FDA_nonc,FDA_nonc493,O(C)c1cc2c(cc(cc2)CCC(=O)C)cc1,2,0,4,3.3699701,26.299999,228.291
FDA_nonc,FDA_nonc494,O(C)c1cc2c(cc1)cccc2CCNC(=O)C,2,1,5,2.5269699,38.330002,243.306
FDA_nonc,FDA_nonc495,O(CC=C)c1ccccc1OC[C@@H](O)CNC(C)C,4,2,9,1.9891,50.720001,265.353
FDA_nonc,FDA_nonc496,O(C[C@@H](O)CNC(C)C)c1ccc(cc1)CCOC,4,2,9,1.61317,50.720001,267.36899
FDA_nonc,FDA_nonc497,O(C[C@@H](O)CNC(C)C)c1ccccc1CC=C,3,2,8,2.15277,41.490002,249.35399
FDA_nonc,FDA_nonc498,O(c1cc(ccc1)[C@H](C(O)=O)C)c1ccccc1,2,2,4,3.6670001,46.529999,242.27399
FDA_nonc,FDA_nonc499,O1C2(CCN(CC2)CCc2ccccc2)CN=C1O,3,1,3,2.00787,45.060001,260.33701
FDA_nonc,FDA_nonc500,O1CCc2c1cccc2[C@@H]1C[C@H]1C\N=C(/O)\CC,3,1,4,3.09147,41.82,245.32199
FDA_nonc,FDA_nonc501,O1[C@@H](COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1N1C=CC(=O)NC1=O,6,1,8,-0.7967,137.53999,370.314
FDA_nonc,FDA_nonc502,O1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1n1c2nc(nc(N)c2nc1)-n1ncc(c1)C(=O)NC,9,5,5,-2.3392,186.46001,390.35999
FDA_nonc,FDA_nonc503,O=C(N(CC)CC)C1(C[C@H]1CN)c1ccccc1,2,1,6,1.7714,46.330002,246.35399
FDA_nonc,FDA_nonc504,O=C(N(CC)CC)[C@@]1(C[C@@H]1CN)c1ccccc1,2,1,6,1.7714,46.330002,246.35399
FDA_nonc,FDA_nonc505,O=C(N)N1c2c(C=Cc3c1cccc3)cccc2,1,1,1,3.3872001,46.330002,236.274
FDA_nonc,FDA_nonc506,O=C(N[C@@H](C(C)(C)C)C(=O)NC)[C@@H]([C@H](O)C(=O)NO)CC(C)C,5,5,11,-0.20810001,127.76,331.41299
FDA_nonc,FDA_nonc507,O=C(N[C@H](Cc1ccccc1)C)[C@@H](N)CCCCN,3,3,9,1.19007,81.139999,263.38501
FDA_nonc,FDA_nonc508,O=C(Nc1c(cccc1C)C)[C@H]1N(CCCC1)C,2,1,3,2.7262399,32.34,246.35399
FDA_nonc,FDA_nonc509,O=C(c1cccc(CC(=O)N)c1N)c1ccccc1,2,2,4,1.52757,86.18,254.289
FDA_nonc,FDA_nonc510,O=C1C=2N3C[C@@H]4N[C@@H]4[C@]3(OC)[C@@H](C=2C(=O)C(N)=C1C)COC(=O)N,5,3,4,-1.6512001,146.89,334.332
FDA_nonc,FDA_nonc511,O=C1CCCC1Cc1ccc(cc1)C(C(O)=O)C,3,2,4,2.78637,54.369999,246.306
FDA_nonc,FDA_nonc512,O=C1Cc2c(N(c3c1cccc3)C(=O)N)cccc2,2,1,1,2.64217,63.400002,252.27299
FDA_nonc,FDA_nonc513,O=C1NC(=O)NC1(c1ccccc1)c1ccccc1,2,2,2,2.0811,58.200001,252.27299
FDA_nonc,FDA_nonc514,O=C1Nc2c(cc([N+](=O)[O-])cc2)C(=NC1)c1ccccc1,2,1,2,2.3843,87.279999,281.271
FDA_nonc,FDA_nonc515,O=C1Nc2c(nccc2C)N(c2ncccc12)C1CC1,3,1,1,2.6512201,58.119999,266.30399
FDA_nonc,FDA_nonc516,O=C1c2c(cccc2)C(=O)C1c1ccccc1,2,0,1,2.8494,34.139999,222.243
FDA_nonc,FDA_nonc517,OC(=O)Cc1n(C)c(cc1)C(=O)c1ccc(cc1)C,3,2,4,2.5507901,59.299999,257.289
FDA_nonc,FDA_nonc518,OC(=O)[C@@H]1CCn2c1ccc2C(=O)c1ccccc1,3,2,3,2.5574,59.299999,255.27299
FDA_nonc,FDA_nonc519,OC(=O)c1ccccc1Nc1cccc(C)c1C,2,3,3,3.74524,49.330002,241.28999
FDA_nonc,FDA_nonc520,O[C@H]1[C@@H](C(NC(=O)C)C(CC)CC)[C@H](\N=C(\N)/N)C[C@@H]1C(O)=O,5,6,8,-0.34909999,151.03,328.41299
FDA_nonc,FDA_nonc521,Oc1cc(ccc1)C1(CCN(CC1)C)C(=O)CC,3,1,3,2.3347001,40.540001,247.338
FDA_nonc,FDA_nonc522,S(=O)(=O)(N)c1cc(C(=O)NC[C@@H]2N(CCC2)CC)c(OC)cc1,5,2,7,0.55669999,101.73,341.43201
FDA_nonc,FDA_nonc523,S(=O)(=O)(N)c1cc2S(=O)(=O)N[C@H](Nc2cc1C(F)(F)F)Cc1ccccc1,4,3,4,1.93687,118.36,421.41998
FDA_nonc,FDA_nonc524,S(=O)(=O)(NC(=O)NN1C[C@H]2[C@H](CCC2)C1)c1ccc(cc1)C,4,2,5,1.62982,78.510002,323.41699
FDA_nonc,FDA_nonc525,S(=O)(=O)(Nc1n(ncc1)-c1ccccc1)c1ccc(N)cc1,3,2,4,2.2553,90.010002,314.36899
FDA_nonc,FDA_nonc526,S(=O)(C(c1ccccc1)c1ccccc1)CC(=O)N,2,1,5,2.1055,79.370003,273.35599
FDA_nonc,FDA_nonc527,S1(=O)(=O)N(C)C(C(=O)Nc2ncccc2)=C(O)c2c1cccc2,5,2,3,1.581,99.599998,331.35199
FDA_nonc,FDA_nonc528,S1[C@H]2N(C(C(O)=O)=C(C1)CSc1nnnn1C)C(=O)[C@@]2(OC)NC(=O)CSCC#N,9,3,11,-0.36911601,163.33,471.543
FDA_nonc,FDA_nonc529,S1[C@H]2N([C@@H](C(O)=O)C1(C)C)C(=O)[C@H]2NC(=O)C1(N)CCCCC1,5,4,4,0.27970001,112.73,341.43201
FDA_nonc,FDA_nonc530,S1[C@H]2N([C@@H](C(O)=O)C1(C)C)C(=O)[C@H]2NC(=O)[C@H](C(O)=O)c1ccsc1,6,5,6,0.54799998,124.01,384.43298
FDA_nonc,FDA_nonc531,[N+]1(CCCC1)(CCCCC[N+]1(CCCC1)C)C,0,0,6,2.6375,0,240.435
FDA_nonc,FDA_nonc532,[nH]1cc(c2cc(ccc12)Cn1ncnc1)CCN(C)C,3,1,5,2.17817,49.740002,269.35199
FDA_nonc,FDA_nonc533,s1c(ccc1C(=O)N)-c1nc(sc1)SC[C@@H](O)CNC(C)(C)C,4,3,8,2.8116,88.239998,371.54999
FDA_nonc,FDA_nonc534,s1cc(nc1N)/C(=C/CC(O)=O)/C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(O)=O,7,6,7,-0.0482,162.92,410.431
FDA_nonc,FDA_nonc535,s1cc(nc1N)/C(=N/OC)/C(=O)N[C@H]1[C@H]2SCC(COC)=C(N2C1=O)C(O)=O,7,4,8,-0.53920001,156.44,427.46201
FDA_nonc,FDA_nonc536,Brc1ccc(OC)c(C(=O)NC[C@H]2N(CCC2)CC)c1OC,4,1,7,2.6803999,50.799999,371.27499
FDA_nonc,FDA_nonc537,Brc1ccc(cc1)[C@H](CCN(C)C)c1ncccc1,2,0,5,3.9277,16.129999,319.246
FDA_nonc,FDA_nonc538,Clc1c2c(cc(O)c1O)[C@@H](CNCC2)c1ccc(O)cc1,4,4,1,2.73437,72.720001,305.76099
FDA_nonc,FDA_nonc539,Clc1cc(Cl)ccc1[C@@H](OCc1ccsc1Cl)Cn1ccnc1,2,0,6,6.4912,27.049999,387.71799
FDA_nonc,FDA_nonc540,Clc1cc(N2CCN(CC2)CCc2n[nH]c(c2)C)ccc1,3,2,4,2.7361901,35.16,304.82498
FDA_nonc,FDA_nonc541,Clc1cc2N(C(=O)CC(=O)N(c2cc1)C)c1ccccc1,2,0,1,3.3712001,40.619999,300.745
FDA_nonc,FDA_nonc542,Clc1cc2N[C@@H](N(c3ccccc3C)C(=O)c2cc1S(=O)(=O)N)C,3,2,2,2.7141199,92.5,365.841
FDA_nonc,FDA_nonc543,Clc1cc2c(-n3c(nnc3)CN=C2c2ccccc2)cc1,3,0,1,3.5381,43.07,294.745
FDA_nonc,FDA_nonc544,Clc1cc2c(N(C)C(=O)CN=C2c2ccccc2)cc1,2,0,1,3.1538,32.669998,284.746
FDA_nonc,FDA_nonc545,Clc1cc2c(N(C)C(=O)CN=C2c2ccccc2F)cc1,2,0,1,3.2929001,32.669998,302.73599
FDA_nonc,FDA_nonc546,Clc1cc2c(N(C)C(=O)[C@H](O)N=C2c2ccccc2)cc1,3,1,1,2.4721999,52.900002,300.745
FDA_nonc,FDA_nonc547,Clc1cc2c(N=C(NC)C[N+]([O-])=C2c2ccccc2)cc1,2,1,2,2.9507,53.139999,299.76099
FDA_nonc,FDA_nonc548,Clc1cc2c(NC(=O)[C@@H](N=C2c2ccccc2)C(O)=O)cc1,4,3,2,2.5827,78.760002,314.728
FDA_nonc,FDA_nonc549,Clc1ccc(cc1)CN(CCN(C)C)c1ncccc1,2,0,6,3.5696001,19.370001,289.81
FDA_nonc,FDA_nonc550,Clc1ccc(cc1)[C@H](CCN(C)C)c1ncccc1,2,0,5,3.8185999,16.129999,274.79498
FDA_nonc,FDA_nonc551,Clc1ccc(cc1)[C@H](OCCN(C)C)c1ncccc1,3,0,6,3.4981,25.360001,290.79401
FDA_nonc,FDA_nonc552,Clc1ccc(cc1)[C@]1(O)N2C(=NCC2)c2c1cccc2,2,1,1,2.9207001,35.830002,284.746
FDA_nonc,FDA_nonc553,Clc1ccc(cc1S(=O)(=O)N)C(=O)NN1c2c(C[C@@H]1C)cccc2,3,2,4,2.08337,92.5,365.841
FDA_nonc,FDA_nonc554,Clc1ccccc1C1=NCC(=O)N(c2sc(cc12)CC)C,2,0,2,3.7776699,32.669998,318.828
FDA_nonc,FDA_nonc555,Clc1ccccc1[C@H](N1CCc2sccc2C1)C(OC)=O,2,0,4,4.0357699,29.540001,321.828
FDA_nonc,FDA_nonc556,Fc1cc(F)c(F)cc1C[C@@H](N)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1,4,1,6,2.86077,77.040001,407.31799
FDA_nonc,FDA_nonc557,Fc1cc(N2C[C@@H](OC2=O)CNC(=O)C)ccc1N1CCOCC1,3,1,5,1.1236,71.110001,337.35098
FDA_nonc,FDA_nonc558,Fc1cc2c(N(C=C(C(O)=O)C2=O)CC)cc1N1CCNCC1,4,3,3,1.2264,72.879997,319.336
FDA_nonc,FDA_nonc559,Fc1ccc(cc1)C(=O)c1cc2[nH]c(nc2cc1)\N=C(\OC)/O,5,3,4,3.1249001,87.57,313.28799
FDA_nonc,FDA_nonc560,Fc1ccc(cc1)CNc1cc(N)c(NC(OCC)=O)cc1,1,3,7,3.8548,76.379997,303.33701
FDA_nonc,FDA_nonc561,Fc1ccccc1C1=NCC(=O)N(c2c1cc([N+](=O)[O-])cc2)C,2,0,2,2.5476999,78.489998,313.28799
FDA_nonc,FDA_nonc562,N(C(CC(C(C)C)(C#N)c1ccccc1)C)(C)C,2,0,6,3.4441841,27.030001,244.38199
FDA_nonc,FDA_nonc563,N12[C@H](c3c(Cc4c1cccc4)cccc3)CN=C2N,1,1,0,2.5622699,41.619999,249.317
FDA_nonc,FDA_nonc564,N1CCN=C1Cc1c(cc(cc1C)C(C)(C)C)C,1,1,3,3.1451099,24.389999,244.38199
FDA_nonc,FDA_nonc565,O(C(=O)C)c1cc(C(C)C)c(OCCN(C)C)cc1C,3,0,7,2.9841199,38.77,279.38
FDA_nonc,FDA_nonc566,O(C(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c1ccccc1)C,4,3,5,2.9721999,84.080002,295.298
FDA_nonc,FDA_nonc567,O(C(CC)CC)[C@@H]1C=C(C[C@H](N)[C@H]1NC(=O)C)C(OCC)=O,4,2,9,1.2854,90.650002,312.41
FDA_nonc,FDA_nonc568,O(C)c1cc(ccc1)[C@@]1(O)CCCC[C@@H]1CN(C)C,3,1,4,2.9461,32.700001,263.38098
FDA_nonc,FDA_nonc569,O(C)c1cc2n[nH]nc2cc1C(=O)NC[C@@H]1N(CCC1)CC=C,5,2,7,1.3467,83.139999,315.37698
FDA_nonc,FDA_nonc570,O(C)c1ccc(cc1)C1C(=O)c2c(cccc2)C1=O,3,0,2,2.858,43.369999,252.269
FDA_nonc,FDA_nonc571,O(CCC)c1ccc(cc1N)C(OCCN(CC)CC)=O,3,1,10,2.5562,64.790001,294.39499
FDA_nonc,FDA_nonc572,O(C[C@@H](O)CNC(C)(C)C)c1c2CCC(=O)Nc2ccc1,4,3,6,1.69907,70.589996,292.379
FDA_nonc,FDA_nonc573,O(C[C@@H](O)CNC(C)C)c1c2c(ccc1)cccc2,3,2,6,2.5775001,41.490002,259.349
FDA_nonc,FDA_nonc574,O(C[C@@H](O)CNC(C)C)c1ccc(cc1)CCC(OC)=O,4,2,10,1.52987,67.790001,295.379
FDA_nonc,FDA_nonc575,O([C@H](CNC1CCCCC1)C)C(=O)c1ccccc1,2,1,6,3.1542001,38.330002,261.36499
FDA_nonc,FDA_nonc576,O1CCN(CC1)C[C@H]1CCc2[nH]c(C)c(c2C1=O)CC,3,1,3,1.96276,45.330002,276.38
FDA_nonc,FDA_nonc577,O1CCc2c3c(CC[C@H]3CCNC(=O)CC)ccc12,2,1,5,2.5675399,38.330002,259.349
FDA_nonc,FDA_nonc578,O1C[C@@H](NC1=O)Cc1cc2c([nH]cc2CCN(C)C)cc1,2,2,5,1.92284,57.360001,287.36301
FDA_nonc,FDA_nonc579,O1[C@@H]2O[C@@]3(OO[C@]24[C@@H](CC[C@H]([C@@H]4CC3)C)[C@@H](C)[C@H]1OC)C,5,0,1,2.8408,46.150002,298.379
FDA_nonc,FDA_nonc580,O1c2c(C(=O)C[C@H]1c1cc(O)c(OC)cc1)c(O)cc(O)c2,6,3,2,2.6140001,96.220001,302.28198
FDA_nonc,FDA_nonc581,O1c2c(cc(cc2)C(C)C)C(=O)c2cc(C(O)=O)c(nc12)N,4,3,2,2.8220999,102.51,298.298
FDA_nonc,FDA_nonc582,O=C/1C=C(C=C\C\1=C/C=C\1/C=CC(C=C/1)=C(N)N)C(N)=N,2,4,2,1.09547,118.98,280.33099
FDA_nonc,FDA_nonc583,O=C1Nc2c(C1)c(ccc2)CCN(CCC)CCC,2,1,7,2.8456399,32.34,260.38098
FDA_nonc,FDA_nonc584,OC(=O)CCC(=O)c1ccc(cc1)-c1ccccc1,3,2,5,3.4010999,54.369999,254.28499
FDA_nonc,FDA_nonc585,OC(=O)[C@H](C)c1cc(ccc1)C(=O)c1ccccc1,3,2,4,3.1057,54.369999,254.28499
FDA_nonc,FDA_nonc586,OC1(CCCCC1)[C@H](CN(C)C)c1ccc(O)cc1,3,2,4,2.7326,43.700001,263.38098
FDA_nonc,FDA_nonc587,Oc1c(C)c(CC=2NCCN=2)c(cc1C(C)(C)C)C,2,2,3,2.8507099,44.619999,260.38098
FDA_nonc,FDA_nonc588,Oc1c2NC(=O)C=Cc2c(cc1)[C@@H](O)[C@@H](NC(C)C)CC,4,4,5,2.263,81.589996,290.36301
FDA_nonc,FDA_nonc589,Oc1cc2c(C[C@@H]3CCCCC[C@@]2(C)[C@H]3N)cc1,2,2,0,3.11357,46.25,245.366
FDA_nonc,FDA_nonc590,P(OCN1C(=O)C(NC1=O)(c1ccccc1)c1ccccc1)(O)(O)=O,6,4,5,0.79009998,116.17,362.27798
FDA_nonc,FDA_nonc591,S(=O)(=O)(NC(=O)NC(C)C)c1cnccc1Nc1cc(ccc1)C,4,3,7,2.5299201,100.19,348.427
FDA_nonc,FDA_nonc592,S(=O)(Cc1nccc(OC)c1OC)c1[nH]c2cc(OC(F)F)ccc2n1,7,2,7,3.1507001,105.54,383.375
FDA_nonc,FDA_nonc593,S(=O)(Cc1nccc(OCC(F)(F)F)c1C)c1[nH]c2c(n1)cccc2,5,2,6,3.78162,87.080002,369.367
FDA_nonc,FDA_nonc594,S(CCCC\C=C(/NC(=O)[C@H]1CC1(C)C)\C(O)=O)C[C@H](N)C(O)=O,6,6,12,1.4326,129.72,358.45898
FDA_nonc,FDA_nonc595,S1[C@@H]2N([C@H](C(O)=O)C1(C)C)C(=O)[C@@H]2NC(=O)[C@@H](N=[N+]=[N-])c1ccccc1,6,3,6,1.7652,111.43,375.409
FDA_nonc,FDA_nonc596,S1[C@H]2N(C(C(O)=O)=C(C1)C)C(=O)[C@H]2NC(=O)[C@H](N)C=1CC=CCC=1,5,4,5,0.3486,112.73,349.41098
FDA_nonc,FDA_nonc597,S1[C@H]2N(C(C(O)=O)=C(C1)C)C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1,6,5,5,0.24600001,132.96001,363.39398
FDA_nonc,FDA_nonc598,S1[C@H]2N(C(C(O)=O)=C(C1)C)C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1,5,4,5,0.54040003,112.73,347.39499
FDA_nonc,FDA_nonc599,S1[C@H]2N(C(C(O)=O)=C(C1)COC(=O)N)C(=O)[C@H]2NC(=O)\C(=N/OC)\c1occc1,6,4,9,-0.53600001,173.75999,424.38998
FDA_nonc,FDA_nonc600,S1[C@H]2N([C@@H](C(O)=O)C1(C)C)C(=O)[C@H]2NC(=O)COc1ccccc1,5,3,6,0.69709998,95.940002,350.39499
FDA_nonc,FDA_nonc601,S1[C@H]2N([C@@H](C(O)=O)C1(C)C)C(=O)[C@H]2NC(=O)Cc1ccccc1,4,3,5,0.86076999,86.709999,334.396
FDA_nonc,FDA_nonc602,S1[C@H]2N([C@@H](C(O)=O)C1(C)C)C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1,6,5,5,0.1192,132.96001,365.41
FDA_nonc,FDA_nonc603,S1[C@H]2N([C@@H](C(O)=O)C1(C)C)C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1,5,4,5,0.4136,112.73,349.41098
FDA_nonc,FDA_nonc604,S1c2c(N(c3ncccc13)C[C@@H](N(C)C)C)cccc2,2,0,3,3.6343999,19.370001,285.41501
FDA_nonc,FDA_nonc605,[N+](CCCCCCCCCC[N+](C)(C)C)(C)(C)C,0,0,11,3.5195999,0,258.49399
FDA_nonc,FDA_nonc606,n1ccccc1N(Cc1ccccc1)CCN(C)C,2,0,6,2.9161999,19.370001,255.36499
FDA_nonc,FDA_nonc607,n1ccccc1[C@@H](CCN(C)C)c1ccccc1,2,0,5,3.1652,16.129999,240.34999
FDA_nonc,FDA_nonc608,s1cc(nc1N)/C(=N/OC)/C(=O)N[C@@H]1[C@@H]2SCC(CSc3nnnn3C)=C(N2C1=O)C(O)=O,9,4,9,-0.51059997,190.81,511.56799
FDA_nonc,FDA_nonc609,s1cc(nc1N)/C(=N/OC)/C(=O)N[C@H]1[C@H]2SCC(COC(=O)C)=C(N2C1=O)C(O)=O,7,4,9,-0.6225,173.50999,455.47198
FDA_nonc,FDA_nonc610,s1cc(nc1N)/C(=N/OCC(O)=O)/C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O,8,6,9,-0.54479998,184.50999,453.45599
FDA_nonc,FDA_nonc611,s1cccc1CC(=O)N[C@@]1(OC)[C@H]2SCC(COC(=O)N)=C(N2C1=O)C(O)=O,6,4,9,0.098569997,148.25999,427.45801
FDA_nonc,FDA_nonc612,s1cccc1CC(=O)N[C@H]1[C@H]2SCC(COC(=O)C)=C(N2C1=O)C(O)=O,5,3,8,0.59227002,113.01,396.444
FDA_nonc,FDA_nonc613,Brc1ccc(cc1)[C@@H](OCCN(C)C)c1ccccc1,2,0,6,4.2122002,12.47,334.25699
FDA_nonc,FDA_nonc614,Clc1cc(ccc1Cl)[C@@H]1CC[C@H](NC)c2c1cccc2,1,1,2,5.2751002,12.03,306.23599
FDA_nonc,FDA_nonc615,Clc1cc2C3C(c4c(Oc2cc1)cccc4)CN(C3)C,1,0,0,4.2585001,12.47,285.77399
FDA_nonc,FDA_nonc616,Clc1cc2N(c3c(Sc2cc1)cccc3)CCCN(C)C,1,0,4,4.8944001,6.48,318.87201
FDA_nonc,FDA_nonc617,Clc1cc2c(-n3c(nnc3C)CN=C2c2ccccc2)cc1,3,0,1,3.8465199,43.07,308.772
FDA_nonc,FDA_nonc618,Clc1cc2c(N(CC(F)(F)F)C(=O)CN=C2c2ccccc2)cc1,2,0,3,4.0862999,32.669998,352.74298
FDA_nonc,FDA_nonc619,Clc1cc2c(N(CC(F)(F)F)C(=S)CN=C2c2ccccc2F)cc1,2,0,3,5.0261998,47.689999,386.79999
FDA_nonc,FDA_nonc620,Clc1cc2c(Oc3c(N=C2N2CCNCC2)cccc3)cc1,2,1,1,3.4291999,36.860001,313.78799
FDA_nonc,FDA_nonc621,Clc1ccc(cc1)/C(/NCCCC(=O)N)=C\1/C=C(F)C=CC/1=O,2,2,6,2.8985,72.190002,334.77798
FDA_nonc,FDA_nonc622,Clc1ccc(cc1)C1(CCC1)[C@@H](N(C)C)CC(C)C,1,0,5,4.7379999,3.24,279.85498
FDA_nonc,FDA_nonc623,Clc1ccc(nc1)N1[C@@H](OC(=O)N2CCN(CC2)C)c2nccnc2C1=O,6,0,4,1.6635,91.760002,388.815
FDA_nonc,FDA_nonc624,Clc1ccccc1C1=NCc2n(-c3c1cc(Cl)cc3)c(nn2)C,3,0,1,4.4999199,43.07,343.21698
FDA_nonc,FDA_nonc625,Clc1ccccc1C1=NCc2n(-c3sc(cc13)CC)c(nn2)C,3,0,2,4.4703898,43.07,342.854
FDA_nonc,FDA_nonc626,Clc1ccccc1[C@@]12OCCN1CC(=O)Nc1c2cc(Cl)cc1,3,1,1,3.7902999,41.57,349.21698
FDA_nonc,FDA_nonc627,Clc1ccccc1[C@](O)(CCN(C)C)c1ccccc1,2,1,5,3.8390999,23.469999,289.806
FDA_nonc,FDA_nonc628,Clc1cncc(Cl)c1NC(=O)c1cc(OCC2CC2)c(OC(F)F)cc1,4,1,8,5.0309,60.450001,403.21198
FDA_nonc,FDA_nonc629,FC(F)(F)COc1ccc(OCC(F)(F)F)cc1C(=O)NC[C@@H]1NCCCC1,4,2,10,3.4407001,59.59,414.34598
FDA_nonc,FDA_nonc630,FC(F)(F)c1c2nc(cc(c2ccc1)C(O)C1NCCCC1)C(F)(F)F,3,2,4,5.1664,45.150002,378.31598
FDA_nonc,FDA_nonc631,FC(F)(F)c1ccc(O[C@@H](CCNC)c2ccccc2)cc1,2,1,7,4.842,21.26,309.33099
FDA_nonc,FDA_nonc632,Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1C[C@@H](NCC1)C)CC,4,3,3,1.7539999,72.879997,351.353
FDA_nonc,FDA_nonc633,Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CCNCC1,4,3,3,1.3688999,72.879997,331.34698
FDA_nonc,FDA_nonc634,Fc1cc2c(N(C=C(C(O)=O)C2=O)CC)cc1N1CCN(CC1)C,4,2,3,1.5686001,64.089996,333.36301
FDA_nonc,FDA_nonc635,Ic1c(/C(/O)=N/C(CO)CO)c(I)c(\N=C(/O)\[C@@H](O)C)c(I)c1/C(/O)=N/C(CO)CO,11,8,10,0.78479999,198.92,777.08801
FDA_nonc,FDA_nonc636,N([C@H](Cc1ccccc1)C)(Cc1ccccc1)C,1,0,5,4.0159702,3.24,239.362
FDA_nonc,FDA_nonc637,N1CCN=C1CN(Cc1ccccc1)c1ccccc1,1,1,5,2.9612999,27.629999,265.35999
FDA_nonc,FDA_nonc638,O(C(=O)C(CCC)CCC)C1CC2[N+](C(C1)CC2)(C)C,1,0,7,3.5158,26.299999,282.448
FDA_nonc,FDA_nonc639,O(C(=O)C(CO)c1ccccc1)C1C[C@@H]2N([C@H](C1)CC2)C,3,1,5,1.9309,49.77,289.375
FDA_nonc,FDA_nonc640,O(C(=O)C(O)c1ccccc1)C1CC(CC(C1)C)(C)C,2,1,4,3.5734999,46.529999,276.37601
FDA_nonc,FDA_nonc641,O(C(=O)C(O)c1ccccc1)C1CC2[N+](C(C1)CC2)(C)C,2,1,4,2.1285,46.529999,290.383
FDA_nonc,FDA_nonc642,O(C(=O)C)[C@H]1Cc2c(N(c3c1cccc3)C(=O)N)cccc2,2,1,3,3.1591699,72.629997,296.32599
FDA_nonc,FDA_nonc643,O(C(=O)C)c1c(C)c(C)c(OC[C@@H](O)CNC(C)C)cc1C,4,2,8,2.2748599,67.790001,309.40601
FDA_nonc,FDA_nonc644,O(C(=O)C=1C(C(C(OC)=O)=C(NC=1C)C)c1ccccc1[N+](=O)[O-])C,2,1,6,2.1756001,110.45,346.33899
FDA_nonc,FDA_nonc645,O(C(=O)[C@H](CO)c1ccccc1)C1C[C@@H]2N([C@H](C1)CC2)C,3,1,5,1.9309,49.77,289.375
FDA_nonc,FDA_nonc646,O(C(=O)c1ccccc1)[C@@H]1C[C@@H]2N([C@@H](CC2)[C@@H]1C(OC)=O)C,3,0,5,1.8677,55.84,303.358
FDA_nonc,FDA_nonc647,O(C(c1ccccc1)c1ccccc1)CCN(C)C,2,0,6,3.4497001,12.47,255.36099
FDA_nonc,FDA_nonc648,O(C)c1ccc(cc1)[C@@H](CN(C)C)C1(O)CCCCC1,3,1,5,3.0355999,32.700001,277.40799
FDA_nonc,FDA_nonc649,O(CC(O)CNC(C)(C)C)c1c2C[C@H](O)[C@H](O)Cc2ccc1,5,4,6,0.63474,81.949997,309.40601
FDA_nonc,FDA_nonc650,O(CCCC)c1cc(ccc1N)C(OCCN(CC)CC)=O,3,1,11,2.9463,64.790001,308.422
FDA_nonc,FDA_nonc651,O(CCn1c2c(nc1N1CCCN(CC1)C)cccc2)CC,3,0,5,2.4811001,33.529999,302.422
FDA_nonc,FDA_nonc652,O(C[C@@H](O)CNC(C)(C)C)c1c2c(ccc1)C(=O)CCC2,4,2,6,2.33337,58.560001,291.39099
FDA_nonc,FDA_nonc653,O([C@@](C)(c1ccccc1)c1ncccc1)CCN(C)C,3,0,6,3.2348001,25.360001,270.37601
FDA_nonc,FDA_nonc654,O([C@H](CCNC)c1ccccc1)c1ccccc1C,2,1,6,3.8201201,21.26,255.36099
FDA_nonc,FDA_nonc655,O1CCN(CC1)CCNc1nnc(cc1C)-c1ccccc1,4,1,5,2.19612,50.279999,298.38998
FDA_nonc,FDA_nonc656,O1CCc2c([nH]c3c2cccc3CC)[C@@]1(CC(O)=O)CC,3,3,4,3.6944399,62.32,287.35898
FDA_nonc,FDA_nonc657,O1Cc2c(c(O)c(C\C=C(\CCC(O)=O)/C)c(OC)c2C)C1=O,5,3,6,2.9995899,93.059998,320.341
FDA_nonc,FDA_nonc658,O1[C@@H]2[C@@]3(CCN(Cc4c3c1c(OC)cc4)C)C=C[C@H](O)C2,4,1,1,2.1166999,41.93,287.35898
FDA_nonc,FDA_nonc659,O1[C@@H]2[C@]34CCN([C@H](Cc5c3c1c(O)cc5)[C@]4(O)CCC2=O)C,5,2,0,0.74517,70,301.34198
FDA_nonc,FDA_nonc660,O1[C@@H]2[C@]34[C@H]([C@H](N(CC3)C)Cc3c4c1c(O)cc3)C=C[C@@H]2O,4,2,0,1.19807,52.93,285.34299
FDA_nonc,FDA_nonc661,O1[C@@H]2[C@]34[C@H]([C@H](N(CC3)C)Cc3c4c1c(O)cc3)CCC2=O,4,1,0,1.63027,49.77,285.34299
FDA_nonc,FDA_nonc662,O1[C@H]2[C@H]3N([C@@H]([C@@H]12)CC(OC(=O)[C@H](CO)c1ccccc1)C3)C,4,1,5,0.9181,62.299999,303.358
FDA_nonc,FDA_nonc663,O=C(N(CC)c1cc(ccc1)C=1n2ncc(c2N=CC=1)C#N)C,4,0,5,2.549974,74.279999,305.341
FDA_nonc,FDA_nonc664,O=C(Nc1c(cccc1C)C)[C@H]1N(CCCC1)CCC,2,1,5,3.5064399,32.34,274.40799
FDA_nonc,FDA_nonc665,O=C([C@H](CN1CCCCC1)C)c1ccc(cc1)CC,2,0,5,3.5536699,20.309999,259.39301
FDA_nonc,FDA_nonc666,O=C1N(CCc2n(c3c(c12)cccc3)C)Cc1nc[nH]c1C,3,2,2,3.03389,53.919998,294.358
FDA_nonc,FDA_nonc667,O=C1NC(=O)N=C2N(c3cc(C)c(cc3N=C12)C)C[C@H](O)[C@H](O)[C@H](O)CO,8,5,5,-1.08076,155.05,376.36899
FDA_nonc,FDA_nonc668,O=C1c2c(N(C=C1C(O)=O)CC)cc(cc2)-c1ccncc1,4,2,3,2.7397001,70.5,294.31
FDA_nonc,FDA_nonc669,O\C(=N/c1c(cccc1C)C)\[C@@H](N(CCC)CC)CC,3,1,7,4.4019399,35.830002,276.42398
FDA_nonc,FDA_nonc670,OC1(CCCC1)[C@@H](C(OCCN(C)C)=O)c1ccccc1,3,1,7,2.1801,49.77,291.39099
FDA_nonc,FDA_nonc671,OC12CC3(NCC(=O)N4CCC[C@H]4C#N)CC(C1)CC(C3)C2,4,2,5,1.174284,76.360001,303.40601
FDA_nonc,FDA_nonc672,OC[C@@H](C(=O)N(Cc1ccncc1)CC)c1ccccc1,3,1,7,2.4726,53.43,284.35901
FDA_nonc,FDA_nonc673,Oc1c-2c(C[C@H]3N(CCc4c3c-2ccc4)C)ccc1O,3,2,0,2.9453399,43.700001,267.328
FDA_nonc,FDA_nonc674,Oc1cc(N(CC=2NCCN=2)c2ccc(cc2)C)ccc1,2,2,4,2.84042,47.860001,281.35901
FDA_nonc,FDA_nonc675,Oc1cc(cc(O)c1)C(O)CNC(Cc1ccc(O)cc1)C,5,5,6,2.15307,92.949997,303.358
FDA_nonc,FDA_nonc676,Oc1cc2[C@@]34[C@H]([C@H](N(CC3)C)Cc2cc1)CCCC4,2,1,0,3.0803699,23.469999,257.37698
FDA_nonc,FDA_nonc677,Oc1ccc(N=Nc2ccc(cc2)C(=O)NCCC(O)=O)cc1C(O)=O,8,6,8,2.7103,148.64999,357.32199
FDA_nonc,FDA_nonc678,Oc1ccc(cc1)CCN[C@H]([C@H](O)c1ccc(O)cc1)C,4,4,6,2.4474699,72.720001,287.35898
FDA_nonc,FDA_nonc679,P(OC[C@@H]1OC(=O)N(C1)c1cc(F)c(cc1)-c1ccc(nc1)-c1nn(nn1)C)(O)(O)=O,9,3,6,0.8017,152.78999,450.323
FDA_nonc,FDA_nonc680,S(=O)(=O)(CC)c1cc(C(=O)NC[C@@H]2N(CCC2)CC)c(OC)cc1N,5,2,8,1.2851,101.73,369.48599
FDA_nonc,FDA_nonc681,S(=O)(=O)(N)c1cc(cc(NCCCC)c1Oc1ccccc1)C(O)=O,4,4,8,3.0365,118.72,364.422
FDA_nonc,FDA_nonc682,S(=O)(=O)(N)c1ccc(-n2nc(cc2-c2ccc(cc2)C)C(F)(F)F)cc1,3,1,4,3.8254199,77.980003,381.37799
FDA_nonc,FDA_nonc683,S(=O)(=O)(N1CCCC1)Cc1cc2c([nH]cc2CCN(C)C)cc1,3,1,6,2.4639699,56.41,335.47198
FDA_nonc,FDA_nonc684,S(=O)(=O)(NC)CCc1cc2c([nH]cc2C2CCN(CC2)C)cc1,3,2,5,2.0687699,65.199997,335.47198
FDA_nonc,FDA_nonc685,S(=O)(Cc1ncc(C)c(OC)c1C)c1[nH]c2cc(OC)ccc2n1,6,2,5,3.1661401,96.309998,345.423
FDA_nonc,FDA_nonc686,S(S\C(=C(\N(CC1=CN=C(NC1=N)C)C=O)/C)\CCO)C[C@@H]1OCCC1,5,3,10,2.5018699,98.010002,398.552
FDA_nonc,FDA_nonc687,S([C@H]1C[C@H](NC1)C(=O)N(C)C)C=1[C@@H]([C@H]2N(C=1C(O)=O)C(=O)[C@@H]2[C@H](O)C)C,6,4,6,-0.308,110.18,383.46899
FDA_nonc,FDA_nonc688,S1\C(\SC1C(=O)N[C@@]1(OC)[C@H]2SCC(CSc3nnnn3C)=C(N2C1=O)C(O)=O)=C(/C(=O)N)\C(O)=O,11,6,10,-1.0383,219.92999,575.62799
FDA_nonc,FDA_nonc689,S1[C@H]2N(C(C(O)=O)=C(C1)COC(=O)C)C(=O)[C@H]2NC(=O)CSc1ccncc1,6,3,9,0.4754,125.9,423.47
FDA_nonc,FDA_nonc690,S1[C@H]2N([C@@H](C(O)=O)C1(C)C)C(=O)[C@H]2NC(=O)C(C(O)=O)c1ccccc1,6,5,6,0.48649999,124.01,378.405
FDA_nonc,FDA_nonc691,S1[C@H]2N([C@@H](C(O)=O)C1(C)C)C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC,6,3,6,0.94910002,105.17,380.42099
FDA_nonc,FDA_nonc692,S1c2c(N(c3c1cccc3)CCCN(C)C)cccc2,1,0,4,4.2410002,6.48,284.427
FDA_nonc,FDA_nonc693,S1c2c(N(c3c1cccc3)C[C@@H](N(C)C)C)cccc2,1,0,3,4.2393999,6.48,284.427
FDA_nonc,FDA_nonc694,[nH]1c2ncnc(c2cc1)-c1cn(nc1)[C@H](CC#N)C1CCCC1,5,2,5,3.5618839,83.18,306.37299
FDA_nonc,FDA_nonc695,n1c2N3[C@H](c4c(Cc2ccc1)cccc4)CN(CC3)C,2,0,0,2.5743699,19.370001,265.35999
FDA_nonc,FDA_nonc696,s1c2Nc3c(N=C(N4CCN(CC4)C)c2cc1C)cccc3,2,1,1,3.43922,30.870001,312.44101
FDA_nonc,FDA_nonc697,ClC(C(NC(=O)[C@@H]1N(C[C@H](C1)CCC)C)[C@@H]1O[C@@H](SC)[C@@H](O)[C@H](O)[C@@H]1O)C,6,4,8,0.38949999,102.26,424.98999
FDA_nonc,FDA_nonc698,ClCCN([C@H](COc1ccccc1)C)Cc1ccccc1,2,0,8,4.4612999,12.47,303.83301
FDA_nonc,FDA_nonc699,Clc1c(cccc1Cl)[C@@H]1C(C(OCC)=O)=C(NC(C)=C1C(OC)=O)C,2,1,6,3.9642999,64.629997,384.259
FDA_nonc,FDA_nonc700,Clc1c(noc1NS(=O)(=O)c1ccsc1C(=O)Cc1cc2OCOc2cc1C)C,6,1,6,3.96121,107.73,454.91098
FDA_nonc,FDA_nonc701,Clc1cc(Cl)ccc1CO[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl,2,0,6,7.0830998,27.049999,416.13498
FDA_nonc,FDA_nonc702,Clc1cc(Cl)ccc1CO\N=C(\Cn1ccnc1)/c1ccc(Cl)cc1Cl,2,0,6,6.6506,39.41,429.134
FDA_nonc,FDA_nonc703,Clc1cc(Cl)ccc1[C@@H](OCc1ccc(Cl)cc1)Cn1ccnc1,2,0,6,6.4296999,27.049999,381.69
FDA_nonc,FDA_nonc704,Clc1cc(c(nc1)-c1ccc(nc1)C)-c1ccc(S(=O)(=O)C)cc1,4,0,3,4.17592,59.919998,358.849
FDA_nonc,FDA_nonc705,Clc1cc2N=C(N3CCN(CC3)C)c3c(Nc2cc1)cccc3,2,1,1,3.7227001,30.870001,326.83099
FDA_nonc,FDA_nonc706,Clc1cc2c(-n3c(CN=C2c2ccccc2F)cnc3C)cc1,2,0,1,4.59062,30.18,325.77399
FDA_nonc,FDA_nonc707,Clc1cc2c(N(CCC#N)C(=O)[C@H](O)N=C2c2ccccc2F)cc1,4,1,4,2.895184,76.690002,357.772
FDA_nonc,FDA_nonc708,Clc1cc2c(NC(=O)[C@@H](N=C2c2ccccc2F)C(OCC)=O)cc1,3,1,4,3.2003,67.760002,360.772
FDA_nonc,FDA_nonc709,Clc1cc2c(Oc3c(N=C2N2CCN(CC2)C)cccc3)cc1,2,0,1,3.7714,28.07,327.815
FDA_nonc,FDA_nonc710,Clc1cc\2c(Sc3c(cccc3)/C/2=C\CCN(C)C)cc1,1,0,3,5.00529,3.24,315.86798
FDA_nonc,FDA_nonc711,Clc1cc2nccc(N[C@H](CCCN(CC)CC)C)c2cc1,2,1,8,4.8105998,28.16,319.88
FDA_nonc,FDA_nonc712,Clc1cc2nccc(N[C@H](CCCN(CCO)CC)C)c2cc1,3,2,9,3.783,48.389999,335.879
FDA_nonc,FDA_nonc713,Clc1ccc(OC(C(OCCOC(=O)c2cccnc2)=O)(C)C)cc1,4,0,9,3.2925999,74.720001,363.797
FDA_nonc,FDA_nonc714,Clc1ccc(cc1)[C@@H](N1CCN(CC1)C)c1ccccc1,2,0,3,3.7723,6.48,300.83301
FDA_nonc,FDA_nonc715,Clc1cccc(Cl)c1CO[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl,2,0,6,7.0830998,27.049999,416.13498
FDA_nonc,FDA_nonc716,FC(F)(F)c1cc(Nc2ccccc2C(OCCOCCO)=O)ccc1,3,2,10,3.9261999,67.790001,369.33899
FDA_nonc,FDA_nonc717,FC(F)(F)c1cc(ccc1)\C(=N/OCCCCC(O)=O)\c1cccnc1,4,2,9,4.4358001,71.779999,366.33899
FDA_nonc,FDA_nonc718,Fc1cc(F)ccc1[C@](O)([C@H](N1CCC(CC1)=C)C)Cn1ncnc1,4,1,5,3.0625,54.18,348.397
FDA_nonc,FDA_nonc719,Fc1cc2c(nc1N1C\C(=N/OC)\[C@H](C1)CN)N(C=C(C(O)=O)C2=O)C1CC1,6,3,5,0.75160003,121.35,389.38699
FDA_nonc,FDA_nonc720,Fc1cc2c3N(C=C(C(O)=O)C2=O)[C@H](COc3c1N1CCN(CC1)C)C,5,2,2,1.3296,73.32,361.37299
FDA_nonc,FDA_nonc721,Ic1c(C(=O)N(CC(O)CO)C)c(I)c(\N=C(/O)\COC)c(I)c1/C(/O)=N/CC(O)CO,10,6,12,0.81779999,175.64,791.11499
FDA_nonc,FDA_nonc722,Ic1c(C(=O)NCC(O)CO)c(I)c(N(C(=O)C)CC(O)CO)c(I)c1C(=O)NCCO,8,7,14,-0.98839998,179.66,791.11499
FDA_nonc,FDA_nonc723,Ic1c(C(=O)NCC(O)CO)c(I)c(N(C(=O)CO)CCO)c(I)c1C(=O)NCC(O)CO,9,8,15,-2.016,199.89,807.11401
FDA_nonc,FDA_nonc724,Ic1c(C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)c(I)c(NC(=O)C)c(I)c1N(C(=O)C)C,8,6,8,-0.0288,168.66,789.099
FDA_nonc,FDA_nonc725,Ic1ccc(cc1)[C@@H]1CC2N(C(CC2)[C@@H]1C(OC)=O)CCCF,2,0,6,3.7602999,29.540001,431.289
FDA_nonc,FDA_nonc726,N(CC12CCC(c3c1cccc3)c1c2cccc1)C,1,1,2,3.4312,12.03,249.35699
FDA_nonc,FDA_nonc727,N(CCCN1c2c(CCc3c1cccc3)cccc2)C,1,1,4,3.5327401,15.27,266.388
FDA_nonc,FDA_nonc728,N1(CCN(CC1)C)C(c1ccccc1)c1ccccc1,2,0,3,3.1189001,6.48,266.388
FDA_nonc,FDA_nonc729,N12[C@H](c3c(Cc4c1cccc4)cccc3)CN(CC2)C,1,0,0,3.1793699,6.48,264.37201
FDA_nonc,FDA_nonc730,O(C(=O)C=1[C@H](C(C(OC)=O)=C(NC=1C)C)c1cc([N+](=O)[O-])ccc1)CC,2,1,7,2.5657001,110.45,360.366
FDA_nonc,FDA_nonc731,O(C(=O)N(C)C)c1cc(cc(OC(=O)N(C)C)c1)[C@@H](O)CNC(C)(C)C,4,2,10,2.3243999,91.339996,367.44598
FDA_nonc,FDA_nonc732,O(C)c1cc(ccc1O)CNC(=O)CCCC\C=C/C(C)C,3,2,10,4.0560002,58.560001,305.418
FDA_nonc,FDA_nonc733,O(C)c1cc2[C@]34[C@@H]([C@@H](N(CC3)C)Cc2cc1)CCCC4,2,0,1,3.3833699,12.47,271.40399
FDA_nonc,FDA_nonc734,O(CC(NC(C(O)c1ccc(O)cc1)C)C)c1ccccc1,4,3,7,2.9667001,61.720001,301.38599
FDA_nonc,FDA_nonc735,O(CCCC)c1ccc(cc1)C(=O)CCN1CCCCC1,3,0,8,3.9242001,29.540001,289.41901
FDA_nonc,FDA_nonc736,O(C[C@@H](O)CNC(C)(C)C)c1ccccc1C1CCCC1,3,2,7,3.4719999,41.490002,291.435
FDA_nonc,FDA_nonc737,O(C[C@@H](O)CNC(C)C)c1ccc(NC(=O)CCC)cc1C(=O)C,5,3,11,2.3655,87.660004,336.43201
FDA_nonc,FDA_nonc738,O(C[C@@H](O)CNC(C)C)c1ccc(cc1)CCOCC1CC1,4,2,11,2.3933699,50.720001,307.43399
FDA_nonc,FDA_nonc739,O(C[C@@H](O)CNC(C)C)c1ccc(cc1)COCCOC(C)C,5,2,12,2.6322999,59.950001,325.44901
FDA_nonc,FDA_nonc740,O([C@H](c1ccccc1C)c1ccccc1)CCN(C)C,2,0,6,3.7581201,12.47,269.388
FDA_nonc,FDA_nonc741,O(\N=C/1\c2c(C=Cc3c\1cccc3)cccc2)CCNC,2,1,4,3.1587999,33.619999,278.35498
FDA_nonc,FDA_nonc742,O1C2[C@H]3[N+]([C@@H](CC(OC(=O)[C@H](CO)c4ccccc4)C3)C12)(C)C,3,1,5,1.0627,59.060001,318.39301
FDA_nonc,FDA_nonc743,O1[C@@H]2[C@]34CCN([C@H](Cc5c3c1c(OC)cc5)[C@]4(O)CCC2=O)C,5,1,1,1.04817,59,315.36899
FDA_nonc,FDA_nonc744,O1[C@@H]2[C@]34[C@H]([C@H](N(CC3)C)Cc3c4c1c(OC)cc3)C=C[C@@H]2O,4,1,1,1.50107,41.93,299.37
FDA_nonc,FDA_nonc745,O1[C@@H]2[C@]34[C@H]([C@H](N(CC3)C)Cc3c4c1c(OC)cc3)CCC2=O,4,0,1,1.93327,38.77,299.37
FDA_nonc,FDA_nonc746,O1[C@@H]2[C@]34[C@H]([C@H](N(CC3)C)Cc3c4c1c(OC)cc3)CC[C@@H]2O,4,1,1,1.72507,41.93,301.38599
FDA_nonc,FDA_nonc747,O1[C@H](CN)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H](N)C[C@@H]1N,15,11,6,-7.2914,282.60999,484.50299
FDA_nonc,FDA_nonc748,O1[C@H](CO)[C@@H](O)[C@H](N)[C@@H](O)[C@H]1O[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CN)[C@@H](O)C[C@H]2N)[C@@H](N)C[C@H]1N,14,10,6,-6.2958002,268.17001,467.51999
FDA_nonc,FDA_nonc749,O1c2c(cccc2)C(O)=C([C@@H](CC)c2ccccc2)C1=O,2,1,3,4.0685,46.529999,280.323
FDA_nonc,FDA_nonc750,O=C(Nc1c(cccc1C)C)[C@H]1N(CCCC1)CCCC,2,1,6,3.8965399,32.34,288.435
FDA_nonc,FDA_nonc751,O=C1N(C)C(=O)N(Cc2ccccc2C#N)C(N2C[C@H](N)CCC2)=C1,4,1,4,1.483184,93.669998,339.39899
FDA_nonc,FDA_nonc752,OC(=O)CCCCCCC\C=C/CCCCCCCC,2,2,15,6.1085,37.299999,282.46799
FDA_nonc,FDA_nonc753,OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC,2,2,13,5.6605,37.299999,278.436
FDA_nonc,FDA_nonc754,OC12CC3(CC(C1)CC(C3)C2)[C@H](N)C(=O)N1[C@@H]2[C@H](C[C@H]1C#N)C2,4,2,4,1.157984,90.349998,315.41699
FDA_nonc,FDA_nonc755,Oc1cc(ccc1O)CCN[C@H](CCc1ccc(O)cc1)C,4,4,7,2.9567399,72.720001,301.38599
FDA_nonc,FDA_nonc756,Oc1cc(ccc1O)C[C@H]([C@H](Cc1cc(O)c(O)cc1)C)C,4,4,5,3.56634,80.919998,302.37
FDA_nonc,FDA_nonc757,Oc1cc(ccc1O)[C@@H](O)CNCCCCc1ccc(O)cc1,5,5,8,2.54477,92.949997,317.38498
FDA_nonc,FDA_nonc758,Oc1cc2CC=C3[C@@H]4CCC(=O)[C@]4(CC[C@@H]3c2cc1)C,2,1,0,3.7374699,37.299999,268.35599
FDA_nonc,FDA_nonc759,Oc1cc2CC[C@H]3[C@@H]4CCC(=O)[C@]4(CC[C@@H]3c2cc1)C,2,1,0,3.8173699,37.299999,270.37198
FDA_nonc,FDA_nonc760,Oc1cc2CC[C@H]3[C@@H]4CC[C@H](O)[C@]4(CC[C@@H]3c2cc1)C,2,2,0,3.60917,40.459999,272.388
FDA_nonc,FDA_nonc761,Oc1cc2CC[C@H]3[C@@H]4C[C@@H](O)[C@H](O)[C@]4(CC[C@@H]3c2cc1)C,3,3,0,2.5799699,60.689999,288.38699
FDA_nonc,FDA_nonc762,Oc1ccc(cc1)/C(=C(\CC)/c1ccc(O)cc1)/CC,2,2,4,4.8285999,40.459999,268.35599
FDA_nonc,FDA_nonc763,Oc1ccc(cc1)/C(/C(=C/C)/c1ccc(O)cc1)=C\C,2,2,3,4.6046,40.459999,266.34
FDA_nonc,FDA_nonc764,S(=O)(=O)(C[C@](O)(C(=O)Nc1cc(C(F)(F)F)c(cc1)C#N)C)c1ccc(F)cc1,5,2,8,3.1910839,107.26,430.37799
FDA_nonc,FDA_nonc765,S(=O)(Cc1nccc(OCCCOC)c1C)c1[nH]c2c(n1)cccc2,6,2,8,3.25582,96.309998,359.44998
FDA_nonc,FDA_nonc766,S(C)[C@H]1O[C@H]([C@H](NC(=O)C2N(C[C@@H](C2)CCC)C)[C@H](O)C)[C@H](O)[C@H](O)[C@H]1O,7,5,8,-0.85699999,122.49,406.54401
FDA_nonc,FDA_nonc767,S1[C@@H](Cc2ccc(OCCN(C)c3ncccc3)cc2)C(=O)NC1=O,4,1,7,2.49087,71.529999,357.43399
FDA_nonc,FDA_nonc768,S1[C@H]2N(C(C(O)=O)=C(C1)\C=C\C)C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1,6,5,6,0.80220002,132.96001,389.43201
FDA_nonc,FDA_nonc769,S1[C@H]2N(C(C(O)=O)=C(C1)COC(=O)C)C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1,6,4,8,0.0836,139.03,405.431
FDA_nonc,FDA_nonc770,S1[C@H]2N(C(C(O)=O)=C(C1)CSc1nnnn1C)C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1,8,4,8,0.2291,150.53999,462.51099
FDA_nonc,FDA_nonc771,S1[C@H]2N(C(C(O)=O)=C(C1)CSc1nnnn1CS(O)(=O)=O)C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1,11,7,10,-1.1210999,204.91,542.57397
FDA_nonc,FDA_nonc772,S1c2c(N(c3c1cccc3)CCCN(C)C)cc(cc2)C(F)(F)F,1,0,5,5.5713,6.48,352.42398
FDA_nonc,FDA_nonc773,S1c2c(N(c3c1cccc3)C[C@H](CN(C)C)C)cccc2,1,0,4,4.487,6.48,298.45401
FDA_nonc,FDA_nonc774,S1c2c(N(c3c1cccc3)C[C@H]1CCN(C1)C)cccc2,1,0,2,4.2410002,6.48,296.43799
FDA_nonc,FDA_nonc775,o1c(c(nc1CCC(O)=O)-c1ccccc1)-c1ccccc1,3,2,5,4.0257702,63.330002,293.32199
FDA_nonc,FDA_nonc776,s1cc(nc1N)/C(=N/OC)/C(=O)N[C@H]1[C@H]2SCC(CSC3=NC(=O)C(=O)NN3C)=C(N2C1=O)C(O)=O,9,5,9,-1.5932,208.98,554.58899
FDA_nonc,FDA_nonc777,s1cc(nc1N)CC(=O)N[C@H]1[C@H]2SCC(CSc3nnnn3CCN(C)C)=C(N2C1=O)C(O)=O,9,4,11,-0.38683,172.46001,525.63898
FDA_nonc,FDA_nonc778,s1cccc1[C@@H](Oc1c2c(ccc1)cccc2)CCNC,2,1,6,4.7263999,21.26,297.422
FDA_nonc,FDA_nonc779,Brc1ccc(cc1)-c1c(ncnc1OCCOc1ncc(Br)cn1)NS(=O)(=O)NCCC,6,2,11,3.5727,128.22,588.28101
FDA_nonc,FDA_nonc780,Clc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1C[C@H](N)CCCC1)C1CC1,4,3,3,2.9303,86.870003,393.84598
FDA_nonc,FDA_nonc781,Clc1cc(N2CCN(CC2)CCCN2N=C(N(CC)C2=O)CC)ccc1,3,0,7,3.3331001,42.389999,377.91998
FDA_nonc,FDA_nonc782,Clc1cc(N2CCN(CC2)CCCN2N=C3N(C=CC=C3)C2=O)ccc1,3,0,5,2.9867001,42.389999,371.87198
FDA_nonc,FDA_nonc783,Clc1cc2c(-n3c(nnc3CN(C)C)CN=C2c2ccccc2)cc1,4,0,3,3.8661001,46.310001,351.841
FDA_nonc,FDA_nonc784,Clc1cc2c(N(C)C(=O)[C@H](OC(=O)N(C)C)N=C2c2ccccc2)cc1,3,0,4,3.1781001,62.209999,371.82401
FDA_nonc,FDA_nonc785,Clc1cc2c(N(CC3CC3)C(=O)CN=C2c2ccccc2)cc1,2,0,3,3.934,32.669998,324.811
FDA_nonc,FDA_nonc786,Clc1ccc(cc1)C(=O)NCCc1ccc(OC(C(O)=O)(C)C)cc1,4,3,8,3.5544701,75.629997,361.82498
FDA_nonc,FDA_nonc787,Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(O)=O)c1C,4,2,5,3.92729,68.529999,357.793
FDA_nonc,FDA_nonc788,Clc1cccc(Cl)c1-c1noc(C)c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O,5,3,5,3.2021201,112.74,470.33298
FDA_nonc,FDA_nonc789,Clc1cccc(Cl)c1S[C@@H](CCc1ccc(Cl)cc1)Cn1ccnc1,1,0,7,6.9033699,17.82,411.784
FDA_nonc,FDA_nonc790,Clc1cccc(F)c1-c1noc(C)c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O,5,3,5,2.68782,112.74,453.87799
FDA_nonc,FDA_nonc791,Clc1ccccc1-c1noc(C)c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O,5,3,5,2.5487199,112.74,435.888
FDA_nonc,FDA_nonc792,Clc1sc(cc1)C(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(N2CCOCC2=O)cc1,4,1,6,2.5199001,88.18,435.888
FDA_nonc,FDA_nonc793,Fc1c(N2C[C@H](N[C@H](C2)C)C)c(F)c2N(C=C(C(O)=O)C(=O)c2c1N)C1CC1,4,4,3,1.8672,98.900002,392.40601
FDA_nonc,FDA_nonc794,Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)c(OC)c1N1C[C@@H](NCC1)C,5,3,4,1.766,82.110001,375.39999
FDA_nonc,FDA_nonc795,Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1cc2OCOc2cc1,4,1,4,3.3264999,39.720001,329.371
FDA_nonc,FDA_nonc796,Ic1c(C(=O)NCC(O)CO)c(I)c(N(C(=O)C)CC(O)CO)c(I)c1C(=O)NCC(O)CO,9,8,15,-1.6275001,199.89,821.14099
FDA_nonc,FDA_nonc797,Ic1ccccc1[C@H](CCCCCCCCC(OCC)=O)C,1,0,12,6.0785999,26.299999,416.34299
FDA_nonc,FDA_nonc798,N(CCCC1c2c(C=Cc3c1cccc3)cccc2)C,1,1,4,4.3018999,12.03,263.384
FDA_nonc,FDA_nonc799,N(CCCN1c2c(CCc3c1cccc3)cccc2)(C)C,1,0,4,3.8749399,6.48,280.41501
FDA_nonc,FDA_nonc800,N(CC\C=C/1\c2c(CCc3c\1cccc3)cccc2)C,1,1,3,3.64363,12.03,263.384
FDA_nonc,FDA_nonc801,N1(CC2=C(CC1)c1c(cccc1)[C@H]2c1ccccc1)C,1,0,1,3.9212,3.24,261.36798
FDA_nonc,FDA_nonc802,N1CCCC[C@@H]1CC(C1CCCCC1)C1CCCCC1,1,1,4,5.2954001,12.03,277.496
FDA_nonc,FDA_nonc803,O(C(=O)C(C)(C)C)c1cc(ccc1OC(=O)C(C)(C)C)[C@@H](O)CNC,4,2,9,2.9379001,84.860001,351.44299
FDA_nonc,FDA_nonc804,O(C(=O)C(O)(C1CCCC1)c1ccccc1)C1CC[N+](C1)(C)C,2,1,5,2.7678001,46.529999,318.43698
FDA_nonc,FDA_nonc805,O(C(=O)C1(CCCCC1)C1CCCCC1)CCN(CC)CC,2,0,8,4.4022002,29.540001,309.49399
FDA_nonc,FDA_nonc806,O(C(=O)C=1[C@@H](C(C(OC)=O)=C(NC=1C)C#N)c1cc([N+](=O)[O-])ccc1)C(C)C,3,1,8,2.4578841,134.24001,385.37598
FDA_nonc,FDA_nonc807,O(C(=O)c1c2c([nH]c1)cccc2)C1CC2N3[C@@H](C1)CC(C2)C(=O)C3,3,1,3,2.5190001,62.400002,324.38
FDA_nonc,FDA_nonc808,O(C(c1ccccc1)c1ccccc1)C1CCN(CC1)C,2,0,4,3.9823,12.47,281.39899
FDA_nonc,FDA_nonc809,O(C)C=1C(=O)C(CCCCCCCCCCO)=C(C)C(=O)C=1OC,5,1,12,3.4623001,72.830002,338.444
FDA_nonc,FDA_nonc810,O(C)c1c(OC)cc(NCc2ccc3nc(nc(N)c3c2C)N)cc1OC,5,3,6,3.0069201,117.54,369.42499
FDA_nonc,FDA_nonc811,O(C)c1cc2C3N(CC(CC(C)C)C(=O)C3)CCc2cc1OC,4,0,4,3.33357,38.77,317.42899
FDA_nonc,FDA_nonc812,O(C)c1ccc(cc1)CC(NCC(O)c1cc(NC=O)c(O)cc1)C,5,4,9,2.3187699,90.82,344.41098
FDA_nonc,FDA_nonc813,O(C)c1ccc(cc1)C[C@H](NC[C@H](O)c1cc(NC=O)c(O)cc1)C,5,4,9,2.3187699,90.82,344.41098
FDA_nonc,FDA_nonc814,O(CC)C(=O)[C@@H](N[C@H](C(=O)N1[C@@H]2[C@H](C[C@H]1C(O)=O)CCCC2)C)CCC,5,3,10,1.9406,95.940002,368.474
FDA_nonc,FDA_nonc815,O(CCCCCOc1ccc(cc1)C(N)=N)c1ccc(cc1)C(N)=N,4,4,10,2.8828399,118.2,340.427
FDA_nonc,FDA_nonc816,O(CCCNC(=O)COC(=O)C)c1cc(ccc1)CN1CCCCC1,4,1,11,2.3871,67.870003,348.44299
FDA_nonc,FDA_nonc817,O1CCC[C@H]1C(=O)N1CCN(CC1)c1nc(N)c2cc(OC)c(OC)cc2n1,6,1,5,1.0568,103.04,387.44
FDA_nonc,FDA_nonc818,O1CCNC[C@H]1[C@@H](Oc1ccccc1OCC)c1ccccc1,4,1,6,3.2893,39.720001,313.397
FDA_nonc,FDA_nonc819,O1C[C@]2([C@H](CC1=O)CC[C@H]1[C@@H]3CC[C@@](O)(C)[C@]3(CC[C@@H]12)C)C,2,1,0,3.5431001,46.529999,306.44598
FDA_nonc,FDA_nonc820,O1Cc2c(cccc2)\C(\c2c1cccc2)=C\CCN(C)C,2,0,3,4.0460901,12.47,279.383
FDA_nonc,FDA_nonc821,O1[C@@H]2[C@]34CCN([C@H](Cc5c3c1c(O)cc5)[C@]4(O)CCC2=O)CC=C,5,2,2,1.30137,70,327.38
FDA_nonc,FDA_nonc822,O1[C@@H]2[C@]34[C@H]([C@H](N(CC3)C)Cc3c4c1c(OCC)cc3)C=C[C@@H]2O,4,1,2,1.89117,41.93,313.397
FDA_nonc,FDA_nonc823,O1[C@@]2([C@H]([C@H]3[C@H](CC2)[C@@]2(C(=CC(=O)C=C2)CC3)C)CCC1=O)C,2,0,0,3.5899,43.369999,300.39798
FDA_nonc,FDA_nonc824,O1c2c(cc3c(N(CC)C(=CC3=O)C(O)=O)c2CCC)C(=O)C=C1C(O)=O,6,4,5,2.17377,121.21,371.345
FDA_nonc,FDA_nonc825,O1c2c(cccc2)C(O)=C(CC=2C(Oc3c(cccc3)C=2O)=O)C1=O,4,2,2,3.1531,93.059998,336.29898
FDA_nonc,FDA_nonc826,O1c2c(cccc2)C(O)=C([C@@H](CC(=O)C)c2ccc([N+](=O)[O-])cc2)C1=O,3,1,5,3.5458,109.42,353.32999
FDA_nonc,FDA_nonc827,O1c2c(cccc2)C(O)=C([C@@H](CC(=O)C)c2ccccc2)C1=O,3,1,4,3.6375999,63.599998,308.33298
FDA_nonc,FDA_nonc828,O=C(N(C)C)Cc1n2C=C(C=Cc2nc1-c1ccc(cc1)C)C,2,0,4,3.37679,38.130001,307.397
FDA_nonc,FDA_nonc829,O=C1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@H](O)[C@]4(CC3)C)CCC2=C1)C,2,1,0,3.8792,37.299999,288.431
FDA_nonc,FDA_nonc830,O=C1N(N(C(=O)C1CCCC)c1ccccc1)c1ccccc1,2,0,5,3.7878001,40.619999,308.38098
FDA_nonc,FDA_nonc831,O=C1N2[C@H](c3c(CC2)cccc3)CN(C1)C(=O)C1CCCCC1,2,0,2,2.6303699,40.619999,312.41299
FDA_nonc,FDA_nonc832,O=C1N=C(NC=2NCC(NC1=2)CNc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N,7,10,10,-1.6787,207.27,445.436
FDA_nonc,FDA_nonc833,O=C1N=C(Nc2ncc(nc12)CNc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N,9,8,10,0.28330001,208.99001,441.40399
FDA_nonc,FDA_nonc834,O=C1Nc2cccnc2N(c2c1cccc2)C(=O)CN1CCN(CC1)C,5,1,3,1.5594,68.779999,351.41
FDA_nonc,FDA_nonc835,O=Cc1n2c(nc1)/C(/c1c(CC2)cccc1)=C\1/CCN(CC/1)C,3,0,1,2.86286,38.130001,307.397
FDA_nonc,FDA_nonc836,OC(=O)C(Cc1ccccc1)CC(=O)N1CC2C(CCCC2)C1,3,2,6,2.96857,57.610001,315.41299
FDA_nonc,FDA_nonc837,OC(=O)[C@H](NC(=O)C1CCC(CC1)C(C)C)Cc1ccccc1,3,3,7,3.26087,66.400002,317.42899
FDA_nonc,FDA_nonc838,OC1=C2CC[C@H]3[C@@H]4CCC(=O)[C@]4(CC[C@@H]3[C@]2(CCC1=O)C)C,3,1,0,3.9730999,54.369999,302.414
FDA_nonc,FDA_nonc839,OCC(N)(CCc1ccc(cc1)CCCCCCCC)CO,3,3,12,3.2042401,66.480003,307.478
FDA_nonc,FDA_nonc840,OC[C@@H](NC(=O)[C@@H]1C=C2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1)C,3,3,4,1.53457,68.360001,325.41199
FDA_nonc,FDA_nonc841,O[C@@](CCN1CCCC1)(C1CCCCC1)c1ccccc1,2,1,5,4.2519002,23.469999,287.44699
FDA_nonc,FDA_nonc842,O[C@@](CCN1CCCCC1)(C1CCCC1)c1ccccc1,2,1,5,4.2519002,23.469999,287.44699
FDA_nonc,FDA_nonc843,Oc1cc2[C@@]34[C@H]([C@H](N(CC3)CC=C)Cc2cc1)CCCC4,2,1,2,3.63657,23.469999,283.41501
FDA_nonc,FDA_nonc844,Oc1cc2c(C[C@H]3N(CC[C@]2(C)[C@H]3C)C\C=C(\C)/C)cc1,2,1,2,3.88257,23.469999,285.431
FDA_nonc,FDA_nonc845,Oc1ccc(cc1C(=O)N)C(O)CNC(CCc1ccccc1)C,4,4,8,2.23087,95.580002,328.41199
FDA_nonc,FDA_nonc846,S(=O)(=O)(Nc1ccc(cc1)CCN(CCOc1ccc(NS(=O)(=O)C)cc1)C)C,6,2,11,1.98287,104.81,441.573
FDA_nonc,FDA_nonc847,S(C[C@@H]1C[C@H]2[C@H](N(C1)CCC)Cc1c3c2cccc3[nH]c1)C,1,1,4,4.27107,19.030001,314.49701
FDA_nonc,FDA_nonc848,S1Cc2c(cccc2)\C(\c2c1cccc2)=C\CCN(C)C,1,0,3,4.7593899,3.24,295.44998
FDA_nonc,FDA_nonc849,S1[C@@H](Cc2ccc(OCCc3ncc(cc3)CC)cc2)C(=O)NC1=O,4,1,7,3.1595099,68.290001,356.44598
FDA_nonc,FDA_nonc850,S1[C@H]2N([C@@H](C(O)=O)C1(C)C)C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)c1ccccc1,5,3,3,1.5066,89.949997,389.47598
FDA_nonc,FDA_nonc851,S1[C@H]2N([C@@H](C(O)=O)C1(C)C)C(=O)[C@H]2NC(=O)c1c(noc1C)-c1ccccc1,5,3,5,1.8953201,112.74,401.44299
FDA_nonc,FDA_nonc852,S1c2c(N(c3c1cccc3)CCCN(C)C)cc(cc2)C(=O)C,2,0,5,4.4436002,23.549999,326.46399
FDA_nonc,FDA_nonc853,S1c2c(N(c3c1cccc3)C[C@@H](CN(C)C)C)cc(OC)cc2,2,0,5,4.4956002,15.71,328.47998
FDA_nonc,FDA_nonc854,S1c2c(N(c3c1cccc3)C[C@@H](N(C)C)C)cc(S(=O)(=O)N(C)C)cc2,3,0,5,3.4897001,43.860001,391.56
FDA_nonc,FDA_nonc855,S1c2c(N(c3c1cccc3)C[C@@H](N(C)C)C)cc(cc2)C(=O)C,2,0,4,4.4419999,23.549999,326.46399
FDA_nonc,FDA_nonc856,S1c2c(N(c3c1cccc3)C[C@@H](N(CC)CC)C)cccc2,1,0,5,5.0195999,6.48,312.48099
FDA_nonc,FDA_nonc857,S1c2c(N(c3c1cccc3)C[C@H](CN(C)C)C)cc(cc2)C#N,2,0,5,4.3586841,30.27,323.46399
FDA_nonc,FDA_nonc858,S=C(Oc1cc2c(cc1)cccc2)N(C)c1cc(ccc1)C,1,0,4,4.9483199,44.560001,307.41699
FDA_nonc,FDA_nonc859,n12CCCCc1nnc2CCN1CCN(CC1)c1ccccc1C,3,0,4,2.5538599,37.189999,325.45999
FDA_nonc,FDA_nonc860,n1ccccc1/C(=C/CN1CCCC1)/c1ccc(cc1)C,2,0,4,3.7348101,16.129999,278.39899
FDA_nonc,FDA_nonc861,o1c(c(nc1N(CCO)CCO)-c1ccccc1)-c1ccccc1,3,2,7,2.7995999,69.730003,324.38
FDA_nonc,FDA_nonc862,o1cccc1C(=O)N1CCN(CC1)c1nc(N)c2cc(OC)c(OC)cc2n1,5,1,5,1.7846,106.95,383.40799
FDA_nonc,FDA_nonc863,o1nc2c(n1)cccc2[C@@H]1C(C(OC(C)C)=O)=C(NC(C)=C1C(OC)=O)C,4,1,6,2.5822001,103.55,371.39301
FDA_nonc,FDA_nonc864,s1c2c(cc1)\C(\c1c(CC2=O)cccc1)=C\1/CCN(CC/1)C,2,0,0,3.83166,20.309999,309.43298
FDA_nonc,FDA_nonc865,s1cc(nc1N)/C(=N/OC)/C(=O)N[C@H]1[C@H]2SCC(C[N+]3(CCCC3)C)=C(N2C1=O)C(=O)[O-],4,2,8,-1.2799,150.03999,480.57001
FDA_nonc,FDA_nonc866,s1cccc1C(O)(C(OC1C[C@H]2[N+]([C@H]([C@H]3O[C@@H]23)C1)(C)C)=O)c1sccc1,3,1,5,2.6572001,59.060001,392.51999
FDA_nonc,FDA_nonc867,s1cccc1C/C(/O)=N/[C@@H]1[C@@H]2SCC(C[n+]3ccccc3)=C(N2C1=O)C(=O)[O-],3,1,6,0.78886998,96.910004,415.49399
FDA_nonc,FDA_nonc868,s1cccc1CCN(CCC)[C@H]1CCc2c(C1)cccc2O,2,1,6,4.2656102,23.469999,315.48099
FDA_nonc,FDA_nonc869,s1cnc(C)c1\C=C/C=1CS[C@H]2N(C=1C(O)=O)C(=O)[C@H]2NC(=O)\C(=N/OC)\c1nc(sc1)N,7,4,8,1.29272,160.10001,506.58798
FDA_nonc,FDA_nonc870,Brc1c(nc(nc1Oc1c(cc(cc1C)C#N)C)Nc1ccc(cc1)C#N)N,4,2,6,4.7174082,120.64,435.285
FDA_nonc,FDA_nonc871,Clc1cc(Cl)ccc1[C@@H](OCc1c2c(sc1)c(Cl)ccc2)Cn1ccnc1,2,0,6,7.6444001,27.049999,437.77798
FDA_nonc,FDA_nonc872,Clc1cc2N(c3c(Sc2cc1)cccc3)CCCN1CCN(CC1)C,2,0,4,4.5802002,9.7200003,373.952
FDA_nonc,FDA_nonc873,Clc1cc2c(N(C)C(=O)CN3[C@]2(OC(=CC3=O)C)c2ccccc2)cc1,3,0,1,3.5915999,49.849998,368.81998
FDA_nonc,FDA_nonc874,Clc1cc2nccc(Nc3cc(CN(CC)CC)c(O)cc3)c2cc1,3,2,6,5.4456,48.389999,355.86899
FDA_nonc,FDA_nonc875,Clc1ccc(cc1)C(=O)c1ccc(OC(C(OC(C)C)=O)(C)C)cc1,3,0,7,4.6799998,52.599998,360.83701
FDA_nonc,FDA_nonc876,Clc1ccc(cc1)[C@@H](OCCN1CCCCC1)c1ccccc1,2,0,6,5.0274,12.47,329.871
FDA_nonc,FDA_nonc877,Clc1ccccc1[C@@H]1C(C(OCC)=O)=C(NC(C)=C1C(OC)=O)COCCN,4,2,10,2.2663,99.879997,408.88199
FDA_nonc,FDA_nonc878,FC(F)(CCCC)[C@@]1(O[C@H]2[C@H](CC1)[C@H](CCCCCCC(O)=O)C(=O)C2)O,5,3,11,4.3098998,83.830002,390.46698
FDA_nonc,FDA_nonc879,FC(F)(F)c1c2nccc(Nc3ccccc3C(OC[C@@H](O)CO)=O)c2ccc1,4,3,8,3.8187001,91.68,406.35999
FDA_nonc,FDA_nonc880,FC(F)(F)c1cc(N2CCN(CC2)CCN2c3c(NC2=O)cccc3)ccc1,2,1,5,4.191,38.82,390.409
FDA_nonc,FDA_nonc881,FCCOCCOCCOc1ncc(cc1)\C=C\c1ccc(NC)cc1,3,1,12,3.6752,52.610001,360.42899
FDA_nonc,FDA_nonc882,F[C@@]12[C@H]([C@@H]3CC[C@@](O)(C)[C@]3(C[C@@H]1O)C)CCC1=CC(=O)CC[C@@]12C,3,2,0,3.3322001,57.529999,336.44699
FDA_nonc,FDA_nonc883,Fc1cc(F)ccc1CNC(=O)C1=CN2C(=C(O)C1=O)C(=O)N1[C@@H](OCC[C@H]1C)C2,5,2,4,1.3627,99.18,419.384
FDA_nonc,FDA_nonc884,Fc1cc(F)ccc1N1C=C(C(O)=O)C(=O)c2cc(F)c(nc12)N1C[C@@H]2[C@H](C1)C2N,5,3,3,2.1951001,99.760002,416.35898
FDA_nonc,FDA_nonc885,Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)c(C#N)c1N1C[C@@H]2NCCO[C@H]2C1,6,3,4,1.007984,105.9,398.39398
FDA_nonc,FDA_nonc886,Fc1ccc(cc1)CNC(=O)C=1N=C(N(C)C(=O)C=1O)C(NC(=O)c1oc(nn1)C)(C)C,7,3,8,1.24842,150.02,444.423
FDA_nonc,FDA_nonc887,Fc1ccc(cc1)[C@@]1(OCc2cc(ccc12)C#N)CCCN(C)C,3,0,6,4.3908839,36.259998,324.39899
FDA_nonc,FDA_nonc888,Fc1ccc(cc1)[C@]1(OCc2cc(ccc12)C#N)CCCN(C)C,3,0,6,4.3908839,36.259998,324.39899
FDA_nonc,FDA_nonc889,N(CCCC12CCC(c3c1cccc3)c1c2cccc1)C,1,1,4,4.2114,12.03,277.41098
FDA_nonc,FDA_nonc890,N(CCCN1c2c(cccc2)C(c2c1cccc2)(C)C)(C)C,1,0,4,4.4157,6.48,294.44199
FDA_nonc,FDA_nonc891,N(CCCc1ccccc1)(CCCc1ccccc1)CC,1,0,9,4.5738401,3.24,281.44299
FDA_nonc,FDA_nonc892,N(CC\C=C/1\c2c(C=Cc3c\1cccc3)cccc2)(C)C,1,0,3,4.3710899,3.24,275.39499
FDA_nonc,FDA_nonc893,N(C[C@@H](CN1c2c(CCc3c1cccc3)cccc2)C)(C)C,1,0,4,4.1209402,6.48,294.44199
FDA_nonc,FDA_nonc894,O(C(=O)C(CO)c1ccccc1)C1C[C@@H]2[N+]([C@H](C1)CC2)(C(C)C)C,2,1,6,2.8541,46.529999,332.46399
FDA_nonc,FDA_nonc895,O(C(=O)C1(N(C(=O)CC)c2ccccc2)CCN(CC1)CCC(OC)=O)C,4,0,10,2.0002999,76.150002,376.453
FDA_nonc,FDA_nonc896,O(C(=O)C=1[C@H](C(C(OC)=O)=C(NC=1C)C)c1ccccc1[N+](=O)[O-])CC(C)C,2,1,8,3.2018001,110.45,388.41998
FDA_nonc,FDA_nonc897,O(C)c1cc(ccc1OC)CCNC[C@H](O)COc1cc(ccc1)C,5,2,10,2.5841899,59.950001,345.439
FDA_nonc,FDA_nonc898,O(C)c1cc(ccc1OC)Cc1nccc2c1cc(OC)c(OC)c2,5,0,6,3.8599701,49.810001,339.39099
FDA_nonc,FDA_nonc899,O(C)c1cc2c(nccc2C(O)C2N3CC(C(C2)CC3)C=C)cc1,4,1,4,3.2686999,45.59,324.42398
FDA_nonc,FDA_nonc900,O(C)c1cc2c(nccc2[C@@H](O)[C@H]2[N@@]3C[C@@H]([C@H](C2)CC3)C=C)cc1,4,1,4,3.2686999,45.59,324.42398
FDA_nonc,FDA_nonc901,O(C)c1cc2c(nccc2[C@H](O)[C@@H]2N3C[C@@H]([C@H](C2)CC3)C=C)cc1,4,1,4,3.2686999,45.59,324.42398
FDA_nonc,FDA_nonc902,O(CC)C(=O)[C@@H](N[C@H](C(=O)N1CCC[C@H]1C(O)=O)C)CCc1ccccc1,5,3,11,1.60457,95.940002,376.453
FDA_nonc,FDA_nonc903,O(CC1=NCCCN1C)C(=O)[C@@](O)(C1CCCCC1)c1ccccc1,3,1,6,3.0432,62.130001,344.45499
FDA_nonc,FDA_nonc904,O(CCCC)c1nc2c(cccc2)c(c1)C(=O)NCCN(CC)CC,3,1,11,3.4853001,54.459999,343.47098
FDA_nonc,FDA_nonc905,O(CCCCc1nnnn1C1CCCCC1)c1cc2CCC(=O)Nc2cc1,5,1,7,3.5601399,81.93,369.46899
FDA_nonc,FDA_nonc906,O1C2(c3c(cccc3)C1=O)c1c(Oc3c2ccc(O)c3)cc(O)cc1,3,2,0,3.9772999,75.989998,332.311
FDA_nonc,FDA_nonc907,O\1[C@@H]2[C@H](C/C/1=C\CCCC(O)=O)[C@@H](\C=C\[C@@H](O)CCCCC)[C@H](O)C2,5,4,10,3.4085,86.989998,352.47098
FDA_nonc,FDA_nonc908,O1[C@H]2[C@@]13CC[C@H]1[C@@H]4CC[C@H](O)[C@]4(CC[C@@H]1[C@]3(CC(C#N)=C2O)C)C,4,2,1,3.4668839,76.779999,329.44
FDA_nonc,FDA_nonc909,O=C(N)C1(c2c(-c3c1cccc3)cccc2)CCCNC(C)C,2,2,6,3.2165999,55.119999,308.42499
FDA_nonc,FDA_nonc910,O=C(N[C@H]1C=C2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1)N(CC)CC,2,2,5,2.8413701,51.369999,338.45499
FDA_nonc,FDA_nonc911,O=C1CCC=2C(=C1)CC[C@H]1[C@@H]3CC[C@@](O)(CC#N)[C@]3(CCC1=2)C,3,1,2,3.837184,61.09,311.42499
FDA_nonc,FDA_nonc912,O=C1CC[C@@H]2[C@@H]3[C@H]([C@@H]4CC[C@@](O)(C#C)[C@]4(CC3)C)CCC2=C1,2,1,1,3.4925079,37.299999,298.42599
FDA_nonc,FDA_nonc913,O=C1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@@](O)(C)[C@]4(CC3)C)CCC2=C1)C,2,1,0,4.2693,37.299999,302.45801
FDA_nonc,FDA_nonc914,O=C1C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@H]1CCCCCCC(O)=O,5,4,13,3.4751,94.830002,354.487
FDA_nonc,FDA_nonc915,O=C1C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@H]1C\C=C/CCCC(O)=O,5,4,12,3.2511001,94.830002,352.47098
FDA_nonc,FDA_nonc916,O=C1C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@]4(CC[C@@H]3[C@]2(C[C@H]1C)C)C,2,1,0,4.2051001,37.299999,304.474
FDA_nonc,FDA_nonc917,OC(=O)\C=C(\C=C\C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C,2,2,5,5.6026001,37.299999,300.44199
FDA_nonc,FDA_nonc918,OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC,2,2,15,6.4407001,37.299999,306.48999
FDA_nonc,FDA_nonc919,OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC,2,2,13,5.9927001,37.299999,302.45801
FDA_nonc,FDA_nonc920,OC(=O)\C=C(/C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)\C,2,2,5,5.6026001,37.299999,300.44199
FDA_nonc,FDA_nonc921,OC(=O)\C=C(\C=C\C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C,2,2,5,5.6026001,37.299999,300.44199
FDA_nonc,FDA_nonc922,OC[C@@H](NC(=O)[C@@H]1C=C2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1)CC,3,3,5,1.92467,68.360001,339.439
FDA_nonc,FDA_nonc923,OC\C=C(\C=C\C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C,1,1,5,5.5103002,20.23,286.45898
FDA_nonc,FDA_nonc924,O[C@@](CCN1CCCCC1)(C1CCCCC1)c1ccccc1,2,1,5,4.6420002,23.469999,301.474
FDA_nonc,FDA_nonc925,O[C@H]1C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@H]1C\C=C/CCCC(O)=O,5,5,12,3.0429001,97.989998,354.487
FDA_nonc,FDA_nonc926,O[C@H]1N2[C@@H]3C4[C@@H](C[C@H]2[C@@H]2N(c5c([C@@]2(C3)[C@@H]4O)cccc5)C)[C@@H]1CC,3,2,1,1.5545,46.939999,326.44
FDA_nonc,FDA_nonc927,P(OCOC(=O)C(C)(C)C)(OCOC(=O)C(C)(C)C)(=O)COCCn1c2ncnc(N)c2nc1,9,1,15,1.8987,166.98,501.47699
FDA_nonc,FDA_nonc928,S(=O)(=O)(N)c1cc(ccc1OC)C[C@H](NCCOc1ccccc1OCC)C,5,2,11,2.3408699,99.879997,408.51898
FDA_nonc,FDA_nonc929,S(=O)(=O)(NC(=O)NN1CCCCCC1)c1ccc(cc1)CCNC(=O)c1noc(c1)C,6,3,10,1.73439,133.64,449.53198
FDA_nonc,FDA_nonc930,S(=O)(=O)(N[C@H]1C[C@H]2[C@H](N(C1)CCC)Cc1c(C2)c(O)ccc1)N(CC)CC,4,2,7,2.13604,72.879997,395.56799
FDA_nonc,FDA_nonc931,S(=O)(=O)(Nc1ccc(cc1)[C@@H](O)CCCN(CCCCCCC)CC)C,4,2,14,4.2595,69.639999,384.58499
FDA_nonc,FDA_nonc932,S(=O)(C)c1ccc(cc1)\C=C\1/c2c(cc(F)cc2)C(CC(O)=O)=C/1C,3,2,4,4.3655,73.580002,356.41699
FDA_nonc,FDA_nonc933,S(CC=1CO[C@H]2N(C=1C(O)=O)C(=O)[C@@]2(OC)NC(=O)C(C(O)=O)c1ccc(O)cc1)c1nnnn1C,12,6,10,-0.76849997,206.3,520.479
FDA_nonc,FDA_nonc934,S(O)(=O)(=O)c1cc2c(cc1C(C)C)CC[C@H]1[C@@](CCC[C@@]12C)(C(O)=O)C,5,5,3,3.58587,91.669998,380.505
FDA_nonc,FDA_nonc935,S1[C@@H]2N([C@H](C(O)=O)C1(C)C)C(=O)[C@@H]2NC(=O)[C@@H](NC(=O)N1CCNC1=O)c1ccccc1,6,5,8,0.18970001,148.14999,461.49899
FDA_nonc,FDA_nonc936,S1[C@H]2N(C(C(O)=O)=C(C1)CSc1nnnn1CC(O)=O)C(=O)[C@H]2NC(=O)Cc1ccccc1CN,10,6,11,-0.17743,193.63,519.56299
FDA_nonc,FDA_nonc937,S1c2c(C(=O)c3c1cccc3)c(NCCN(CC)CC)ccc2C,2,1,6,4.4443202,32.34,340.491
FDA_nonc,FDA_nonc938,S1c2c(N(c3c1cccc3)C[C@@H](N(C)C)C)cc(cc2)C(=O)CC,2,0,5,4.8320999,23.549999,340.491
FDA_nonc,FDA_nonc939,S1c2c(N(c3c1cccc3)C[C@@H]1C3CCN(C1)CC3)cccc2,1,0,2,4.6311002,6.48,322.47598
FDA_nonc,FDA_nonc940,S1c2c(cccc2)C(c2c1cccc2)C[C@H]1CCCN(C1)C,1,0,2,5.0149999,3.24,309.47699
FDA_nonc,FDA_nonc941,[N+]1(CCC(CC1)=C(c1ccccc1)c1ccccc1)(C)C,0,0,2,4.1759901,0,278.41901
FDA_nonc,FDA_nonc942,n1c/2c(CCc3c(cccc3)\C\2=C\2/CCN(CC/2)C)ccc1,2,0,0,3.52493,16.129999,290.41
FDA_nonc,FDA_nonc943,n1ccccc1[C@@H](C)C=1c2c(CC=1CCN(C)C)cccc2,2,0,5,4.1466699,16.129999,292.42599
FDA_nonc,FDA_nonc944,s1c2CCN(Cc2cc1OC(=O)C)[C@@H](C(=O)C1CC1)c1ccccc1F,3,0,6,4.2528701,46.610001,373.448
FDA_nonc,FDA_nonc945,s1ccc(C)c1\C(=C\CCN1C[C@@H](CCC1)C(O)=O)\c1sccc1C,3,2,6,4.8621302,40.540001,375.55701
FDA_nonc,FDA_nonc946,ClCOC(=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,4,2,3,2.7356999,83.830002,394.89499
FDA_nonc,FDA_nonc947,Cl\C(\Cl)=C\C1C(C)(C)C1C(OCc1cc(Oc2ccccc2)ccc1)=O,1,0,7,6.3797002,35.529999,391.29398
FDA_nonc,FDA_nonc948,Clc1c(N2CCN(CC2)CCC2CCC(NC(=O)N(C)C)CC2)cccc1Cl,2,1,7,4.3354998,38.82,427.41998
FDA_nonc,FDA_nonc949,Clc1c(cccc1Cl)[C@@H]1C(C(OCOC(=O)CCC)=O)=C(NC(C)=C1C(OC)=O)C,3,1,10,4.2452002,90.93,456.32199
FDA_nonc,FDA_nonc950,Clc1c2c(C(=O)C=3[C@H](C[C@@H]4[C@@](O)(C(=O)C(C(=O)N)=C(O)[C@H]4N(C)C)C=3O)[C@@H]2O)c(O)cc1,9,8,2,0.36039999,181.62,464.858
FDA_nonc,FDA_nonc951,Clc1cc2N(c3c(Sc2cc1)cccc3)CCCN1CCN(CC1)CCO,3,1,6,3.9426999,29.950001,403.978
FDA_nonc,FDA_nonc952,Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2c1cccc2,3,1,4,3.8089399,48.470001,412.94501
FDA_nonc,FDA_nonc953,Clc1cc2c(N(CCN(CC)CC)C(=O)CN=C2c2ccccc2F)cc1,3,0,6,4.0049,35.91,387.88599
FDA_nonc,FDA_nonc954,Clc1ccc(cc1)C1(O)CCN(CC1)CCCC(=O)c1ccc(F)cc1,3,1,6,4.7371001,40.540001,375.871
FDA_nonc,FDA_nonc955,Clc1ccc(cc1)[C@@H](N1CCN(CC1)CCOCC(O)=O)c1ccccc1,5,2,8,3.2437,53.009998,388.89499
FDA_nonc,FDA_nonc956,Clc1ccc(cc1)[C@@H](N1CCN(CC1)CCOCCO)c1ccccc1,4,1,8,3.1514001,35.939999,374.91199
FDA_nonc,FDA_nonc957,Clc1ccc(cc1)[C@@](OCC[C@@H]1N(CCC1)C)(C)c1ccccc1,2,0,6,5.4159002,12.47,343.89798
FDA_nonc,FDA_nonc958,Clc1ccc(cc1)[C@H](OC1CCN(CC1)CCCC(O)=O)c1ncccc1,5,2,8,4.2656999,62.66,388.89499
FDA_nonc,FDA_nonc959,Clc1ccc(cc1Cc1ccc(OCC)cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,6,4,6,1.93987,99.379997,408.87799
FDA_nonc,FDA_nonc960,Clc1cccc(\N=C(/O)\c2ccccc2)c1CN(CC(=O)N1CCOCC1)C,5,1,7,3.5332999,65.370003,401.89398
FDA_nonc,FDA_nonc961,FC(F)(F)c1cc(N2CCN(CC2)CCc2n3C[C@H]4[C@H](CCC4)c3nn2)ccc1,3,0,5,4.1367698,37.189999,405.46799
FDA_nonc,FDA_nonc962,FCCOCCOCCOc1ccc(cc1)\C=C\c1ccc(NC)cc1,3,1,12,4.2802,39.720001,359.44098
FDA_nonc,FDA_nonc963,F[C@@]12[C@H]([C@@H]3CC[C@](O)(C(=O)CO)[C@]3(C[C@@H]1O)C)CCC1=CC(=O)CC[C@@]12C,5,3,2,1.8737,94.830002,380.45599
FDA_nonc,FDA_nonc964,F[C@@]12[C@H]([C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@]3(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@@]12C,6,4,2,0.62050003,115.06,394.439
FDA_nonc,FDA_nonc965,Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)c(OC)c1N1C[C@H]2[C@H](NCCC2)C1,5,3,4,2.1561,82.110001,401.43799
FDA_nonc,FDA_nonc966,N(C[C@H](CC1c2c(CCc3c1cccc3)cccc2)C)(C)C,1,0,4,4.5048399,3.24,293.45398
FDA_nonc,FDA_nonc967,N(Cc1c2c(ccc1)cccc2)(C\C=C\c1ccccc1)C,1,0,5,5.2514,3.24,287.40601
FDA_nonc,FDA_nonc968,N(Cc1c2c(ccc1)cccc2)(C\C=C\C#CC(C)(C)C)C,1,0,6,5.1437082,3.24,291.43799
FDA_nonc,FDA_nonc969,N1(CCC(CC1)=C1c2c(C=Cc3c1cccc3)cccc2)C,1,0,0,4.5151901,3.24,287.40601
FDA_nonc,FDA_nonc970,NC1(CN(CN(C1)CC(CCCC)CC)CC(CCCC)CC)C,3,1,12,4.7117,32.5,339.612
FDA_nonc,FDA_nonc971,O(C(=O)C(O)(c1ccccc1)c1ccccc1)[C@H]1CCC[N+](C1)(C)C,2,1,5,3.016,46.529999,340.44299
FDA_nonc,FDA_nonc972,O(C(=O)C=1[C@H](C(C(OCCOC)=O)=C(NC=1C)C)c1cc([N+](=O)[O-])ccc1)C(C)C,3,1,10,2.9707999,119.68,418.44598
FDA_nonc,FDA_nonc973,O(C(c1ccccc1)c1ccccc1)C1C[C@@H]2N([C@H](C1)CC2)C,2,0,4,4.5132999,12.47,307.43698
FDA_nonc,FDA_nonc974,O(C)c1c(OC)cc(cc1OC)C(=O)NCc1ccc(OCCN(C)C)cc1,6,1,11,2.8492,69.260002,388.46399
FDA_nonc,FDA_nonc975,O(C)c1cc(C)c(\C=C\C(=C\C=C\C(=C\C(O)=O)\C)\C)c(C)c1C,3,2,6,5.1670599,46.529999,326.436
FDA_nonc,FDA_nonc976,O(C)c1cc2CC[C@H]3[C@@H]4CC[C@@](O)(C#C)[C@]4(CC[C@@H]3c2cc1)C,2,1,2,3.9155779,29.459999,310.43698
FDA_nonc,FDA_nonc977,O(CC)c1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CCN(CC1)C[C@H]1CCC=CC1,3,2,8,3.1262,113.41,402.495
FDA_nonc,FDA_nonc978,O(CC[N+](CC)(CC)C)C(=O)[C@@](O)(C1CCCCC1)c1ccccc1,2,1,9,3.7955999,46.529999,348.50699
FDA_nonc,FDA_nonc979,O(C[C@@H](O)CNCCC)c1ccccc1C(=O)CCc1ccccc1,4,2,11,3.24137,58.560001,341.45099
FDA_nonc,FDA_nonc980,O1C(OC2C(O)C(OC3OCC(O)(C)C(NC)C3O)C(N)CC2N)C(N)CCC1C(NC)C,12,8,7,-3.3275001,199.73,477.603
FDA_nonc,FDA_nonc981,O1Cc2c(cccc2)/C(/c2cc(ccc12)CC(O)=O)=C\CCN(C)C,4,2,5,3.6731601,49.77,337.41901
FDA_nonc,FDA_nonc982,O1[C@@H](CO)[C@H](O)[C@@H](O)[C@H](NC)[C@@H]1O[C@@H]1[C@@](O)(C=O)[C@@H](O[C@H]1O[C@@H]1[C@@H](NC(N)=N)[C@H](O)[C@@H](NC(N)=N)[C@H](O)[C@H]1O)C,15,14,11,-7.7417598,331.42999,581.58002
FDA_nonc,FDA_nonc983,O1[C@@H]2[C@]34[C@H]([C@H](N(CC3)C)Cc3c4c1c(OC(=O)C)cc3)C=C[C@@H]2OC(=O)C,4,0,4,1.98857,65.07,369.41699
FDA_nonc,FDA_nonc984,O1[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@H](O)[C@@H](NC)[C@]3(O)C)[C@H](NCC)C[C@@H]2N)[C@H](N)CC=C1CN,12,8,8,-3.2007,199.73,475.58698
FDA_nonc,FDA_nonc985,O1[C@H]2[C@@]34CCN([C@@H](Cc5c3c1c(O)cc5)[C@@]4(O)CC[C@H]2O)CC1CCC1,5,3,2,1.70727,73.160004,357.44998
FDA_nonc,FDA_nonc986,O1[C@H]2[C@@]34CC[N+]([C@@H](Cc5c3c1c(O)cc5)[C@@]4(O)CCC2=O)(CC1CC1)C,4,2,2,1.66997,66.760002,356.44199
FDA_nonc,FDA_nonc987,O1c2c([C@H]3[C@@H](CCC(=C3)C)C1(C)C)c(O)cc(c2)CCCCC,2,1,4,5.7357702,29.459999,314.46899
FDA_nonc,FDA_nonc988,O1c2c(cccc2)C(c2c1cccc2)C(OCC[N+](CC)(CC)C)=O,1,0,7,3.9538,35.529999,340.44299
FDA_nonc,FDA_nonc989,O=C(C(C[C@@H](N(C)C)C)(c1ccccc1)c1ccccc1)CC,2,0,7,4.2919998,20.309999,309.453
FDA_nonc,FDA_nonc990,O=C(N)[C@@](CCN(C(C)C)C(C)C)(c1ccccc1)c1ncccc1,3,1,8,3.3619001,59.220001,339.483
FDA_nonc,FDA_nonc991,O=C1C=C2CC[C@@H]3[C@@H]([C@]2(C=C1)C)C(=O)C[C@]1([C@H]3CC[C@]1(O)C(=O)CO)C,5,2,2,1.7658,91.669998,358.43399
FDA_nonc,FDA_nonc992,O=C1CC[C@@H]2[C@@H]3[C@H]([C@@H]4C=C[C@@](O)(C#C)[C@]4(CC3)CC)CCC2=C1,2,1,2,3.658608,37.299999,310.43698
FDA_nonc,FDA_nonc993,O=C1CC[C@@H]2[C@@H]3[C@H]([C@@H]4CC[C@@](O)(C#C)[C@]4(CC3)CC)CCC2=C1,2,1,2,3.8826079,37.299999,312.453
FDA_nonc,FDA_nonc994,O=C1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@H](C(=O)C)[C@]4(CC3)C)CCC2=C1)C,2,0,1,4.7234998,34.139999,314.46899
FDA_nonc,FDA_nonc995,O=C1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@](O)(C(=O)CO)[C@]4(C[C@@H]3O)C)CCC2=C1)C,5,3,2,1.7816,94.830002,362.466
FDA_nonc,FDA_nonc996,O=C1CC[C@]2([C@H]3[C@H]([C@@H]4CC[C@H](C(=O)C)[C@]4(CC3)C)C=CC2=C1)C,2,0,1,4.4994998,34.139999,312.453
FDA_nonc,FDA_nonc997,O=C1N(CCCCN2CCN(CC2)c2ncccn2)C(=O)CC2(C1)CCCC2,5,0,6,2.0882001,69.639999,385.51199
FDA_nonc,FDA_nonc998,O=C1N(N=NN1CC)CCN1CCC(N(C(=O)CC)c2ccccc2)(CC1)COC,6,0,10,2.9503,81.050003,416.526
FDA_nonc,FDA_nonc999,OC(=O)[C@H]1N(CCC1)C(=O)[C@@H](N[C@@H](CCc1ccccc1)C(O)=O)CCCCN,7,6,13,1.23517,132.96001,405.495
FDA_nonc,FDA_nonc1000,OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1,2,1,6,4.5001001,23.469999,309.453
FDA_nonc,FDA_nonc1001,OC(CCN1CCCCC1)(C1C2CC(C1)C=C2)c1ccccc1,2,1,5,4.2739,23.469999,311.46899
FDA_nonc,FDA_nonc1002,OC1(CCC2C3C(C4C(=C/C(=N/O)/CC4)CC3)CCC12CC)C#C,3,2,2,4.1437082,52.82,327.46799
FDA_nonc,FDA_nonc1003,OC1(CCC2C3C(CCC12C)C1(C(CC3)Cc2n[nH]cc2C1)C)C,3,3,0,4.1180401,48.91,328.5
FDA_nonc,FDA_nonc1004,OCC(NC(=O)[C@H]1C=C2[C@@H](N(C1)C)Cc1c3c2cccc3n(c1)C)CC,3,2,5,2.29427,57.5,353.466
FDA_nonc,FDA_nonc1005,O[C@H]1CC[C@@H]2[C@H](C[C@@H]3N(CCc4c5c([nH]c34)cccc5)C2)[C@H]1C(OC)=O,3,2,2,2.7425699,65.559998,354.44998
FDA_nonc,FDA_nonc1006,O[C@H]1C[C@H](O)[C@H](\C=C\[C@@](O)(CCCCC)C)[C@H]1C\C=C/CCCC(O)=O,5,5,12,3.4330001,97.989998,368.51398
FDA_nonc,FDA_nonc1007,O[C@]1(CC[C@H]2[C@H]3[C@@H]([C@@H]4C(CC3)=CCCC4)CC[C@]12C)CC=C,1,1,2,5.2564001,20.23,300.48599
FDA_nonc,FDA_nonc1008,Oc1cc2[C@]34CCCC[C@@]3(O)[C@@H](N(CC4)CC3CCC3)Cc2cc1,3,2,2,3.3655701,43.700001,327.46799
FDA_nonc,FDA_nonc1009,Oc1ccc(cc1)C(O)C(N1CCC(CC1)Cc1ccccc1)C,3,2,5,3.86427,43.700001,325.452
FDA_nonc,FDA_nonc1010,Oc1ccccc1-c1nc(nn1-c1ccc(cc1)C(O)=O)-c1ccccc1O,6,4,4,3.7107,108.47,373.36798
FDA_nonc,FDA_nonc1011,P(OCCCCCCCCCCCCCCCC)(OCC[N+](C)(C)C)(=O)[O-],2,0,20,4.6052999,52.599998,407.57599
FDA_nonc,FDA_nonc1012,S(=O)(=O)(NC(=O)NC1CCCCC1)c1ccc(cc1)CCNC(=O)c1ncc(nc1)C,6,3,10,2.07809,130.14999,445.54401
FDA_nonc,FDA_nonc1013,S(CCCC)c1ccc(cc1)[C@@H](SCCN(C)C)c1ccccc1,1,0,10,6.0584998,3.24,359.60199
FDA_nonc,FDA_nonc1014,S1CCC(c2cc(ccc12)C#Cc1ncc(cc1)C(OCC)=O)(C)C,2,0,5,4.4315081,39.189999,351.47
FDA_nonc,FDA_nonc1015,S1[C@H]2N([C@@H](C(O)=O)C1(C)C)C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(S(=O)(=O)C)C1=O)c1ccccc1,8,4,9,-0.1383,173.5,539.58997
FDA_nonc,FDA_nonc1016,S1[C@H]2N([C@@H](C(O)=O)C1(C)C)C(=O)[C@H]2NC(=O)c1c2c(ccc1OCC)cccc2,5,3,6,2.4837999,95.940002,414.48199
FDA_nonc,FDA_nonc1017,S1[C@H]2N([C@@H](C(OC(OC(OCC)=O)C)=O)C1(C)C)C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1,5,2,11,1.3913,137.25999,465.52698
FDA_nonc,FDA_nonc1018,S1[C@H]2N([C@@H](C(OCOC(=O)C(C)(C)C)=O)C1(C)C)C(=O)[C@H]2\N=C\N1CCCCCC1,4,0,8,2.4116001,88.510002,439.577
FDA_nonc,FDA_nonc1019,S1c2c(N(c3c1cccc3)CCC1N(CCCC1)C)cc(S(=O)C)cc2,2,0,4,4.9011002,42.759998,386.58398
FDA_nonc,FDA_nonc1020,S1c2c(N(c3c1cccc3)CCCN1CCC(O)CC1)cc(cc2)C#N,3,1,5,4.0077839,50.5,365.50101
FDA_nonc,FDA_nonc1021,S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)C)cc(cc2)C(F)(F)F,2,0,5,5.2571001,9.7200003,407.504
FDA_nonc,FDA_nonc1022,S1c2c(N(c3c1cccc3)CC[C@@H]1N(CCCC1)C)cc(SC)cc2,1,0,4,5.8856001,6.48,370.58499
FDA_nonc,FDA_nonc1023,S1c2c(N(c3ncccc13)C(OCCOCCN1CCCCC1)=O)cccc2,4,0,8,4.3234,54.900002,399.51498
FDA_nonc,FDA_nonc1024,S1c2c(cccc2)C(=Nc2c1cccc2)N1CCN(CC1)CCOCCO,4,1,6,2.8559999,48.299999,383.51599
FDA_nonc,FDA_nonc1025,SCC(=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,4,2,2,2.7191,113.4,378.53299
FDA_nonc,FDA_nonc1026,s1c(ccc1N(Cc1cc2c(NC(=NC2=O)C)cc1)C)C(=O)N[C@@H](CCC(O)=O)C(O)=O,7,6,10,2.6828001,148.39999,458.495
FDA_nonc,FDA_nonc1027,s1cc(nc1N)CC(=O)Nc1ccc(cc1)CCNC[C@H](O)c1ccccc1,4,4,10,2.86764,100.27,396.51498
FDA_nonc,FDA_nonc1028,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,4,2,2,2.9981,74.599998,410.91299
FDA_nonc,FDA_nonc1029,Cl[C@@]12[C@H]([C@@H]3C[C@@H](C)[C@](O)(C(=O)CCl)[C@]3(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@@]12C,4,2,2,3.4115,74.599998,427.36798
FDA_nonc,FDA_nonc1030,Cl[C@H]1[C@@H]2[C@@H]([C@@]3(C(=CC(=O)C=C3)C1)C)[C@@H](O)C[C@]1([C@H]2C[C@@H](C)[C@]1(O)C(=O)CO)C,5,3,2,2.0209,94.830002,408.922
FDA_nonc,FDA_nonc1031,Clc1c2c(C(=O)C=3[C@H](C[C@@H]4[C@@](O)(C(=O)C(C(O)=N)=C(O)[C@H]4N(C)C)C=3O)[C@@]2(O)C)c(O)cc1,10,9,2,1.80047,182.61,478.88498
FDA_nonc,FDA_nonc1032,Clc1cc(Cl)ccc1-n1nc(C(=O)NN2CCCCC2)c(C)c1-c1ccc(Cl)cc1,3,1,5,5.9386201,50.16,463.79599
FDA_nonc,FDA_nonc1033,Clc1cc2NC(=O)N(c2cc1)C1CCN(CC1)CCCN1c2c(NC1=O)cccc2,3,2,5,4.5984998,67.919998,425.91998
FDA_nonc,FDA_nonc1034,Clc1cc2c(cc1)\C(\c1ncccc1CC2)=C\1/CCN(CC/1)C(OCC)=O,2,0,3,4.70503,42.43,382.89099
FDA_nonc,FDA_nonc1035,Clc1cc\2c(Sc3c(cccc3)/C/2=C/CCN2CCN(CC2)CCO)cc1,3,1,5,4.0535898,26.709999,400.974
FDA_nonc,FDA_nonc1036,Clc1ccc(NC(NC(NCCCCCCNC(NC(Nc2ccc(Cl)cc2)=N)=N)=N)=N)cc1,4,10,17,4.1752801,167.58,505.45798
FDA_nonc,FDA_nonc1037,Clc1ccc(cc1)C1CCC(CC1)C1=C(O)C(=O)c2c(cccc2)C1=O,3,2,2,5.5050998,54.369999,366.84399
FDA_nonc,FDA_nonc1038,Clc1ccc(cc1)CC1=NN([C@H]2CCCN(CC2)C)C(=O)c2c1cccc2,3,0,3,4.2268701,35.91,381.90698
FDA_nonc,FDA_nonc1039,Clc1ccccc1C(n1ccnc1)(c1ccccc1)c1ccccc1,1,0,4,5.6882,17.82,344.845
FDA_nonc,FDA_nonc1040,Clc1nc(n(Cc2ccc(cc2)-c2ccccc2-c2nn[nH]n2)c1CO)CCCC,6,3,8,4.7995701,92.510002,422.91998
FDA_nonc,FDA_nonc1041,F[C@@H]1C2=CC(=O)C=C[C@@]2([C@@H]2[C@H]([C@@H]3C[C@@H](C)[C@H](C(=O)CO)[C@]3(C[C@@H]2O)C)C1)C,4,2,2,2.6366999,74.599998,376.46799
FDA_nonc,FDA_nonc1042,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)CO)[C@]3(C[C@@H]2O)C)C1)C,5,3,2,1.7516,94.830002,392.46698
FDA_nonc,FDA_nonc1043,F[C@@]12[C@H]([C@@H]3CC(=C)[C@](O)(C(=O)CO)[C@]3(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@@]12C,5,3,2,1.8158,94.830002,390.45099
FDA_nonc,FDA_nonc1044,F[C@@]12[C@H]([C@@H]3CC[C@](O)(C(=O)C)[C@]3(C[C@@H]1O)C)C[C@@H](C1=CC(=O)C=C[C@@]12C)C,4,2,1,2.9233,74.599998,376.46799
FDA_nonc,FDA_nonc1045,F[C@@]12[C@H]([C@@H]3C[C@@H](C)[C@H](C(=O)CO)[C@]3(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@@]12C,4,2,2,2.7808001,74.599998,376.46799
FDA_nonc,FDA_nonc1046,F[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,4,2,2,2.7288001,74.599998,394.45798
FDA_nonc,FDA_nonc1047,F[C@@]12[C@H]([C@@H]3C[C@@H](C)[C@](O)(C(=O)CO)[C@]3(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@@]12C,5,3,2,1.8957,94.830002,392.46698
FDA_nonc,FDA_nonc1048,F[C@@]12[C@H]([C@@H]3C[C@H](C)[C@](O)(C(=O)CO)[C@]3(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@@]12C,5,3,2,1.8957,94.830002,392.46698
FDA_nonc,FDA_nonc1049,F[C@@]12[C@H]([C@@H]3C[C@H](C)[C@](O)(C(=O)CO)[C@]3(C[C@@H]1O)C)C[C@H](F)C1=CC(=O)C=C[C@@]12C,5,3,2,1.8437001,94.830002,410.457
FDA_nonc,FDA_nonc1050,Fc1cc2CCC(Oc2cc1)C(O)CNCC(O)C1Oc2c(cc(F)cc2)CC1,5,3,6,2.3635399,70.949997,405.44098
FDA_nonc,FDA_nonc1051,Fc1ccc(cc1)C(=O)CCCN1CCC(N2c3c(NC2=O)cccc3)=CC1,3,1,6,4.4303002,52.650002,379.435
FDA_nonc,FDA_nonc1052,N(CCCN(CC)CC)(C1Cc2c(C1)cccc2)c1ccccc1,1,0,8,4.39224,6.48,322.496
FDA_nonc,FDA_nonc1053,O(C(=O)C(O)(c1ccccc1)c1ccccc1)[C@@H]1C2CC[N+](C1)(CC2)C,2,1,5,3.016,46.529999,352.45398
FDA_nonc,FDA_nonc1054,O(C(=O)C)c1ccc(cc1)C(c1ccc(OC(=O)C)cc1)c1ncccc1,3,0,7,4.1124001,65.489998,361.397
FDA_nonc,FDA_nonc1055,O(C(=O)C1(CCN(CC1)CCc1ccc(N)cc1)c1ccccc1)CC,2,1,7,3.40817,55.560001,352.478
FDA_nonc,FDA_nonc1056,O(C(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)CC,1,0,15,6.4712,26.299999,330.51199
FDA_nonc,FDA_nonc1057,O(C)C1=CC=C2c3c(cc(OC)c(OC)c3OC)CC[C@H](NC(=O)C)C2=CC1=O,6,1,6,2.5860701,83.089996,399.44299
FDA_nonc,FDA_nonc1058,O(C)c1c(OC)cc(cc1OC)C(OC[C@@](N(C)C)(CC)c1ccccc1)=O,5,0,10,4.0478001,57.23,387.47598
FDA_nonc,FDA_nonc1059,O(C)c1cc(ccc1OC)C1=NN=C(C)[C@H](c2c1cc(OC)c(OC)c2)CC,6,0,6,4.4415002,61.639999,382.45999
FDA_nonc,FDA_nonc1060,O(C)c1ccc(cc1)C(=O)Nc1ccccc1CC[C@@H]1N(CCCC1)C,3,1,7,4.3643699,41.57,352.478
FDA_nonc,FDA_nonc1061,O(CC#CCN(CC)CC)C(=O)[C@@](O)(C1CCCCC1)c1ccccc1,3,1,10,3.654408,49.77,357.49399
FDA_nonc,FDA_nonc1062,O([C@]([C@@H](CN(C)C)C)(Cc1ccccc1)c1ccccc1)C(=O)CC,2,0,9,4.5869699,29.540001,339.479
FDA_nonc,FDA_nonc1063,O1C[C@H]2[C@@H]([C@H](c3c(cc4OCOc4c3)[C@@H]2O)c2cc(OC)c(OC)c(OC)c2)C1=O,7,1,4,2.5046999,92.68,414.41
FDA_nonc,FDA_nonc1064,O1[C@H](CN)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H](NC(=O)[C@@H](O)CCN)C[C@@H]1N,17,13,11,-8.4242001,331.94,585.60797
FDA_nonc,FDA_nonc1065,O1[C@H](CO)[C@@H](O)[C@H](N)[C@@H](O)[C@H]1O[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2N)CN)[C@@H](N)C[C@H]1NC(=O)[C@@H](O)CCN,15,11,11,-6.3994002,297.26999,552.62598
FDA_nonc,FDA_nonc1066,O1c2c(OC1)cc1c(c2)C(C(C(O)=O)C(CO)C1O)c1cc(OC)c(OC)c(OC)c1,9,4,6,2.0248001,123.91,432.42499
FDA_nonc,FDA_nonc1067,O1c2cc(ccc2OC1)[C@H]1N2[C@H](Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)C,4,1,1,2.3067701,74.870003,389.41098
FDA_nonc,FDA_nonc1068,O=C1C=C2[C@@]([C@@H]3[C@H]([C@@H]4CC[C@](O)(C(=O)CO)[C@]4(C[C@@H]3O)C)C[C@@H]2C)(C=C1)C,5,3,2,1.8036,94.830002,374.47699
FDA_nonc,FDA_nonc1069,O=C1CC[C@@H]2[C@@H]3[C@H]([C@@H]4CC[C@@](O)(C#C)[C@]4(CC3=C)CC)CCC2=C1,2,1,2,4.048708,37.299999,324.46399
FDA_nonc,FDA_nonc1070,O=C1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@H](C(=O)C)[C@]4(C[C@@H]3O)C)C[C@@H](C2=C1)C)C,3,1,1,3.9403,54.369999,344.495
FDA_nonc,FDA_nonc1071,O=C1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@H](OC(=O)CC)[C@]4(CC3)C)CCC2=C1)C,2,0,3,4.8400998,43.369999,344.495
FDA_nonc,FDA_nonc1072,O=C1CC[C@]2([C@H]3[C@@H]([C@H]4CC[C@](O)(CCC(O)=O)[C@@]4(CC3)C)C=CC2=C1)C,4,3,3,3.8901999,74.599998,358.478
FDA_nonc,FDA_nonc1073,O=C1C[C@@H](O)[C@H](\C=C\CC(O)(CCCC)C)[C@H]1CCCCCCC(OC)=O,4,2,14,3.9535999,83.830002,382.54099
FDA_nonc,FDA_nonc1074,O=C1C[C@H](O)[C@@H](\C=C\[C@H](O)C[C@@H](CCCC)C)[C@@H]1CCCC\C=C\C(O)=O,5,4,13,3.8872001,94.830002,380.52499
FDA_nonc,FDA_nonc1075,O=C1N2N(CCC[C@@H]1N[C@@H](CCc1ccccc1)C(OCC)=O)CCC[C@H]2C(O)=O,6,3,9,1.59547,99.18,417.50598
FDA_nonc,FDA_nonc1076,OC(=O)c1ccc(cc1)C(=O)Nc1cc2c(cc1)C(CCC2(C)C)(C)C,3,3,4,4.9861002,66.400002,351.44598
FDA_nonc,FDA_nonc1077,OC1=C2[C@H]([C@H](O)[C@@H]3[C@@]1(O)C(=O)C(C(=O)N)C(=O)[C@H]3N(C)C)C(c1c(C2=O)c(O)ccc1)=C,9,6,2,-1.0647,178.46001,442.42398
FDA_nonc,FDA_nonc1078,OC=1[C@@H](N(C)C)[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C=1C(=O)N)C(=O)c1c(cccc1O)[C@]3(O)C,9,8,2,0.097099997,181.62,444.44
FDA_nonc,FDA_nonc1079,OC=1[C@@H](N(C)C)[C@H]2[C@@](O)(C(=O)C=1C(=O)N)C(O)=C1[C@@H]([C@H](c3c(C1=O)c(O)ccc3)C)[C@@H]2O,9,8,2,-0.34760001,181.62,444.44
FDA_nonc,FDA_nonc1080,OC=1[C@@H](N(C)C)[C@H]2[C@@](O)(C(=O)C=1C(=O)N)C(O)=C1[C@@H]([C@](O)(c3c(C1=O)c(O)ccc3)C)[C@@H]2O,10,9,2,-0.9321,201.85001,460.439
FDA_nonc,FDA_nonc1081,OCCCCCCCCCCCCCCCCCCCCCC,1,1,20,7.8006001,20.23,326.60898
FDA_nonc,FDA_nonc1082,O[C@]1(CC[C@H]2[C@H]3[C@@H]([C@@H]4C(CC3)=CCCC4)C(C[C@]12CC)=C)C#C,1,1,2,4.8697081,20.23,310.48099
FDA_nonc,FDA_nonc1083,Oc1cc(ccc1O)C(O)CNCCCCCCNCC(O)c1cc(O)c(O)cc1,8,8,13,2.2066,145.44,420.50598
FDA_nonc,FDA_nonc1084,Oc1ccc(cc1[C@@H](CCN(C(C)C)C(C)C)c1ccccc1)C,2,1,7,5.3414202,23.469999,325.496
FDA_nonc,FDA_nonc1085,P(Oc1ccccc1)(OCC1O[C@@H](N2C=CC(=O)NC2=O)[C@@](F)(C)[C@@H]1O)(=O)N[C@H](C(OC(C)C)=O)C,8,3,11,0.92909998,152.73,529.45801
FDA_nonc,FDA_nonc1086,S(=O)(=O)(CCc1cc2c([nH]cc2C[C@@H]2N(CCC2)C)cc1)c1ccccc1,3,1,6,3.82094,53.169998,382.52798
FDA_nonc,FDA_nonc1087,S(=O)(=O)(N(C)c1nc(-c2ccc(F)cc2)c(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)c(n1)C(C)C)C,8,4,10,2.4017,140.92,481.54498
FDA_nonc,FDA_nonc1088,S(=O)(=O)(N1CCN(CC1)C)c1cc(C2=NC(=O)c3n(nc(c3N2)CCC)C)c(OCC)cc1,7,1,7,2.0790701,109.13,474.586
FDA_nonc,FDA_nonc1089,S(=O)(=O)(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O)CCCC,6,4,14,2.95047,104.73,440.60498
FDA_nonc,FDA_nonc1090,S(=O)(=O)(Nc1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)c1ncccc1NC(C)C)C,4,3,7,2.7170999,110.43,456.57098
FDA_nonc,FDA_nonc1091,S([C@H]1C[C@H](NC1)C(=O)Nc1cc(ccc1)C(O)=O)C=1[C@@H]([C@H]2N(C=1C(O)=O)C(=O)[C@@H]2[C@H](O)C)C,8,7,8,0.94069999,156.27,475.522
FDA_nonc,FDA_nonc1092,S1CCSC12C[C@H](N(C2)C(=O)[C@@H](N[C@@H](CCc1ccccc1)C(OCC)=O)C)C(O)=O,5,3,11,2.39077,95.940002,466.62299
FDA_nonc,FDA_nonc1093,S1[C@H](N[C@H](C(O)=O)C1(C)C)C(NC(=O)Cc1ccccc1)C(=O)NCCCC[C@H](N)C(O)=O,8,8,14,0.30656999,170.85001,480.586
FDA_nonc,FDA_nonc1094,S1[C@H]2N([C@@H](C(OCOC(=O)C(C)(C)C)=O)C1(C)C)C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1,5,2,10,1.419,128.03,463.55499
FDA_nonc,FDA_nonc1095,S1c2c(N(CCN(C)C)C(=O)[C@H](OC(=O)C)[C@@H]1c1ccc(OC)cc1)cccc2,4,0,7,3.464,59.080002,414.526
FDA_nonc,FDA_nonc1096,S1c2c(N(c3c1cccc3)C(=O)CCN1CCOCC1)cc(NC(OCC)=O)cc2,4,1,8,4.1065998,71.110001,427.52499
FDA_nonc,FDA_nonc1097,S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)C)cc(S(=O)(=O)N(C)C)cc2,4,0,6,3.1770999,47.099998,446.63998
FDA_nonc,FDA_nonc1098,S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)CCO)cc(cc2)C(F)(F)F,3,1,7,4.6195998,29.950001,437.53
FDA_nonc,FDA_nonc1099,n1c(Nc2c(cc(cc2C)\C=C\C#N)C)ccnc1Nc1ccc(cc1)C#N,4,2,7,4.9891081,97.419998,366.42798
FDA_nonc,FDA_nonc1100,n1ccn(c1)[C@H](c1ccc(cc1)-c1ccccc1)c1ccccc1,1,0,4,5.2832999,17.82,310.39999
FDA_nonc,FDA_nonc1101,o1ncc2C[C@@]3([C@@H]4[C@H]([C@@H]5CC[C@@](O)(C#C)[C@]5(CC4)C)CCC3=Cc12)C,2,1,1,4.2209778,46.259998,337.46298
FDA_nonc,FDA_nonc1102,s1cc(nc1N)/C(=N/OC(C(O)=O)(C)C)/C(=O)N[C@H]1[C@H]2SCC(C[n+]3ccccc3)=C(N2C1=O)C(=O)[O-],6,4,10,-1.0328,191.22,546.58502
FDA_nonc,FDA_nonc1103,s1cc(nc1SC=1CS[C@@H]2N(C=1C(=O)[O-])C(=O)[C@@H]2NC(=O)\C(=N\OCC)\c1nc(sn1)NP(O)(O)=O)-c1cc[n+](cc1)C,9,5,12,-0.82599998,223.24001,684.69598
FDA_nonc,FDA_nonc1104,s1cccc1CCN1CCC(N(C(=O)CC)c2ccccc2)(CC1)COC,3,0,9,4.2147698,32.779999,386.56
FDA_nonc,FDA_nonc1105,ClCCN(CCCl)C(Oc1cc2CC[C@H]3[C@@H]4CC[C@H](O)[C@]4(CC[C@@H]3c2cc1)C)=O,2,1,7,5.1819701,49.77,440.41098
FDA_nonc,FDA_nonc1106,Clc1c(N2CCN(CC2)CCCCOc2cc3NC(=O)CCc3cc2)cccc1Cl,3,1,7,4.8592701,44.810001,448.39398
FDA_nonc,FDA_nonc1107,Clc1c2c(C(=O)C=3[C@H](C[C@@H]4[C@@](O)(C(=O)C(C(=O)NCO)=C(O)[C@H]4N(C)C)C=3O)[C@@]2(O)C)c(O)cc1,10,9,4,0.3312,187.86,508.91098
FDA_nonc,FDA_nonc1108,Clc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)c(OC)cc1,5,3,11,3.64167,113.6,494.01199
FDA_nonc,FDA_nonc1109,Clc1cc(C(=O)N[C@@H]2CCN(C[C@@H]2OC)CCCOc2ccc(F)cc2)c(OC)cc1N,5,2,10,3.3580999,86.050003,465.953
FDA_nonc,FDA_nonc1110,Clc1cc(ccc1OC)CNc1nc(ncc1C(=O)NCc1ncccn1)N1CCC[C@H]1CO,7,3,10,2.9646001,125.39,483.95999
FDA_nonc,FDA_nonc1111,Clc1cc2nc(oc2cc1)N1CC[C@H](N(CC1)C(=O)c1cc(ccc1-n1nccn1)C)C,4,0,4,4.11132,80.290001,450.92999
FDA_nonc,FDA_nonc1112,Clc1cc2nc3c(cc(OC)cc3)c(N[C@H](CCCN(CC)CC)C)c2cc1,3,1,9,5.9724002,37.389999,399.966
FDA_nonc,FDA_nonc1113,Clc1ccc(cc1Cc1ccc(O[C@H]2CCOC2)cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,7,4,6,1.7088701,108.61,450.91498
FDA_nonc,FDA_nonc1114,Clc1cccc(Cc2cc3c(N(C=C(C(O)=O)C3=O)[C@@H](C(C)C)CO)cc2OC)c1F,5,3,7,4.0665698,87.07,447.88998
FDA_nonc,FDA_nonc1115,Fc1cc2onc(c2cc1)C1CCN(CC1)CCC=1C(=O)N2C(=NC=1C)CCCC2,4,0,4,4.2350001,61.939999,410.49298
FDA_nonc,FDA_nonc1116,Fc1cc2onc(c2cc1)C1CCN(CC1)CCC=1C(=O)N2C(=NC=1C)[C@@H](O)CCC2,5,1,4,3.2058001,82.169998,426.492
FDA_nonc,FDA_nonc1117,N(Cc1c2c(ccc1)cccc2)(Cc1ccc(cc1)C(C)(C)C)C,1,0,5,6.3021002,3.24,317.47598
FDA_nonc,FDA_nonc1118,O(C(=O)C)[C@]1(CC[C@H]2[C@H]3[C@@H]([C@@H]4C(=C/C(=N/O)/CC4)CC3)CC[C@]12CC)C#C,3,1,4,4.7145081,58.889999,369.505
FDA_nonc,FDA_nonc1119,O(C(=O)N1CCc2c(cccc2)[C@@H]1c1ccccc1)[C@@H]1C2CCN(C1)CC2,2,0,4,3.9603701,32.779999,362.47299
FDA_nonc,FDA_nonc1120,O(C(=O)[C@H](CC)C)[C@@H]1[C@H]2C(=C[C@@H](O)C1)C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O,6,5,11,2.4403999,124.29,424.534
FDA_nonc,FDA_nonc1121,O(C(C(CC(N(C)C)C)(c1ccccc1)c1ccccc1)CC)C(=O)C,2,0,9,4.6546001,29.540001,353.50598
FDA_nonc,FDA_nonc1122,O(CC(O)=O)c1c2c(C[C@@H]3[C@@H](C[C@H](O)[C@H]3CC[C@H](O)CCCCC)C2)ccc1,5,4,10,3.5831399,86.989998,390.51999
FDA_nonc,FDA_nonc1123,O(CC)C(=O)[C@@H](N[C@H](C(=O)N1[C@@H]2[C@H](C[C@H]1C(O)=O)CCC2)C)CCc1ccccc1,5,3,11,2.3831699,95.940002,416.51801
FDA_nonc,FDA_nonc1124,O(C[C@@H](OC(=O)c1ccccc1)CNC(C)(C)C)c1c2cc([nH]c2ccc1)C,3,2,9,4.4688201,63.349998,380.48801
FDA_nonc,FDA_nonc1125,O([C@H](C(C[C@@H](N(C)C)C)(c1ccccc1)c1ccccc1)CC)C(=O)C,2,0,9,4.6546001,29.540001,353.50598
FDA_nonc,FDA_nonc1126,O1CCN(CC1)CCOc1c2O[C@@H]3[C@]45[C@H]([C@H](N(CC4)C)Cc(c25)cc1)C=C[C@@H]3O,6,1,4,1.20347,54.400002,398.50299
FDA_nonc,FDA_nonc1127,O1CCOc2c1cc(cc2)[C@@H](O)[C@H](\N=C(/O)\CCCCCCC)CN1CCCC1,6,2,11,4.3681002,74.519997,404.55099
FDA_nonc,FDA_nonc1128,O1Cc2c(c(O)c(C\C=C(\CCC(OCCN3CCOCC3)=O)/C)c(OC)c2C)C1=O,6,1,10,2.79039,94.529999,433.50098
FDA_nonc,FDA_nonc1129,O1[C@@H](CN)[C@@H](O)[C@H](O)[C@@H](N)[C@H]1O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@@H](N)[C@@H]1O,19,13,9,-8.8952999,353.10999,614.64996
FDA_nonc,FDA_nonc1130,O1[C@@H](CN)[C@@H](O)[C@H](O)[C@@H](N)[C@H]1O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@@H](N)[C@@H]1O,19,13,9,-8.8617001,347.32001,615.63397
FDA_nonc,FDA_nonc1131,O1c2c(C(=O)C=C1C(O)=O)c(OCC(O)COc1c3c(OC(=CC3=O)C(O)=O)ccc1)ccc2,9,5,8,1.5925,165.89,468.37
FDA_nonc,FDA_nonc1132,O1c2c(OC[C@H]1C(=O)N1CCN(CC1)c1nc(N)c3cc(OC)c(OC)cc3n1)cccc2,7,1,5,1.7178,112.27,451.483
FDA_nonc,FDA_nonc1133,O1c2c(cccc2)C(c2c1cccc2)C(OCC[N+](C(C)C)(C(C)C)C)=O,1,0,7,4.7308002,35.529999,368.49698
FDA_nonc,FDA_nonc1134,O=C(N)C(CC[N+](C(C)C)(C(C)C)C)(c1ccccc1)c1ccccc1,1,1,8,4.1114998,43.09,353.53
FDA_nonc,FDA_nonc1135,O=C1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@](O)(C(=O)COC(=O)C)[C@]4(CC3=O)C)CCC2=C1)C,5,1,4,2.5606,97.739998,402.487
FDA_nonc,FDA_nonc1136,O=C1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@](OC(=O)C)(C(=O)C)[C@]4(CC3)C)C=CC2=C1)C,3,0,3,4.1852002,60.439999,370.48898
FDA_nonc,FDA_nonc1137,O=C1CC[C@]2([C@H]3[C@@H]([C@H]4CC[C@](C(=O)C)(C)[C@@]4(CC3)C)C=C(C2=C1)C)C,2,0,1,5.2796998,34.139999,340.50699
FDA_nonc,FDA_nonc1138,O=C1N(c2nc(nc(c2CC1)C)C)Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1,7,2,4,3.6863101,100.55,411.46899
FDA_nonc,FDA_nonc1139,O=C1N[C@@H]2CC[C@H]3[C@@H]4CC[C@H](C(=O)NC(C)(C)C)[C@]4(CC[C@@H]3[C@]2(C=C1)C)C,2,2,3,3.8145001,58.200001,372.55298
FDA_nonc,FDA_nonc1140,OC=1[C@@H](N(C)C)[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C=1C(=O)N)C(=O)c1c(C3)c(N(C)C)ccc1O,8,7,3,0.18657,164.63,457.483
FDA_nonc,FDA_nonc1141,Oc1cc2CC[C@H]3[C@@H]4CC[C@H](OC(=O)CCCC)[C@]4(CC[C@@H]3c2cc1)C,2,1,5,5.3502698,46.529999,356.50598
FDA_nonc,FDA_nonc1142,P(O)(O)(=O)N1NC(=NC1=O)CN1CCO[C@H](O[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c1ccc(F)cc1,8,4,9,4.5156999,123.93,614.41101
FDA_nonc,FDA_nonc1143,S(=O)(=O)(N1CCN(CC1)CC)c1cc(C2=NC(=O)c3n(N2)c(nc3C)CCC)c(OCC)cc1,7,1,8,2.01299,109.13,488.61301
FDA_nonc,FDA_nonc1144,S(=O)(=O)(N[C@@H](CCC\N=C(\N)/N)C(=O)N1CC[C@H](C[C@@H]1C(O)=O)C)c1c2NC[C@@H](Cc2ccc1)C,6,6,10,0.70287001,180.21001,508.64398
FDA_nonc,FDA_nonc1145,S(=O)(CCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1)c1ccccc1,3,0,6,3.7955,76.900002,404.48999
FDA_nonc,FDA_nonc1146,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,8,4,10,2.1092,138.44,522.57697
FDA_nonc,FDA_nonc1147,S1C2C(C=C(C=C2)C(F)(F)F)\C(\c2c1cccc2)=C\CCN1CCN(CC1)CCO,3,1,6,4.2189999,26.709999,436.54199
FDA_nonc,FDA_nonc1148,S1[C@H]2N([C@@H](C(O)=O)C1(C)C)C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1,7,4,9,-0.14480001,156.42999,517.56299
FDA_nonc,FDA_nonc1149,S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)CCO)cc(cc2)C(=O)C,4,1,7,3.4919,47.02,411.57001
FDA_nonc,FDA_nonc1150,S1c2c(cc(S(=O)(=O)N(C)C)cc2)\C(\c2c1cccc2)=C/CCN1CCN(CC1)C,4,0,5,3.2879901,43.860001,443.63599
FDA_nonc,FDA_nonc1151,[nH]1nc(nn1)-c1ccccc1-c1ncc(cc1)Cn1nc(nc1CCCC)CCCC,7,2,10,4.52004,98.059998,416.53299
FDA_nonc,FDA_nonc1152,s1cc(nc1\C=C\c1cc(NC(=O)CC(CC)(CC)C(O)=O)ccc1)C1CCC1,4,3,10,5.8006001,79.290001,412.55399
FDA_nonc,FDA_nonc1153,s1cccc1C\C(=C/c1n(Cc2ccc(cc2)C(O)=O)c(nc1)CCCC)\C(O)=O,5,4,10,5.0107398,92.419998,424.521
FDA_nonc,FDA_nonc1154,s1nc(nc1N)/C(=N/OC(C(O)=O)(C)C)/C(=O)N[C@H]1[C@H]2SCC(C[n+]3n(C)c(N)c(NC(=O)NCCN)c3)=C(N2C1=O)C(=O)[O-],9,7,15,-3.2776999,302.20999,666.70099
FDA_nonc,FDA_nonc1155,Brc1cc(cnc1)C(OC[C@@H]1C[C@@]2(OC)[C@H](N(C1)C)Cc1c3c2cccc3n(c1)C)=O,4,0,5,4.5815701,56.59,484.39398
FDA_nonc,FDA_nonc1156,ClC=1C2=CC(=O)[C@@H]3[C@@H](C3)[C@]2([C@H]2[C@@H]([C@H]3CC[C@@](OC(=O)C)(C(=O)C)[C@@]3(CC2)C)C=1)C,3,0,3,4.6076002,60.439999,416.94498
FDA_nonc,FDA_nonc1157,ClCC\C(=C(\c1ccc(OCCO)cc1)/c1ccccc1)\c1ccccc1,2,1,8,5.4629898,29.459999,378.89899
FDA_nonc,FDA_nonc1158,Clc1cc2c(n(cc2C2CCN(CC2)CCN2CCNC2=O)-c2ccc(F)cc2)cc1,2,1,5,4.6276002,40.509998,440.94998
FDA_nonc,FDA_nonc1159,Clc1ccc(nc1)NC(=O)C(=O)N[C@H]1CC[C@@H](C[C@H]1NC(=O)c1sc2c(n1)CCN(C2)C)C(=O)N(C)C,7,3,10,1.55597,136.63,548.06799
FDA_nonc,FDA_nonc1160,F[C@@H]1C2=CC(=O)C=C[C@@]2([C@@H]2[C@H]([C@@H]3C[C@H]4OC(O[C@@]4(C(=O)CO)[C@]3(C[C@@H]2O)C)(C)C)C1)C,6,2,2,2.2746999,93.059998,434.504
FDA_nonc,FDA_nonc1161,F[C@@H]1C2=CC(=O)CC[C@@]2([C@@H]2[C@H]([C@@H]3C[C@H]4OC(O[C@@]4(C(=O)CO)[C@]3(C[C@@H]2O)C)(C)C)C1)C,6,2,2,2.4986999,93.059998,436.51999
FDA_nonc,FDA_nonc1162,F[C@@]12[C@H]([C@@H]3C[C@H]4OC(O[C@@]4(C(=O)CO)[C@]3(C[C@@H]1O)C)(C)C)C[C@H](F)C1=CC(=O)C=C[C@@]12C,6,2,2,2.3668001,93.059998,452.49399
FDA_nonc,FDA_nonc1163,Fc1cc2onc(c2cc1)C1CCN(CC1)CCCOc1ccc(cc1OC)C(=O)C,5,0,8,4.8266001,64.800003,426.48798
FDA_nonc,FDA_nonc1164,Fc1ccc(cc1)[C@@H](O)CC[C@@H]1[C@H](N(C1=O)c1ccc(F)cc1)c1ccc(O)cc1,3,2,6,5.0792999,60.77,409.43198
FDA_nonc,FDA_nonc1165,O(C(=O)C)[C@]1(CC[C@H]2[C@H]3[C@@H]([C@@H]4C(=C[C@@H](OC(=O)C)CC4)CC3)CC[C@]12C)C#C,2,0,5,4.4259081,52.599998,384.51599
FDA_nonc,FDA_nonc1166,O(C(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(cc1)/C(=N/O)/N)C1CCCCC1)CC,6,4,13,1.3662,146.35001,473.57401
FDA_nonc,FDA_nonc1167,O(C)c1cc2c(cc1OC)C[C@H](CC1CCN(CC1)Cc1ccccc1)C2=O,4,0,6,4.62747,38.77,379.5
FDA_nonc,FDA_nonc1168,O(CC(C)C)C[C@@H](N1CCCC1)CN(Cc1ccccc1)c1ccccc1,2,0,10,5.0966001,15.71,366.54898
FDA_nonc,FDA_nonc1169,O(CC)C(=O)[C@@H](N[C@H](C(=O)N1[C@@H]2[C@@H](C[C@H]1C(O)=O)CCCC2)C)CCc1ccccc1,5,3,11,2.7732699,95.940002,430.54498
FDA_nonc,FDA_nonc1170,O(CC)c1cc(ccc1OCC)\C=C\1/NCCc2cc(OCC)c(OCC)cc/12,4,1,9,4.9251699,48.950001,397.51498
FDA_nonc,FDA_nonc1171,O(CC)c1nc2c(n1Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1)c(ccc2)C(O)=O,7,4,7,4.2950001,118.81,440.46298
FDA_nonc,FDA_nonc1172,O(CCNC[C@H](O)COc1c2c3c([nH]c2ccc1)cccc3)c1ccccc1OC,5,3,10,3.7379999,75.739998,406.48199
FDA_nonc,FDA_nonc1173,O(C[C@@H](O)CN1CCN(CC1)CC(=O)Nc1c(cccc1C)C)c1ccccc1OC,6,2,10,2.3080399,74.269997,427.54498
FDA_nonc,FDA_nonc1174,O1CCN(CC1)CC[C@H]1CN(CC)C(=O)C1(c1ccccc1)c1ccccc1,3,0,6,3.1733,32.779999,378.51599
FDA_nonc,FDA_nonc1175,O1[C@@]2(CCC1=O)CC[C@H]1[C@H]3[C@@]4(O[C@@H]4C[C@@]12C)[C@@]1(C(=CC(=O)CC1)C[C@H]3C(OC)=O)C,4,0,2,3.1245,82.199997,414.49799
FDA_nonc,FDA_nonc1176,O1[C@@]2([C@H](OC1(C)C)C[C@H]1[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@@]12C)C(=O)CO,6,2,2,2.3267,93.059998,416.51398
FDA_nonc,FDA_nonc1177,O1[C@]2([C@@H]3[C@H]([C@H]4[C@H]5[C@H](CC[C@]24C)[C@]2(CCC(=O)C=C2[C@H]2[C@@H]5C2)C)C3)CCC1=O,2,0,0,4.3059001,43.369999,366.50098
FDA_nonc,FDA_nonc1178,O1c2c([C@H]3[C@@H](CCC(=O)C3)C1(C)C)c(O)cc(c2)C(CCCCCC)(C)C,3,1,6,6.2639999,46.529999,372.54898
FDA_nonc,FDA_nonc1179,O1c2c(cccc2C(OCCN2CCCCC2)=O)C(=O)C(C)=C1c1ccccc1,3,0,6,4.3355999,55.84,391.46698
FDA_nonc,FDA_nonc1180,O=C1C=C2CCC3C([C@]2(C=C1)C)[C@@H](O)C[C@]1(C3C[C@@H](C)[C@@]1(C(=O)CC)C)C,3,1,2,4.4965,54.369999,370.53299
FDA_nonc,FDA_nonc1181,O=C1N(c2c(CC[C@@H]1N[C@@H](CCc1ccccc1)C(OCC)=O)cccc2)CC(O)=O,5,3,10,2.57304,95.940002,424.49698
FDA_nonc,FDA_nonc1182,OC(=O)[C@@H](N(Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1)C(=O)CCCC)C(C)C,7,4,11,4.4281001,112.07,435.52798
FDA_nonc,FDA_nonc1183,OC(=O)c1ccc(cc1)C(=C)c1cc2c(cc1C)C(CCC2(C)C)(C)C,2,2,3,5.92101,37.299999,348.48599
FDA_nonc,FDA_nonc1184,OC(C)(C)c1nc(n(Cc2ccc(cc2)-c2ccccc2-c2[nH]nnn2)c1C(O)=O)CCC,8,6,8,4.2344699,129.81,446.51099
FDA_nonc,FDA_nonc1185,OCCN(CCO)c1nc(N2CCCCC2)c2nc(nc(N3CCCCC3)c2n1)N(CCO)CCO,8,4,12,-0.0176,145.44,504.63599
FDA_nonc,FDA_nonc1186,O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H](O)[C@H]1[C@@H]3CC[C@H]([C@@H](CCC(O)=O)C)[C@]3(CC[C@@H]12)C)C,4,4,4,4.4779,77.760002,392.57999
FDA_nonc,FDA_nonc1187,O[C@@H]1CC[C@]2([C@@H](C1)C[C@H](O)[C@H]1[C@@H]3CC[C@H]([C@@H](CCC(O)=O)C)[C@]3(CC[C@@H]12)C)C,4,4,4,4.4779,77.760002,392.57999
FDA_nonc,FDA_nonc1188,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,4,4,4,4.4779,77.760002,392.57999
FDA_nonc,FDA_nonc1189,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,5,5,4,3.4487,97.989998,408.57898
FDA_nonc,FDA_nonc1190,Oc1c2NC(=O)C=Cc2c(cc1)[C@@H](O)CNC1Cc2cc(CC)c(cc2C1)CC,4,4,6,3.3680799,81.589996,392.49899
FDA_nonc,FDA_nonc1191,Oc1cc(NC(=O)C2=CNc3c(cccc3)C2=O)c(cc1C(C)(C)C)C(C)(C)C,3,3,5,5.118,78.43,392.49899
FDA_nonc,FDA_nonc1192,S(=O)(=O)(NC(=O)NC1CCC(CC1)C)c1ccc(cc1)CCNC(=O)N1CC(C)=C(CC)C1=O,5,3,11,3.0739701,124.68,490.625
FDA_nonc,FDA_nonc1193,S(C(=O)C)[C@H]1[C@H]2[C@@H]3CC[C@]4(OC(=O)CC4)[C@]3(CC[C@@H]2[C@@]2(C(=CC(=O)CC2)C1)C)C,3,0,2,4.8523002,60.439999,416.582
FDA_nonc,FDA_nonc1194,S1[C@@H](Cc2ccc(OCCN(C)c3ncnc(Oc4ccc(OC)cc4)c3)cc2)C(=O)NC1=O,6,1,10,3.68677,102.88,480.54498
FDA_nonc,FDA_nonc1195,S1c2c(N(c3c1cccc3)CCCN1CCC(CC1)CCO)cc(S(=O)(=O)N(C)C)cc2,4,1,8,4.0240998,64.089996,475.67801
FDA_nonc,FDA_nonc1196,s1c(ccc1Cc1cc(ccc1C)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1ccc(F)cc1,5,4,5,3.0637901,90.150002,444.52298
FDA_nonc,FDA_nonc1197,Brc1c2cc(ccc2oc1-c1ccccc1NS(=O)(=O)C(F)(F)F)Cn1c(C(=O)N)c(nc1CC)C1CC1,4,2,9,6.1736698,120.22,611.43896
FDA_nonc,FDA_nonc1198,ClCC(=O)[C@@]1(OC(=O)CC)[C@H](CC2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC12C)C,4,1,5,4.0510998,80.669998,484.96698
FDA_nonc,FDA_nonc1199,ClCC(=O)[C@]1(OC(=O)CC)[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,4,1,5,4.1030998,80.669998,466.97699
FDA_nonc,FDA_nonc1200,Clc1cc(N2CCN(CC2)CCCN2N=C(N(CCOc3ccccc3)C2=O)CC)ccc1,4,0,10,4.3922,51.619999,470.017
FDA_nonc,FDA_nonc1201,Clc1ccc(cc1)[C@@H](N1CCN(CC1)Cc1cc(ccc1)C)c1ccccc1,2,0,5,5.91752,6.48,390.95798
FDA_nonc,FDA_nonc1202,FC(F)(F)COc1ccccc1OCCN[C@@H](Cc1cc(c2N(CCc2c1)CCCO)C(=O)N)C,5,3,14,3.0710399,97.050003,495.54199
FDA_nonc,FDA_nonc1203,FC(F)(\C=C\[C@@H]1[C@@H](C\C=C/CCCC(OC(C)C)=O)[C@@H](O)C[C@H]1O)COc1ccccc1,4,2,13,4.6830001,75.989998,452.53799
FDA_nonc,FDA_nonc1204,Fc1ccc(cc1)-c1c2c(nc(C3CC3)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)cccc2,5,4,8,4.5180998,90.650002,421.46799
FDA_nonc,FDA_nonc1205,Ic1cc(cc(I)c1OCCN(CC)CC)C(=O)c1c2c(oc1CCCC)cccc2,3,0,11,6.9361701,42.68,645.31897
FDA_nonc,FDA_nonc1206,O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CC2[N+]3(C(C1)CC2)CCCC3,2,1,5,4.0812001,46.529999,392.51898
FDA_nonc,FDA_nonc1207,O(C)c1ccc(-n2nc(c3c2C(=O)N(CC3)c2ccc(N3CCCCC3=O)cc2)C(=O)N)cc1,5,1,5,2.6995699,110.76,459.50598
FDA_nonc,FDA_nonc1208,O(C1CCCC1)c1cc2CC[C@H]3[C@@H]4CC[C@@](O)(C#C)[C@]4(CC[C@@H]3c2cc1)C,2,1,3,5.2283778,29.459999,364.52899
FDA_nonc,FDA_nonc1209,O(CC)C(=O)[C@@H](N[C@H](C(=O)N1Cc2c(C[C@H]1C(O)=O)cccc2)C)CCc1ccccc1,5,3,11,2.8334401,95.940002,438.52399
FDA_nonc,FDA_nonc1210,O1[C@@H](C[C@@H](O)CC1=O)CC[C@@H]1[C@@H]2C(=C[C@@H](C[C@@H]2OC(=O)C(CC)(C)C)C)C=C[C@@H]1C,3,1,7,4.5855999,72.830002,418.57401
FDA_nonc,FDA_nonc1211,O1[C@H](C)[C@@H](N[C@H]2C=C(CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O,19,14,9,-8.5644999,321.17001,645.60797
FDA_nonc,FDA_nonc1212,O=C(N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN)CCC(=O)NCCCCCN(O)C(=O)C,9,6,28,0.92210001,205.84,560.69299
FDA_nonc,FDA_nonc1213,O=C/1N[C@@H]([C@@H]2NC(=NCC2)N)C(=O)NC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CNC(=O)C[C@@H](N)CCCN)C(=O)N\C\1=C\NC(=O)N,12,14,12,-8.2348003,378.42001,668.71698
FDA_nonc,FDA_nonc1214,O=C/1N[C@@H]([C@@H]2NC(N[C@@H](O)C2)=N)C(=O)NC[C@H](NC(=O)C[C@@H](N)CCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N\C\1=C/NC(=O)N,13,16,12,-8.67313,390.35999,685.70001
FDA_nonc,FDA_nonc1215,O=C1N(Cc2ccc(cc2)-c2ccccc2-c2nn[nH]n2)C(=NC12CCCC2)CCCC,6,2,7,5.0437999,87.129997,428.53998
FDA_nonc,FDA_nonc1216,O=C1N(Cc2nc(c3c(n2)cccc3)C)C(=O)N(c2nc(n(c12)CC#CC)N1C[C@H](N)CCC1)C,6,1,5,2.830528,113.48,472.55298
FDA_nonc,FDA_nonc1217,O\C\1=N/[C@@H]([C@@H]2NC(NCC2)=N)/C(/O)=N\C[C@H](\N=C(/O)\C[C@@H](N)[C@H](O)CCN)/C(/O)=N/[C@@H](CO)/C(/O)=N/[C@@H](CO)/C(/O)=N/C/1=C/NC(O)=N,20,17,11,-3.5648601,412.29001,685.70001
FDA_nonc,FDA_nonc1218,O[C@H]1C[C@@H](O)[C@H](\C=C\[C@@H](O)CCc2ccccc2)[C@H]1C\C=C/CCCC(=O)NCC,4,4,13,3.1468699,89.790001,415.57401
FDA_nonc,FDA_nonc1219,Oc1c(cccc1N\N=C/1\C(=NN(C\1=O)c1cc(C)c(cc1)C)C)-c1cc(ccc1)C(O)=O,6,4,5,4.5648398,114.59,442.47498
FDA_nonc,FDA_nonc1220,Oc1cc(ccc1)[C@@]1(CCN(C[C@@H]1C)C[C@H](Cc1ccccc1)C(=O)NCC(O)=O)C,5,4,9,3.0513699,89.870003,424.54099
FDA_nonc,FDA_nonc1221,Oc1ccc(cc1CO)[C@@H](O)CNCCCCCCOCCCCc1ccccc1,5,4,16,4.4692702,81.949997,415.57401
FDA_nonc,FDA_nonc1222,S(=O)(=O)(N(CC(C)C)C[C@@H](O)[C@@H](NC(O[C@H]1CCOC1)=O)Cc1ccccc1)c1ccc(N)cc1,5,3,13,2.40277,131.19,505.63599
FDA_nonc,FDA_nonc1223,S(=O)(=O)(N(CC(C)C)C[C@@H](OP(O)(O)=O)[C@@H](NC(O[C@H]1CCOC1)=O)Cc1ccccc1)c1ccc(N)cc1,8,5,15,1.4495699,177.72,585.61499
FDA_nonc,FDA_nonc1224,S(=O)(=O)(NCC[C@@H]1N(CCC1)C)c1cc(C2=NC(=O)c3n(nc(c3N2)CCC)C)c(OCCC)cc1,7,2,11,3.29567,117.92,516.66699
FDA_nonc,FDA_nonc1225,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,4,1,6,4.4299998,80.669998,500.578
FDA_nonc,FDA_nonc1226,S1[C@H]2N(C(C(O)=O)=C(C1)CSc1nnnn1C)C(=O)[C@H]2NC(=O)C(NC(=O)N1CCN(CC)C(=O)C1=O)c1ccc(O)cc1,11,5,12,-0.6573,220.25999,645.67798
FDA_nonc,FDA_nonc1227,S1[C@H]2N(C(C(O)=O)=C(C1)CSc1nnnn1C)C(=O)[C@H]2NC(=O)[C@H](NC(=O)c1cnc(cc1O)C)c1ccc(O)cc1,11,6,11,0.78141999,212.75999,612.64801
FDA_nonc,FDA_nonc1228,s1c2c(cc1)c(N1CCN(CC1)CCCCOc1cc3NC(=O)C=Cc3cc1)ccc2,3,1,7,4.8477998,44.810001,433.57599
FDA_nonc,FDA_nonc1229,Brc1cc(OC)c(OC)cc1C[N+]1(CCOCC1)CCOCCC1C2CC(CC1)C2(C)C,4,0,10,5.5587001,36.919998,511.521
FDA_nonc,FDA_nonc1230,Cl\C(=C(/c1ccc(OCCN(CC)CC)cc1)\c1ccccc1)\c1ccccc1,2,0,9,6.37989,12.47,405.96899
FDA_nonc,FDA_nonc1231,ClCC\C(=C(\c1ccc(OCCN(C)C)cc1)/c1ccccc1)\c1ccccc1,2,0,9,6.03229,12.47,405.96899
FDA_nonc,FDA_nonc1232,Clc1cc(Cl)cc2c1cc(c1c2cc(cc1)C(F)(F)F)[C@@H](O)CCN(CCCC)CCCC,2,1,11,9.0513,23.469999,500.43198
FDA_nonc,FDA_nonc1233,Clc1cc(Cl)ccc1C1(OC(CO1)COc1ccc(N2CCN(CC2)C(=O)C)cc1)Cn1ccnc1,5,0,8,4.7837,69.059998,531.44
FDA_nonc,FDA_nonc1234,Clc1cc(Cl)ccc1[C@@]1(O[C@H](CO1)COc1ccc(N2CCN(CC2)C(C)C)cc1)Cn1ncnc1,6,0,8,5.0405998,64.879997,532.47198
FDA_nonc,FDA_nonc1235,Clc1cc2c(N(CCC[C@H]2O)C(=O)c2ccc(NC(=O)c3ccccc3C)cc2C)cc1,3,2,5,5.7786398,69.639999,448.94998
FDA_nonc,FDA_nonc1236,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)ccc1,5,3,14,4.7389002,96.220001,500.55399
FDA_nonc,FDA_nonc1237,F[C@@]12[C@H]([C@@H]3C[C@H]4OC(O[C@@]4(C(=O)COC(=O)C)[C@]3(C[C@@H]1O)C)(C)C)C[C@H](F)C1=CC(=O)C=C[C@@]12C,6,1,4,2.9375999,99.129997,494.53098
FDA_nonc,FDA_nonc1238,Fc1ccc(cc1)C(N1CCN(CC1)C\C=C\c1ccccc1)c1ccc(F)cc1,2,0,6,5.4807,6.48,404.504
FDA_nonc,FDA_nonc1239,Fc1ccc(cc1)C(N1CCN(CC1)c1nc(nc(n1)NCC=C)NCC=C)c1ccc(F)cc1,4,2,10,4.3527002,69.209999,477.56299
FDA_nonc,FDA_nonc1240,Fc1ccc(cc1)C1(CCC(N2C[C@@H](C)[C@@](CC2)(C(O)=O)c2ccccc2)CC1)C#N,4,2,5,4.894084,64.330002,420.52798
FDA_nonc,FDA_nonc1241,N1(CCN(CC1)C\C=C\c1ccccc1)C(c1ccccc1)c1ccccc1,2,0,6,5.2024999,6.48,368.52399
FDA_nonc,FDA_nonc1242,O(C(=O)C(C)C)c1ccc(cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1)CO,3,1,11,5.6475,49.77,411.586
FDA_nonc,FDA_nonc1243,O(C(=O)C=1[C@H](C(C(OC)=O)=C(NC=1C)C)c1cc([N+](=O)[O-])ccc1)CCN(Cc1ccccc1)C,3,1,11,3.9442,113.69,479.53299
FDA_nonc,FDA_nonc1244,O1[C@@H](C)[C@@H](O)[C@@H](N)C[C@@H]1O[C@@H]1c2c(C[C@](O)(C1)C(=O)C)c(O)c1c(C(=O)c3c(cccc3)C1=O)c2O,10,5,3,1.11577,176.61,497.5
FDA_nonc,FDA_nonc1245,O1[C@@H](C[C@H]2CO[C@@H](C\C(=C\C(OCCCCCCCCC(O)=O)=O)\C)[C@H](O)[C@@H]2O)[C@@H]1[C@H]([C@@H](O)C)C,8,5,17,2.5925,146.05,500.629
FDA_nonc,FDA_nonc1246,O=C(N(CCCN(C)C)C(=O)NCC)[C@@H]1C[C@H]2[C@H](N(C1)CC=C)Cc1c3c2cccc3[nH]c1,4,2,11,3.1938701,71.68,451.61499
FDA_nonc,FDA_nonc1247,O[C@@H]1C[C@H](O)[C@H](C\C=C/CCCC(OC(C)C)=O)[C@H]1CC[C@@H](O)CCc1ccccc1,4,3,14,4.1863699,86.989998,432.60098
FDA_nonc,FDA_nonc1248,S(=O)(=O)(Nc1cc2c(cc(cc2)-c2cc(N3C=CC(=O)NC3=O)cc(C(C)(C)C)c2OC)cc1)C,5,2,6,4.7543001,104.81,493.58398
FDA_nonc,FDA_nonc1249,S(O)(=O)(=O)CCNC(=O)CC[C@@H](C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1([C@@H](C[C@H](O)CC1)C[C@@H]3O)C,6,6,8,2.8316,123.93,499.71298
FDA_nonc,FDA_nonc1250,o1c2c(cc1C(=O)N)cc(N1CCN(CC1)CCCCc1c3cc(ccc3[nH]c1)C#N)cc2,3,2,8,4.0295539,102.29,441.535
FDA_nonc,FDA_nonc1251,s1cccc1C(O)(C(O[C@@H]1C2CC[N+](C1)(CC2)CCCOc1ccccc1)=O)c1sccc1,3,1,10,4.9783001,55.759998,484.66098
FDA_nonc,FDA_nonc1252,Clc1ccc(N2C3=C\C(=N/C(C)C)\C(Nc4ccc(Cl)cc4)=CC3=Nc3c2cccc3)cc1,2,1,4,7.9604998,39.990002,473.40698
FDA_nonc,FDA_nonc1253,FC(F)(F)c1ccc(cc1NC(=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1([C@H](NC(=O)C=C1)CC3)C)C(F)(F)F,2,2,5,7.1991,58.200001,528.53699
FDA_nonc,FDA_nonc1254,F[C@@]12[C@H]([C@@H]3CC[C@](OC(=O)CCC)(C(=O)COC(=O)C)[C@]3(C[C@@H]1O)C)C[C@H](F)C1=CC(=O)C=C[C@@]12C,5,1,8,3.5195,106.97,508.55798
FDA_nonc,FDA_nonc1255,F[C@@]12[C@H]([C@@H]3C[C@@H](C)[C@](O)(C(=O)COC(=O)C(C)(C)C)[C@]3(C[C@@H]1O)C)C[C@H](F)C1=CC(=O)C=C[C@@]12C,5,2,5,3.4407001,100.9,494.57498
FDA_nonc,FDA_nonc1256,O(C(OCC)=O)C1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)COC(=O)CC,5,1,9,3.6993001,116.2,488.577
FDA_nonc,FDA_nonc1257,O(C)c1cc(ccc1OC)CCN(CCC[C@@](C(C)C)(C#N)c1cc(OC)c(OC)cc1)C,6,0,14,5.0930538,63.950001,454.61099
FDA_nonc,FDA_nonc1258,O(C)c1cc2C[C@H](N(Cc2cc1OC)C(=O)[C@@H](N[C@@H](CCc1ccccc1)C(OCC)=O)C)C(O)=O,7,3,13,2.8506401,114.4,498.57599
FDA_nonc,FDA_nonc1259,O(CC)c1cc(ccc1C(O)=O)CC(=O)N[C@@H](CC(C)C)c1ccccc1N1CCCCC1,4,3,11,5.3153701,78.870003,452.595
FDA_nonc,FDA_nonc1260,O1c2c(ccc(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)c2)C(=O)C=C1c1nn[nH]n1,7,3,10,4.4698701,119.09,481.51199
FDA_nonc,FDA_nonc1261,O=C(NC(CC1CCC1)C(=O)C(=O)N)[C@H]1N(C[C@H]2[C@@H]1C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,5,4,14,1.7112,150.7,519.68701
FDA_nonc,FDA_nonc1262,O=C1CC[C@@H]2[C@@H]3[C@H]([C@@H]4CC[C@H](OC(=O)CCc5ccccc5)[C@]4(CC3)C)CCC2=C1,2,0,5,5.67277,43.369999,406.56598
FDA_nonc,FDA_nonc1263,O=C1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@](O)(C(=O)COC(=O)CN(CC)CC)[C@]4(C[C@@H]3O)C)CCC2=C1)C,6,2,8,2.6743,104.14,475.62598
FDA_nonc,FDA_nonc1264,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,3,0,7,5.9696002,60.439999,428.61298
FDA_nonc,FDA_nonc1265,OC=1[C@@H](N(C)C)[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C=1C(=O)NCN1CCCC1)C(=O)c1c(cccc1O)[C@]3(O)C,10,8,5,0.78130001,170.87,527.57397
FDA_nonc,FDA_nonc1266,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,1,1,6,7.619,20.23,384.64798
FDA_nonc,FDA_nonc1267,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,2,2,6,6.7339001,40.459999,400.647
FDA_nonc,FDA_nonc1268,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,3,3,5,5.5605998,60.689999,416.646
FDA_nonc,FDA_nonc1269,O[C@H]1C[C@H](O)C\C(=C\C=C/2\[C@@H]3CC[C@H]([C@@H](CCCC(C)C)C)[C@]3(CCC\2)C)\C1=C,2,2,6,6.5897999,40.459999,400.647
FDA_nonc,FDA_nonc1270,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,3,3,6,5.7047,60.689999,416.646
FDA_nonc,FDA_nonc1271,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,3,3,5,5.0906,60.689999,412.61398
FDA_nonc,FDA_nonc1272,P(OC[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@@H]1O)(OP(OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=NC(=O)NC(=O)C2=Nc2cc(C)c(cc12)C)(O)=O)(O)=O,19,11,13,-3.8260601,356.42001,785.55701
FDA_nonc,FDA_nonc1273,S(=O)(=O)(NC(=O)NC1CCCCC1)c1ccc(cc1)CCN1C(=O)C(c2c(cc(OC)cc2)C1=O)(C)C,6,2,9,3.51847,121.88,527.64197
FDA_nonc,FDA_nonc1274,S(=O)(=O)(Nc1nc(nc(OCCO)c1Oc1ccccc1OC)-c1ncccn1)c1ccc(cc1)C(C)(C)C,8,2,11,4.2038999,145.64999,551.62396
FDA_nonc,FDA_nonc1275,S(=O)(=O)([O-])c1cc(\C(=C\2/C=CC(=[N+](CC)CC)C=C/2)\c2ccc(N(CC)CC)cc2)c(S(O)(=O)=O)cc1,3,3,9,3.35639,111.83,544.69299
FDA_nonc,FDA_nonc1276,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,4,1,6,4.9267998,93.809998,538.58301
FDA_nonc,FDA_nonc1277,Cl[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,5,1,8,4.0868001,106.97,521.04999
FDA_nonc,FDA_nonc1278,Clc1cc2N(c3c(CCc2cc1)cccc3)CCCN1CCC(N2CCCCC2)(CC1)C(O)=N,4,2,6,5.8225098,53.799999,481.08398
FDA_nonc,FDA_nonc1279,Clc1ccc(cc1)[C@@H](N1CCN(CC1)Cc1ccc(cc1)C(C)(C)C)c1ccccc1,2,0,6,6.9066,6.48,433.039
FDA_nonc,FDA_nonc1280,Clc1ccccc1C[N+](CCNC(=O)C(=O)NCC[N+](Cc1ccccc1Cl)(CC)CC)(CC)CC,2,2,17,5.1719999,58.200001,537.57599
FDA_nonc,FDA_nonc1281,F[C@@]12[C@H]([C@@H]3C[C@H]4OC5(O[C@@]4(C(=O)COC(=O)C)[C@]3(C[C@@H]1O)C)CCCC5)CCC1=CC(=O)C=C[C@@]12C,6,1,4,3.5237999,99.129997,502.57898
FDA_nonc,FDA_nonc1282,Fc1ccc(cc1)C(CCCN1CCC(N2c3c(NC2=O)cccc3)CC1)c1ccc(F)cc1,2,1,7,6.3934002,35.580002,461.556
FDA_nonc,FDA_nonc1283,Fc1ccc(cc1)Cn1c2c(nc1NC1CCN(CC1)CCc1ccc(OC)cc1)cccc2,3,1,8,5.6176701,42.32,458.58099
FDA_nonc,FDA_nonc1284,O(C(CC)(C(O)=O)C)c1cc(ccc1)C1(CCCCC1)c1ccc(OC(CC)(C(O)=O)C)cc1,6,4,10,6.2010002,93.059998,468.59
FDA_nonc,FDA_nonc1285,O(C)c1ccc(cc1C12CC3CC(C1)CC(C2)C3)-c1cc2c(cc(cc2)C(O)=O)cc1,3,2,4,6.6813998,46.529999,412.52899
FDA_nonc,FDA_nonc1286,O1CCc2cc(ccc12)CCN1C[C@@H](CC1)C(C(=O)N)(c1ccccc1)c1ccccc1,3,1,7,3.9574399,55.560001,426.56
FDA_nonc,FDA_nonc1287,O1[C@H](CO)[C@@H](O)C(O[C@@H]2O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](NC(=O)C)[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1C(O)=O)OC1[C@@H](NC(=O)C)[C@@H](O[C@H](CO)[C@H]1O)O,23,16,14,-9.2765999,399.70999,776.651
FDA_nonc,FDA_nonc1288,O1c2c(C(=O)C=C1c1cc(O)c(OC)cc1)c(O)cc(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c2,14,8,7,-1.2469,234.28999,608.54901
FDA_nonc,FDA_nonc1289,O=C1CC[C@@H]2[C@@H]3[C@H]([C@@H]4CC[C@H](OC(=O)CCCCCCCCC)[C@]4(CC3)C)CCC2=C1,2,0,10,7.1806998,43.369999,428.65698
FDA_nonc,FDA_nonc1290,OC(=O)C1(CCN(CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1,4,2,8,5.0047841,64.330002,424.54398
FDA_nonc,FDA_nonc1291,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@H](CC1)C,1,1,5,7.7209001,20.23,398.67499
FDA_nonc,FDA_nonc1292,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,1,1,5,7.6409998,20.23,396.659
FDA_nonc,FDA_nonc1293,s1nc(N2CCN(CC2)C[C@@H]2CCCC[C@H]2CN2C(=O)[C@H]3[C@H]([C@@H]4CC[C@H]3C4)C2=O)c2c1cccc2,4,0,5,4.2557998,56.75,492.68799
FDA_nonc,FDA_nonc1294,Clc1ccc(cc1)C1(O)CCN(CC1)CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1,3,1,8,5.3994999,43.779999,477.048
FDA_nonc,FDA_nonc1295,FC1(F)CCC(CC1)C(=O)N[C@@H](CCN1[C@H]2CC(n3c(nnc3C)C(C)C)C[C@@H]1CC2)c1ccccc1,4,1,9,6.1419201,63.049999,513.677
FDA_nonc,FDA_nonc1296,Fc1cc(ccc1)-c1ccc(nc1)\C=C\[C@@H]1[C@H]2[C@@H](C[C@H]3[C@H]1CC[C@@H](\N=C(\OCC)/O)C3)C(O[C@@H]2C)=O,4,1,6,5.8339,81.010002,492.591
FDA_nonc,FDA_nonc1297,Fc1ccc(cc1)C(CCCN1CCC2(N(CNC2=O)c2ccccc2)CC1)c1ccc(F)cc1,2,1,7,5.3053999,35.580002,475.58298
FDA_nonc,FDA_nonc1298,O(C(=O)[C@@H](CC1(CCCC1)C(=O)NC1CCC(CC1)C(O)=O)COCCOC)c1cc2CCCc2cc1,6,3,14,4.0699401,111.16,515.64697
FDA_nonc,FDA_nonc1299,O(Cc1ccccc1)CC[N+]12CCC(CC1)(CC2)C(O)(c1ccccc1)c1ccccc1,2,1,8,5.7178998,29.459999,428.59598
FDA_nonc,FDA_nonc1300,O1CC(=CC1=O)[C@H]1CC[C@]2(O)[C@H]3[C@@H]([C@]4(CO)[C@@](O)(C[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C[C@H]4O)CC3)[C@H](O)C[C@]12C,11,8,4,-1.515,206.60001,584.659
FDA_nonc,FDA_nonc1301,O1[C@@H](C[C@@H](OC(=O)[C@@H](NC=O)CC(C)C)CCCCCCCCCCC)[C@H](CCCCCC)C1=O,3,1,24,6.8818998,81.699997,495.745
FDA_nonc,FDA_nonc1302,O1[C@@H]2[C@]34[C@@]5([C@H](N(CC3)CC3CC3)Cc3c4c1c(O)cc3)C[C@H]([C@](O)(C(C)(C)C)C)[C@]2(OC)CC5,5,2,5,4.4137702,62.16,467.64999
FDA_nonc,FDA_nonc1303,O1[C@](NC(=O)[C@@H]2C[C@H]3[C@H](N(C2)C)Cc2c4c3cccc4[nH]c2)(C(C)C)C(=O)N2[C@@H](C)C(=O)N3[C@@H](CCC3)[C@]12O,6,3,4,1.49437,118.21,535.64496
FDA_nonc,FDA_nonc1304,O1c2c(CC[C@]1(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)c(C)c(O)c(C)c2C,2,1,12,8.84023,29.459999,430.71698
FDA_nonc,FDA_nonc1305,O1c2c(OC1)cc1[C@@H]3[C@@]4(N(CCc1c2)CCC4)C=C(OC)[C@H]3OC(=O)C(O)(CCCC(O)(C)C)CC(OC)=O,8,2,11,2.5806701,123.99,545.62897
FDA_nonc,FDA_nonc1306,O=C1CCC2=C3[C@H]([C@@H]4CC[C@@](O)(C#CC)[C@]4(C[C@@H]3c3ccc(N(C)C)cc3)C)CCC2=C1,2,1,3,5.406508,40.540001,429.604
FDA_nonc,FDA_nonc1307,OC=1[C@@H](N(C)C)[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C=1C(=O)N)C(=O)c1c(C3)c(N(C)C)cc(NC(=O)CNC(C)(C)C)c1O,10,9,8,0.51317,205.75999,585.65796
FDA_nonc,FDA_nonc1308,OC=1[C@@H](N(C)C)[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C=1C(=O)NCNCCCC[C@H](N)C(O)=O)C(=O)c1c(cccc1O)[C@]3(O)C,13,12,11,-0.1427,242.98,602.64099
FDA_nonc,FDA_nonc1309,Clc1cc(c-2c(c1)\C(\c1cc(Cl)ccc1-2)=C/c1ccc(Cl)cc1)[C@@H](O)CN(CCCC)CCCC,2,1,10,9.0644903,23.469999,528.95099
FDA_nonc,FDA_nonc1310,FC(F)(F)c1cc(N2CCN(CC2)CCOC(=O)c2ccccc2Nc2c3c(ncc2)cc(cc3)C(F)(F)F)ccc1,3,1,10,7.618,57.700001,588.552
FDA_nonc,FDA_nonc1311,O(C(=O)C1(CCN(CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1)CC,3,0,10,5.483284,53.330002,452.59799
FDA_nonc,FDA_nonc1312,O(C(=O)c1ccc(NCCCC)cc1)CCOCCOCCOCCOCCOCCOCCOCCOCCOC,10,1,33,2.8346,121.4,603.75
FDA_nonc,FDA_nonc1313,O(CCCOC)c1cc(ccc1OC)C[C@H](C(C)C)C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C(=O)N)(C)C,7,4,20,3.2934699,146.13,551.76898
FDA_nonc,FDA_nonc1314,O(CC[N+](CC)(CC)CC)c1c(OCC[N+](CC)(CC)CC)cccc1OCC[N+](CC)(CC)CC,3,0,21,5.4524999,27.690001,510.828
FDA_nonc,FDA_nonc1315,O1C(COC(=O)c2c3n(Cc4ccc(cc4)-c4ccccc4C=4NC(ON=4)=O)c(OCC)nc3ccc2)=C(OC1=O)C,5,1,10,5.3731999,139.57001,568.54199
FDA_nonc,FDA_nonc1316,OC1CC2C(C\C(\C2)=C/CCCC(OCC(=O)c2ccccc2)=O)C1\C=C\C(O)C(CC#CC)C,4,2,13,4.8828082,83.830002,478.629
FDA_nonc,FDA_nonc1317,P(OC(OC(=O)CC)C(C)C)(=O)(CCCCc1ccccc1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1,6,2,16,5.0510702,110.21,563.672
FDA_nonc,FDA_nonc1318,S(CC(O[C@@H]1C[C@](C=C)(C)[C@@H](O)[C@@H]([C@]23[C@H]([C@@]1(C)[C@@H](CC2)C)C(=O)CC3)C)=O)C1C[C@@H]2N([C@H](C1)CC2)C,4,1,6,5.2512999,66.839996,517.77496
FDA_nonc,FDA_nonc1319,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,5,4,6,5.6661,104.06,516.71899
FDA_nonc,FDA_nonc1320,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,9,5,10,3.1383901,196.10001,612.63196
FDA_nonc,FDA_nonc1321,O=C1c2c(cccc2)C(=O)C(C)=C1C\C=C(\CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)/C,2,0,14,9.1576004,34.139999,450.707
FDA_nonc,FDA_nonc1322,OC/1=Nc2cc(ccc2\C\1=C(\Nc1ccc(N(C(=O)CN2CCN(CC2)C)C)cc1)/c1ccccc1)C(OC)=O,6,2,9,4.2653999,97.709999,539.63599
FDA_nonc,FDA_nonc1323,S(=O)(=O)(NC(=O)c1cc(OC)c(cc1)Cc1c2cc(NC(OC3CCCC3)=O)ccc2n(c1)C)c1ccccc1C,5,2,11,6.05509,115.73,575.68597
FDA_nonc,FDA_nonc1324,S(=O)(=O)(Nc1cc(ccc1)[C@@H](CC)C=1C(=O)C[C@](OC=1O)(CCc1ccccc1)CCC)c1ncc(cc1)C(F)(F)F,6,3,12,7.63697,105.59,602.67401
FDA_nonc,FDA_nonc1325,S(=O)(=O)(Nc1cc2c(oc(CCCC)c2C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)cc1)C,5,1,18,7.0489702,88.849998,556.76801
FDA_nonc,FDA_nonc1326,S(C(Sc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)(C)C)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C,2,2,8,9.9083004,40.459999,516.85498
FDA_nonc,FDA_nonc1327,Brc1cc2cc([C@H]([C@@](O)(CCN(C)C)c3c4c(ccc3)cccc4)c3ccccc3)c(OC)nc2cc1,3,1,8,7.4419999,45.59,555.51599
FDA_nonc,FDA_nonc1328,O(C(=O)N(CCCCCCCCCCN(C(Oc1cc([N+](C)(C)C)ccc1)=O)C)C)c1cc([N+](C)(C)C)ccc1,2,0,19,6.7621999,59.080002,556.79199
FDA_nonc,FDA_nonc1329,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,7,1,9,4.2579699,108.55,578.66199
FDA_nonc,FDA_nonc1330,O1CCN(CC1)[C@H]1C[C@]2([C@H](C[C@@H]1O)CC[C@H]1[C@@H]3C[C@H]([N+]4(CCCC4)CC=C)[C@H](OC(=O)C)[C@]3(CC[C@@H]12)C)C,4,1,6,4.4074998,59,529.78601
FDA_nonc,FDA_nonc1331,O1[C@@]2([C@H](OC1C1CCCCC1)C[C@H]1[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@@]12C)C(=O)COC(=O)C(C)C,6,1,6,4.7038999,99.129997,540.69696
FDA_nonc,FDA_nonc1332,O=C(N1CCc2[nH]c(nc2-c2c1cccc2)C)c1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1,4,3,6,6.5072899,78.089996,498.586
FDA_nonc,FDA_nonc1333,OC(C1CCN(CC1)CCC[C@H](O)c1ccc(cc1)C(C(O)=O)(C)C)(c1ccccc1)c1ccccc1,5,4,10,5.9175,81,501.66699
FDA_nonc,FDA_nonc1334,S(C[C@H](NC(=O)c1cccc(O)c1C)[C@H](O)CN1C[C@@H]2[C@H](C[C@H]1C(=O)NC(C)(C)C)CCCC2)c1ccccc1,5,4,12,4.7476201,101.9,567.79498
FDA_nonc,FDA_nonc1335,O(C(COC(=O)CCCc1ccccc1)COC(=O)CCCc1ccccc1)C(=O)CCCc1ccccc1,3,0,20,6.0532098,78.900002,530.66101
FDA_nonc,FDA_nonc1336,O(CCOCCOCCOCCOCCOCCOCCOCCOCCO)c1ccc(cc1)CCCCCCCCC,10,1,35,4.4835701,103.3,616.83301
FDA_nonc,FDA_nonc1337,O1C(C(C)C)C(=O)N(C)[C@@H](C(C)C)C(OC(C(C)C)C(=O)N(C)[C@@H](C(C)C)C(OC(C(C)C)C(=O)N(C)[C@@H](C(C)C)C1=O)=O)=O,6,0,6,3.1524,139.83,639.83099
FDA_nonc,FDA_nonc1338,O1[C@H](C)[C@@H](O)[C@H](N)[C@H](O)C1O[C@H]1\C=C\C=C\C=C\C=C\C[C@H](OC(=O)\C=C\[C@H]2O[C@@H]2C[C@H](O)C[C@]2(O[C@@H](C1)[C@H](C(O)=O)[C@@H](O)C2)O)C,13,8,3,0.1197,230.99001,665.73297
FDA_nonc,FDA_nonc1339,O1[C@](NC(=O)[C@@H]2C=C3[C@H](N(C2)C)Cc2c4c3cccc4[nH]c2)(C)C(=O)N2[C@@H](Cc3ccccc3)C(=O)N3[C@@H](CCC3)[C@]12O,6,3,5,1.9907399,118.21,581.67297
FDA_nonc,FDA_nonc1340,O1[C@](NC(=O)[C@@H]2C[C@H]3[C@H](N(C2)C)Cc2c4c3cccc4[nH]c2)(C)C(=O)N2[C@@H](Cc3ccccc3)C(=O)N3[C@@H](CCC3)[C@]12O,6,3,5,2.0810399,118.21,583.68896
FDA_nonc,FDA_nonc1341,OC(=O)c1ccccc1-c1ccc(cc1)Cn1c2c(nc1CCC)c(cc(c2)-c1nc2c(n1C)cccc2)C,4,2,7,7.8899899,72.940002,514.62897
FDA_nonc,FDA_nonc1342,S(=O)(=O)(C(C)(C)C)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1[nH]cnc1)C(=O)N[C@@H]([C@H](O)[C@H](O)C1CC1)CC1CCCCC1,8,6,18,3.0961399,161.48,630.85101
FDA_nonc,FDA_nonc1343,FC(F)(F)C(=O)NC1CC(OC(C)C1O)O[C@@H]1c2c(C[C@](O)(C1)C(=O)COC(=O)CCCC)c(O)c1c(C(=O)c3c(cccc3OC)C1=O)c2O,12,5,13,2.5576701,215.22,723.64996
FDA_nonc,FDA_nonc1344,O(C(=O)C)[C@@H]1[C@@]2([C@H]([C@H]3[C@H](CC2)[C@@]2([C@H](C[C@H](OC(=O)C)[C@@H](N4CCCCC4)C2)CC3)C)C[C@@H]1[N+]1(CCCCC1)C)C,3,0,6,5.9658999,55.84,557.83997
FDA_nonc,FDA_nonc1345,O(C(=O)CCN(C(=O)c1cc2nc(n(c2cc1)C)CNc1ccc(cc1)/C(=N/C(OCCCCCC)=O)/N)c1ncccc1)CC,6,2,19,6.2282,154.03,627.74597
FDA_nonc,FDA_nonc1346,O1[C@@H]2[C@]34CCN([C@H](Cc5c3c1c(O)cc5)[C@]4(O)CC[C@@H]2OCCOCCOCCOCCOCCOCCOCCOC)CC=C,12,2,24,1.86347,126.77,651.79401
FDA_nonc,FDA_nonc1347,S(=O)(=O)(CCN(CC)CC)[C@H]1C2N(CC1)C(=O)c1nc(oc1)CC(=O)C[C@H](O)\C=C(\C=C/CNC(=O)\C=C/[C@@H](C)[C@H](OC2=O)C(C)C)/C,9,2,7,2.2692699,176.42,690.85901
FDA_nonc,FDA_nonc1348,S(O)(=O)(=O)c1cc2c(c(O)c1N=Nc1ccc(cc1C)-c1cc(C)c(N=Nc3c(O)c4c(cc3S(O)(=O)=O)cc(S(O)(=O)=O)cc4N)cc1)c(N)cc(S(O)(=O)=O)c2,18,16,9,4.4072399,359.42001,872.89001
FDA_nonc,FDA_nonc1349,Clc1cc(Cl)ccc1[C@@]1(O[C@H](CO1)COc1ccc(N2CCN(CC2)c2ccc(N3C=NN(C(CC)C)C3=O)cc2)cc1)Cn1ncnc1,7,0,11,6.8206,100.79,705.64697
FDA_nonc,FDA_nonc1350,Clc1cc2nc(ccc2cc1)\C=C\c1cc(ccc1)[C@H](SCC1(CC1)CC(O)=O)CCc1ccccc1C(O)(C)C,4,3,12,9.35497,70.419998,586.19598
FDA_nonc,FDA_nonc1351,O(C(=O)C)[C@@H]1[C@@]2([C@H]([C@H]3[C@H](CC2)[C@@]2([C@H](C[C@H](OC(=O)C)[C@@H](N4CC[N+](CC4)(C)C)C2)CC3)C)C[C@@H]1N1CC[N+](CC1)(C)C)C,4,0,6,3.6335001,59.080002,602.90497
FDA_nonc,FDA_nonc1352,O(C(=O)C)[C@@H]1[C@@]2([C@H]([C@H]3[C@H](CC2)[C@@]2([C@H](C[C@H](OC(=O)C)[C@@H]([N+]4(CCCCC4)C)C2)CC3)C)C[C@@H]1[N+]1(CCCCC1)C)C,2,0,6,6.1104999,52.599998,572.875
FDA_nonc,FDA_nonc1353,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,8,1,11,4.6661701,117.78,634.72601
FDA_nonc,FDA_nonc1354,O(C(=O)C=1[C@H](C(C(OC)=O)=C(NC=1C)C)c1cc([N+](=O)[O-])ccc1)C(CN(CCC(c1ccccc1)c1ccccc1)C)(C)C,3,1,14,6.4784002,113.69,611.73901
FDA_nonc,FDA_nonc1355,O=C(N[C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H]2[C@H](CCC2)[C@H]1C(=O)N[C@H](C(=O)C(=O)NC1CC1)CCC)C1CCCCC1)c1nccnc1,8,4,19,2.4459,179.56,679.86298
FDA_nonc,FDA_nonc1356,O[C@@H]1Cc2c(cccc2)[C@@H]1NC(=O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cccnc1,7,4,14,3.22874,118.03,613.80298
FDA_nonc,FDA_nonc1357,[N+](CCCCCC[N+](C)(C)C1c2c(-c3c1cccc3)cccc2)(C)(C)C1c2c(-c3c1cccc3)cccc2,0,0,9,8.4306002,0,502.746
FDA_nonc,FDA_nonc1358,Fc1cc(F)ccc1[C@@]1(OCC(C1)COc1ccc(N2CCN(CC2)c2ccc(N3C=NN([C@H]([C@@H](O)C)CC)C3=O)cc2)cc1)Cn1ncnc1,7,1,12,5.8165002,111.79,700.79095
FDA_nonc,FDA_nonc1359,O(CC(=O)N[C@H]([C@@H](O)C[C@@H](NC(=O)[C@@H](N1CCCNC1=O)C(C)C)Cc1ccccc1)Cc1ccccc1)c1c(cccc1C)C,5,4,17,4.3280802,120,628.81396
FDA_nonc,FDA_nonc1360,O1[C@H](CC)[C@](O)(C)[C@H](O)[C@@H](C)C(=O)[C@@H](C[C@](O)(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@](OC)(C2)C)[C@@H](C)C1=O)C,13,5,7,1.7855999,193.91,733.93701
FDA_nonc,FDA_nonc1361,O1c2cc3[C@@H](N(CCc3cc2OC)C)Cc2ccc(Oc3c4[C@H]([N+](CCc4cc(OC)c3O)(C)C)Cc3cc1c(O)cc3)cc2,5,2,2,6.89188,80.620003,609.74298
FDA_nonc,FDA_nonc1362,S(CC[C@H](NC(=O)[C@@H](NC(=O)CCNC(OCC(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,8,9,28,1.37764,250.91,767.90497
FDA_nonc,FDA_nonc1363,s1cncc1COC(=O)N[C@H]([C@@H](O)C[C@@H](NC(=O)[C@@H](NC(=O)N(Cc1nc(sc1)C(C)C)C)C(C)C)Cc1ccccc1)Cc1ccccc1,6,4,22,6.4379401,145.78,720.95996
FDA_nonc,FDA_nonc1364,O(C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H]([C@@H](O)CN(NC(=O)[C@@H](NC(OC)=O)C(C)(C)C)Cc1ccc(cc1)-c1ncccc1)Cc1ccccc1)C,7,5,22,4.4779701,171.22,704.86896
FDA_nonc,FDA_nonc1365,O1[C@@H](CC)[C@@](O)(C)[C@@H](O)[C@@H](N(C[C@H](C[C@@](O)(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@@](OC)(C2)C)[C@H](C)C1=O)C)C)C,13,5,7,1.9007,180.08,748.99597
FDA_nonc,FDA_nonc1366,O1[C@@H](CC)[C@@](O)(C)[C@@H](O)[C@H](C)C(=O)[C@H](C[C@@](OC)(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@@](OC)(C2)C)[C@H](C)C1=O)C,13,4,8,2.4396999,182.91,747.96399
FDA_nonc,FDA_nonc1367,O=C(N[C@@H](CC(=O)N)C(=O)N[C@H]([C@H](O)CN1CC2C(C[C@H]1C(=O)NC(C)(C)C)CCCC2)Cc1ccccc1)c1nc2c(cc1)cccc2,7,5,16,3.09237,166.75,670.85498
FDA_nonc,FDA_nonc1368,s1cc(nc1-c1nc2c(ccc(OC)c2C)c(OC2C[C@H]3[C@H](C2)C(=O)N[C@@]2([C@H](\C=C/CCCCN(C)C3=O)C2)C(=O)NS(=O)(=O)C2CC2)c1)C(C)C,9,2,9,5.2541199,156.89,749.95398
FDA_nonc,FDA_nonc1369,FC(F)(F)c1ccc(cc1)-c1ccccc1C(=O)NC1CCN(CC1)CCCCC1(c2c(-c3c1cccc3)cccc2)C(=O)NCC(F)(F)F,3,2,14,8.6935997,61.439999,693.73199
FDA_nonc,FDA_nonc1370,O1c2cc(C[C@H]3[N+](CCc4cc(OC)c(OC)c(Oc5ccc(C[C@@H]6[N+](CCc7cc(OC)c1cc67)(C)C)cc5)c34)(C)C)ccc2OC,4,0,4,7.6424799,55.380001,652.83197
FDA_nonc,FDA_nonc1371,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,2,2,10,10.4033,40.459999,568.88599
FDA_nonc,FDA_nonc1372,P(OCC[N+](C)(C)C)(OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(=O)[O-],4,0,40,9.5416002,105.2,734.05298
FDA_nonc,FDA_nonc1373,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,7,4,12,4.59021,172.5,718.80701
FDA_nonc,FDA_nonc1374,O1CC(=CC1=O)[C@H]1CC[C@]2(O)[C@H]3[C@H](CC[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](O)C5)[C@@H](O)C4)[C@@H](O)C2)CC1)CC3)C,12,5,7,3.2472999,182.83,764.94995
FDA_nonc,FDA_nonc1375,O1[C@H](C)[C@H](C)[C@H](OC(=O)C)[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]2OC(=O)C)C)[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C)[C@@H](OC)C2)[C@@H](C)C1=O,12,0,12,3.6208999,184.19,813.979
FDA_nonc,FDA_nonc1376,O1[C@H](CC)[C@](O)(C)[C@H](O)[C@@H](C)\C(=N/OCOCCOC)\[C@@H](C[C@](O)(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@](OC)(C2)C)[C@@H](C)C1=O)C,15,5,13,2.2096,216.89,837.05798
FDA_nonc,FDA_nonc1377,O1[C@@H](C\C=C\C=C\[C@H](O)[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)C)[C@](O)(C3)C)[C@H](N(C)C)[C@H]2O)[C@@H](OC)[C@H](OC(=O)C)CC1=O)C)C,13,3,14,3.0134001,206.05,828.00598
FDA_nonc,FDA_nonc1378,O1[C@H](CC)[C@@](O)([C@H]2O[C@@H](N[C@@H]([C@@H](C[C@](O)(C)[C@H](O[C@@H]3O[C@@H](C[C@H](N(C)C)[C@H]3O)C)[C@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@](OC)(C3)C)[C@@H](C)C1=O)C)[C@H]2C)COCCOC)C,15,5,12,2.2017,196.33,835.086
FDA_nonc,FDA_nonc1379,O1[C@H](CCC[C@H](O[C@@H]2O[C@H](C)[C@@H](N(C)C)CC2)[C@@H](C)C(=O)C=2[C@H]([C@H]3[C@H]([C@H]4[C@@H](C[C@@H](O[C@@H]5C[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C4)C=C3)C=2)CC1=O)CC,9,0,9,6.151,101.99,729.99597
FDA_nonc,FDA_nonc1380,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,10,2,6,5.7193999,158.13,810.466
FDA_nonc,FDA_nonc1381,O(C)c1cc2N([C@@H]3[C@@]4([C@H]5N(CC=C[C@@]5(CC)[C@@H](O)[C@]3(O)C(=O)N)CC4)c2cc1[C@@]1(c2[nH]c3c(c2CCN2C[C@@](O)(C[C@H](C1)C2)CC)cccc3)C(OC)=O)C,8,5,7,2.7323699,164.82001,753.94098
FDA_nonc,FDA_nonc1382,O(C)c1cc2c3c([nH]c2cc1[C@@H]1c2[nH]c4c(c2C[C@H]2N(C/C(/[C@H](C1)C2C(OC)=O)=C/C)C)cccc4)[C@]1([C@H]2N(CC3)C[C@H](C1)C[C@@H]2CC)C(OC)=O,5,2,7,6.4888401,99.889999,704.91199
FDA_nonc,FDA_nonc1383,O1CC(=CC1=O)[C@H]1CC[C@]2(O)[C@H]3[C@H](CC[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](OC(=O)C)C5)[C@@H](O)C4)[C@@H](O)C2)CC1)CC3)C,12,4,9,3.8181,188.89999,806.987
FDA_nonc,FDA_nonc1384,O1[C@@H](CC)[C@@]2(OC(=O)N([C@@H]2[C@@H](C)C(=O)[C@@H](C[C@](OC)(C)[C@H](O[C@@H]2O[C@@H](C[C@H](N(C)C)[C@H]2O)C)[C@@H](C)C(=O)[C@@H](C)C1=O)C)CCCCn1cc(nc1)-c1cccnc1)C,11,1,11,5.1956,171.85001,812.01801
FDA_nonc,FDA_nonc1385,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=N\N1CCN(CC1)C)c4O,13,6,5,4.3354201,220.14999,822.953
FDA_nonc,FDA_nonc1386,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)c1n2c(nc14)C=C(C=C2)C,11,5,3,6.28582,198.89999,785.89099
FDA_nonc,FDA_nonc1387,O1[C@H](/C(=C/[C@H]2C[C@@H](OC)[C@H](O)CC2)/C)[C@H](C)[C@@H](O)CC(=O)[C@@H](\C=C(/C[C@@H](C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@@H](CCCC2)C1=O)C)\C)CC=C,11,3,7,4.6389999,178.36,804.03101
FDA_nonc,FDA_nonc1388,O(C)c1cc2N([C@@H]3[C@@]4([C@H]5N(CC=C[C@@]5(CC)[C@@H](OC(=O)C)[C@@]3(O)C(OC)=O)CC4)c2cc1[C@@]1(c2[nH]c3c(c2CN2CC(=C[C@@H](C1)C2)CC)cccc3)C(OC)=O)C,7,2,10,5.02,133.87,778.94696
FDA_nonc,FDA_nonc1389,S1C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC1)Cc1ccc(OC)cc1)[C@H](CC)C)CCC(=O)N)CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N,12,10,21,-2.5009301,362.51001,988.17798
FDA_nonc,FDA_nonc1390,O(C)c1cc2N([C@H]3[C@]4([C@@H]5N(CC=C[C@]5(CC)[C@H](OC(=O)C)[C@@]3(O)C(OC)=O)CC4)c2cc1[C@]1(c2[nH]c3c(c2CCN2C[C@](O)(C[C@@H](C1)C2)CC)cccc3)C(OC)=O)C,8,3,10,3.99087,154.10001,810.98895
FDA_nonc,FDA_nonc1391,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,12,5,5,4.6157198,205.55,847.01898
FDA_nonc,FDA_nonc1392,O1C(C)C(C)C(O)C(\C=C\C=C\CC\C=C\C=C\C=C\C=C\C(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC(O)C(C(O)=O)C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC1=O)C,17,13,3,0.77829999,327.45001,926.10699
FDA_nonc,FDA_nonc1393,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,18,9,10,0.042300001,282.20999,943.08997
FDA_nonc,FDA_nonc1394,O1[C@@H](C)[C@H](C)[C@H](O)[C@H](\C=C\C=C\C=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](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC1=O)C,17,13,3,0.71170002,319.60999,924.091
FDA_nonc,FDA_nonc1395,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=N\N1CCN(CC1)C1CCCC1)c4O,13,6,6,5.6482201,220.14999,877.04498
FDA_nonc,FDA_nonc1396,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)C2,13,3,8,5.6013999,170.06,875.10596
FDA_nonc,FDA_nonc1397,O(CCO)c1c(cc(cc1Cc1cc(ccc1OCCO)C(CC(C)(C)C)(C)C)C(CC(C)(C)C)(C)C)Cc1cc(cc(C)c1OCCO)C(CC(C)(C)C)(C)C,6,3,22,11.43126,88.379997,789.19501
FDA_nonc,FDA_nonc1398,O(C)c1cc(ccc1OC)CC1[N+](CCc2c1cc(OC)c(OC)c2)(CCC(OCCCCCOC(=O)CC[N+]1(CCc2c(cc(OC)c(OC)c2)C1Cc1cc(OC)c(OC)cc1)C)=O)C,10,0,26,8.2563801,126.44,929.16095
FDA_nonc,FDA_nonc1399,O(C)c1cc(ccc1OC)C[C@H]1[N@+](CCc2cc(OC)c(OC)cc12)(CCC(OCCCCCOC(=O)CC[N@+]1(CCc2cc(OC)c(OC)cc2[C@H]1Cc1cc(OC)c(OC)cc1)C)=O)C,10,0,26,8.2563801,126.44,929.16095
FDA_onc,FDA_onc1,P(O)(O)(=O)C(P(O)(O)=O)(O)CCN,8,8,4,-3.8037,161.31,235.069
FDA_onc,FDA_onc2,FC1=CNC(=O)NC1=O,2,2,0,-0.3633,58.200001,130.078
FDA_onc,FDA_onc3,ClCCN(CCCl)C,1,0,4,1.3958,3.24,156.056
FDA_onc,FDA_onc4,S(P(O)(O)=O)CCNCCCN,5,5,7,-1.3195,95.580002,214.226
FDA_onc,FDA_onc5,ClC=1C(=O)NC(=O)NC=1CN1CCCC1=N,3,3,2,0.34926999,85.290001,242.666
FDA_onc,FDA_onc6,FC1(F)[C@H](O)[C@H](O[C@H]1N1C=CC(=NC1=O)N)CO,5,3,2,-0.99370003,108.38,263.19998
FDA_onc,FDA_onc7,Clc1nc(N)c2ncn(c2n1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F,6,3,2,-0.25389999,119.31,303.681
FDA_onc,FDA_onc8,FC(F)(F)C1=CN([C@@H]2O[C@H](CO)[C@@H](O)C2)C(=O)NC1=O,5,3,3,-0.5474,99.099998,296.20099
FDA_onc,FDA_onc9,FC(F)(F)c1cc(NC(=O)C(C)C)ccc1[N+](=O)[O-],1,1,5,3.5195999,74.919998,276.21399
FDA_onc,FDA_onc10,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1n1c2nc(nc(OC)c2nc1)N,7,4,3,-1.8759,148.77,297.271
FDA_onc,FDA_onc11,O=C1NC(=O)CC[C@@H]1N1C(=O)c2c(cccc2N)C1=O,4,2,1,-0.33000001,109.57,273.24799
FDA_onc,FDA_onc12,O=C1NC(=O)CC[C@@H]1N1Cc2c(cccc2N)C1=O,3,2,1,0.29620001,92.5,259.26498
FDA_onc,FDA_onc13,Brc1ccc(cc1)C(=O)c1cccc(CC(O)=O)c1N,3,3,4,2.88937,80.389999,334.16901
FDA_onc,FDA_onc14,n1cn(nc1)C(c1ccc(cc1)C#N)c1ccc(cc1)C#N,4,0,5,2.754668,78.290001,285.31
FDA_onc,FDA_onc15,n1cn(nc1)Cc1cc(cc(c1)C(C#N)(C)C)C(C#N)(C)C,4,0,6,3.195168,78.290001,293.37399
FDA_onc,FDA_onc16,O=C(NC1CC2N(C(C1)CCC2)C)c1nn(c2c1cccc2)C,3,1,3,2.6775999,50.16,312.41699
FDA_onc,FDA_onc17,O=C1c2c(n(c3c2cccc3)C)CC[C@@H]1Cn1ccnc1C,2,0,2,3.7540901,39.82,293.37
FDA_onc,FDA_onc18,S(Oc1cc2CC[C@H]3[C@@H]4CCC(=O)[C@]4(CC[C@@H]3c2cc1)C)(O)(=O)=O,5,3,2,2.72767,80.669998,350.435
FDA_onc,FDA_onc19,Clc1ccc(NC(=O)c2ccc(S(=O)(=O)C)cc2Cl)cc1-c1ncccc1,4,1,5,4.7112002,76.129997,421.30399
FDA_onc,FDA_onc20,O1CCC[C@H]1C(=O)NCCCN(C)c1nc(N)c2cc(OC)c(OC)cc2n1,6,2,9,1.3507,111.83,389.45599
FDA_onc,FDA_onc21,O=C1N(C[C@@H]2CCCc3c2c1ccc3)[C@H]1C2CCN(C1)CC2,2,0,1,2.6564701,23.549999,296.414
FDA_onc,FDA_onc22,O=C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C(=CC(=O)C=C1)C(C3)=C)C,2,0,0,4.0295,34.139999,296.41
FDA_onc,FDA_onc23,O=C1N=C(NC=2NC[C@@H](N(C1=2)C=O)CNc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N,8,9,11,-1.8099,215.55,473.44598
FDA_onc,FDA_onc24,O=C1N=C(Nc2[nH]cc(c12)CCc1ccc(cc1)C(=O)N[C@H](CCC(O)=O)C(O)=O)N,7,8,10,0.72803998,186.97,427.41699
FDA_onc,FDA_onc25,OC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1)C(O)=O,9,7,10,0.53479999,210.53999,454.44699
FDA_onc,FDA_onc26,Clc1c([C@@H](Oc2cc(cnc2N)-c2cn(nc2)C2CCNCC2)C)c(Cl)ccc1F,4,2,5,5.2287002,77.989998,450.345
FDA_onc,FDA_onc27,Clc1cc(Oc2c3cc(C(O)=N)c(OC)cc3ncc2)ccc1N/C(/O)=N/C1CC1,6,4,7,5.06077,120.05,426.85999
FDA_onc,FDA_onc28,Clc1ccc(NC(=O)Nc2ccc(Oc3cc(ncc3)C(=O)NC)cc2)cc1C(F)(F)F,3,3,9,5.8611999,92.349998,464.83099
FDA_onc,FDA_onc29,Clc1ccc(NC(=O)Nc2ccc(Oc3cc(ncc3)C(=O)NC)cc2F)cc1C(F)(F)F,3,3,9,6.0002999,92.349998,482.82098
FDA_onc,FDA_onc30,Ic1cc(F)c(Nc2c(F)c(F)ccc2C(=O)N2CC(O)(C2)[C@H]2NCCCC2)cc1,3,3,5,3.7811,64.599998,531.31598
FDA_onc,FDA_onc31,S(=O)(=O)(N)c1cc(Nc2nc(N(C)c3cc4nn(C)c(c4cc3)C)ccn2)ccc1C,5,2,5,3.49824,119.03,437.52798
FDA_onc,FDA_onc32,S=C1N(C(C)(C)C(=O)N1c1cc(C(F)(F)F)c(cc1)C#N)c1cc(F)c(cc1)C(=O)NC,4,1,6,4.3039842,108.53,464.44299
FDA_onc,FDA_onc33,Brc1cc(F)c(Nc2ncnc3c2cc(OC)c(OCC2CCN(CC2)C)c3)cc1,5,1,6,5.0042,59.509998,475.362
FDA_onc,FDA_onc34,Clc1cc(Nc2ncnc3c2cc(OCCCN2CCOCC2)c(OC)c3)ccc1F,6,1,8,4.2756,68.739998,446.91
FDA_onc,FDA_onc35,Clc1cccc(C)c1NC(=O)c1sc(nc1)Nc1nc(nc(N2CCN(CC2)CCO)c1)C,6,3,8,3.31354,106.51,488.01599
FDA_onc,FDA_onc36,FC(F)(F)c1cc(ccc1)CCCN[C@H](C)c1c2c(ccc1)cccc2,1,1,7,6.5489702,12.03,357.41898
FDA_onc,FDA_onc37,Fc1c2c(N=C(N(C2=O)c2ccccc2)[C@@H](Nc2ncnc3[nH]cnc23)CC)ccc1,6,4,5,4.0731001,99.160004,415.43198
FDA_onc,FDA_onc38,Fc1cc\2c(NC(=O)/C/2=C\c2[nH]c(C)c(C(=O)NCCN(CC)CC)c2C)cc1,3,3,8,3.33494,77.230003,398.48199
FDA_onc,FDA_onc39,O(CCOC)c1cc2c(ncnc2Nc2cc(ccc2)C#C)cc1OCCOC,6,1,11,3.405108,74.730003,393.44299
FDA_onc,FDA_onc40,O=C(N(C1CCN(CC1)CCc1ccccc1)c1ccccc1)CC,2,0,7,4.1366701,23.549999,336.479
FDA_onc,FDA_onc41,Clc1ccc(cc1)-c1cc2c([nH]cc2C(=O)c2c(F)c(NS(=O)(=O)CCC)ccc2F)nc1,5,3,7,5.5441999,91.919998,489.92999
FDA_onc,FDA_onc42,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=1,5,2,8,5.7807999,75.190002,534.43201
FDA_onc,FDA_onc43,O1CC2=C(C=C3N(Cc4c3nc3c(c4)c(CN(C)C)c(O)cc3)C2=O)[C@@](O)(CC)C1=O,6,2,3,2.2260001,103.2,421.453
FDA_onc,FDA_onc44,OC(=O)CC[C@H](NC(=O)c1ccc(cc1)C(Cc1nc2c(nc(nc2N)N)nc1)CC#C)C(O)=O,9,7,12,0.98157799,207.3,477.48099
FDA_onc,FDA_onc45,s1c(c(nc1C(C)(C)C)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F)-c1nc(ncc1)N,5,2,6,5.3649001,110.86,519.57202
FDA_onc,FDA_onc46,Clc1cc(Nc2ncnc3c2cc(NC(=O)\C=C\CN(C)C)c(O[C@H]2CCOC2)c3)ccc1F,6,2,9,4.3899002,88.610001,485.94699
FDA_onc,FDA_onc47,Fc1ccc(cc1C(=O)N1CCN(CC1)C(=O)C1CC1)Cc1nnc(O)c2c1cccc2,5,1,6,2.75967,86.629997,434.47098
FDA_onc,FDA_onc48,O=C1N(c2nc(ncc2C(C)=C1C(=O)C)Nc1ncc(N2CCNCC2)cc1)C1CCCC1,6,2,5,2.6765001,103.35,447.543
FDA_onc,FDA_onc49,O[C@@H]1CC2=CC[C@H]3[C@@H]4CC=C([C@]4(CC[C@@H]3[C@]2(CC1)C)C)c1cccnc1,2,1,1,5.3986001,33.119999,349.51801
FDA_onc,FDA_onc50,O(c1ccc(cc1)-c1nn(c2ncnc(N)c12)[C@@H]1CCCN(C1)C(=O)C=C)c1ccccc1,4,1,6,4.3127999,99.160004,440.50699
FDA_onc,FDA_onc51,O=C1[C@@]23C=C(C)[C@H](OC(=O)\C(=C/C)\C)[C@@]2(O)[C@H](O)C(=C[C@H]1[C@H]1[C@@H](C[C@H]3C)C1(C)C)CO,5,3,4,2.3322999,104.06,430.54099
FDA_onc,FDA_onc52,Clc1cc(Cl)c(OC)cc1Nc1c2cc(OC)c(OCCCN3CCN(CC3)C)cc2ncc1C#N,7,1,10,5.1903839,82.879997,530.45599
FDA_onc,FDA_onc53,FC(F)(F)Oc1ccc(cc1)-c1cccc(C(=O)Nc2ccc(nc2)N2C[C@H](O[C@H](C2)C)C)c1C,4,1,7,5.8215199,63.689999,485.50598
FDA_onc,FDA_onc54,Ic1cc(F)c(NC=2N(C)C(=O)C(=C3N(c4cc(NC(=O)C)ccc4)C(=O)N(C4CC4)C(=O)C=23)C)cc1,4,2,6,4.3894,102.06,615.40302
FDA_onc,FDA_onc55,O1[C@@H](C)[C@H](O)[C@@H](N)C[C@@H]1O[C@@H]1c2c(C[C@](O)(C1)C(=O)CO)c(O)c1c(C(=O)c3c(cccc3OC)C1=O)c2O,12,6,5,0.096770003,206.07001,543.52496
FDA_onc,FDA_onc56,s1cc(nc1C)\C=C(/C)\[C@H]1NC(=O)C[C@@H](O)C(C)(C)C(=O)[C@@H](C)[C@@H](O)[C@H](CCC[C@]2(O[C@H]2C1)C)C,6,3,2,4.0505199,112.05,506.70798
FDA_onc,FDA_onc57,Clc1cnc(nc1Nc1ccccc1NS(=O)(=O)C(C)C)Nc1cc(C)c(cc1OC(C)C)C1CCNCC1,6,4,10,6.3299198,117.27,573.16199
FDA_onc,FDA_onc58,FC(F)(F)c1cc(NC(=O)c2cc(Nc3nc(ccn3)-c3cccnc3)c(cc2)C)cc(-n2cc(nc2)C)c1,5,2,8,6.6673398,97.620003,529.526
FDA_onc,FDA_onc59,N1CCCNCCNCCCN(CC1)Cc1ccc(cc1)CN1CCCNCCNCCCNCC1,8,6,4,0.94859999,78.660004,502.79599
FDA_onc,FDA_onc60,s1c2c(ccc(O)c2)c(C(=O)c2ccc(OCCN3CCCCC3)cc2)c1-c1ccc(O)cc1,5,2,7,6.0752001,70,473.59299
FDA_onc,FDA_onc61,Clc1cc(Nc2ncnc3c2cc(cc3)-c2oc(cc2)CNCCS(=O)(=O)C)ccc1OCc1cc(F)ccc1,6,2,11,6.6718998,106.35,581.06799
FDA_onc,FDA_onc62,FC(F)(F)c1cc(NC(=O)c2cc(C#Cc3n4N=CC=Cc4nc3)c(cc2)C)ccc1CN1CCN(CC1)C,5,1,8,5.0484281,65.760002,532.57001
FDA_onc,FDA_onc63,O=C(Nc1cc(Nc2nc(ccn2)-c2cccnc2)c(cc1)C)c1ccc(cc1)CN1CCN(CC1)C,6,2,8,4.85672,86.279999,493.61499
FDA_onc,FDA_onc64,FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(C(=O)N(C)c1cnc(N2CCN(CC2)C)cc1-c1ccccc1C)(C)C,3,0,8,7.4100199,39.68,578.60101
FDA_onc,FDA_onc65,O1CCN(CC1)C1CCN(CC1)c1cc2c(cc1CC)C(=O)c1c([nH]c3cc(ccc13)C#N)C2(C)C,4,1,4,4.7732539,72.360001,482.62799
FDA_onc,FDA_onc66,S(=O)(CCCC(F)(F)C(F)(F)F)CCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@@H]2C1[C@@H]1CC[C@H](O)[C@]1(CC2)C,3,2,15,8.6825705,76.739998,606.78101
FDA_onc,FDA_onc67,O1CC2=C(C=C3N(Cc4c3nc3c(cc(OC(=O)N5CCC(N6CCCCC6)CC5)cc3)c4CC)C2=O)[C@@](O)(CC)C1=O,6,1,6,4.2038698,112.51,586.68896
FDA_onc,FDA_onc68,S1[C@H]2[C@@H]3N([C@H](c4c2c(OC(=O)C)c(c2OCOc24)C)COC(=O)[C@@]2(NCCc4cc(O)c(OC)cc24)C1)[C@@H](O)[C@H]1N([C@@H]3c2c(cc(C)c(OC)c2O)C1)C,12,4,4,4.0111799,168.72,761.849
FDA_onc,FDA_onc69,O1C[C@@]1(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN1CCOCC1)CCc1ccccc1)CC(C)C)Cc1ccccc1)CC(C)C)C,8,4,24,2.5834401,158.47,719.92401
FDA_onc,FDA_onc70,O1[C@H]2[C@@H](CC(=O)CC3O[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,12,2,4,3.438,146.39,729.90796
FDA_onc,FDA_onc71,O1[C@@H]2C[C@H](O)[C@@]3([C@H]([C@H](OC(=O)c4ccccc4)[C@]4(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(OC(C)(C)C)=O)c5ccccc5)C(=C([C@@H](O)C3=O)C4(C)C)C)[C@]2(OC(=O)C)C1)C,10,5,14,3.3550999,224.45,807.88995
FDA_onc,FDA_onc72,O1[C@H]2C[C@@H](OC)[C@]3([C@@H]([C@@H](OC(=O)c4ccccc4)[C@@]4(O)C[C@@H](OC(=O)[C@@H](O)[C@H](NC(OC(C)(C)C)=O)c5ccccc5)C(=C([C@H](OC)C3=O)C4(C)C)C)[C@@]2(OC(=O)C)C1)C,10,3,16,4.6633,202.45,835.94397
FDA_onc,FDA_onc73,O(C)c1cc2N([C@@H]3[C@@]4([C@H]5N(CC=C[C@@]5(CC)[C@@H](OC(=O)C)[C@]3(O)C(OC)=O)CC4)c2cc1[C@@]1(c2[nH]c3c(c2CCN2C[C@@](O)(C[C@H](C1)C2)CC)cccc3)C(OC)=O)C=O,9,3,11,3.5174699,171.17,824.97198
FDA_onc,FDA_onc74,O1[C@@H]2C[C@H](O)[C@@]3([C@H]([C@H](OC(=O)c4ccccc4)[C@]4(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c5ccccc5)c5ccccc5)C(=C([C@@H](OC(=O)C)C3=O)C4(C)C)C)[C@]2(OC(=O)C)C1)C,10,4,15,3.8311999,221.28999,853.91797
FDA_onc,FDA_onc75,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,12,3,6,6.1806002,195.42999,914.18695
FDA_onc,FDA_onc76,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](OCCO)CC1)C,13,3,9,6.1971998,204.66,958.23999
GRAS,GRAS1,OC=O,2,2,0,-0.2992,37.299999,46.024998
GRAS,GRAS2,SC,0,0,0,0.546,38.799999,48.109001
GRAS,GRAS3,SCS,0,0,0,0.8035,77.599998,80.175003
GRAS,GRAS4,NCC,1,1,0,-0.035,26.02,45.084999
GRAS,GRAS5,O(N=O)CC,2,0,2,0.70429999,38.66,75.067001
GRAS,GRAS6,O=C(N)C,1,1,0,-0.50840002,43.09,59.068001
GRAS,GRAS7,S(C)C,0,0,0,0.97920001,0,62.136002
GRAS,GRAS8,S(CS)C,0,0,1,1.2367001,38.799999,94.202003
GRAS,GRAS9,S(O)(=O)(=O)CCN,4,4,2,-1.7328,80.389999,125.148
GRAS,GRAS10,S(SC)C,0,0,1,1.6274,0,94.202003
GRAS,GRAS11,S(SSC)C,0,0,2,2.2756,0,126.26801
GRAS,GRAS12,S=C=NC,2,0,0,0.71899998,44.450001,73.119003
GRAS,GRAS13,SC(=O)C,1,0,0,0.46270001,55.869999,76.119003
GRAS,GRAS14,SC(S)C,0,0,0,1.192,77.599998,94.202003
GRAS,GRAS15,SCC,0,0,0,0.93610001,38.799999,62.136002
GRAS,GRAS16,SCCO,1,1,1,-0.091499999,59.029999,78.135002
GRAS,GRAS17,SCCS,0,0,1,0.84600002,77.599998,94.202003
GRAS,GRAS18,N(C)(C)C,1,0,0,0.1778,3.24,59.112
GRAS,GRAS19,NC(C)C,1,1,0,0.35350001,26.02,59.112
GRAS,GRAS20,NCCC,1,1,1,0.35510001,26.02,59.112
GRAS,GRAS21,O(C(=O)C)C,1,0,1,0.1793,26.299999,74.078995
GRAS,GRAS22,O(CC)C=O,1,0,2,0.1793,26.299999,74.078995
GRAS,GRAS23,O=C(C)C,1,0,0,0.59530002,17.07,58.079998
GRAS,GRAS24,O=C(C=O)C,2,0,1,-0.22570001,34.139999,72.062996
GRAS,GRAS25,O=CCC,1,0,1,0.59530002,17.07,58.079998
GRAS,GRAS26,OC(=O)C(=O)CO,4,3,2,-1.3676,74.599998,104.061
GRAS,GRAS27,OC(=O)C(N)C,3,3,1,-0.58179998,63.32,89.094002
GRAS,GRAS28,OC(=O)CC,2,2,1,0.48100001,37.299999,74.078995
GRAS,GRAS29,OC(=O)CCN,3,3,2,-0.58020002,63.32,89.094002
GRAS,GRAS30,OC(C(O)=O)C,3,3,1,-0.54820001,57.529999,90.077995
GRAS,GRAS31,OC(C)C,1,1,0,0.38710001,20.23,60.095997
GRAS,GRAS32,OC(CN)C,2,2,1,-0.67409998,46.25,75.111
GRAS,GRAS33,OC(CO)C,2,2,1,-0.64050001,40.459999,76.095001
GRAS,GRAS34,OC(CO)CO,3,3,2,-1.6681,60.689999,92.093994
GRAS,GRAS35,OCC(=O)C,2,1,1,-0.4323,37.299999,74.078995
GRAS,GRAS36,OCC(=O)CO,3,2,2,-1.4599,57.529999,90.077995
GRAS,GRAS37,OCCC,1,1,1,0.38870001,20.23,60.095997
GRAS,GRAS38,OCCCO,2,2,2,-0.63889998,40.459999,76.095001
GRAS,GRAS39,S(C(=O)C)C,1,0,1,0.89590001,17.07,90.146004
GRAS,GRAS40,S(CC)C,0,0,1,1.3693,0,76.163002
GRAS,GRAS41,S(CC=O)C,1,0,2,0.54830003,17.07,90.146004
GRAS,GRAS42,S(CCO)C,1,1,2,0.34169999,20.23,92.162003
GRAS,GRAS43,S(CSC)C,0,0,2,1.6698999,0,108.229
GRAS,GRAS44,S(CSSC)C,0,0,3,2.3181,0,140.295
GRAS,GRAS45,S(SC)CC,0,0,2,2.0174999,0,108.229
GRAS,GRAS46,S(SSC)CC,0,0,3,2.6657,0,140.295
GRAS,GRAS47,S=C=NCC,2,0,1,1.1091,44.450001,87.146004
GRAS,GRAS48,SC(C(O)=O)C,2,2,1,0.38929999,76.099998,106.145
GRAS,GRAS49,SC(C)C,0,0,0,1.3246,38.799999,76.163002
GRAS,GRAS50,SC(CS)C,0,0,1,1.2345001,77.599998,108.229
GRAS,GRAS51,SC(S)CC,0,0,1,1.5821,77.599998,108.229
GRAS,GRAS52,SCC(=O)C,1,0,1,0.50520003,55.869999,90.146004
GRAS,GRAS53,SCC(N)C(O)=O,3,3,2,-0.67189997,102.12,121.16
GRAS,GRAS54,SCC=C,0,0,1,1.1022,38.799999,74.147003
GRAS,GRAS55,SCCC,0,0,1,1.3262,38.799999,76.163002
GRAS,GRAS56,SCCC(O)=O,2,2,2,0.39089999,76.099998,106.145
GRAS,GRAS57,SCCCS,0,0,2,1.2361,77.599998,108.229
GRAS,GRAS58,[O-][N+](C)(C)C,1,0,0,0.1904,17.07,75.111
GRAS,GRAS59,s1ccnc1,1,0,0,1.1431,12.89,85.129997
GRAS,GRAS60,N1CCCC1,1,1,0,0.3698,12.03,71.123001
GRAS,GRAS61,N=1CCCC=1,1,0,0,0.85100001,12.36,69.107002
GRAS,GRAS62,NC(CC)C,1,1,1,0.74360001,26.02,73.139
GRAS,GRAS63,NCC(C)C,1,1,1,0.60110003,26.02,73.139
GRAS,GRAS64,NCCCC,1,1,2,0.74519998,26.02,73.139
GRAS,GRAS65,O(C(=O)C)CC,1,0,2,0.56940001,26.299999,88.105995
GRAS,GRAS66,O(C(=O)CC)C,1,0,2,0.56940001,26.299999,88.105995
GRAS,GRAS67,O(C(C)C)C=O,1,0,2,0.56779999,26.299999,88.105995
GRAS,GRAS68,O(C(OC)C)C,2,0,2,0.62519997,18.459999,90.122002
GRAS,GRAS69,O(CCC)C=O,1,0,3,0.56940001,26.299999,88.105995
GRAS,GRAS70,O1CC=CC1=O,1,0,0,0.099399999,26.299999,84.073997
GRAS,GRAS71,O1CCCC1=O,1,0,0,0.32339999,26.299999,86.089996
GRAS,GRAS72,O=C(C(=O)C)C,2,0,1,0.1644,34.139999,86.089996
GRAS,GRAS73,O=C(CC)C,1,0,1,0.98540002,17.07,72.106995
GRAS,GRAS74,O=C(N)CCC,1,1,2,0.27180001,43.09,87.122002
GRAS,GRAS75,O=CC(C)C,1,0,1,0.84130001,17.07,72.106995
GRAS,GRAS76,O=CCCC,1,0,2,0.98540002,17.07,72.106995
GRAS,GRAS77,OC(=O)C(=O)CC,3,2,2,0.050099999,54.369999,102.089
GRAS,GRAS78,OC(=O)C(C)C,2,2,1,0.727,37.299999,88.105995
GRAS,GRAS79,OC(=O)C(N)CC(O)=O,5,5,3,-1.127,100.62,133.103
GRAS,GRAS80,OC(=O)CCC,2,2,2,0.87110001,37.299999,88.105995
GRAS,GRAS81,OC(=O)\C=C\C,2,2,1,0.64709997,37.299999,86.089996
GRAS,GRAS82,OC(C(=O)C)C,2,1,1,-0.0438,37.299999,88.105995
GRAS,GRAS83,OC(C(N)C(O)=O)C,4,4,2,-1.2209001,83.550003,119.12
GRAS,GRAS84,OC(C(O)C(O)=O)C(O)=O,6,6,3,-2.1226001,115.06,150.086
GRAS,GRAS85,OC(CC(O)=O)C(O)=O,5,5,3,-1.0934,94.830002,134.08699
GRAS,GRAS86,OCC(=O)CC,2,1,2,-0.042199999,37.299999,88.105995
GRAS,GRAS87,OCC(C)C,1,1,1,0.6347,20.23,74.123001
GRAS,GRAS88,OCCCC,1,1,2,0.77880001,20.23,74.123001
GRAS,GRAS89,S(C(=O)C)CC,1,0,2,1.286,17.07,104.173
GRAS,GRAS90,S(C(=O)CC)C,1,0,2,1.286,17.07,104.173
GRAS,GRAS91,S(CC(=O)C)C,1,0,2,0.93839997,17.07,104.173
GRAS,GRAS92,S(CC(OC)=O)C,1,0,3,0.52240002,26.299999,120.172
GRAS,GRAS93,S(CC)CC,0,0,2,1.7594,0,90.190002
GRAS,GRAS94,S(CCC=O)C,1,0,3,0.93839997,17.07,104.173
GRAS,GRAS95,S(CCCN)C,1,1,3,0.69819999,26.02,105.205
GRAS,GRAS96,S(CCCO)C,1,1,3,0.73180002,20.23,106.189
GRAS,GRAS97,S(CCO)CC,1,1,3,0.73180002,20.23,106.189
GRAS,GRAS98,S(CCSC)C,0,0,3,1.7124,0,122.256
GRAS,GRAS99,S(CSC)CSC,0,0,4,2.3606,0,154.32201
GRAS,GRAS100,S(SC)CC(=O)C,1,0,3,1.5865999,17.07,136.239
GRAS,GRAS101,S(SC)CC=C,0,0,3,2.1835999,0,120.24001
GRAS,GRAS102,S(SC)CCC,0,0,3,2.4075999,0,122.256
GRAS,GRAS103,S(SCC)CC,0,0,3,2.4075999,0,122.256
GRAS,GRAS104,S(SSC)CC=C,0,0,4,2.8318,0,152.306
GRAS,GRAS105,S(SSC)CCC,0,0,4,3.0558,0,154.32201
GRAS,GRAS106,S(SSCC)CC,0,0,4,3.0558,0,154.32201
GRAS,GRAS107,S(S\C=C/C)C,0,0,2,2.5311999,0,120.24001
GRAS,GRAS108,S(\C=C/C)C,0,0,1,1.883,0,88.174004
GRAS,GRAS109,S1C(SSC1C)C,0,0,0,2.8066001,0,152.306
GRAS,GRAS110,S1CC(=NC1)C,1,0,0,1.1516,12.36,101.173
GRAS,GRAS111,S1CC(=O)CC1,1,0,0,0.69239998,17.07,102.157
GRAS,GRAS112,S1CC(SCC1O)O,2,2,0,0.1032,40.459999,152.23801
GRAS,GRAS113,S1CCCC1=O,1,0,0,1.04,17.07,102.157
GRAS,GRAS114,S1CCSC1C,0,0,0,1.8124,0,120.24001
GRAS,GRAS115,S1CCSCC1,0,0,0,1.4664,0,120.24001
GRAS,GRAS116,S1CCSSC1C,0,0,0,2.4605999,0,152.306
GRAS,GRAS117,S=C=NC(C)C,2,0,1,1.4976,44.450001,101.173
GRAS,GRAS118,SC(C(=O)C)C,1,0,1,0.8937,55.869999,104.173
GRAS,GRAS119,SC(C(O)C)C,1,1,1,0.68550003,59.029999,106.189
GRAS,GRAS120,SC(C(S)C)C,0,0,1,1.623,77.599998,122.256
GRAS,GRAS121,SC(CC)CS,0,0,2,1.6246001,77.599998,122.256
GRAS,GRAS122,SC(CCS)C,0,0,2,1.6246001,77.599998,122.256
GRAS,GRAS123,SCC(C)C,0,0,1,1.5721999,38.799999,90.190002
GRAS,GRAS124,SCCC(=O)C,1,0,2,0.89529997,55.869999,104.173
GRAS,GRAS125,SCCCC,0,0,2,1.7163,38.799999,90.190002
GRAS,GRAS126,[nH]1cccc1,0,1,0,1.0147001,15.79,67.090996
GRAS,GRAS127,n1ccncc1,2,0,0,0.47659999,25.780001,80.089996
GRAS,GRAS128,s1cc(nc1)C,1,0,0,1.45152,12.89,99.156998
GRAS,GRAS129,s1cccc1S,0,0,0,2.0367999,38.799999,116.208
GRAS,GRAS130,N1CCCCC1,1,1,0,0.75989997,12.03,85.150002
GRAS,GRAS131,NCC(CC)C,1,1,2,0.99119997,26.02,87.166
GRAS,GRAS132,NCCC(C)C,1,1,2,0.99119997,26.02,87.166
GRAS,GRAS133,NCCCCC,1,1,3,1.1353,26.02,87.166
GRAS,GRAS134,O(C(=O)C(=O)C)CC,2,0,3,0.13850001,43.369999,116.116
GRAS,GRAS135,O(C(=O)C(C)=C)C,1,0,2,0.73549998,26.299999,100.117
GRAS,GRAS136,O(C(=O)C(C)C)C,1,0,2,0.8154,26.299999,102.133
GRAS,GRAS137,O(C(=O)C(O)C)CC,2,1,3,-0.069700003,46.529999,118.132
GRAS,GRAS138,O(C(=O)C)CCC,1,0,3,0.95950001,26.299999,102.133
GRAS,GRAS139,O(C(=O)CC(O)C)C,2,1,3,-0.069700003,46.529999,118.132
GRAS,GRAS140,O(C(=O)CC)CC,1,0,3,0.95950001,26.299999,102.133
GRAS,GRAS141,O(C(=O)CCC)C,1,0,3,0.95950001,26.299999,102.133
GRAS,GRAS142,O(C(C)=C)C(=O)C,1,0,2,1.0831,26.299999,100.117
GRAS,GRAS143,O(C(C)C)C(=O)C,1,0,2,0.95789999,26.299999,102.133
GRAS,GRAS144,O(C)c1nccnc1,2,0,1,0.48519999,35.009998,110.116
GRAS,GRAS145,O(CC(C)C)C=O,1,0,3,0.8154,26.299999,102.133
GRAS,GRAS146,O(CCCC)C=O,1,0,4,0.95950001,26.299999,102.133
GRAS,GRAS147,O1C(=CCC1=O)C,1,0,0,0.83710003,26.299999,98.100998
GRAS,GRAS148,O1C(C=CC1=O)C,1,0,0,0.48789999,26.299999,98.100998
GRAS,GRAS149,O1C(CCC1=O)C,1,0,0,0.7119,26.299999,100.117
GRAS,GRAS150,O1C(CNC1C)C,2,1,0,0.3407,21.26,101.14899
GRAS,GRAS151,O1C(CO)C(O)C(O)C1O,5,4,1,-2.5822999,90.150002,150.12999
GRAS,GRAS152,O1C(COC1C)C,2,0,0,0.76770002,18.459999,102.133
GRAS,GRAS153,O1CC(=O)C(O)=C1C,3,1,0,0.3752,46.529999,114.1
GRAS,GRAS154,O1CC(=O)C=C1C,2,0,0,0.48949999,26.299999,98.100998
GRAS,GRAS155,O1CCC(=O)C1C,2,0,0,0.36430001,26.299999,100.117
GRAS,GRAS156,O1CCCC1CO,2,1,1,0.1577,29.459999,102.133
GRAS,GRAS157,O=C(C(=O)C)CC,2,0,2,0.55449998,34.139999,100.117
GRAS,GRAS158,O=C(CC)C=C,1,0,2,1.1515,17.07,84.117996
GRAS,GRAS159,O=C(CCC)C,1,0,2,1.3755,17.07,86.133995
GRAS,GRAS160,O=C(\C=C\C)C,1,0,1,1.1515,17.07,84.117996
GRAS,GRAS161,O=C1CCCC1,1,0,0,1.1295,17.07,84.117996
GRAS,GRAS162,O=CC(CC)C,1,0,2,1.2314,17.07,86.133995
GRAS,GRAS163,O=CCC(C)C,1,0,2,1.2314,17.07,86.133995
GRAS,GRAS164,O=CCCC=C,1,0,3,1.1515,17.07,84.117996
GRAS,GRAS165,O=CCCCC,1,0,3,1.3755,17.07,86.133995
GRAS,GRAS166,O=C\C(=C\C)\C,1,0,1,1.1515,17.07,84.117996
GRAS,GRAS167,O=C\C=C(\C)/C,1,0,1,1.1515,17.07,84.117996
GRAS,GRAS168,O=C\C=C\C=C,1,0,2,0.92750001,17.07,82.101997
GRAS,GRAS169,O=C\C=C\CC,1,0,2,1.1515,17.07,84.117996
GRAS,GRAS170,OC(=O)C(=O)C(C)C,3,2,2,0.29609999,54.369999,116.116
GRAS,GRAS171,OC(=O)C(=O)CCC(O)=O,5,4,4,-0.49509999,91.669998,146.09799
GRAS,GRAS172,OC(=O)C(CC)C,2,2,2,1.1171,37.299999,102.133
GRAS,GRAS173,OC(=O)C(N)C(C)C,3,3,2,0.054299999,63.32,117.14799
GRAS,GRAS174,OC(=O)C(N)CCC(=O)N,4,4,4,-1.3362,106.41,146.146
GRAS,GRAS175,OC(=O)C(N)CCC(O)=O,5,5,4,-0.73689997,100.62,147.12999
GRAS,GRAS176,OC(=O)C1NCCC1,3,3,1,-0.177,49.330002,115.132
GRAS,GRAS177,OC(=O)CC(C)C,2,2,2,1.1171,37.299999,102.133
GRAS,GRAS178,OC(=O)CCC(=O)C,3,2,3,0.4402,54.369999,116.116
GRAS,GRAS179,OC(=O)CCC=C,2,2,3,1.0372,37.299999,100.117
GRAS,GRAS180,OC(=O)CCCC,2,2,3,1.2612,37.299999,102.133
GRAS,GRAS181,OC(=O)\C(=C\C)\C,2,2,1,1.0372,37.299999,100.117
GRAS,GRAS182,OC(=O)\C=C(\C)/C,2,2,1,1.0372,37.299999,100.117
GRAS,GRAS183,OC(=O)\C=C\CC,2,2,2,1.0372,37.299999,100.117
GRAS,GRAS184,OC(C(=O)C)CC,2,1,2,0.34630001,37.299999,102.133
GRAS,GRAS185,OC(C(=O)NCCO)C,3,3,4,-1.5243,69.559998,133.147
GRAS,GRAS186,OC(C(C)C)C,1,1,1,1.0232,20.23,88.150002
GRAS,GRAS187,OC(C(O)CO)C(O)C=O,5,4,4,-2.7397001,97.989998,150.12999
GRAS,GRAS188,OC(CC)C=C,1,1,2,0.94330001,20.23,86.133995
GRAS,GRAS189,OC(CCC)C,1,1,2,1.1673,20.23,88.150002
GRAS,GRAS190,OCC(CC)C,1,1,2,1.0247999,20.23,88.150002
GRAS,GRAS191,OCCC(C)C,1,1,2,1.0247999,20.23,88.150002
GRAS,GRAS192,OCCCCC,1,1,3,1.1689,20.23,88.150002
GRAS,GRAS193,OC\C(=C\C)\C,1,1,1,0.94489998,20.23,86.133995
GRAS,GRAS194,OC\C=C(\C)/C,1,1,1,0.94489998,20.23,86.133995
GRAS,GRAS195,OC\C=C/CC,1,1,2,0.94489998,20.23,86.133995
GRAS,GRAS196,P(OCCNC(=O)C(O)C)(O)(O)=O,6,5,6,-2.4775,116.09,213.12599
GRAS,GRAS197,S(C(=O)C)CCC,1,0,3,1.6761,17.07,118.2
GRAS,GRAS198,S(C(=O)CCC)C,1,0,3,1.6761,17.07,118.2
GRAS,GRAS199,S(C(=S)C(C)C)C,1,0,2,2.3327999,32.09,134.267
GRAS,GRAS200,S(C(C(=O)C)C)C,1,0,2,1.3269,17.07,118.2
GRAS,GRAS201,S(C(CC=O)C)C,1,0,3,1.3269,17.07,118.2
GRAS,GRAS202,S(C)c1nccnc1,2,0,1,1.1985,25.780001,126.183
GRAS,GRAS203,S(CC(=O)CC)C,1,0,3,1.3285,17.07,118.2
GRAS,GRAS204,S(CC(OCC)=O)C,1,0,4,0.91250002,26.299999,134.19901
GRAS,GRAS205,S(CCC(=O)C(O)=O)C,3,2,4,0.39320001,54.369999,148.18199
GRAS,GRAS206,S(CCC(=O)C)C,1,0,3,1.3285,17.07,118.2
GRAS,GRAS207,S(CCC(N)C(O)=O)C,3,3,4,0.1514,63.32,149.214
GRAS,GRAS208,S(CCC(OC)=O)C,1,0,4,0.91250002,26.299999,134.19901
GRAS,GRAS209,S(CCCC=O)C,1,0,4,1.3285,17.07,118.2
GRAS,GRAS210,S(CCCCO)C,1,1,4,1.1219,20.23,120.216
GRAS,GRAS211,S(CCCN=C=S)C,2,0,4,1.8423001,44.450001,147.26601
GRAS,GRAS212,S(CCOC(=O)C)C,1,0,4,0.91250002,26.299999,134.19901
GRAS,GRAS213,S(SC)C(C=O)(C)C,1,0,3,1.9751,17.07,150.26601
GRAS,GRAS214,S(SCC)CCC,0,0,4,2.7976999,0,136.283
GRAS,GRAS215,S(SSCC)CCC,0,0,5,3.4459,0,168.349
GRAS,GRAS216,S(\C=C/CC)C,0,0,2,2.2730999,0,102.201
GRAS,GRAS217,S1CCC(=O)C1C,1,0,0,1.0809,17.07,116.184
GRAS,GRAS218,S1CCN=C1C(=O)C,2,0,1,0.72070003,29.43,129.183
GRAS,GRAS219,S=C=NC(CC)C,2,0,2,1.8877,44.450001,115.2
GRAS,GRAS220,S=C=NCC(C)C,2,0,2,1.7452,44.450001,115.2
GRAS,GRAS221,S=C=NCCC=C,2,0,3,1.6653,44.450001,113.184
GRAS,GRAS222,S=C=NCCCC,2,0,3,1.8893,44.450001,115.2
GRAS,GRAS223,SC(C(=O)C)CC,1,0,2,1.2838,55.869999,118.2
GRAS,GRAS224,SC(C(C)C)C,0,0,1,1.9607,38.799999,104.217
GRAS,GRAS225,SC(C(CO)C)C,1,1,2,0.93309999,59.029999,120.216
GRAS,GRAS226,SC(C(OCC)=O)C,1,0,3,0.8678,65.099998,134.19901
GRAS,GRAS227,SC(CC(=O)C)C,1,0,2,1.2838,55.869999,118.2
GRAS,GRAS228,SC(CC(OC)=O)C,1,0,3,0.8678,65.099998,134.19901
GRAS,GRAS229,SC(CC)CC,0,0,2,2.1048,38.799999,104.217
GRAS,GRAS230,SC(CCC)C,0,0,2,2.1048,38.799999,104.217
GRAS,GRAS231,SC(CCO)(C)C,1,1,2,1.0772001,59.029999,120.216
GRAS,GRAS232,SC(CCO)CC,1,1,3,1.0772001,59.029999,120.216
GRAS,GRAS233,SC1CCCC1,0,0,0,1.8588001,38.799999,102.201
GRAS,GRAS234,SC1CCOC1C,1,0,0,1.0936,48.029999,118.2
GRAS,GRAS235,SC=1CCOC=1C,1,0,0,1.568,48.029999,116.184
GRAS,GRAS236,SCC(C(O)C)C,1,1,2,0.93309999,59.029999,120.216
GRAS,GRAS237,SCC(CC)C,0,0,2,1.9622999,38.799999,104.217
GRAS,GRAS238,SCCC(C)C,0,0,2,1.9622999,38.799999,104.217
GRAS,GRAS239,SCCC(OCC)=O,1,0,4,0.86940002,65.099998,134.19901
GRAS,GRAS240,SCCCCC,0,0,3,2.1064,38.799999,104.217
GRAS,GRAS241,SC\C=C(\C)/C,0,0,1,1.8824,38.799999,102.201
GRAS,GRAS242,SCc1nccnc1,2,0,1,1.1727999,64.580002,126.183
GRAS,GRAS243,SCc1occc1,0,0,1,1.9758,51.939999,114.168
GRAS,GRAS244,Sc1ccoc1C,0,0,0,1.87672,51.939999,114.168
GRAS,GRAS245,n1ccncc1C,2,0,0,0.78501999,25.780001,94.116997
GRAS,GRAS246,o1cccc1C,0,0,0,1.58802,13.14,82.101997
GRAS,GRAS247,o1cccc1C=O,1,0,1,1.0921,30.209999,96.084999
GRAS,GRAS248,o1cccc1CO,1,1,1,1.0383,33.369999,98.100998
GRAS,GRAS249,s1c(cnc1C)C,1,0,0,1.75994,12.89,113.184
GRAS,GRAS250,s1c(ncc1OC)C,1,0,1,1.46012,22.120001,129.183
GRAS,GRAS251,s1cccc1CO,1,1,1,1.5068001,20.23,114.168
GRAS,GRAS252,s1ccnc1C(=O)C,2,0,1,1.3457,29.959999,127.167
GRAS,GRAS253,s1ccnc1OCC,1,0,2,1.5418,22.120001,129.183
GRAS,GRAS254,s1cnc(C)c1C,1,0,0,1.75994,12.89,113.184
GRAS,GRAS255,C(=C/C)/C(C)C,0,0,1,2.2184999,0,84.161995
GRAS,GRAS256,N(CC)(CC)CC,1,0,3,1.3480999,3.24,101.193
GRAS,GRAS257,N1CCCCC1C,1,1,0,1.1483999,12.03,99.176994
GRAS,GRAS258,NCCCCCC,1,1,4,1.5254,26.02,101.193
GRAS,GRAS259,O(C(=O)C(=O)C)CCC,2,0,4,0.52859998,43.369999,130.14299
GRAS,GRAS260,O(C(=O)C(C)C)CC,1,0,3,1.2055,26.299999,116.16
GRAS,GRAS261,O(C(=O)C(CC)C)C,1,0,3,1.2055,26.299999,116.16
GRAS,GRAS262,O(C(=O)C)CC(C)C,1,0,3,1.2055,26.299999,116.16
GRAS,GRAS263,O(C(=O)C)CCCC,1,0,4,1.3496,26.299999,116.16
GRAS,GRAS264,O(C(=O)CC(=O)C)CC,2,0,4,0.52859998,43.369999,130.14299
GRAS,GRAS265,O(C(=O)CC(C)C)C,1,0,3,1.2055,26.299999,116.16
GRAS,GRAS266,O(C(=O)CC(O)C)CC,2,1,4,0.3204,46.529999,132.159
GRAS,GRAS267,O(C(=O)CC)CC=C,1,0,4,1.1256,26.299999,114.144
GRAS,GRAS268,O(C(=O)CC)CCC,1,0,4,1.3496,26.299999,116.16
GRAS,GRAS269,O(C(=O)CCC(=O)C)C,2,0,4,0.52859998,43.369999,130.14299
GRAS,GRAS270,O(C(=O)CCC(OC)=O)C,2,0,5,0.1126,52.599998,146.142
GRAS,GRAS271,O(C(=O)CCC)CC,1,0,4,1.3496,26.299999,116.16
GRAS,GRAS272,O(C(=O)CCC=C)C,1,0,4,1.1256,26.299999,114.144
GRAS,GRAS273,O(C(=O)CCCC)C,1,0,4,1.3496,26.299999,116.16
GRAS,GRAS274,O(C(C(=O)C)C)C(=O)C,2,0,3,0.52700001,43.369999,130.14299
GRAS,GRAS275,O(C(C)C)C(=O)CC,1,0,3,1.348,26.299999,116.16
GRAS,GRAS276,O(C(CC)C)CC,1,0,3,1.8214,9.2299995,102.17699
GRAS,GRAS277,O(C(OC)CC(=O)C)C,3,0,4,0.5844,35.529999,132.159
GRAS,GRAS278,O(C(OCC)C)C(=O)C,2,0,4,0.93199998,35.529999,132.159
GRAS,GRAS279,O(C(OCC)C)CC,2,0,4,1.4054,18.459999,118.17599
GRAS,GRAS280,O(C)c1ncccc1,1,0,1,1.0901999,22.120001,109.128
GRAS,GRAS281,O(C)c1nccnc1C,2,0,1,0.79361999,35.009998,124.143
GRAS,GRAS282,O(CC)C(=O)\C=C\C,1,0,3,1.1256,26.299999,114.144
GRAS,GRAS283,O(CCC(C)C)C=O,1,0,4,1.2055,26.299999,116.16
GRAS,GRAS284,O(CCCCC)C=O,1,0,5,1.3496,26.299999,116.16
GRAS,GRAS285,O(C\C=C(\C)/C)C=O,1,0,3,1.1256,26.299999,114.144
GRAS,GRAS286,O1C(C(O)CO)C(O)=C(O)C1=O,5,4,2,-1.4074,107.22,176.12399
GRAS,GRAS287,O1C(C)C(=NC1C)C,2,0,0,1.212,21.59,113.16
GRAS,GRAS288,O1C(C)C(=O)C(O)=C1C,3,1,0,0.76370001,46.529999,128.127
GRAS,GRAS289,O1C(C)C(=O)C=C1C,2,0,0,0.87800002,26.299999,112.128
GRAS,GRAS290,O1C(C)C(C)=C(O)C1=O,2,1,0,0.76370001,46.529999,128.127
GRAS,GRAS291,O1C(CCC1=O)CC,1,0,1,1.102,26.299999,114.144
GRAS,GRAS292,O1C(CCCC1=O)C,1,0,0,1.102,26.299999,114.144
GRAS,GRAS293,O1C(OCC1C)(C)C,2,0,0,1.1578,18.459999,116.16
GRAS,GRAS294,O1C=CC(=O)C(O)=C1C,2,1,0,0.88889998,46.529999,126.111
GRAS,GRAS295,O1CC(CC)C(=O)C1=O,2,0,1,0.13850001,43.369999,128.127
GRAS,GRAS296,O=C(C(=O)C)CCC,2,0,3,0.94459999,34.139999,114.144
GRAS,GRAS297,O=C(C(=O)CC)CC,2,0,3,0.94459999,34.139999,114.144
GRAS,GRAS298,O=C(C(C)C)C(=O)C,2,0,2,0.80049998,34.139999,114.144
GRAS,GRAS299,O=C(C)C1=NCCC1,2,0,1,0.81019998,29.43,111.144
GRAS,GRAS300,O=C(C)c1[nH]ccc1,1,1,1,1.2173001,32.860001,109.128
GRAS,GRAS301,O=C(C)c1nccnc1,3,0,1,0.67919999,42.849998,122.127
GRAS,GRAS302,O=C(CCC)CC,1,0,3,1.7656,17.07,100.161
GRAS,GRAS303,O=C(\C=C(\C)/C)C,1,0,1,1.5416,17.07,98.144997
GRAS,GRAS304,O=C(\C=C\C)CC,1,0,2,1.5416,17.07,98.144997
GRAS,GRAS305,O=C1C=C(CC1)C,1,0,0,1.2956001,17.07,96.128998
GRAS,GRAS306,O=C1CCCC=C1,1,0,0,1.2956001,17.07,96.128998
GRAS,GRAS307,O=C1CCCCC1,1,0,0,1.5196,17.07,98.144997
GRAS,GRAS308,O=C1NCCCCC1,1,1,0,0.67659998,29.1,113.16
GRAS,GRAS309,O=CC(CC)CC,1,0,3,1.6215,17.07,100.161
GRAS,GRAS310,O=CC(CCC)C,1,0,3,1.6215,17.07,100.161
GRAS,GRAS311,O=CCCCCC,1,0,4,1.7656,17.07,100.161
GRAS,GRAS312,O=CCC\C=C\C,1,0,3,1.5416,17.07,98.144997
GRAS,GRAS313,O=CC\C=C\CC,1,0,3,1.5416,17.07,98.144997
GRAS,GRAS314,O=C\C(=C\CC)\C,1,0,2,1.5416,17.07,98.144997
GRAS,GRAS315,O=C\C=C\C(C)C,1,0,2,1.3975,17.07,98.144997
GRAS,GRAS316,O=C\C=C\CCC,1,0,3,1.5416,17.07,98.144997
GRAS,GRAS317,O=Cc1n(ccc1)C,1,0,1,1.1968,22,109.128
GRAS,GRAS318,OC(=O)C(=O)C(CC)C,3,2,3,0.68620002,54.369999,130.14299
GRAS,GRAS319,OC(=O)C(=O)CC(C)C,3,2,3,0.68620002,54.369999,130.14299
GRAS,GRAS320,OC(=O)C(CC)CC,2,2,3,1.5072,37.299999,116.16
GRAS,GRAS321,OC(=O)C(CCC)C,2,2,3,1.5072,37.299999,116.16
GRAS,GRAS322,OC(=O)C(N)C(CC)C,3,3,3,0.44440001,63.32,131.175
GRAS,GRAS323,OC(=O)C(N)CC(C)C,3,3,3,0.44440001,63.32,131.175
GRAS,GRAS324,OC(=O)C(N)CCCCN,4,4,5,-0.4727,89.339996,146.19
GRAS,GRAS325,OC(=O)C(N)CCCNC(N)=N,4,6,6,-1.33843,125.22,174.20399
GRAS,GRAS326,OC(=O)C(N)Cc1nc[nH]c1,5,5,3,-0.63593,92,155.157
GRAS,GRAS327,OC(=O)C(\C=C\C)C,2,2,2,1.2832,37.299999,114.144
GRAS,GRAS328,OC(=O)CC(C=C)C,2,2,3,1.2832,37.299999,114.144
GRAS,GRAS329,OC(=O)CC(CC)C,2,2,3,1.5072,37.299999,116.16
GRAS,GRAS330,OC(=O)CCC(C)C,2,2,3,1.5072,37.299999,116.16
GRAS,GRAS331,OC(=O)CCCCC,2,2,4,1.6513,37.299999,116.16
GRAS,GRAS332,OC(=O)CCCCC(O)=O,4,4,5,0.71600002,74.599998,146.142
GRAS,GRAS333,OC(=O)C\C(=C/C(O)=O)\C(O)=O,6,6,4,-0.44330001,111.9,174.108
GRAS,GRAS334,OC(=O)C\C=C/CC,2,2,3,1.4273,37.299999,114.144
GRAS,GRAS335,OC(=O)C\C=C\CC,2,2,3,1.4273,37.299999,114.144
GRAS,GRAS336,OC(=O)\C(=C\CC)\C,2,2,2,1.4273,37.299999,114.144
GRAS,GRAS337,OC(=O)\C=C\C(C)C,2,2,2,1.2832,37.299999,114.144
GRAS,GRAS338,OC(=O)\C=C\C=C\C,2,2,2,1.2033,37.299999,112.128
GRAS,GRAS339,OC(=O)\C=C\CCC,2,2,3,1.4273,37.299999,114.144
GRAS,GRAS340,OC(C(O)C(O)C)C(O)C=O,5,4,4,-2.3512001,97.989998,164.157
GRAS,GRAS341,OC(C(O)C(O)CO)C(O)CO,6,6,5,-3.5854001,121.38,182.172
GRAS,GRAS342,OC(CCC)C=C,1,1,3,1.3334,20.23,100.161
GRAS,GRAS343,OC(CCC)CC,1,1,3,1.5574,20.23,102.17699
GRAS,GRAS344,OC1=CCCCC1=O,2,1,0,1.1813,37.299999,112.128
GRAS,GRAS345,OC=1C(=O)CCC=1C,2,1,0,1.1813,37.299999,112.128
GRAS,GRAS346,OCC(=O)CC(C)C,2,1,3,0.59390002,37.299999,116.16
GRAS,GRAS347,OCCC(CC)C,1,1,3,1.4148999,20.23,102.17699
GRAS,GRAS348,OCCCCC=C,1,1,4,1.335,20.23,100.161
GRAS,GRAS349,OCCCCCC,1,1,4,1.559,20.23,102.17699
GRAS,GRAS350,OCCC\C=C\C,1,1,3,1.335,20.23,100.161
GRAS,GRAS351,OCC\C=C\CC,1,1,3,1.335,20.23,100.161
GRAS,GRAS352,OC\C=C/CCC,1,1,3,1.335,20.23,100.161
GRAS,GRAS353,OC\C=C\C=C\C,1,1,2,1.1109999,20.23,98.144997
GRAS,GRAS354,OC\C=C\CCC,1,1,3,1.335,20.23,100.161
GRAS,GRAS355,Oc1cc(O)ccc1,2,2,0,1.0978,40.459999,110.112
GRAS,GRAS356,S(C(=O)C(CC)C)C,1,0,3,1.9220999,17.07,132.22701
GRAS,GRAS357,S(C(=O)C(OC(=O)C)C)C,2,0,4,0.8276,43.369999,162.209
GRAS,GRAS358,S(C(=O)CC(C)C)C,1,0,3,1.9220999,17.07,132.22701
GRAS,GRAS359,S(C(=O)CC)CC=C,1,0,4,1.8422,17.07,130.211
GRAS,GRAS360,S(C(=O)CNC(=O)C)CC,2,1,5,0.40220001,46.169998,161.22501
GRAS,GRAS361,S(C(=O)c1occc1)C,1,0,2,1.7828,30.209999,142.17799
GRAS,GRAS362,S(C(CC(=O)C)C)C,1,0,3,1.717,17.07,132.22701
GRAS,GRAS363,S(C(CC(OC)=O)C)C,1,0,4,1.301,26.299999,148.226
GRAS,GRAS364,S(C(CCO)C)CC,1,1,4,1.5104001,20.23,134.243
GRAS,GRAS365,S(C(S)CC)C(S)CC,0,0,4,3.0513999,77.599998,182.37601
GRAS,GRAS366,S(C)c1ccoc1C,0,0,1,2.3099201,13.14,128.19499
GRAS,GRAS367,S(C)c1nc(cnc1)C,2,0,1,1.50692,25.780001,140.21001
GRAS,GRAS368,S(C)c1ncc(nc1)C,2,0,1,1.50692,25.780001,140.21001
GRAS,GRAS369,S(C)c1nccnc1C,2,0,1,1.50692,25.780001,140.21001
GRAS,GRAS370,S(C)c1oc(cc1)C,0,0,1,2.3099201,13.14,128.19499
GRAS,GRAS371,S(C/C(=C\C)/C=O)C,1,0,3,1.4946001,17.07,130.211
GRAS,GRAS372,S(CC(N)C(O)=O)CC=C,3,3,5,0.3175,63.32,161.22501
GRAS,GRAS373,S(CC=C)CC=C,0,0,4,2.0915999,0,114.212
GRAS,GRAS374,S(CCC(OCC)=O)C,1,0,5,1.3026,26.299999,148.226
GRAS,GRAS375,S(CCCC(OC)=O)C,1,0,5,1.3026,26.299999,148.226
GRAS,GRAS376,S(CCCCN=C=S)C,2,0,5,2.2323999,44.450001,161.293
GRAS,GRAS377,S(CCCOC(=O)C)C,1,0,5,1.3026,26.299999,148.226
GRAS,GRAS378,S(CCCOC(=O)CS)C,1,0,6,1.2125,65.099998,180.29201
GRAS,GRAS379,S(COC(=O)CCC)C,1,0,5,1.6502,26.299999,148.226
GRAS,GRAS380,S(C\C(=C\C)\C)C,0,0,2,2.3155999,0,116.228
GRAS,GRAS381,S(Cc1occc1)C,0,0,2,2.4089999,13.14,128.19499
GRAS,GRAS382,S(Cc1occc1)C=O,1,0,3,1.9694,30.209999,142.17799
GRAS,GRAS383,S(SC(C)C)C(C)C,0,0,3,3.1846001,0,150.31
GRAS,GRAS384,S(SC)C(C(OCC)=O)C,1,0,5,1.9492,26.299999,180.29201
GRAS,GRAS385,S(SC)CCC(C)C,0,0,4,3.0437,0,150.31
GRAS,GRAS386,S(SC)CCCCC,0,0,5,3.1877999,0,150.31
GRAS,GRAS387,S(SC)Cc1occc1,0,0,3,3.0572,13.14,160.261
GRAS,GRAS388,S(SC)c1ccoc1C,0,0,2,2.9581201,13.14,160.261
GRAS,GRAS389,S(SCC)CCCC,0,0,5,3.1877999,0,150.31
GRAS,GRAS390,S(SCC=C)CC=C,0,0,5,2.7398,0,146.278
GRAS,GRAS391,S(SCC=C)CCC,0,0,5,2.9638,0,148.29401
GRAS,GRAS392,S(SCCC)(=O)(=O)CCC,2,0,5,1.8694,34.139999,182.308
GRAS,GRAS393,S(SCCC)CCC,0,0,5,3.1877999,0,150.31
GRAS,GRAS394,S(SSC(C)C)C(C)C,0,0,4,3.8327999,0,182.37601
GRAS,GRAS395,S(SSCC=C)CC=C,0,0,6,3.388,0,178.34401
GRAS,GRAS396,S(SSCCC)CCC,0,0,6,3.836,0,182.37601
GRAS,GRAS397,S(SSSSSSCC=C)CC=C,0,0,10,5.9808002,0,306.608
GRAS,GRAS398,S(S\C=C\C(C)C)C,0,0,3,3.1673,0,148.29401
GRAS,GRAS399,S(\C=C/C(OCC)=O)C,1,0,4,1.4262,26.299999,146.21001
GRAS,GRAS400,S(\C=C/C)\C=C/C,0,0,2,2.7867999,0,114.212
GRAS,GRAS401,S(\C=C/C)\C=C\C,0,0,2,2.7867999,0,114.212
GRAS,GRAS402,S(\C=C\C(OCC)=O)C,1,0,4,1.4262,26.299999,146.21001
GRAS,GRAS403,S(\C=C\C)\C=C\C,0,0,2,2.7867999,0,114.212
GRAS,GRAS404,S1C(NC(SC1C)C)C,1,1,0,2.0940001,12.03,163.30901
GRAS,GRAS405,S1C(SSC1CC)CC,0,0,2,3.5868001,0,180.36
GRAS,GRAS406,S1C=C(NCC1)C(=O)C,1,1,1,0.75319999,29.1,143.21001
GRAS,GRAS407,S1CC(=NC1CC)C,1,0,1,1.9302,12.36,129.22701
GRAS,GRAS408,S1CC(SCC1(O)C)(O)C,2,2,0,0.88340002,40.459999,180.29201
GRAS,GRAS409,S1CCN=C1C(=O)CC,2,0,2,1.1108,29.43,143.21001
GRAS,GRAS410,S1SC(SSC1CC)CC,0,0,2,4.2350001,0,212.42601
GRAS,GRAS411,S=C=NCCC(C)C,2,0,3,2.1352999,44.450001,129.22701
GRAS,GRAS412,S=C=NCCCC=C,2,0,4,2.0553999,44.450001,127.211
GRAS,GRAS413,S=C=NCCCCC,2,0,4,2.2794001,44.450001,129.22701
GRAS,GRAS414,SC(C(C=O)C)CC,1,0,3,1.5298001,55.869999,132.22701
GRAS,GRAS415,SC(C(CO)C)CC,1,1,3,1.3232,59.029999,134.243
GRAS,GRAS416,SC(C(OCC)=O)(C)C,1,0,3,1.2579,65.099998,148.226
GRAS,GRAS417,SC(C(OCCC)=O)C,1,0,4,1.2579,65.099998,148.226
GRAS,GRAS418,SC(CC(=O)C)(C)C,1,0,2,1.6739,55.869999,132.22701
GRAS,GRAS419,SC(CC(O)C)(C)C,1,1,2,1.4657,59.029999,134.243
GRAS,GRAS420,SC(CC(OCC)=O)C,1,0,4,1.2579,65.099998,148.226
GRAS,GRAS421,SC(CCC)(CO)C,1,1,3,1.4673001,59.029999,134.243
GRAS,GRAS422,SC(CCC)CC=O,1,0,4,1.6739,55.869999,132.22701
GRAS,GRAS423,SC(CCC)CCO,1,1,4,1.4673001,59.029999,134.243
GRAS,GRAS424,SC(CCOC(=O)C)C,1,0,4,1.2579,65.099998,148.226
GRAS,GRAS425,SC(CCOC)(C)C,1,0,3,1.7313,48.029999,134.243
GRAS,GRAS426,SC(CCOC=O)(C)C,1,0,4,1.2579,65.099998,148.226
GRAS,GRAS427,SC1CC(OC1C)C,1,0,0,1.4821,48.029999,132.22701
GRAS,GRAS428,SCCCCCC,0,0,4,2.4965,38.799999,118.244
GRAS,GRAS429,SCCCCCCS,0,0,5,2.4064,77.599998,150.31
GRAS,GRAS430,SCCc1nccnc1,2,0,2,0.94887,64.580002,140.21001
GRAS,GRAS431,SCc1ncccc1,1,0,1,1.7778,51.689999,125.195
GRAS,GRAS432,SCc1oc(cc1)C,0,0,1,2.28422,51.939999,128.19499
GRAS,GRAS433,Sc1cc(oc1C)C,0,0,0,2.1851399,51.939999,128.19499
GRAS,GRAS434,Sc1ccccc1,0,0,0,1.9753,38.799999,110.18
GRAS,GRAS435,n1c(cncc1C)C,2,0,0,1.0934401,25.780001,108.144
GRAS,GRAS436,n1cc(ncc1C)C,2,0,0,1.0934401,25.780001,108.144
GRAS,GRAS437,n1ccnc(C)c1C,2,0,0,1.0934401,25.780001,108.144
GRAS,GRAS438,n1ccncc1CC,2,0,1,1.03897,25.780001,108.144
GRAS,GRAS439,o1c(C)c(nc1C)C,1,0,0,1.59986,26.030001,111.144
GRAS,GRAS440,o1c(ccc1C)C,0,0,0,1.89644,13.14,96.128998
GRAS,GRAS441,o1c(ccc1C)C=O,1,0,1,1.40052,30.209999,110.112
GRAS,GRAS442,o1c(ccc1C)CO,1,1,1,1.34672,33.369999,112.128
GRAS,GRAS443,o1cccc1C(=O)C,1,0,1,1.4822,30.209999,110.112
GRAS,GRAS444,o1cccc1C(OC)=O,1,0,2,1.0662,39.439999,126.111
GRAS,GRAS445,o1cccc1CC,0,0,1,1.84197,13.14,96.128998
GRAS,GRAS446,o1cccc1COC,1,0,2,1.6924,22.370001,112.128
GRAS,GRAS447,o1cccc1COC=O,1,0,3,1.219,39.439999,126.111
GRAS,GRAS448,s1c(C)c(nc1C)C,1,0,0,2.0683601,12.89,127.211
GRAS,GRAS449,s1c(ccc1C)C=O,1,0,1,1.86902,17.07,126.179
GRAS,GRAS450,s1c(cnc1C)CC,1,0,1,2.01389,12.89,127.211
GRAS,GRAS451,s1cc(C)c(c1)C,0,0,0,2.3649399,0,112.196
GRAS,GRAS452,s1cc(cc1)CSC,0,0,2,2.8775001,0,144.26201
GRAS,GRAS453,s1cc(nc1CC)C,1,0,1,2.01389,12.89,127.211
GRAS,GRAS454,s1cccc1C(S)C,0,0,1,2.8343999,38.799999,144.26201
GRAS,GRAS455,s1ccnc1C(=O)CC,2,0,2,1.7358,29.959999,141.194
GRAS,GRAS456,s1cnc(C)c1C=C,1,0,1,2.0945201,12.89,125.195
GRAS,GRAS457,s1cnc(C)c1CCO,2,1,2,0.98628998,33.119999,143.21001
GRAS,GRAS458,C1=CCCC=C1C,0,0,0,2.2827001,0,94.156998
GRAS,GRAS459,O(C(=O)C(=O)C(CC)C)C,2,0,4,0.77460003,43.369999,144.17
GRAS,GRAS460,O(C(=O)C(C(O)C)C)CC,2,1,4,0.56639999,46.529999,146.18599
GRAS,GRAS461,O(C(=O)C(C)C)CCC,1,0,4,1.5956,26.299999,130.187
GRAS,GRAS462,O(C(=O)C(CC)C)CC,1,0,4,1.5956,26.299999,130.187
GRAS,GRAS463,O(C(=O)C(CCC)C)C,1,0,4,1.5956,26.299999,130.187
GRAS,GRAS464,O(C(=O)C(O)(CC)C)CC,2,1,4,0.7105,46.529999,146.18599
GRAS,GRAS465,O(C(=O)C(O)C)CCCC,2,1,5,0.7105,46.529999,146.18599
GRAS,GRAS466,O(C(=O)C(O)CC(C)C)C,2,1,4,0.56639999,46.529999,146.18599
GRAS,GRAS467,O(C(=O)C)CC(CC)C,1,0,4,1.5956,26.299999,130.187
GRAS,GRAS468,O(C(=O)C)CCC(C)=C,1,0,4,1.5157,26.299999,128.17099
GRAS,GRAS469,O(C(=O)C)CCC(C)C,1,0,4,1.5956,26.299999,130.187
GRAS,GRAS470,O(C(=O)C)C\C=C(\C)/C,1,0,3,1.5157,26.299999,128.17099
GRAS,GRAS471,O(C(=O)CC(C)C)CC,1,0,4,1.5956,26.299999,130.187
GRAS,GRAS472,O(C(=O)CC(O)CCC)C,2,1,5,0.7105,46.529999,146.18599
GRAS,GRAS473,O(C(=O)CC(OCC)=O)CC,2,0,6,0.50269997,52.599998,160.16899
GRAS,GRAS474,O(C(=O)CC)CC(C)C,1,0,4,1.5956,26.299999,130.187
GRAS,GRAS475,O(C(=O)CC)CCCC,1,0,5,1.7397,26.299999,130.187
GRAS,GRAS476,O(C(=O)CCC(=O)C)CC,2,0,5,0.91869998,43.369999,144.17
GRAS,GRAS477,O(C(=O)CCC(C)C)C,1,0,4,1.5956,26.299999,130.187
GRAS,GRAS478,O(C(=O)CCC)CC(O)C,2,1,5,0.7105,46.529999,146.18599
GRAS,GRAS479,O(C(=O)CCC)CC=C,1,0,5,1.5157,26.299999,128.17099
GRAS,GRAS480,O(C(=O)CCC)CCC,1,0,5,1.7397,26.299999,130.187
GRAS,GRAS481,O(C(=O)CCC=C)CC,1,0,5,1.5157,26.299999,128.17099
GRAS,GRAS482,O(C(=O)CCCC)CC,1,0,5,1.7397,26.299999,130.187
GRAS,GRAS483,O(C(=O)CCCCC)C,1,0,5,1.7397,26.299999,130.187
GRAS,GRAS484,O(C(=O)C\C=C/CC)C,1,0,4,1.5157,26.299999,128.17099
GRAS,GRAS485,O(C(=O)C\C=C\CC)C,1,0,4,1.5157,26.299999,128.17099
GRAS,GRAS486,O(C(=O)\C=C\C=C\C)C,1,0,3,1.2917,26.299999,126.155
GRAS,GRAS487,O(C(=O)\C=C\CCC)C,1,0,4,1.5157,26.299999,128.17099
GRAS,GRAS488,O(C(=O)c1cccnc1)C,2,0,2,0.8682,39.189999,137.138
GRAS,GRAS489,O(C(C)C)C(=O)C(C)C,1,0,3,1.594,26.299999,130.187
GRAS,GRAS490,O(C(C)C)C(=O)CCC,1,0,4,1.7381001,26.299999,130.187
GRAS,GRAS491,O(C(C)C)C(OCC)C,2,0,4,1.7939,18.459999,132.203
GRAS,GRAS492,O(C(CCC)C)C(=O)C,1,0,4,1.7381001,26.299999,130.187
GRAS,GRAS493,O(C(COC(=O)C)C)C(=O)C,2,0,5,0.5011,52.599998,160.16899
GRAS,GRAS494,O(C)c1ccccc1,1,0,1,1.6952,9.2299995,108.14
GRAS,GRAS495,O(C)c1nc(cnc1)CC,2,0,2,1.04757,35.009998,138.17
GRAS,GRAS496,O(C)c1ncc(nc1)CC,2,0,2,1.04757,35.009998,138.17
GRAS,GRAS497,O(C)c1nccnc1CC,2,0,2,1.04757,35.009998,138.17
GRAS,GRAS498,O(C=O)C1CCCCC1,1,0,2,1.4921,26.299999,128.17099
GRAS,GRAS499,O(CC)C(=O)\C(=C\C)\C,1,0,3,1.5157,26.299999,128.17099
GRAS,GRAS500,O(CC)C\C=C(\C)/C,1,0,3,1.9891,9.2299995,114.188
GRAS,GRAS501,O(CC)c1nccnc1C,2,0,2,1.18372,35.009998,138.17
GRAS,GRAS502,O(CC=C)C(=O)\C=C\C,1,0,4,1.2917,26.299999,126.155
GRAS,GRAS503,O(CCCCCC)C,1,0,5,2.2131,9.2299995,116.20399
GRAS,GRAS504,O(CCCCCC)C=O,1,0,6,1.7397,26.299999,130.187
GRAS,GRAS505,O(CC\C=C\CC)C=O,1,0,5,1.5157,26.299999,128.17099
GRAS,GRAS506,O(C\C=C/CCC)C=O,1,0,5,1.5157,26.299999,128.17099
GRAS,GRAS507,O1C(C)C(=O)C(O)=C1CC,3,1,1,1.1538,46.529999,142.15399
GRAS,GRAS508,O1C(C)C(=O)C(OC)=C1C,3,0,1,0.85210001,35.529999,142.15399
GRAS,GRAS509,O1C(C)C(CCC1=O)C,1,0,0,1.348,26.299999,128.17099
GRAS,GRAS510,O1C(CC)C(C)=C(O)C1=O,2,1,1,1.1538,46.529999,142.15399
GRAS,GRAS511,O1C(CCC1=O)(C=C)C,1,0,1,1.2681,26.299999,126.155
GRAS,GRAS512,O1C(CCC1=O)CCC,1,0,2,1.4921,26.299999,128.17099
GRAS,GRAS513,O1C(CCCC)C1C=O,2,0,4,1.1429,29.6,128.17099
GRAS,GRAS514,O1C(COC1C(C)C)C,2,0,1,1.4038,18.459999,130.187
GRAS,GRAS515,O1C(OCC1C)(C(O)C)C,3,1,1,0.5187,38.689999,146.18599
GRAS,GRAS516,O1C=CC(=O)C(O)=C1CC,2,1,1,1.279,46.529999,140.138
GRAS,GRAS517,O1CCCC1COC(=O)C,2,0,3,0.72850001,35.529999,144.17
GRAS,GRAS518,O=C(C(=O)C)CC(C)C,2,0,3,1.1906,34.139999,128.17099
GRAS,GRAS519,O=C(C(=O)C)CCCC,2,0,4,1.3347,34.139999,128.17099
GRAS,GRAS520,O=C(C)c1cccnc1,2,0,1,1.2842,29.959999,121.139
GRAS,GRAS521,O=C(C)c1n(ccc1)C,1,0,1,1.5869,22,123.155
GRAS,GRAS522,O=C(C)c1nc(ncc1)C,3,0,1,0.98762,42.849998,136.15399
GRAS,GRAS523,O=C(C)c1ncccc1,2,0,1,1.2842,29.959999,121.139
GRAS,GRAS524,O=C(C)c1nccnc1C,3,0,1,0.98762,42.849998,136.15399
GRAS,GRAS525,O=C(CC)C1=NCCC1,2,0,2,1.2003,29.43,125.171
GRAS,GRAS526,O=C(CC)c1[nH]ccc1,1,1,2,1.6073999,32.860001,123.155
GRAS,GRAS527,O=C(CCC(C)=C)C,1,0,3,1.9317,17.07,112.172
GRAS,GRAS528,O=C(CCC)CCC,1,0,4,2.1557,17.07,114.188
GRAS,GRAS529,O=C(CCCC)CC,1,0,4,2.1557,17.07,114.188
GRAS,GRAS530,O=C(CCCCC)C,1,0,4,2.1557,17.07,114.188
GRAS,GRAS531,O=C(\C=C\C(C)C)C,1,0,2,1.7876,17.07,112.172
GRAS,GRAS532,O=C(\C=C\C)CCC,1,0,3,1.9317,17.07,112.172
GRAS,GRAS533,O=C(\C=C\CCC)C,1,0,3,1.9317,17.07,112.172
GRAS,GRAS534,O=C1C(=O)C(CC1C)C,2,0,0,0.80049998,34.139999,126.155
GRAS,GRAS535,O=C1C(C)C(CC1=O)C,2,0,0,0.80049998,34.139999,126.155
GRAS,GRAS536,O=C1C(CCCC1=O)C,2,0,0,0.94459999,34.139999,126.155
GRAS,GRAS537,O=C1C=C(CCC1)C,1,0,0,1.6857001,17.07,110.156
GRAS,GRAS538,O=C1CC(CCC1)C,1,0,0,1.7656,17.07,112.172
GRAS,GRAS539,O=C1CCC(CC1)C,1,0,0,1.7656,17.07,112.172
GRAS,GRAS540,O=C1CCCCC1C,1,0,0,1.7656,17.07,112.172
GRAS,GRAS541,O=CCC(CCC)C,1,0,4,2.0116,17.07,114.188
GRAS,GRAS542,O=CCCCCCC,1,0,5,2.1557,17.07,114.188
GRAS,GRAS543,O=CCC\C=C\CC,1,0,4,1.9317,17.07,112.172
GRAS,GRAS544,O=C\C=C\C=C\CC,1,0,3,1.7077,17.07,110.156
GRAS,GRAS545,O=C\C=C\CCCC,1,0,4,1.9317,17.07,112.172
GRAS,GRAS546,O=Cc1n(ccc1)CC,1,0,2,1.5869,22,123.155
GRAS,GRAS547,OC(=O)C(CCCC)C,2,2,4,1.8973,37.299999,130.187
GRAS,GRAS548,OC(=O)C(NC(=O)C)CCC(O)=O,5,5,6,-0.55949998,103.7,189.16699
GRAS,GRAS549,OC(=O)C1CCCCC1,2,2,1,1.6513,37.299999,128.17099
GRAS,GRAS550,OC(=O)CCCC(C)C,2,2,4,1.8973,37.299999,130.187
GRAS,GRAS551,OC(=O)CCCCCC,2,2,5,2.0414,37.299999,130.187
GRAS,GRAS552,OC(=O)\C(=C\C(C)C)\C,2,2,2,1.6733,37.299999,128.17099
GRAS,GRAS553,OC(=O)\C=C\CCCC,2,2,4,1.8174,37.299999,128.17099
GRAS,GRAS554,OC(=O)c1ccccc1,2,2,1,1.3848,37.299999,122.12299
GRAS,GRAS555,OC(C(=O)C)CC(C)C,2,1,3,0.9824,37.299999,130.187
GRAS,GRAS556,OC(C(=O)CC(C)C)C,2,1,3,0.9824,37.299999,130.187
GRAS,GRAS557,OC(CCCC)C=C,1,1,4,1.7235,20.23,114.188
GRAS,GRAS558,OC(CCCC)CC,1,1,4,1.9475,20.23,116.20399
GRAS,GRAS559,OC(CCCCC)C,1,1,4,1.9475,20.23,116.20399
GRAS,GRAS560,OC=1C(=O)CCC=1CC,2,1,1,1.5714,37.299999,126.155
GRAS,GRAS561,OCCCCCCC,1,1,5,1.9491,20.23,116.20399
GRAS,GRAS562,OCCC\C=C\CC,1,1,4,1.7251,20.23,114.188
GRAS,GRAS563,OC\C=C\C=C\CC,1,1,3,1.5010999,20.23,112.172
GRAS,GRAS564,Oc1cc(O)ccc1C(O)=O,4,4,1,0.796,77.760002,154.121
GRAS,GRAS565,Oc1cc(ccc1)C,1,1,0,1.7006201,20.23,108.14
GRAS,GRAS566,Oc1cc(ccc1)C(O)=O,3,3,1,1.0904,57.529999,138.12199
GRAS,GRAS567,Oc1cc(ccc1O)C(O)=O,4,4,1,0.796,77.760002,154.121
GRAS,GRAS568,Oc1ccc(cc1)C,1,1,0,1.7006201,20.23,108.14
GRAS,GRAS569,Oc1ccc(cc1)C(O)=O,3,3,1,1.0904,57.529999,138.12199
GRAS,GRAS570,Oc1ccc(cc1)C=O,2,1,1,1.2047,37.299999,122.12299
GRAS,GRAS571,Oc1ccc(cc1)CO,2,2,1,1.1509,40.459999,124.139
GRAS,GRAS572,Oc1ccccc1C,1,1,0,1.7006201,20.23,108.14
GRAS,GRAS573,Oc1ccccc1C=O,2,1,1,1.2047,37.299999,122.12299
GRAS,GRAS574,S(C(=O)C)C1CCOC1C,2,0,2,1.4435,26.299999,160.237
GRAS,GRAS575,S(C(=O)C)C=1CCOC=1C,2,0,2,1.9179,26.299999,158.22099
GRAS,GRAS576,S(C(=O)C)C\C=C(\C)/C,1,0,3,2.2323,17.07,144.23801
GRAS,GRAS577,S(C(=O)C)c1ccoc1C,1,0,2,2.22662,30.209999,156.205
GRAS,GRAS578,S(C(=O)CCC(C)C)C,1,0,4,2.3122001,17.07,146.254
GRAS,GRAS579,S(C(=O)CCCCC)C,1,0,5,2.4563,17.07,146.254
GRAS,GRAS580,S(C(C(=O)CC)(C(O)=O)C)C,3,2,4,1.1718,54.369999,176.23599
GRAS,GRAS581,S(C(CC(=O)C)(C)C)C,1,0,3,2.1071,17.07,146.254
GRAS,GRAS582,S(C(CC(OCC)=O)C)C,1,0,5,1.6911,26.299999,162.25301
GRAS,GRAS583,S(C(CCC)CC=O)C,1,0,5,2.1071,17.07,146.254
GRAS,GRAS584,S(C(CCC)CCO)C,1,1,5,1.9005001,20.23,148.27
GRAS,GRAS585,S(C)c1ccccc1,0,0,1,2.4085,0,124.207
GRAS,GRAS586,S(C)c1ccccc1O,1,1,1,2.1141,20.23,140.20599
GRAS,GRAS587,S(C)c1nccnc1CC,2,0,2,1.76087,25.780001,154.237
GRAS,GRAS588,S(CCC(N)C(=O)NCC(O)=O)C,4,4,7,-0.7324,92.419998,206.26599
GRAS,GRAS589,S(CCCC(OCC)=O)C,1,0,6,1.6927,26.299999,162.25301
GRAS,GRAS590,S(CCCCCN=C=S)C,2,0,6,2.6224999,44.450001,175.32001
GRAS,GRAS591,S(Cc1occc1)C(=O)C,1,0,3,2.3257,30.209999,156.205
GRAS,GRAS592,S(SC)c1ccccc1,0,0,2,3.0567,0,156.27299
GRAS,GRAS593,S(SCCC)CCCC,0,0,6,3.5778999,0,164.33701
GRAS,GRAS594,S(SCSC)c1ccoc1C,0,0,4,3.6488199,13.14,206.354
GRAS,GRAS595,S1C(C)C(=NC1CC)C,1,0,1,2.3187001,12.36,143.254
GRAS,GRAS596,S1C(NC(SC1C)C)CC,1,1,1,2.4841001,12.03,177.336
GRAS,GRAS597,S1C(NC(SC1CC)C)C,1,1,1,2.4841001,12.03,177.336
GRAS,GRAS598,S1CC(=NC1C(C)C)C,1,0,1,2.1761999,12.36,143.254
GRAS,GRAS599,S1Cc2c(nc(nc2)C)C1,2,0,0,2.06462,25.780001,152.22099
GRAS,GRAS600,S=C=NCCCCC=C,2,0,5,2.4454999,44.450001,141.23801
GRAS,GRAS601,S=C=NCCCCCC,2,0,5,2.6695001,44.450001,143.254
GRAS,GRAS602,SC(C(C(OCC)=O)C)C,1,0,4,1.5039001,65.099998,162.25301
GRAS,GRAS603,SC(CC(=O)C)(CC)C,1,0,3,2.0639999,55.869999,146.254
GRAS,GRAS604,SC(CC(=O)CC)(C)C,1,0,3,2.0639999,55.869999,146.254
GRAS,GRAS605,SC(CCCCC)C,0,0,4,2.885,38.799999,132.271
GRAS,GRAS606,SC(CCOC(=O)C)(C)C,1,0,4,1.648,65.099998,162.25301
GRAS,GRAS607,SCCCCCCC,0,0,5,2.8866,38.799999,132.271
GRAS,GRAS608,SCc1ccccc1,0,0,1,2.3828001,38.799999,124.207
GRAS,GRAS609,Sc1ccccc1C,0,0,0,2.28372,38.799999,124.207
GRAS,GRAS610,Sc1ccccc1OC,1,0,1,1.9839,48.029999,140.20599
GRAS,GRAS611,n1c(C)c(ncc1C)C,2,0,0,1.40186,25.780001,122.171
GRAS,GRAS612,n1c(cccc1C)C,1,0,0,1.69844,12.89,107.156
GRAS,GRAS613,n1c(cncc1C)CC,2,0,1,1.3473901,25.780001,122.171
GRAS,GRAS614,n1cc(ccc1)CC,1,0,1,1.64397,12.89,107.156
GRAS,GRAS615,n1cc(ncc1C=C)C,2,0,1,1.42802,25.780001,120.155
GRAS,GRAS616,n1cc(ncc1CC)C,2,0,1,1.3473901,25.780001,122.171
GRAS,GRAS617,n1ccc(cc1C)C,1,0,0,1.69844,12.89,107.156
GRAS,GRAS618,n1ccnc(C)c1CC,2,0,1,1.3473901,25.780001,122.171
GRAS,GRAS619,n1ccncc1C(C)=C,2,0,1,1.5096999,25.780001,120.155
GRAS,GRAS620,n1ccncc1C(C)C,2,0,1,1.6,25.780001,122.171
GRAS,GRAS621,n1ccncc1CCC,2,0,2,1.42907,25.780001,122.171
GRAS,GRAS622,o1c(C)c(nc1C)CC,1,0,1,1.85381,26.030001,125.171
GRAS,GRAS623,o1c(C)c(nc1CC)C,1,0,1,1.85381,26.030001,125.171
GRAS,GRAS624,o1c(ccc1C)C(=O)C,1,0,1,1.79062,30.209999,124.139
GRAS,GRAS625,o1cccc1CC(=O)C,1,0,2,1.41107,30.209999,124.139
GRAS,GRAS626,o1cccc1COC(=O)C,1,0,3,1.6091,39.439999,140.138
GRAS,GRAS627,o1cccc1COCC,1,0,3,2.0825,22.370001,126.155
GRAS,GRAS628,o1cccc1\C=C\C=O,1,0,2,1.4917001,30.209999,122.12299
GRAS,GRAS629,s1c(C(=O)C)c(O)cc1C,2,1,1,1.96472,37.299999,156.205
GRAS,GRAS630,s1c(C(=O)C)c(nc1C)C,2,0,1,1.96254,29.959999,155.22099
GRAS,GRAS631,s1c(C=C)c(nc1C)C,1,0,1,2.40294,12.89,139.222
GRAS,GRAS632,s1c(ccc1C)C(=O)C,1,0,1,2.25912,17.07,140.20599
GRAS,GRAS633,s1c2c(nc1)cccc2,1,0,0,2.2962999,12.89,135.19
GRAS,GRAS634,s1cc(nc1C(C)C)C,1,0,1,2.5749199,12.89,141.23801
GRAS,GRAS635,s1ccnc1C(CC)C,1,0,2,2.6566,12.89,141.23801
GRAS,GRAS636,s1ccnc1CC(C)C,1,0,2,2.3415699,12.89,141.23801
GRAS,GRAS637,s1cnc(C)c1CCOC=O,2,0,4,1.16699,39.189999,171.22
GRAS,GRAS638,C(CCC=C)CCC,0,0,5,3.1428001,0,112.216
GRAS,GRAS639,NCCc1ccccc1,1,1,2,1.18777,26.02,121.183
GRAS,GRAS640,O(C(=O)C(=O)C)CCC(C)C,2,0,5,1.1647,43.369999,158.19699
GRAS,GRAS641,O(C(=O)C(=O)CC(=O)CC)CC,3,0,6,0.4878,60.439999,172.17999
GRAS,GRAS642,O(C(=O)C(C)C)CC(C)C,1,0,4,1.8415999,26.299999,144.21399
GRAS,GRAS643,O(C(=O)C(C)C)CCCC,1,0,5,1.9857,26.299999,144.21399
GRAS,GRAS644,O(C(=O)C(C=C=C)C)CC,1,0,4,1.5267,26.299999,140.18199
GRAS,GRAS645,O(C(=O)C(CC)C)CC(O)C,2,1,5,0.95649999,46.529999,160.213
GRAS,GRAS646,O(C(=O)C(CC)CC)CC,1,0,5,1.9857,26.299999,144.21399
GRAS,GRAS647,O(C(=O)C(CC=C)C)CC,1,0,5,1.7617,26.299999,142.198
GRAS,GRAS648,O(C(=O)C(CCC)C)CC,1,0,5,1.9857,26.299999,144.21399
GRAS,GRAS649,O(C(=O)C(O)C(CC)C)CC,2,1,5,0.95649999,46.529999,160.213
GRAS,GRAS650,O(C(=O)C(O)C(O)C(OCC)=O)CC,4,2,7,-1.1655999,93.059998,206.194
GRAS,GRAS651,O(C(=O)C(O)CC(OCC)=O)CC,3,1,7,-0.1364,72.830002,190.19499
GRAS,GRAS652,O(C(=O)C(\C=C\C)C)CC,1,0,4,1.7617,26.299999,142.198
GRAS,GRAS653,O(C(=O)C)C1CCCCC1,1,0,2,1.8822,26.299999,142.198
GRAS,GRAS654,O(C(=O)C)CC(CC)CC,1,0,5,1.9857,26.299999,144.21399
GRAS,GRAS655,O(C(=O)C)CCCCCC,1,0,6,2.1298001,26.299999,144.21399
GRAS,GRAS656,O(C(=O)C)CC\C=C\CC,1,0,5,1.9058,26.299999,142.198
GRAS,GRAS657,O(C(=O)C)C\C=C\C=C\C,1,0,4,1.6818,26.299999,140.18199
GRAS,GRAS658,O(C(=O)C)C\C=C\CCC,1,0,5,1.9058,26.299999,142.198
GRAS,GRAS659,O(C(=O)C)c1ccccc1,1,0,2,1.6119,26.299999,136.14999
GRAS,GRAS660,O(C(=O)C1CCCCC1)C,1,0,2,1.7397,26.299999,142.198
GRAS,GRAS661,O(C(=O)CC(=O)C)CC(C)C,2,0,5,1.1647,43.369999,158.19699
GRAS,GRAS662,O(C(=O)CC(=O)C)CCCC,2,0,6,1.3088,43.369999,158.19699
GRAS,GRAS663,O(C(=O)CC(=O)CCC)CC,2,0,6,1.3088,43.369999,158.19699
GRAS,GRAS664,O(C(=O)CC(C)C)CCC,1,0,5,1.9857,26.299999,144.21399
GRAS,GRAS665,O(C(=O)CC(CC)C)CC,1,0,5,1.9857,26.299999,144.21399
GRAS,GRAS666,O(C(=O)CC(O)CCC)CC,2,1,6,1.1006,46.529999,160.213
GRAS,GRAS667,O(C(=O)CC)CCC(C)C,1,0,5,1.9857,26.299999,144.21399
GRAS,GRAS668,O(C(=O)CCC(=O)C)CCC,2,0,6,1.3088,43.369999,158.19699
GRAS,GRAS669,O(C(=O)CCC(C)C)CC,1,0,5,1.9857,26.299999,144.21399
GRAS,GRAS670,O(C(=O)CCC(OCC)=O)CC,2,0,7,0.89279997,52.599998,174.196
GRAS,GRAS671,O(C(=O)CCC)CC(C)=C,1,0,5,1.9058,26.299999,142.198
GRAS,GRAS672,O(C(=O)CCC)CC(C)C,1,0,5,1.9857,26.299999,144.21399
GRAS,GRAS673,O(C(=O)CCC)CCCC,1,0,6,2.1298001,26.299999,144.21399
GRAS,GRAS674,O(C(=O)CCCC=C)CC,1,0,6,1.9058,26.299999,142.198
GRAS,GRAS675,O(C(=O)CCCCC(OC)=O)C,2,0,7,0.89279997,52.599998,174.196
GRAS,GRAS676,O(C(=O)CCCCC)CC,1,0,6,2.1298001,26.299999,144.21399
GRAS,GRAS677,O(C(=O)CCCCCC)C,1,0,6,2.1298001,26.299999,144.21399
GRAS,GRAS678,O(C(=O)C\C=C/CC)CC,1,0,5,1.9058,26.299999,142.198
GRAS,GRAS679,O(C(=O)C\C=C\CC)CC,1,0,5,1.9058,26.299999,142.198
GRAS,GRAS680,O(C(=O)c1ccccc1)C,1,0,2,1.4732,26.299999,136.14999
GRAS,GRAS681,O(C(=O)c1ccccc1N)C,1,1,2,1.0554,52.32,151.16499
GRAS,GRAS682,O(C(C(=O)C)C)C(=O)CCC,2,0,5,1.3072,43.369999,158.19699
GRAS,GRAS683,O(C(C(C(OC)=O)C)C)C(=O)C,2,0,5,0.7471,52.599998,174.196
GRAS,GRAS684,O(C(C)C)C(=O)C(CC)C,1,0,4,1.9841,26.299999,144.21399
GRAS,GRAS685,O(C(C)C)C(=O)CC(C)C,1,0,4,1.9841,26.299999,144.21399
GRAS,GRAS686,O(C(C)C)C(=O)\C=C(\C)/C,1,0,3,1.9042,26.299999,142.198
GRAS,GRAS687,O(C(OC)\C=C\CCC)C,2,0,5,1.9615999,18.459999,144.21399
GRAS,GRAS688,O(C(OCC)C)CC(C)C,2,0,5,2.0415001,18.459999,146.23
GRAS,GRAS689,O(C(OCCC)C)CCC,2,0,6,2.1856,18.459999,146.23
GRAS,GRAS690,O(C)c1cc(O)c(cc1)C=O,3,1,2,1.2133,46.529999,152.149
GRAS,GRAS691,O(C)c1cc(OC)ccc1,2,0,2,1.7038,18.459999,138.166
GRAS,GRAS692,O(C)c1cc(ccc1)C(O)=O,3,2,2,1.3934,46.529999,152.149
GRAS,GRAS693,O(C)c1cc(ccc1O)C,2,1,1,1.7092201,29.459999,138.166
GRAS,GRAS694,O(C)c1cc(ccc1O)C(O)=O,4,3,2,1.099,66.760002,168.14799
GRAS,GRAS695,O(C)c1cc(ccc1O)C=O,3,1,2,1.2133,46.529999,152.149
GRAS,GRAS696,O(C)c1cc(ccc1O)CO,3,2,2,1.1595,49.689999,154.16499
GRAS,GRAS697,O(C)c1ccc(OC)cc1,2,0,2,1.7038,18.459999,138.166
GRAS,GRAS698,O(C)c1ccc(cc1)C,1,0,1,2.0036199,9.2299995,122.167
GRAS,GRAS699,O(C)c1ccc(cc1)C(O)=O,3,2,2,1.3934,46.529999,152.149
GRAS,GRAS700,O(C)c1ccc(cc1)C=O,2,0,2,1.5077,26.299999,136.14999
GRAS,GRAS701,O(C)c1ccc(cc1)CO,2,1,2,1.4539,29.459999,138.166
GRAS,GRAS702,O(C)c1cccc(OC)c1O,3,1,2,1.4094,38.689999,154.16499
GRAS,GRAS703,O(C)c1ccccc1C,1,0,1,2.0036199,9.2299995,122.167
GRAS,GRAS704,O(C)c1ccccc1C(O)=O,3,2,2,1.3934,46.529999,152.149
GRAS,GRAS705,O(C)c1ccccc1C=O,2,0,2,1.5077,26.299999,136.14999
GRAS,GRAS706,O(C)c1ccccc1OC,2,0,2,1.7038,18.459999,138.166
GRAS,GRAS707,O(C)c1nccnc1C(C)C,2,0,2,1.6086,35.009998,152.19699
GRAS,GRAS708,O(CC(C)C)C(=O)\C=C\C,1,0,4,1.7617,26.299999,142.198
GRAS,GRAS709,O(CC(O)=O)c1ccccc1,3,2,3,1.15,46.529999,152.149
GRAS,GRAS710,O(CC)C(=O)\C(=C\CC)\C,1,0,4,1.9058,26.299999,142.198
GRAS,GRAS711,O(CC)C(=O)\C=C(\CC(O)=O)/C(O)=O,5,4,6,0.0352,100.9,202.162
GRAS,GRAS712,O(CC)C(=O)\C=C\C=C\C,1,0,4,1.6818,26.299999,140.18199
GRAS,GRAS713,O(CC)C(=O)\C=C\CCC,1,0,5,1.9058,26.299999,142.198
GRAS,GRAS714,O(CC)c1ccc(O)cc1,2,1,2,1.7909,29.459999,138.166
GRAS,GRAS715,O(CC)c1nccnc1CC,2,0,3,1.43767,35.009998,152.19699
GRAS,GRAS716,O(CC=C)C(=O)\C(=C\C)\C,1,0,4,1.6818,26.299999,140.18199
GRAS,GRAS717,O(CCCCCCC)C=O,1,0,7,2.1298001,26.299999,144.21399
GRAS,GRAS718,O(CCO)c1ccccc1,2,1,3,1.0577,29.459999,138.166
GRAS,GRAS719,O(Cc1ccccc1)C=O,1,0,3,1.626,26.299999,136.14999
GRAS,GRAS720,O1C(C)C(=O)C(C(=O)C)=C1C,3,0,1,0.83719999,43.369999,154.16499
GRAS,GRAS721,O1C(C)C(=O)C(OC(=O)C)=C1C,3,0,2,0.76880002,52.599998,170.164
GRAS,GRAS722,O1C(C)C(=O)C(OCC)=C1C,3,0,2,1.2422,35.529999,156.181
GRAS,GRAS723,O1C(CCC1=O)CCCC,1,0,3,1.8822,26.299999,142.198
GRAS,GRAS724,O1C(CCC1CC)CC,1,0,2,2.3540001,9.2299995,128.215
GRAS,GRAS725,O1C(CCCC1=O)CCC,1,0,2,1.8822,26.299999,142.198
GRAS,GRAS726,O1C(CCCCC)C1C=O,2,0,5,1.533,29.6,142.198
GRAS,GRAS727,O1C(COC1CC(C)C)C,2,0,2,1.7939,18.459999,144.21399
GRAS,GRAS728,O1C(COC1CC(C)C)CO,3,1,3,0.76630002,38.689999,160.213
GRAS,GRAS729,O1C(COC1CCCC)C,2,0,3,1.938,18.459999,144.21399
GRAS,GRAS730,O1C(COCC1=O)CCCC,2,0,3,1.1186,35.529999,158.19699
GRAS,GRAS731,O1C(OCC1C)c1occc1,2,0,1,1.809,31.6,154.16499
GRAS,GRAS732,O1CC(O)COC1CC(C)C,3,1,2,0.76630002,38.689999,160.213
GRAS,GRAS733,O1CC(OCC1CCCC)=O,2,0,3,1.1186,35.529999,158.19699
GRAS,GRAS734,O1CCCC1COC(=O)CC,2,0,4,1.1186,35.529999,158.19699
GRAS,GRAS735,O1CCOC1(CC(OCC)=O)C,3,0,4,0.7026,44.759998,174.196
GRAS,GRAS736,O1Cc2c(cccc2)C1=O,1,0,0,1.6234,26.299999,134.134
GRAS,GRAS737,O1c2cc(ccc2OC1)C=O,3,0,1,1.2278,35.529999,150.133
GRAS,GRAS738,O=C(C(=O)C)CCCCC,2,0,5,1.7248,34.139999,142.198
GRAS,GRAS739,O=C(C(=O)CCC)CCC,2,0,5,1.7248,34.139999,142.198
GRAS,GRAS740,O=C(C(C)C)CCCC,1,0,4,2.4017,17.07,128.215
GRAS,GRAS741,O=C(C)c1ccccc1,1,0,1,1.8892,17.07,120.15099
GRAS,GRAS742,O=C(C)c1ccccc1N,1,1,1,1.4714,43.09,135.166
GRAS,GRAS743,O=C(C)c1n(ccc1)CC,1,0,2,1.977,22,137.18199
GRAS,GRAS744,O=C(C)c1ncc(nc1C)C,3,0,1,1.2960401,42.849998,150.181
GRAS,GRAS745,O=C(C)c1nccnc1CC,3,0,2,1.24157,42.849998,150.181
GRAS,GRAS746,O=C(C=C)C\C=C\CC,1,0,4,2.0978,17.07,124.183
GRAS,GRAS747,O=C(CCCCC)C=C,1,0,5,2.3218,17.07,126.199
GRAS,GRAS748,O=C(CCCCC)CC,1,0,5,2.5458,17.07,128.215
GRAS,GRAS749,O=C(CCCCCC)C,1,0,5,2.5458,17.07,128.215
GRAS,GRAS750,O=C(CC\C=C(\C)/C)C,1,0,3,2.3218,17.07,126.199
GRAS,GRAS751,O=C(\C=C\C)C(CC)C,1,0,3,2.1777,17.07,126.199
GRAS,GRAS752,O=C(\C=C\C)CCCC,1,0,4,2.3218,17.07,126.199
GRAS,GRAS753,O=C(\C=C\C=C(\C)/C)C,1,0,2,2.0978,17.07,124.183
GRAS,GRAS754,O=C(\C=C\CC(C)C)C,1,0,3,2.1777,17.07,126.199
GRAS,GRAS755,O=C(\C=C\CCC)CC,1,0,4,2.3218,17.07,126.199
GRAS,GRAS756,O=C(\C=C\CCCC)C,1,0,4,2.3218,17.07,126.199
GRAS,GRAS757,O=C/C(=C/C)/CCCC,1,0,4,2.3218,17.07,126.199
GRAS,GRAS758,O=C/C(=C/CCC)/CC,1,0,4,2.3218,17.07,126.199
GRAS,GRAS759,O=CCCCCC(C)C,1,0,5,2.4017,17.07,128.215
GRAS,GRAS760,O=CCCCCCCC,1,0,6,2.5458,17.07,128.215
GRAS,GRAS761,O=CCCCC\C=C\C,1,0,5,2.3218,17.07,126.199
GRAS,GRAS762,O=CCCC\C=C/CC,1,0,5,2.3218,17.07,126.199
GRAS,GRAS763,O=CCc1ccccc1,1,0,2,1.4279701,17.07,120.15099
GRAS,GRAS764,O=C\C=C\C=C\CCC,1,0,4,2.0978,17.07,124.183
GRAS,GRAS765,O=C\C=C\CCCCC,1,0,5,2.3218,17.07,126.199
GRAS,GRAS766,O=C\C=C\CC\C=C\C,1,0,4,2.0978,17.07,124.183
GRAS,GRAS767,O=Cc1cc(ccc1)C,1,0,1,1.80752,17.07,120.15099
GRAS,GRAS768,OC(=O)C(CCCCC)C,2,2,5,2.2874,37.299999,144.21399
GRAS,GRAS769,OC(=O)C(NC(=O)C(N)C)CCC(=O)N,5,5,7,-1.8315001,135.50999,217.22499
GRAS,GRAS770,OC(=O)CC(C(C)=C)CC(O)=O,4,4,5,1.1281,74.599998,172.17999
GRAS,GRAS771,OC(=O)CC1CCCCC1,2,2,2,2.0414,37.299999,142.198
GRAS,GRAS772,OC(=O)CCCC(=O)CCC,3,2,6,1.6105,54.369999,158.19699
GRAS,GRAS773,OC(=O)CCCCCCC,2,2,6,2.4315,37.299999,144.21399
GRAS,GRAS774,OC(=O)CCC\C=C/CC,2,2,5,2.2075,37.299999,142.198
GRAS,GRAS775,OC(=O)CC\C=C\CCC,2,2,5,2.2075,37.299999,142.198
GRAS,GRAS776,OC(=O)C\C=C/CCCC,2,2,5,2.2075,37.299999,142.198
GRAS,GRAS777,OC(=O)C\C=C\CCCC,2,2,5,2.2075,37.299999,142.198
GRAS,GRAS778,OC(=O)\C=C\CCCCC,2,2,5,2.2075,37.299999,142.198
GRAS,GRAS779,OC(C(=O)C)CCCCC,2,1,5,1.5166,37.299999,144.21399
GRAS,GRAS780,OC(C(=O)CCC)CCC,2,1,5,1.5166,37.299999,144.21399
GRAS,GRAS781,OC(C(C)C)(C(C)C)C,1,1,2,2.0494001,20.23,130.231
GRAS,GRAS782,OC(C(O)C(O)CO)C(O)C(=O)NCCO,7,7,8,-4.4692001,150.48,239.224
GRAS,GRAS783,OC(C)C1CCCCC1,1,1,1,1.9475,20.23,128.215
GRAS,GRAS784,OC(C)c1ccccc1,1,1,1,1.8354,20.23,122.167
GRAS,GRAS785,OC(CC(C)C)CC(=O)C,2,1,4,1.3724999,37.299999,144.21399
GRAS,GRAS786,OC(C=C)C\C=C\CC,1,1,4,1.8896,20.23,126.199
GRAS,GRAS787,OC(CCCCC)C=C,1,1,5,2.1136,20.23,128.215
GRAS,GRAS788,OC(CCCCC)CC,1,1,5,2.3376,20.23,130.231
GRAS,GRAS789,OC(CCCCCC)C,1,1,5,2.3376,20.23,130.231
GRAS,GRAS790,OC(\C=C\C)CCCC,1,1,4,2.1136,20.23,128.215
GRAS,GRAS791,OC(\C=C\CCCC)C,1,1,4,2.1136,20.23,128.215
GRAS,GRAS792,OC1=C(CC)C(CC1=O)C,2,1,1,1.8174,37.299999,140.18199
GRAS,GRAS793,OC=1C(=O)C(CC=1C)CC,2,1,1,1.8174,37.299999,140.18199
GRAS,GRAS794,OCC(C(=O)C)CCCC,2,1,5,1.3741,37.299999,144.21399
GRAS,GRAS795,OCCCCCCCC,1,1,6,2.3392,20.23,130.231
GRAS,GRAS796,OCCCC\C=C\CC,1,1,5,2.1152,20.23,128.215
GRAS,GRAS797,OCCC\C=C/CCC,1,1,5,2.1152,20.23,128.215
GRAS,GRAS798,OCC\C=C\CCCC,1,1,5,2.1152,20.23,128.215
GRAS,GRAS799,OCCc1ccccc1,1,1,2,1.22137,20.23,122.167
GRAS,GRAS800,OC\C=C/CCCCC,1,1,5,2.1152,20.23,128.215
GRAS,GRAS801,OC\C=C\CCCCC,1,1,5,2.1152,20.23,128.215
GRAS,GRAS802,OCc1ccc(cc1)C,1,1,1,1.75372,20.23,122.167
GRAS,GRAS803,Oc1c(cccc1C)C,1,1,0,2.0090401,20.23,122.167
GRAS,GRAS804,Oc1cc(C)c(cc1)C,1,1,0,2.0090401,20.23,122.167
GRAS,GRAS805,Oc1cc(O)ccc1C(=O)C,3,2,1,1.3004,57.529999,152.149
GRAS,GRAS806,Oc1cc(ccc1C)C,1,1,0,2.0090401,20.23,122.167
GRAS,GRAS807,Oc1cc(ccc1C=O)C,2,1,1,1.5131201,37.299999,136.14999
GRAS,GRAS808,Oc1ccc(cc1)C(=O)C,2,1,1,1.5948,37.299999,136.14999
GRAS,GRAS809,Oc1ccc(cc1)C(OC)=O,2,1,2,1.1788,46.529999,152.149
GRAS,GRAS810,Oc1ccc(cc1)C=C,1,1,1,2.0352001,20.23,120.15099
GRAS,GRAS811,Oc1ccc(cc1)CC,1,1,1,1.9545701,20.23,122.167
GRAS,GRAS812,Oc1ccc(cc1)CCN,2,2,2,0.89336997,46.25,137.18199
GRAS,GRAS813,Oc1ccccc1C(=O)C,2,1,1,1.5948,37.299999,136.14999
GRAS,GRAS814,Oc1ccccc1C(OC)=O,2,1,2,1.1788,46.529999,152.149
GRAS,GRAS815,P(OCCNC(=O)C(O)C(O)C(O)C(O)CO)(O)(O)=O,10,9,10,-5.4224,197.00999,319.203
GRAS,GRAS816,S(C(=O)C)C1CC(OC1C)C,2,0,2,1.832,26.299999,174.26399
GRAS,GRAS817,S(C(=O)C)CCCC(OCC)=O,2,0,7,1.6094,43.369999,190.263
GRAS,GRAS818,S(C(=O)C)c1cc(oc1C)C,1,0,2,2.5350399,30.209999,170.23199
GRAS,GRAS819,S(C(=O)c1ccccc1)C,1,0,2,2.1898,17.07,152.217
GRAS,GRAS820,S(C(C(O)C)C)C(C(S)C)C,1,1,4,2.1956999,59.029999,194.36301
GRAS,GRAS821,S(C(C)C)C(=O)\C=C(\C)/C,1,0,3,2.6208,17.07,158.265
GRAS,GRAS822,S(C(CC(OCC)=O)C)CC,1,0,6,2.0811999,26.299999,176.28
GRAS,GRAS823,S(C(CCC)CC=O)C(=O)C,2,0,6,2.0237999,34.139999,174.26399
GRAS,GRAS824,S(C(CCCC)CC=O)C,1,0,6,2.4972,17.07,160.28101
GRAS,GRAS825,S(C/C(=C\C(C)C)/C=O)C,1,0,4,2.1307001,17.07,158.265
GRAS,GRAS826,S(CCC(=O)C)CCC(=O)C,2,0,6,1.6778001,34.139999,174.26399
GRAS,GRAS827,S(CCC(OCC)OCC)C,2,0,7,2.1386001,18.459999,178.29601
GRAS,GRAS828,S(CCCC)CCCC,0,0,6,3.3197999,0,146.298
GRAS,GRAS829,S(CCCCC(OCC)=O)C,1,0,7,2.0827999,26.299999,176.28
GRAS,GRAS830,S(CCCCCCN=C=S)C,2,0,7,3.0125999,44.450001,189.347
GRAS,GRAS831,S(CCCOC(=O)CCC)C,1,0,7,2.0827999,26.299999,176.28
GRAS,GRAS832,S(CC\C=C(\C=O)/CSC)C,1,0,6,2.2277999,17.07,190.33099
GRAS,GRAS833,S(COC(=O)CCCCC)C,1,0,7,2.4303999,26.299999,176.28
GRAS,GRAS834,S(Cc1ccccc1)C,0,0,2,2.816,0,138.23399
GRAS,GRAS835,S(Cc1occc1)C(=O)CC,1,0,4,2.7158,30.209999,170.23199
GRAS,GRAS836,S(Cc1occc1)C(C)C,0,0,3,3.1875999,13.14,156.24899
GRAS,GRAS837,S(Cc1occc1)C(OCC)=O,1,0,5,2.9356999,39.439999,186.231
GRAS,GRAS838,S(Cc1occc1)CC(=O)C,1,0,4,2.3682001,30.209999,170.23199
GRAS,GRAS839,S(SC(CC)C)C(CC)C,0,0,5,3.9647999,0,178.364
GRAS,GRAS840,S(SC)Cc1ccccc1,0,0,3,3.4642,0,170.3
GRAS,GRAS841,S(SC)c1ccccc1C,0,0,2,3.3651199,0,170.3
GRAS,GRAS842,S(SCCC)Cc1occc1,0,0,5,3.8374,13.14,188.315
GRAS,GRAS843,S(SCCC)c1ccoc1C,0,0,4,3.7383201,13.14,188.315
GRAS,GRAS844,S(SCCCC)CCCC,0,0,7,3.9679999,0,178.364
GRAS,GRAS845,S(\C=C/C(OCCCC)=O)C,1,0,6,2.2063999,26.299999,174.26399
GRAS,GRAS846,S1C(CCOC1C)CCC,1,0,2,2.6545999,9.2299995,160.28101
GRAS,GRAS847,S1C(CCOC1CCC)C,1,0,2,2.6545999,9.2299995,160.28101
GRAS,GRAS848,S1C(N2C(SC1C)CCC2)C,1,0,0,2.5803001,3.24,189.347
GRAS,GRAS849,S1C(NC(SC1C(C)C)C)C,1,1,1,2.7300999,12.03,191.36301
GRAS,GRAS850,S1C(NC(SC1C)C)C(C)C,1,1,1,2.7300999,12.03,191.36301
GRAS,GRAS851,S=C=NCc1ccccc1,2,0,2,2.5558,44.450001,149.217
GRAS,GRAS852,SC(C(OCC1OCCC1)=O)C,2,0,4,1.0269001,74.330002,190.263
GRAS,GRAS853,SC(C)c1ccccc1,0,0,1,2.7729001,38.799999,138.23399
GRAS,GRAS854,SC(CC(=O)C(CC)C)C,1,0,4,2.3099999,55.869999,160.28101
GRAS,GRAS855,SC(CC(O)CCCC)C,1,1,5,2.2458999,59.029999,162.297
GRAS,GRAS856,SC(CCC)CCOC(=O)C,1,0,6,2.0381,65.099998,176.28
GRAS,GRAS857,SC(CCCC)CCOC,1,0,6,2.5114999,48.029999,162.297
GRAS,GRAS858,SCC(CCCC)CC,0,0,5,3.1326001,38.799999,146.298
GRAS,GRAS859,SCCCCCCCCS,0,0,7,3.1866,77.599998,178.364
GRAS,GRAS860,SCCc1ccccc1,0,0,2,2.15887,38.799999,138.23399
GRAS,GRAS861,Sc1c(cccc1C)C,0,0,0,2.59214,38.799999,138.23399
GRAS,GRAS862,Sc1ccccc1CC,0,0,1,2.5376699,38.799999,138.23399
GRAS,GRAS863,n1c(C)c(nc(C)c1C)C,2,0,0,1.7102799,25.780001,136.198
GRAS,GRAS864,n1c(C)c(ncc1C)CC,2,0,1,1.65581,25.780001,136.198
GRAS,GRAS865,n1c(C)c(ncc1CC)C,2,0,1,1.65581,25.780001,136.198
GRAS,GRAS866,n1c2CCCCc2ncc1,2,0,0,1.35534,25.780001,134.18199
GRAS,GRAS867,n1c2c(ncc1)CCC2C,2,0,0,1.52627,25.780001,134.18199
GRAS,GRAS868,n1cc(ccc1C)CC,1,0,1,1.95239,12.89,121.183
GRAS,GRAS869,n1cc(ncc1C(C)C)C,2,0,1,1.90842,25.780001,136.198
GRAS,GRAS870,n1ccccc1CCC,1,0,2,2.03407,12.89,121.183
GRAS,GRAS871,n1ccnc(CC)c1CC,2,0,2,1.6013401,25.780001,136.198
GRAS,GRAS872,o1c(C(=O)C)c(cc1C)C,1,0,1,2.09904,30.209999,138.166
GRAS,GRAS873,o1c(C)c(cc1C)C(=O)C,1,0,1,2.09904,30.209999,138.166
GRAS,GRAS874,o1c(C)c(nc1CCC)C,1,0,2,2.2439101,26.030001,139.198
GRAS,GRAS875,o1c(ccc1\C=C\C=O)C,1,0,2,1.80012,30.209999,136.14999
GRAS,GRAS876,o1c2c(nc1C)cccc2,1,0,0,2.13622,26.030001,133.14999
GRAS,GRAS877,o1cc(cc1)C(OCCC)=O,1,0,4,1.8464,39.439999,154.16499
GRAS,GRAS878,o1cccc1C(=O)CCC,1,0,3,2.2623999,30.209999,138.166
GRAS,GRAS879,o1cccc1C(OCC=C)=O,1,0,4,1.6224,39.439999,152.149
GRAS,GRAS880,o1cccc1CCC(=O)C,1,0,3,1.80117,30.209999,138.166
GRAS,GRAS881,o1cccc1CCCC,0,0,3,2.62217,13.14,124.183
GRAS,GRAS882,o1cccc1COC(=O)CC,1,0,4,1.9992,39.439999,154.16499
GRAS,GRAS883,o1cccc1\C=C(\C=O)/C,1,0,2,1.8818001,30.209999,136.14999
GRAS,GRAS884,o1cccc1\C=C\C(=O)C,1,0,2,1.8818001,30.209999,136.14999
GRAS,GRAS885,s1c(C)c(cc1C)C(=O)C,1,0,1,2.5675399,17.07,154.233
GRAS,GRAS886,s1c2NC(=O)N=C(N)c2c(C)c1C,2,2,0,1.6157399,67.480003,195.246
GRAS,GRAS887,s1cccc1SSc1sccc1,0,0,3,4.6090002,0,230.40001
GRAS,GRAS888,s1cnc(C)c1CCOC(=O)C,2,0,4,1.55709,39.189999,185.24699
GRAS,GRAS889,C(=C\C=C\C)/CCCC,0,0,4,3.3089001,0,124.227
GRAS,GRAS890,C(CCCC)CCC=C,0,0,6,3.5329001,0,126.243
GRAS,GRAS891,N(CCC)(CCC)CCC,1,0,6,2.5184,3.24,143.274
GRAS,GRAS892,O(C(=O)C#CCCCCC)C,1,0,6,1.743108,26.299999,154.209
GRAS,GRAS893,O(C(=O)C(=O)C)CC\C=C\CC,2,0,6,1.4749,43.369999,170.20799
GRAS,GRAS894,O(C(=O)C(C)C)CCC(C)C,1,0,5,2.2316999,26.299999,158.241
GRAS,GRAS895,O(C(=O)C(C)C)C\C=C(\C)/C,1,0,4,2.1517999,26.299999,156.22499
GRAS,GRAS896,O(C(=O)C(CC)C)CCCC,1,0,6,2.3757999,26.299999,158.241
GRAS,GRAS897,O(C(=O)C(CC)CC)CC=C,1,0,6,2.1517999,26.299999,156.22499
GRAS,GRAS898,O(C(=O)C(O)C)CC\C=C\CC,2,1,6,1.2667,46.529999,172.224
GRAS,GRAS899,O(C(=O)C)CCCCC(C)C,1,0,6,2.3757999,26.299999,158.241
GRAS,GRAS900,O(C(=O)C)CCCCCCC,1,0,7,2.5199001,26.299999,158.241
GRAS,GRAS901,O(C(=O)C)CC\C=C\CCC,1,0,6,2.2959001,26.299999,156.22499
GRAS,GRAS902,O(C(=O)C)C\C=C\CCCC,1,0,6,2.2959001,26.299999,156.22499
GRAS,GRAS903,O(C(=O)C)c1ccc(cc1)C,1,0,2,1.92032,26.299999,150.177
GRAS,GRAS904,O(C(=O)C)c1ccccc1C,1,0,2,1.92032,26.299999,150.177
GRAS,GRAS905,O(C(=O)C)c1ccccc1OC,2,0,3,1.6205,35.529999,166.17599
GRAS,GRAS906,O(C(=O)C1CCCCC1)CC,1,0,3,2.1298001,26.299999,156.22499
GRAS,GRAS907,O(C(=O)CC(=O)C)CCC(C)C,2,0,6,1.5548,43.369999,172.224
GRAS,GRAS908,O(C(=O)CC(=O)CCC)CC(O)CO,4,2,8,-0.35789999,83.830002,204.222
GRAS,GRAS909,O(C(=O)CC(C)C)CC(C)C,1,0,5,2.2316999,26.299999,158.241
GRAS,GRAS910,O(C(=O)CC(C)C)CCCC,1,0,6,2.3757999,26.299999,158.241
GRAS,GRAS911,O(C(=O)CC(OCC)=O)CCCC,2,0,8,1.2829,52.599998,188.22299
GRAS,GRAS912,O(C(=O)CC)C1CCCCC1,1,0,3,2.2723,26.299999,156.22499
GRAS,GRAS913,O(C(=O)CC)C=1C(=O)CCC=1C,2,0,3,1.5765001,43.369999,168.192
GRAS,GRAS914,O(C(=O)CC)CCCCCC,1,0,7,2.5199001,26.299999,158.241
GRAS,GRAS915,O(C(=O)CC)CC\C=C/CC,1,0,6,2.2959001,26.299999,156.22499
GRAS,GRAS916,O(C(=O)CC)CC\C=C\CC,1,0,6,2.2959001,26.299999,156.22499
GRAS,GRAS917,O(C(=O)CC)C\C=C\C=C\C,1,0,5,2.0718999,26.299999,154.209
GRAS,GRAS918,O(C(=O)CC)C\C=C\CCC,1,0,6,2.2959001,26.299999,156.22499
GRAS,GRAS919,O(C(=O)CCC(=O)C)CCCC,2,0,7,1.6989,43.369999,172.224
GRAS,GRAS920,O(C(=O)CCC)CCC(C)C,1,0,6,2.3757999,26.299999,158.241
GRAS,GRAS921,O(C(=O)CCC)CCCCC,1,0,7,2.5199001,26.299999,158.241
GRAS,GRAS922,O(C(=O)CCCC)CCCC,1,0,7,2.5199001,26.299999,158.241
GRAS,GRAS923,O(C(=O)CCCCC)CC(O)C,2,1,7,1.4907,46.529999,174.23999
GRAS,GRAS924,O(C(=O)CCCCC)CC=C,1,0,7,2.2959001,26.299999,156.22499
GRAS,GRAS925,O(C(=O)CCCCC)CCC,1,0,7,2.5199001,26.299999,158.241
GRAS,GRAS926,O(C(=O)CCCCCC)CC,1,0,7,2.5199001,26.299999,158.241
GRAS,GRAS927,O(C(=O)CCCCCCC)C,1,0,7,2.5199001,26.299999,158.241
GRAS,GRAS928,O(C(=O)CCC\C=C/CC)C,1,0,6,2.2959001,26.299999,156.22499
GRAS,GRAS929,O(C(=O)CC\C=C\CC)CC,1,0,6,2.2959001,26.299999,156.22499
GRAS,GRAS930,O(C(=O)CC\C=C\CCC)C,1,0,6,2.2959001,26.299999,156.22499
GRAS,GRAS931,O(C(=O)Cc1ccccc1)C,1,0,3,1.40207,26.299999,150.177
GRAS,GRAS932,O(C(=O)\C=C\CCCCC)C,1,0,6,2.2959001,26.299999,156.22499
GRAS,GRAS933,O(C(=O)c1ccccc1)CC,1,0,3,1.8633,26.299999,150.177
GRAS,GRAS934,O(C(=O)c1ccccc1N)CC,1,1,3,1.4455,52.32,165.192
GRAS,GRAS935,O(C(=O)c1ccccc1NC)C,1,1,3,1.5149,38.330002,165.192
GRAS,GRAS936,O(C(=O)c1ccccc1NC=O)C,2,1,4,1.0415,55.400002,179.175
GRAS,GRAS937,O(C(C(C(OCC)=O)C)C)C(=O)C,2,0,6,1.1372,52.599998,188.22299
GRAS,GRAS938,O(C(C)C)C(=O)CCCCC,1,0,6,2.5183001,26.299999,158.241
GRAS,GRAS939,O(C(C)c1ccccc1)C=O,1,0,3,2.0160999,26.299999,150.177
GRAS,GRAS940,O(C(CCC)C)C(=O)CCC,1,0,6,2.5183001,26.299999,158.241
GRAS,GRAS941,O(C(CCCC(OC)=O)C)C(=O)C,2,0,7,1.2812999,52.599998,188.22299
GRAS,GRAS942,O(C(CCCC)CC)C(=O)C,1,0,6,2.5183001,26.299999,158.241
GRAS,GRAS943,O(C(CCCCC)CC)C=O,1,0,7,2.5183001,26.299999,158.241
GRAS,GRAS944,O(C(COC(=O)C)COC(=O)C)C(=O)C,3,0,8,0.044300001,78.900002,218.205
GRAS,GRAS945,O(C(COC(=O)CC)C)C(=O)CC,2,0,7,1.2812999,52.599998,188.22299
GRAS,GRAS946,O(C(OC)CCCCCC)C,2,0,7,2.5757,18.459999,160.257
GRAS,GRAS947,O(C(OC)c1ccccc1)C,2,0,3,2.0734999,18.459999,152.19299
GRAS,GRAS948,O(C(OCC)CC(C)C)CC,2,0,6,2.4316001,18.459999,160.257
GRAS,GRAS949,O(C)c1cc(cc(OC)c1O)C,3,1,2,1.71782,38.689999,168.192
GRAS,GRAS950,O(C)c1cc(cc(OC)c1O)C=O,4,1,3,1.2219,55.759998,182.175
GRAS,GRAS951,O(C)c1cc(ccc1O)C(O)C(O)=O,5,4,3,0.61430001,86.989998,198.174
GRAS,GRAS952,O(C)c1cc(ccc1O)C=C,2,1,2,2.0438001,29.459999,150.177
GRAS,GRAS953,O(C)c1cc(ccc1O)CC,2,1,2,1.9631701,29.459999,152.19299
GRAS,GRAS954,O(C)c1cc(ccc1OC)C=O,3,0,3,1.5163,35.529999,166.17599
GRAS,GRAS955,O(C)c1ccc(cc1)C(=O)C,2,0,2,1.8978,26.299999,150.177
GRAS,GRAS956,O(C)c1ccc(cc1)C(OC)=O,2,0,3,1.4818,35.529999,166.17599
GRAS,GRAS957,O(C)c1ccc(cc1)COC=O,2,0,4,1.6346,35.529999,166.17599
GRAS,GRAS958,O(C)c1ccc(cc1C)C,1,0,1,2.3120401,9.2299995,136.194
GRAS,GRAS959,O(C)c1ccccc1C(=O)C,2,0,2,1.8978,26.299999,150.177
GRAS,GRAS960,O(C)c1ccccc1C(OC)=O,2,0,3,1.4818,35.529999,166.17599
GRAS,GRAS961,O(C)c1nccnc1C(CC)C,2,0,3,1.9987,35.009998,166.224
GRAS,GRAS962,O(C)c1nccnc1CC(C)C,2,0,3,1.68367,35.009998,166.224
GRAS,GRAS963,O(CC(C)C)C(=O)\C(=C\C)\C,1,0,4,2.1517999,26.299999,156.22499
GRAS,GRAS964,O(CC)c1cc(ccc1O)C=O,3,1,3,1.6034,46.529999,166.17599
GRAS,GRAS965,O(CC)c1ccc(cc1)C=O,2,0,3,1.8978,26.299999,150.177
GRAS,GRAS966,O(CC)c1nccnc1C(C)C,2,0,3,1.9987,35.009998,166.224
GRAS,GRAS967,O(CC=C)C(=O)\C=C\C=C\C,1,0,5,1.8479,26.299999,152.19299
GRAS,GRAS968,O(CCC)C(=O)\C=C\C=C\C,1,0,5,2.0718999,26.299999,154.209
GRAS,GRAS969,O(CCCCCCCC)C=O,1,0,8,2.5199001,26.299999,158.241
GRAS,GRAS970,O(CCc1ccccc1)C,1,0,3,1.87547,9.2299995,136.194
GRAS,GRAS971,O(CCc1ccccc1)C=O,1,0,4,1.40207,26.299999,150.177
GRAS,GRAS972,O(Cc1ccccc1)CC,1,0,3,2.4895,9.2299995,136.194
GRAS,GRAS973,O1C(=CCC1=O)CCCCC,1,0,4,2.3975,26.299999,154.209
GRAS,GRAS974,O1C(C)C(OC(OCC)=O)C(=O)C1C,3,0,4,0.90439999,61.830002,202.20599
GRAS,GRAS975,O1C(C=CC1=O)CCCCC,1,0,4,2.0483,26.299999,154.209
GRAS,GRAS976,O1C(CCC1=O)CCCCC,1,0,4,2.2723,26.299999,156.22499
GRAS,GRAS977,O1C(CCCC)C(CC1=O)C,1,0,3,2.1282001,26.299999,156.22499
GRAS,GRAS978,O1C(CCCC1=O)CCCC,1,0,3,2.2723,26.299999,156.22499
GRAS,GRAS979,O1C(COC1CCCCC)C,2,0,4,2.3281,18.459999,158.241
GRAS,GRAS980,O1C(COC1\C=C\CCC)C,2,0,3,2.1041,18.459999,156.22499
GRAS,GRAS981,O1C(COC1\C=C\CCC)CO,3,1,4,1.0765001,38.689999,172.224
GRAS,GRAS982,O1C(COCC1=O)CCCCC,2,0,4,1.5087,35.529999,172.224
GRAS,GRAS983,O1C(OCC1C)(CC(OCC)=O)C,3,0,4,1.0911,44.759998,188.22299
GRAS,GRAS984,O1C2C(CCC1=O)CCCC2,1,0,0,1.8822,26.299999,154.209
GRAS,GRAS985,O1C2C1(C)C(=O)C(CC2=O)(C)C,3,0,0,0.71200001,46.669998,168.192
GRAS,GRAS986,O1C=CC(O)C(OC(=O)CC)=C1C,2,1,3,1.0759,55.759998,184.19099
GRAS,GRAS987,O1CC(O)COC1\C=C\CCC,3,1,3,1.0765001,38.689999,172.224
GRAS,GRAS988,O1CC(OCC1CCCCC)=O,2,0,4,1.5087,35.529999,172.224
GRAS,GRAS989,O1CCCC1COC(=O)CCC,2,0,5,1.5087,35.529999,172.224
GRAS,GRAS990,O=C(C(=O)C)c1ccccc1,2,0,2,1.4583,34.139999,148.161
GRAS,GRAS991,O=C(C(CCCCC)=C)C,1,0,5,2.7119,17.07,140.226
GRAS,GRAS992,O=C(C)c1ccc(cc1)C,1,0,1,2.1976199,17.07,134.17799
GRAS,GRAS993,O=C(C)c1ccccc1C,1,0,1,2.1976199,17.07,134.17799
GRAS,GRAS994,O=C(CC(C)C)CC(C)C,1,0,4,2.6477001,17.07,142.24199
GRAS,GRAS995,O=C(CC)c1ccccc1,1,0,2,2.2793,17.07,134.17799
GRAS,GRAS996,O=C(CCCCCC)CC,1,0,6,2.9359,17.07,142.24199
GRAS,GRAS997,O=C(CCCCCC=C)C,1,0,6,2.7119,17.07,140.226
GRAS,GRAS998,O=C(CCCCCCC)C,1,0,6,2.9359,17.07,142.24199
GRAS,GRAS999,O=C(CC\C=C\CCC)C,1,0,5,2.7119,17.07,140.226
GRAS,GRAS1000,O=C(\C=C\C)CCCCC,1,0,5,2.7119,17.07,140.226
GRAS,GRAS1001,O=C(\C=C\CCC(C)C)C,1,0,4,2.5678,17.07,140.226
GRAS,GRAS1002,O=C(\C=C\CCCCC)C,1,0,5,2.7119,17.07,140.226
GRAS,GRAS1003,O=C/C(=C\CCCC)/CC,1,0,5,2.7119,17.07,140.226
GRAS,GRAS1004,O=C1C(CC(=O)C=C1C)(C)C,2,0,0,1.5008,34.139999,152.19299
GRAS,GRAS1005,O=C1C(CCCC1C)(C)C,1,0,0,2.4017,17.07,140.226
GRAS,GRAS1006,O=C1CCC(C=C1)C(C)C,1,0,1,2.1777,17.07,138.20999
GRAS,GRAS1007,O=CC(C)c1ccccc1,1,0,2,1.989,17.07,134.17799
GRAS,GRAS1008,O=CC(CCCCCC)C,1,0,6,2.7918,17.07,142.24199
GRAS,GRAS1009,O=CC(CC\C=C(\C)/C)C,1,0,4,2.5678,17.07,140.226
GRAS,GRAS1010,O=CC1CC(=CCC1C)C,1,0,1,2.1777,17.07,138.20999
GRAS,GRAS1011,O=CC1CC(C=C(C1)C)C,1,0,1,2.1777,17.07,138.20999
GRAS,GRAS1012,O=CC1CCC(=CC1C)C,1,0,1,2.1777,17.07,138.20999
GRAS,GRAS1013,O=CCC(CC(C)(C)C)C,1,0,4,2.6477001,17.07,142.24199
GRAS,GRAS1014,O=CCCCCC(CC)C,1,0,6,2.7918,17.07,142.24199
GRAS,GRAS1015,O=CCCCCCCCC,1,0,7,2.9359,17.07,142.24199
GRAS,GRAS1016,O=CCCCC\C=C\CC,1,0,6,2.7119,17.07,140.226
GRAS,GRAS1017,O=CCC\C=C\CCCC,1,0,6,2.7119,17.07,140.226
GRAS,GRAS1018,O=CCCc1ccccc1,1,0,3,1.8180701,17.07,134.17799
GRAS,GRAS1019,O=CCc1ccc(cc1)C,1,0,2,1.73639,17.07,134.17799
GRAS,GRAS1020,O=C\C(=C\CCCCC)\C,1,0,5,2.7119,17.07,140.226
GRAS,GRAS1021,O=C\C=C\C=C\C=C\CC,1,0,4,2.2639,17.07,136.194
GRAS,GRAS1022,O=C\C=C\C=C\CCCC,1,0,5,2.4879,17.07,138.20999
GRAS,GRAS1023,O=C\C=C\CCCCCC,1,0,6,2.7119,17.07,140.226
GRAS,GRAS1024,O=C\C=C\CC\C=C\CC,1,0,5,2.4879,17.07,138.20999
GRAS,GRAS1025,O=C\C=C\c1ccccc1,1,0,2,1.8987,17.07,132.162
GRAS,GRAS1026,O=Cc1ccc(cc1)CC,1,0,2,2.06147,17.07,134.17799
GRAS,GRAS1027,O=Cc1ccc(cc1C)C,1,0,1,2.1159401,17.07,134.17799
GRAS,GRAS1028,OC(=O)C(=O)Cc1ccccc1,3,2,3,0.88277,54.369999,164.15999
GRAS,GRAS1029,OC(=O)C(N)Cc1ccccc1,3,3,3,0.64096999,63.32,165.192
GRAS,GRAS1030,OC(=O)C(NC(=O)CCC(N)C(O)=O)CC,6,6,8,-0.84210002,129.72,232.23599
GRAS,GRAS1031,OC(=O)CCC(CCCC)C,2,2,6,2.6775,37.299999,158.241
GRAS,GRAS1032,OC(=O)CCCCCCCC,2,2,7,2.8216,37.299999,158.241
GRAS,GRAS1033,OC(=O)CCc1ccccc1,2,2,3,1.70377,37.299999,150.177
GRAS,GRAS1034,OC(=O)\C=C\CCCCCC,2,2,6,2.5976,37.299999,156.22499
GRAS,GRAS1035,OC(=O)\C=C\c1ccccc1,2,2,2,1.7844,37.299999,148.161
GRAS,GRAS1036,OC(C)c1ccc(cc1)C,1,1,1,2.14382,20.23,136.194
GRAS,GRAS1037,OC(CC(C)C)CC(C)C,1,1,4,2.4395001,20.23,144.258
GRAS,GRAS1038,OC(CC)c1ccccc1,1,1,2,2.2255001,20.23,136.194
GRAS,GRAS1039,OC(CCCCCCC)C,1,1,6,2.7277,20.23,144.258
GRAS,GRAS1040,OC1(CCCC(C)(C)C1=O)C,2,1,0,1.5166,37.299999,156.22499
GRAS,GRAS1041,OC1CC(CC(C1)C)(C)C,1,1,0,2.1935,20.23,142.24199
GRAS,GRAS1042,OC1CC(CCC1C(=O)C)C,2,1,1,1.3724999,37.299999,156.22499
GRAS,GRAS1043,OC=1C(=O)CC(CC=1C)(C)C,2,1,0,2.2075,37.299999,154.209
GRAS,GRAS1044,OCC(C(=O)C)CCCCC,2,1,6,1.7642,37.299999,158.241
GRAS,GRAS1045,OCC(C)c1ccccc1,1,1,2,1.7824,20.23,136.194
GRAS,GRAS1046,OCC(CC\C=C(\C)/C)C,1,1,4,2.3612001,20.23,142.24199
GRAS,GRAS1047,OCC(CC\C=C(\C)/C)C,1,1,4,2.3612001,20.23,142.24199
GRAS,GRAS1048,OCCC(CC(C)(C)C)C,1,1,4,2.4410999,20.23,144.258
GRAS,GRAS1049,OCCCCCCCCC,1,1,7,2.7293,20.23,144.258
GRAS,GRAS1050,OCCCCC\C=C\CC,1,1,6,2.5053,20.23,142.24199
GRAS,GRAS1051,OCCCc1ccccc1,1,1,3,1.61147,20.23,136.194
GRAS,GRAS1052,OCC\C=C/CCCCC,1,1,6,2.5053,20.23,142.24199
GRAS,GRAS1053,OCC\C=C/C\C=C/CC,1,1,5,2.2813001,20.23,140.226
GRAS,GRAS1054,OCC\C=C\CCCCC,1,1,6,2.5053,20.23,142.24199
GRAS,GRAS1055,OCC\C=C\C\C=C\CC,1,1,5,2.2813001,20.23,140.226
GRAS,GRAS1056,OC\C=C\C=C\CCCC,1,1,5,2.2813001,20.23,140.226
GRAS,GRAS1057,OC\C=C\CCCCCC,1,1,6,2.5053,20.23,142.24199
GRAS,GRAS1058,OC\C=C\CC\C=C\CC,1,1,5,2.2813001,20.23,140.226
GRAS,GRAS1059,OC\C=C\c1ccccc1,1,1,2,1.6921,20.23,134.17799
GRAS,GRAS1060,Oc1c(C)c(ccc1C)C,1,1,0,2.3174601,20.23,136.194
GRAS,GRAS1061,Oc1c(cc(cc1C)C)C,1,1,0,2.3174601,20.23,136.194
GRAS,GRAS1062,Oc1ccc(cc1)CC(N)C(O)=O,4,4,3,0.34656999,83.550003,181.19099
GRAS,GRAS1063,Oc1ccc(cc1)CC=C,1,1,2,2.1206701,20.23,134.17799
GRAS,GRAS1064,Oc1ccc(cc1)CCC,1,1,2,2.3446701,20.23,136.194
GRAS,GRAS1065,Oc1ccc(cc1)\C=C/C,1,1,1,2.4252999,20.23,134.17799
GRAS,GRAS1066,Oc1ccc(cc1C(=O)C)C,2,1,1,1.9032201,37.299999,150.177
GRAS,GRAS1067,Oc1ccccc1C(C)C,1,1,1,2.5156,20.23,136.194
GRAS,GRAS1068,Oc1ccccc1C(OCC)=O,2,1,3,1.5689,46.529999,166.17599
GRAS,GRAS1069,Oc1ccccc1CCC,1,1,2,2.3446701,20.23,136.194
GRAS,GRAS1070,Oc1ccccc1COCC,2,1,3,2.1951001,29.459999,152.19299
GRAS,GRAS1071,Oc1ccccc1\C=C\C(O)=O,3,3,2,1.49,57.529999,164.15999
GRAS,GRAS1072,S(C(=O)C(C)C)C\C=C(\C)/C,1,0,4,2.8684001,17.07,172.29199
GRAS,GRAS1073,S(C(=O)CCCCC)CC=C,1,0,7,3.0125,17.07,172.29199
GRAS,GRAS1074,S(C(C(=O)C)C)c1ccoc1C,1,0,3,2.65762,30.209999,184.259
GRAS,GRAS1075,S(C(CC(OCC(C)C)=O)C)C,1,0,6,2.3271999,26.299999,190.30699
GRAS,GRAS1076,S(C(CC=O)C)c1ccoc1C,1,0,4,2.65762,30.209999,184.259
GRAS,GRAS1077,S(C(CCC)CCOC(=O)C)C,1,0,7,2.4712999,26.299999,190.30699
GRAS,GRAS1078,S(C/C(=C\C(CC)C)/C=O)C,1,0,5,2.5208001,17.07,172.29199
GRAS,GRAS1079,S(C/C(=C\CC(C)C)/C=O)C,1,0,5,2.5208001,17.07,172.29199
GRAS,GRAS1080,S(CCC(=O)CCCCC)C,1,0,7,2.8889,17.07,174.308
GRAS,GRAS1081,S(CCCCCCCC)C,0,0,7,3.7098999,0,160.325
GRAS,GRAS1082,S(Cc1occc1)CCC(OC)=O,1,0,6,2.3422999,39.439999,200.258
GRAS,GRAS1083,S1C(C)C(=NC1C(CC)C)C,1,0,2,2.9547999,12.36,171.308
GRAS,GRAS1084,S1C(C)C(=NC1CC(C)C)C,1,0,2,2.9547999,12.36,171.308
GRAS,GRAS1085,S1C(NC(SC1C)C)CC(C)C,1,1,2,3.1201999,12.03,205.39
GRAS,GRAS1086,S1C(NC(SC1CC(C)C)C)C,1,1,2,3.1201999,12.03,205.39
GRAS,GRAS1087,S1C(NC(SC1CC)CC)CC,1,1,3,3.2643001,12.03,205.39
GRAS,GRAS1088,S1C(SC(SC1(C)C)(C)C)(C)C,0,0,0,4.4078999,0,222.44101
GRAS,GRAS1089,S=C=NCCc1ccccc1,2,0,3,2.3318701,44.450001,163.244
GRAS,GRAS1090,SC(CCCC)CCOC(=O)C,1,0,7,2.4282,65.099998,190.30699
GRAS,GRAS1091,SCCCCCCCCCS,0,0,8,3.5767,77.599998,192.39101
GRAS,GRAS1092,n1c(C)c(ncc1CC)CC,2,0,2,1.90976,25.780001,150.22499
GRAS,GRAS1093,n1c(CC)c(ncc1C)CC,2,0,2,1.90976,25.780001,150.22499
GRAS,GRAS1094,n1c(CC)c(ncc1CC)C,2,0,2,1.90976,25.780001,150.22499
GRAS,GRAS1095,n1c2CCCc2nc(C)c1C,2,0,0,1.58208,25.780001,148.209
GRAS,GRAS1096,n1c2c(cccc2)ccc1,1,0,0,2.2348001,12.89,129.162
GRAS,GRAS1097,n1c2c(ncc1)cccc2C,2,0,0,1.93822,25.780001,144.177
GRAS,GRAS1098,n1c2c(ncc1C)C(CC2)C,2,0,0,1.83469,25.780001,148.209
GRAS,GRAS1099,n1c2c(ncc1C)CCC2C,2,0,0,1.83469,25.780001,148.209
GRAS,GRAS1100,n1cc(ccc1)CC(C)C,1,0,2,2.2800701,12.89,135.20999
GRAS,GRAS1101,n1cc2c(cccc2)cc1,1,0,0,2.2348001,12.89,129.162
GRAS,GRAS1102,n1ccccc1CC(C)C,1,0,2,2.2800701,12.89,135.20999
GRAS,GRAS1103,n1ccnc(C)c1CC(C)C,2,0,2,1.98349,25.780001,150.22499
GRAS,GRAS1104,o1c(C)c(nc1CC(C)C)C,1,0,2,2.4899099,26.030001,153.22499
GRAS,GRAS1105,o1c(ccc1C)C(CC=O)C,1,0,3,2.28052,30.209999,152.19299
GRAS,GRAS1106,o1c2c(cc1C)cccc2,0,0,0,2.74122,13.14,132.162
GRAS,GRAS1107,o1c2c(cc1C=O)cccc2,1,0,1,2.2453001,30.209999,146.14499
GRAS,GRAS1108,o1cccc1C(=O)CCCC,1,0,4,2.6524999,30.209999,152.19299
GRAS,GRAS1109,o1cccc1CCC(OCC)=O,1,0,5,1.77527,39.439999,168.192
GRAS,GRAS1110,o1cccc1CCCCC,0,0,4,3.01227,13.14,138.20999
GRAS,GRAS1111,o1cccc1Cc1occc1,0,0,2,2.4633701,26.280001,148.161
GRAS,GRAS1112,o1cccc1Cn1cccc1,0,0,2,2.3958001,18.07,147.177
GRAS,GRAS1113,o1cccc1\C=C(/CC)\C=O,1,0,3,2.2718999,30.209999,150.177
GRAS,GRAS1114,o1cccc1\C=C\C(OCC)=O,1,0,4,1.8559,39.439999,166.17599
GRAS,GRAS1115,s1c(C)c(nc1CC(C)C)C,1,0,2,2.95841,12.89,169.29199
GRAS,GRAS1116,s1cccc1CCCCC,0,0,4,3.4807701,0,154.27699
GRAS,GRAS1117,s1cnc(C)c1CCOC(=O)CC,2,0,5,1.94719,39.189999,199.274
GRAS,GRAS1118,C(=C\CCC(C=C)=C)(/C)\C,0,0,4,3.4749999,0,136.23799
GRAS,GRAS1119,C(=C\C\C=C(\C)/C)(/C=C)\C,0,0,3,3.4749999,0,136.23799
GRAS,GRAS1120,C12C(CC=C(C1)C)C2(C)C,0,0,0,2.9986999,0,136.23799
GRAS,GRAS1121,C12CC(CC1)C(=C)C2(C)C,0,0,0,2.9986999,0,136.23799
GRAS,GRAS1122,C12CC(CC=C1C)C2(C)C,0,0,0,2.9986999,0,136.23799
GRAS,GRAS1123,C12CC(CCC1=C)C2(C)C,0,0,0,2.9986999,0,136.23799
GRAS,GRAS1124,C1C=C(C=CC1C(C)C)C,0,0,1,3.1647999,0,136.23799
GRAS,GRAS1125,C1C=C(CC=C1C(C)C)C,0,0,1,3.3089001,0,136.23799
GRAS,GRAS1126,C1CC(=CC=C1C(C)C)C,0,0,1,3.3089001,0,136.23799
GRAS,GRAS1127,C1CC(=CCC1C(C)=C)C,0,0,1,3.3089001,0,136.23799
GRAS,GRAS1128,C1C\C(\CC=C1C)=C(/C)\C,0,0,0,3.4530001,0,136.23799
GRAS,GRAS1129,N(=C/CC(C)C)/CCC(C)C,1,0,5,3.1494,12.36,155.285
GRAS,GRAS1130,N(C(C)c1ccccc1)(C)C,1,0,2,2.4047,3.24,149.237
GRAS,GRAS1131,O(C(=O)C#CCCCCCC)C,1,0,7,2.133208,26.299999,168.23599
GRAS,GRAS1132,O(C(=O)C(C(=O)C)CCCC)CC,2,0,7,1.9449,43.369999,186.25099
GRAS,GRAS1133,O(C(=O)C(C)C)CCCCCC,1,0,7,2.7658999,26.299999,172.26799
GRAS,GRAS1134,O(C(=O)C(C)C)CC\C=C\CC,1,0,6,2.5418999,26.299999,170.252
GRAS,GRAS1135,O(C(=O)C(C)C)C\C=C\C=C\C,1,0,5,2.3178999,26.299999,168.23599
GRAS,GRAS1136,O(C(=O)C(CC)C)CC(CC)C,1,0,6,2.6217999,26.299999,172.26799
GRAS,GRAS1137,O(C(=O)C(CC)C)CCC(C)C,1,0,6,2.6217999,26.299999,172.26799
GRAS,GRAS1138,O(C(=O)C(CCCC)CC)CC,1,0,7,2.7658999,26.299999,172.26799
GRAS,GRAS1139,O(C(=O)C)C1(CCCCC1)C(=O)C,2,0,3,1.8414,43.369999,184.235
GRAS,GRAS1140,O(C(=O)C)CCCCCCCC,1,0,8,2.9100001,26.299999,172.26799
GRAS,GRAS1141,O(C(=O)C)CCCC\C=C/CC,1,0,7,2.6860001,26.299999,170.252
GRAS,GRAS1142,O(C(=O)C)CCc1ccccc1,1,0,4,1.79217,26.299999,164.20399
GRAS,GRAS1143,O(C(=O)C)C\C=C\CCCCC,1,0,7,2.6860001,26.299999,170.252
GRAS,GRAS1144,O(C(=O)C)c1ccc(cc1OC)C=O,3,0,4,1.433,52.599998,194.18599
GRAS,GRAS1145,O(C(=O)C1C2CC(C1)C=C2)CC,1,0,3,1.7617,26.299999,166.22
GRAS,GRAS1146,O(C(=O)CC(=O)C)CC\C=C/CC,2,0,7,1.865,43.369999,184.235
GRAS,GRAS1147,O(C(=O)CC(C)C)CC(CC)C,1,0,6,2.6217999,26.299999,172.26799
GRAS,GRAS1148,O(C(=O)CC(C)C)CCC(C)C,1,0,6,2.6217999,26.299999,172.26799
GRAS,GRAS1149,O(C(=O)CC(O)CCCCC)CC,2,1,8,1.8808,46.529999,188.267
GRAS,GRAS1150,O(C(=O)CC)c1ccccc1OC,2,0,4,2.0106001,35.529999,180.203
GRAS,GRAS1151,O(C(=O)CC1CCCCC1)CC,1,0,4,2.5199001,26.299999,170.252
GRAS,GRAS1152,O(C(=O)CCC(=O)C)CCC(C)C,2,0,7,1.9449,43.369999,186.25099
GRAS,GRAS1153,O(C(=O)CCC)C1CCCCC1,1,0,4,2.6624,26.299999,170.252
GRAS,GRAS1154,O(C(=O)CCC)C=1C(=O)CCC=1C,2,0,4,1.9665999,43.369999,182.21899
GRAS,GRAS1155,O(C(=O)CCC)CCCCCC,1,0,8,2.9100001,26.299999,172.26799
GRAS,GRAS1156,O(C(=O)CCC)CC\C=C\CC,1,0,7,2.6860001,26.299999,170.252
GRAS,GRAS1157,O(C(=O)CCC)C\C=C\C=C\C,1,0,6,2.4619999,26.299999,168.23599
GRAS,GRAS1158,O(C(=O)CCC)C\C=C\CCC,1,0,7,2.6860001,26.299999,170.252
GRAS,GRAS1159,O(C(=O)CCC)c1ccccc1,1,0,4,2.3921001,26.299999,164.20399
GRAS,GRAS1160,O(C(=O)CCCC(O)CCC)CC,2,1,8,1.8808,46.529999,188.267
GRAS,GRAS1161,O(C(=O)CCCCC)CC(C)C,1,0,7,2.7658999,26.299999,172.26799
GRAS,GRAS1162,O(C(=O)CCCCC)CCCC,1,0,8,2.9100001,26.299999,172.26799
GRAS,GRAS1163,O(C(=O)CCCCCC)CC=C,1,0,8,2.6860001,26.299999,170.252
GRAS,GRAS1164,O(C(=O)CCCCCC)CCC,1,0,8,2.9100001,26.299999,172.26799
GRAS,GRAS1165,O(C(=O)CCCCCCC)CC,1,0,8,2.9100001,26.299999,172.26799
GRAS,GRAS1166,O(C(=O)CCCCCCCC)C,1,0,8,2.9100001,26.299999,172.26799
GRAS,GRAS1167,O(C(=O)CC\C=C/CC=C)CC,1,0,7,2.4619999,26.299999,168.23599
GRAS,GRAS1168,O(C(=O)CC\C=C\CCC)CC,1,0,7,2.6860001,26.299999,170.252
GRAS,GRAS1169,O(C(=O)CCc1ccccc1)C,1,0,4,1.79217,26.299999,164.20399
GRAS,GRAS1170,O(C(=O)C\C=C/CCCC)CC,1,0,7,2.6860001,26.299999,170.252
GRAS,GRAS1171,O(C(=O)C\C=C\CCCC)CC,1,0,7,2.6860001,26.299999,170.252
GRAS,GRAS1172,O(C(=O)C\C=C\CCCCC)C,1,0,7,2.6860001,26.299999,170.252
GRAS,GRAS1173,O(C(=O)Cc1ccccc1)CC,1,0,4,1.79217,26.299999,164.20399
GRAS,GRAS1174,O(C(=O)\C=C\CCCCCC)C,1,0,7,2.6860001,26.299999,170.252
GRAS,GRAS1175,O(C(=O)\C=C\c1ccccc1)C,1,0,3,1.8728,26.299999,162.188
GRAS,GRAS1176,O(C(=O)c1ccccc1)C(C)C,1,0,3,2.2518001,26.299999,164.20399
GRAS,GRAS1177,O(C(=O)c1ccccc1)CCC,1,0,4,2.2534001,26.299999,164.20399
GRAS,GRAS1178,O(C(=O)c1ccccc1N(C)C)C,1,0,3,1.5391999,29.540001,179.21899
GRAS,GRAS1179,O(C(=O)c1ccccc1N)CC=C,1,1,4,1.6116,52.32,177.203
GRAS,GRAS1180,O(C(=O)c1ccccc1NC(=O)C)C,2,1,4,1.4316,55.400002,193.202
GRAS,GRAS1181,O(C(=O)c1ccccc1NC)CC,1,1,4,1.905,38.330002,179.21899
GRAS,GRAS1182,O(C(C)c1ccccc1)C(=O)C,1,0,3,2.4061999,26.299999,164.20399
GRAS,GRAS1183,O(C(CCCC(C=O)C)(C)C)C,2,0,6,2.4166999,26.299999,172.26799
GRAS,GRAS1184,O(C(CCCCC)C=C)C(=O)C,1,0,7,2.6844001,26.299999,170.252
GRAS,GRAS1185,O(C(CCCCC)CC)C(=O)C,1,0,7,2.9084001,26.299999,172.26799
GRAS,GRAS1186,O(C(CC\C=C(\C)/C)C)C(=O)C,1,0,5,2.6844001,26.299999,170.252
GRAS,GRAS1187,O(C(O)c1ccccc1)CC(O)CO,4,3,5,0.1428,69.919998,198.218
GRAS,GRAS1188,O(C(OC)CCCCCCC)C,2,0,8,2.9658,18.459999,174.284
GRAS,GRAS1189,O(C(OC)Cc1ccccc1)C,2,0,4,1.84797,18.459999,166.22
GRAS,GRAS1190,O(C(OCC(C)C)C)CC(C)C,2,0,6,2.6775999,18.459999,174.284
GRAS,GRAS1191,O(C(OCC)C)CC\C=C\CC,2,0,7,2.7418001,18.459999,172.26799
GRAS,GRAS1192,O(C)c1cc(cc(OC)c1O)CC,3,1,3,1.97177,38.689999,182.21899
GRAS,GRAS1193,O(C)c1cc(ccc1O)CCC,2,1,3,2.3532701,29.459999,166.22
GRAS,GRAS1194,O(C)c1cc(ccc1O)COCC,3,1,4,2.2037001,38.689999,182.21899
GRAS,GRAS1195,O(C)c1cc(ccc1O)\C=C\C,2,1,2,2.4339001,29.459999,164.20399
GRAS,GRAS1196,O(C)c1cc(ccc1OC)C=C,2,0,3,2.3468001,18.459999,164.20399
GRAS,GRAS1197,O(C)c1cc2c(nccc2)cc1,2,0,1,2.2434001,22.120001,159.188
GRAS,GRAS1198,O(C)c1ccc(cc1)C(OCC)=O,2,0,4,1.8719,35.529999,180.203
GRAS,GRAS1199,O(C)c1ccc(cc1)CC(=O)C,2,0,3,1.8266701,26.299999,164.20399
GRAS,GRAS1200,O(C)c1ccc(cc1)CCC,1,0,3,2.64767,9.2299995,150.22099
GRAS,GRAS1201,O(C)c1ccc(cc1)COC(=O)C,2,0,4,2.0246999,35.529999,180.203
GRAS,GRAS1202,O(C)c1ccc(cc1)\C=C\C,1,0,2,2.7283001,9.2299995,148.205
GRAS,GRAS1203,O(C)c1ccc(cc1)\C=C\C=O,2,0,3,1.9073,26.299999,162.188
GRAS,GRAS1204,O(C)c1cccc(CC=C)c1O,2,1,3,2.1292701,29.459999,164.20399
GRAS,GRAS1205,O(C)c1ccccc1\C=C\C=O,2,0,3,1.9073,26.299999,162.188
GRAS,GRAS1206,O(CC(CC)C)C(=O)\C=C(\C)/C,1,0,5,2.5418999,26.299999,170.252
GRAS,GRAS1207,O(CC)C(=O)\C=C\CCCCC,1,0,7,2.6860001,26.299999,170.252
GRAS,GRAS1208,O(CC)C(OCC)\C=C\CCC,2,0,7,2.7418001,18.459999,172.26799
GRAS,GRAS1209,O(CC)C1(OCC)CCCCC1,2,0,4,2.7198,18.459999,172.26799
GRAS,GRAS1210,O(CCCCCC)C(=O)\C=C\C,1,0,7,2.6860001,26.299999,170.252
GRAS,GRAS1211,O(CCCc1ccccc1)C=O,1,0,5,1.79217,26.299999,164.20399
GRAS,GRAS1212,O(CC\C=C\CC)C(=O)\C=C\C,1,0,6,2.4619999,26.299999,168.23599
GRAS,GRAS1213,O(C\C=C\c1ccccc1)C=O,1,0,4,1.8728,26.299999,162.188
GRAS,GRAS1214,O(Cc1ccc(cc1)C)C(=O)C,1,0,3,2.3245201,26.299999,164.20399
GRAS,GRAS1215,O(Cc1ccccc1)C(=O)CC,1,0,4,2.4061999,26.299999,164.20399
GRAS,GRAS1216,O1C(=CC=CC1=O)CCCCC,1,0,4,2.5636001,26.299999,166.22
GRAS,GRAS1217,O1C(C)(C)C(O)CCC1(C=C)C,2,1,1,1.881,29.459999,170.252
GRAS,GRAS1218,O1C(C)C(=O)C(OC(=O)CCC)=C1C,3,0,4,1.549,52.599998,198.218
GRAS,GRAS1219,O1C(C)C(OC1CCCCC)C,2,0,4,2.7165999,18.459999,172.26799
GRAS,GRAS1220,O1C(C1C(OC)=O)c1ccccc1,2,0,3,1.395,38.830002,178.187
GRAS,GRAS1221,O1C(C2CCC1(CC2)C)(C)C,1,0,0,2.7441001,9.2299995,154.25299
GRAS,GRAS1222,O1C(CC=CC1=O)CCCCC,1,0,4,2.4384,26.299999,168.23599
GRAS,GRAS1223,O1C(CCC(CC1=O)C)C(C)C,1,0,1,2.3742001,26.299999,170.252
GRAS,GRAS1224,O1C(CCC1/C(=C/C)/C)(C)C,1,0,1,2.9102001,9.2299995,154.25299
GRAS,GRAS1225,O1C(CCC1=O)CCCCCC,1,0,5,2.6624,26.299999,170.252
GRAS,GRAS1226,O1C(CCC1=O)CC\C=C\CC,1,0,4,2.4384,26.299999,168.23599
GRAS,GRAS1227,O1C(CCC1C(C)=C)(C=C)C,1,0,2,2.6861999,9.2299995,152.237
GRAS,GRAS1228,O1C(CCC1C(C=O)C)(C=C)C,2,0,3,1.9450999,26.299999,168.23599
GRAS,GRAS1229,O1C(CCCC1(C)C)(C=C)C,1,0,1,2.9102001,9.2299995,154.25299
GRAS,GRAS1230,O1C(CCCC1=O)CCCC=C,1,0,4,2.4384,26.299999,168.23599
GRAS,GRAS1231,O1C(CCCC1=O)CCCCC,1,0,4,2.6624,26.299999,170.252
GRAS,GRAS1232,O1C(CCCC1=O)CC\C=C\C,1,0,3,2.4384,26.299999,168.23599
GRAS,GRAS1233,O1C(CCCC1=O)C\C=C\CC,1,0,3,2.4384,26.299999,168.23599
GRAS,GRAS1234,O1C(CCCCC)C1\C=C\C=O,2,0,6,2.0892,29.6,168.23599
GRAS,GRAS1235,O1C(CCCCC1=O)CCCC,1,0,3,2.6624,26.299999,170.252
GRAS,GRAS1236,O1C(CCCCCCC)C1C=O,2,0,7,2.3132,29.6,170.252
GRAS,GRAS1237,O1C(CCOC1C)CCCCC,2,0,4,2.7182,18.459999,172.26799
GRAS,GRAS1238,O1C(COC1CCCCCC)C,2,0,5,2.7182,18.459999,172.26799
GRAS,GRAS1239,O1C(COC1CCCCCC)CO,3,1,6,1.6906,38.689999,188.267
GRAS,GRAS1240,O1C(COCC1=O)CCCCCC,2,0,5,1.8988,35.529999,186.25099
GRAS,GRAS1241,O1C(OCC1C)c1ccccc1,2,0,1,2.2160001,18.459999,164.20399
GRAS,GRAS1242,O1C2(CCC1(CC2)C)C(C)C,1,0,1,2.7441001,9.2299995,154.25299
GRAS,GRAS1243,O1C2=C(CCC(C2)C)C(C)C1=O,1,0,0,2.2534001,26.299999,166.22
GRAS,GRAS1244,O1C2=CC(CCC2=C(C)C1=O)C,1,0,0,2.1735001,26.299999,164.20399
GRAS,GRAS1245,O1C2C(=O)C(CCC12C)C(C)=C,2,0,1,1.6991,29.6,166.22
GRAS,GRAS1246,O1C2C(CCC(=C2)C)C(C)C1=O,1,0,0,1.9042,26.299999,166.22
GRAS,GRAS1247,O1C2C(CCC(C2)C)C(C)C1=O,1,0,0,1.9841,26.299999,168.23599
GRAS,GRAS1248,O1C2CC(CC(=O)C12C)C(C)=C,2,0,1,1.6991,29.6,166.22
GRAS,GRAS1249,O1C2CC(CCC12C)C(C)=C,1,0,1,2.5201001,12.53,152.237
GRAS,GRAS1250,O1C=CC(=O)C(OC(=O)C(C)C)=C1C,2,0,3,1.5301,52.599998,196.202
GRAS,GRAS1251,O1CC(C2C1C=C(CC2)C)C,1,0,0,2.3776,9.2299995,152.237
GRAS,GRAS1252,O1CC(OCC1CCCCCC)=O,2,0,5,1.8988,35.529999,186.25099
GRAS,GRAS1253,O1CC1C(O)(CC\C=C(\C)/C)C,2,1,4,1.8825999,32.759998,170.252
GRAS,GRAS1254,O1CC=C(CC1\C=C(\C)/C)C,1,0,1,2.6877999,9.2299995,152.237
GRAS,GRAS1255,O1CCC(CC1\C=C(\C)/C)C,1,0,1,2.7677,9.2299995,154.25299
GRAS,GRAS1256,O1CCCOC1(CCC(OCC)=O)C,3,0,5,1.4828,44.759998,202.25
GRAS,GRAS1257,O1c2c(C3C(C3)C1=O)cccc2,1,0,0,1.7091,26.299999,160.172
GRAS,GRAS1258,O1c2c(cc(cc2)C)C=CC1=O,1,0,0,1.92722,26.299999,160.172
GRAS,GRAS1259,O1c2c(ccc(c2)C)C(C)C1=O,1,0,0,2.01752,26.299999,162.188
GRAS,GRAS1260,O1c2cc(ccc2OC1)COC(=O)C,3,0,3,1.7448,44.759998,194.18599
GRAS,GRAS1261,O=C(C(C(=O)C)C)CCCCC,2,0,6,2.3608999,34.139999,170.252
GRAS,GRAS1262,O=C(C)C1(CCC(=CC1)C)C,1,0,1,2.7119,17.07,152.237
GRAS,GRAS1263,O=C(C)c1cc(ncc1)C(C)=C,2,0,2,2.3173001,29.959999,161.20399
GRAS,GRAS1264,O=C(C)c1ccc(cc1C)C,1,0,1,2.5060401,17.07,148.205
GRAS,GRAS1265,O=C(C)c1nccc(c1)C(C)=C,2,0,2,2.3173001,29.959999,161.20399
GRAS,GRAS1266,O=C(C)c1nccc(c1)C(C)C,2,0,2,2.4075999,29.959999,163.22
GRAS,GRAS1267,O=C(CCCCCCC)CC,1,0,7,3.326,17.07,156.269
GRAS,GRAS1268,O=C(CCCCCCC=C)C,1,0,7,3.102,17.07,154.25299
GRAS,GRAS1269,O=C(CCCCCCCC)C,1,0,7,3.326,17.07,156.269
GRAS,GRAS1270,O=C(NC)C(C(C)C)(C(C)C)C,1,1,4,2.0506999,29.1,171.284
GRAS,GRAS1271,O=C(\C=C\CCCCCC)C,1,0,6,3.102,17.07,154.25299
GRAS,GRAS1272,O=C(\C=C\c1ccccc1)C,1,0,2,2.2888,17.07,146.189
GRAS,GRAS1273,O=C/1CC(CC\C\1=C(/C)\C)C,1,0,0,2.7119,17.07,152.237
GRAS,GRAS1274,O=C/C(=C\CC(C)C)/C(C)C,1,0,4,2.8138001,17.07,154.25299
GRAS,GRAS1275,O=C1/C(/CCC=C1C)=C(/C)\C,1,0,0,2.632,17.07,150.22099
GRAS,GRAS1276,O=C1C(C2CC1(CC2)C)(C)C,1,0,0,2.4017,17.07,152.237
GRAS,GRAS1277,O=C1C2CC(C2(C)C)C(=C1)C,1,0,0,2.1777,17.07,150.22099
GRAS,GRAS1278,O=C1C=C(CCC1C(C)C)C,1,0,1,2.5678,17.07,152.237
GRAS,GRAS1279,O=C1CC(CC(=C1)C)CCC,1,0,2,2.7119,17.07,152.237
GRAS,GRAS1280,O=C1CC(CC=C1C)C(C)=C,1,0,1,2.4879,17.07,150.22099
GRAS,GRAS1281,O=C1CC(CCC1C(C)=C)C,1,0,1,2.5678,17.07,152.237
GRAS,GRAS1282,O=C1CC(CCC1C(C)C)C,1,0,1,2.6477001,17.07,154.25299
GRAS,GRAS1283,O=C1CC(CCC1C)C(C)=C,1,0,1,2.5678,17.07,152.237
GRAS,GRAS1284,O=C1CC(CCC1C)C(C)C,1,0,1,2.6477001,17.07,154.25299
GRAS,GRAS1285,O=C1CC2CC(C1C)C2(C)C,1,0,0,2.2576001,17.07,152.237
GRAS,GRAS1286,O=C1CC2CCC1(C)C2(C)C,1,0,0,2.4017,17.07,152.237
GRAS,GRAS1287,O=C1CCCC1C1CCCC1,1,0,1,2.5458,17.07,152.237
GRAS,GRAS1288,O=C1CCCC1C\C=C\CC,1,0,3,2.7119,17.07,152.237
GRAS,GRAS1289,O=C1CCCCC1C(CC)C,1,0,2,2.7918,17.07,154.25299
GRAS,GRAS1290,O=CC(C)C1CCC(=CC1)C,1,0,2,2.5678,17.07,152.237
GRAS,GRAS1291,O=CC(C)c1ccc(cc1)C,1,0,2,2.29742,17.07,148.205
GRAS,GRAS1292,O=CC(CCCC(CC)C)C,1,0,6,3.0378001,17.07,156.269
GRAS,GRAS1293,O=CC1C(CCC1C)C(C)=C,1,0,2,2.4237001,17.07,152.237
GRAS,GRAS1294,O=CC1CCC(CC1)C(C)=C,1,0,2,2.5678,17.07,152.237
GRAS,GRAS1295,O=CC=1C(CC=CC=1C)(C)C,1,0,1,2.4879,17.07,150.22099
GRAS,GRAS1296,O=CC=1C(CCCC=1C)(C)C,1,0,1,2.7119,17.07,152.237
GRAS,GRAS1297,O=CC=1C2CC(CC=1)C2(C)C,1,0,1,2.1777,17.07,150.22099
GRAS,GRAS1298,O=CC=1CCC(=CC=1)C(C)C,1,0,2,2.4879,17.07,150.22099
GRAS,GRAS1299,O=CC=1CCC(CC=1)C(C)=C,1,0,2,2.4879,17.07,150.22099
GRAS,GRAS1300,O=CCC(CCCC(C)C)C,1,0,6,3.0378001,17.07,156.269
GRAS,GRAS1301,O=CCC(CC\C=C(\C)/C)C,1,0,5,2.9579,17.07,154.25299
GRAS,GRAS1302,O=CCC1CC=C(C)C1(C)C,1,0,2,2.5678,17.07,152.237
GRAS,GRAS1303,O=CCCC(CCCC)CC,1,0,7,3.1819,17.07,156.269
GRAS,GRAS1304,O=CCCCCCCC(C)C,1,0,7,3.1819,17.07,156.269
GRAS,GRAS1305,O=CCCCCCCCC=C,1,0,8,3.102,17.07,154.25299
GRAS,GRAS1306,O=CCCCCCCCCC,1,0,8,3.326,17.07,156.269
GRAS,GRAS1307,O=CCC\C=C\CCCCC,1,0,7,3.102,17.07,154.25299
GRAS,GRAS1308,O=C\C(=C/C)\c1ccccc1,1,0,2,2.2888,17.07,146.189
GRAS,GRAS1309,O=C\C(=C\c1ccccc1)\C,1,0,2,2.2888,17.07,146.189
GRAS,GRAS1310,O=C\C=C(\CC\C=C(\C)/C)/C,1,0,4,2.878,17.07,152.237
GRAS,GRAS1311,O=C\C=C\C=C\CCCCC,1,0,6,2.878,17.07,152.237
GRAS,GRAS1312,O=C\C=C\CCCCCCC,1,0,7,3.102,17.07,154.25299
GRAS,GRAS1313,O=C\C=C\c1ccc(cc1)C,1,0,2,2.2071199,17.07,146.189
GRAS,GRAS1314,O=Cc1ccc(cc1)C(C)C,1,0,2,2.6224999,17.07,148.205
GRAS,GRAS1315,OC(=O)C(NC(=O)CCC(N)C(O)=O)CCC,6,6,9,-0.45199999,129.72,246.263
GRAS,GRAS1316,OC(=O)CC(C(C)=C)CCC(=O)C,3,2,6,2.0225999,54.369999,184.235
GRAS,GRAS1317,OC(=O)CC(CC\C=C(\C)/C)C,2,2,5,2.8436,37.299999,170.252
GRAS,GRAS1318,OC(=O)CCC(CCCC)CC,2,2,7,3.0676,37.299999,172.26799
GRAS,GRAS1319,OC(=O)CCC(CCCCC)C,2,2,7,3.0676,37.299999,172.26799
GRAS,GRAS1320,OC(=O)CCCC(=O)CCCCC,3,2,8,2.3907001,54.369999,186.25099
GRAS,GRAS1321,OC(=O)CCCCCCCC=C,2,2,8,2.9877,37.299999,170.252
GRAS,GRAS1322,OC(=O)CCCCCCCCC,2,2,8,3.2117,37.299999,172.26799
GRAS,GRAS1323,OC(=O)CCCCC\C=C\CC,2,2,7,2.9877,37.299999,170.252
GRAS,GRAS1324,OC(=O)CC\C=C\CCCCC,2,2,7,2.9877,37.299999,170.252
GRAS,GRAS1325,OC(=O)\C=C(\CC\C=C(\C)/C)/C,2,2,4,2.7637,37.299999,168.23599
GRAS,GRAS1326,OC(=O)\C=C\CCCCCCC,2,2,7,2.9877,37.299999,170.252
GRAS,GRAS1327,OC(C(=O)CCCCC)(C(=O)C)C,3,1,6,1.4758,54.369999,186.25099
GRAS,GRAS1328,OC(C)(C)C1CCC(=CC1)C,1,1,1,2.5037,20.23,154.25299
GRAS,GRAS1329,OC(C)(C)c1ccc(cc1)C,1,1,1,2.53392,20.23,150.22099
GRAS,GRAS1330,OC(C=C)(C\C=C\C(C)=C)C,1,1,4,2.4458001,20.23,152.237
GRAS,GRAS1331,OC(CCCC(C)C)(CC)C,1,1,5,2.9737,20.23,158.285
GRAS,GRAS1332,OC(CCCC(CC=O)C)(C)C,2,1,6,2.1526999,37.299999,172.26799
GRAS,GRAS1333,OC(CCCC(CCO)C)(C)C,2,2,6,1.9461,40.459999,174.284
GRAS,GRAS1334,OC(CCCCCCC)C=C,1,1,7,2.8938,20.23,156.269
GRAS,GRAS1335,OC(CCCCCCC)CC,1,1,7,3.1178,20.23,158.285
GRAS,GRAS1336,OC(CC\C=C(\C)/C)(C=C)C,1,1,4,2.6698,20.23,154.25299
GRAS,GRAS1337,OC(CCc1ccccc1)C,1,1,3,1.99997,20.23,150.22099
GRAS,GRAS1338,OC(Cc1ccccc1)(C)C,1,1,2,1.99997,20.23,150.22099
GRAS,GRAS1339,OC(Cc1ccccc1)C(=O)C,2,1,3,1.17897,37.299999,164.20399
GRAS,GRAS1340,OC(\C=C\c1ccccc1)C,1,1,2,2.0806,20.23,148.205
GRAS,GRAS1341,OC1(C2CC2(CC1)C(C)C)C,1,1,1,2.1935,20.23,154.25299
GRAS,GRAS1342,OC1(CCC(=CC1)C(C)C)C,1,1,1,2.5037,20.23,154.25299
GRAS,GRAS1343,OC1(CCC(=CC1)C)C(C)C,1,1,1,2.5037,20.23,154.25299
GRAS,GRAS1344,OC1(CCC(C=C1)C(C)=C)C,1,1,1,2.2797,20.23,152.237
GRAS,GRAS1345,OC1(CCC(CC1)C(C)=C)C,1,1,1,2.5037,20.23,154.25299
GRAS,GRAS1346,OC1(CCC(CC1O)C(C)=C)C,2,2,1,1.4744999,40.459999,170.252
GRAS,GRAS1347,OC1C(C2CC1(CC2)C)(C)C,1,1,0,2.1935,20.23,154.25299
GRAS,GRAS1348,OC1C2CC(C2(C)C)C(=C1)C,1,1,0,1.9694999,20.23,152.237
GRAS,GRAS1349,OC1C=C(CCC1C(C)C)C,1,1,1,2.3596001,20.23,154.25299
GRAS,GRAS1350,OC1CC(CC=C1C)C(C)=C,1,1,1,2.2797,20.23,152.237
GRAS,GRAS1351,OC1CC(CCC1C(C)=C)C,1,1,1,2.3596001,20.23,154.25299
GRAS,GRAS1352,OC1CC(CCC1C(C)C)C,1,1,1,2.4395001,20.23,156.269
GRAS,GRAS1353,OC1CC(CCC1C(O)(C)C)C,2,2,1,1.5544,40.459999,172.26799
GRAS,GRAS1354,OC1CC(CCC1C)C(C)=C,1,1,1,2.3596001,20.23,154.25299
GRAS,GRAS1355,OC1CC(CCC1C)C(C)C,1,1,1,2.4395001,20.23,156.269
GRAS,GRAS1356,OC1CC2(C(C2)C1C)C(C)C,1,1,1,2.0494001,20.23,154.25299
GRAS,GRAS1357,OC1CC2CC(C1=C)C2(C)C,1,1,0,1.9694999,20.23,152.237
GRAS,GRAS1358,OC1CC2CCC1(C)C2(C)C,1,1,0,2.1935,20.23,154.25299
GRAS,GRAS1359,OC1CCC(CC1)C(C)(C)C,1,1,1,2.5836,20.23,156.269
GRAS,GRAS1360,OC=1C(=O)C(CCC=1C)C(C)C,2,1,1,2.4535,37.299999,168.23599
GRAS,GRAS1361,OC=1CC(CC(=O)C=1C)C(C)=C,2,2,1,2.3736,37.299999,166.22
GRAS,GRAS1362,OCC(=C)C1CCC(=CC1)C,1,1,2,2.2813001,20.23,152.237
GRAS,GRAS1363,OCC(C)C1CCC(=CC1)C,1,1,2,2.3612001,20.23,154.25299
GRAS,GRAS1364,OCC1CCC(CC1)C(C)C,1,1,2,2.4410999,20.23,156.269
GRAS,GRAS1365,OCC=1C2CC(CC=1)C2(C)C,1,1,1,1.9711,20.23,152.237
GRAS,GRAS1366,OCC=1CCC(CC=1)C(C)=C,1,1,2,2.2813001,20.23,152.237
GRAS,GRAS1367,OCCC(CCCC(C)=C)C,1,1,6,2.7513001,20.23,156.269
GRAS,GRAS1368,OCCC(CCCC(C)C)C,1,1,6,2.8311999,20.23,158.285
GRAS,GRAS1369,OCCC(CC\C=C(\C)/C)C,1,1,5,2.7513001,20.23,156.269
GRAS,GRAS1370,OCCC1CC=C(C)C1(C)C,1,1,2,2.3612001,20.23,154.25299
GRAS,GRAS1371,OCCCCCCCCCC,1,1,8,3.1194,20.23,158.285
GRAS,GRAS1372,OCCC\C=C/CCCCC,1,1,7,2.8954,20.23,156.269
GRAS,GRAS1373,OC\C=C(\CC\C=C(\C)/C)/C,1,1,4,2.6714001,20.23,154.25299
GRAS,GRAS1374,OC\C=C\C=C\CCCCC,1,1,6,2.6714001,20.23,154.25299
GRAS,GRAS1375,OC\C=C\CCCCCCC,1,1,7,2.8954,20.23,156.269
GRAS,GRAS1376,OCc1ccc(cc1)C(C)C,1,1,2,2.5687001,20.23,150.22099
GRAS,GRAS1377,Oc1c(O)cc(cc1O)C(OCCC)=O,4,3,4,1.3702,86.989998,212.20099
GRAS,GRAS1378,Oc1cc(ccc1C)C(C)C,1,1,1,2.8240199,20.23,150.22099
GRAS,GRAS1379,Oc1ccc(cc1)C(C)(C)C,1,1,1,2.6896999,20.23,150.22099
GRAS,GRAS1380,Oc1ccc(cc1)C(OCCC)=O,2,1,4,1.959,46.529999,180.203
GRAS,GRAS1381,Oc1ccc(cc1)CCC(=O)C,2,1,3,1.91377,37.299999,164.20399
GRAS,GRAS1382,P(OCC1OC(n2c3N=C(NC(=O)c3nc2)N)C(O)C1O)(O)(O)=O,10,7,4,-3.6735001,201.75,363.22299
GRAS,GRAS1383,P(OCC1OC(n2c3N=CNC(=O)c3nc2)C(O)C1O)(O)(O)=O,10,6,4,-2.9598999,175.73,348.20801
GRAS,GRAS1384,S(C(=O)CC(C)C)C\C=C(\C)/C,1,0,5,3.2585001,17.07,186.319
GRAS,GRAS1385,S(C(CCC)CCOC)C(OCC)=O,2,0,9,3.0813,35.529999,220.33299
GRAS,GRAS1386,S(CCCOC(=O)CCCCC)C,1,0,9,2.8629999,26.299999,204.334
GRAS,GRAS1387,S(Cc1occc1)C(CC(=O)C)C,1,0,5,3.1468,30.209999,198.286
GRAS,GRAS1388,S(Cc1occc1)CCC(OCC)=O,1,0,7,2.7323999,39.439999,214.285
GRAS,GRAS1389,S(Cc1occc1)Cc1occc1,0,0,4,3.8388,26.280001,194.254
GRAS,GRAS1390,S(Cc1occc1)c1nc(cnc1)C,2,0,3,2.9367199,38.919998,206.269
GRAS,GRAS1391,S(Cc1occc1)c1ncc(nc1)C,2,0,3,2.9367199,38.919998,206.269
GRAS,GRAS1392,S(Cc1occc1)c1nccnc1C,2,0,3,2.9367199,38.919998,206.269
GRAS,GRAS1393,S(SCCC(C)C)CCC(C)C,0,0,7,4.46,0,206.418
GRAS,GRAS1394,S(SCc1occc1)Cc1occc1,0,0,5,4.487,26.280001,226.32001
GRAS,GRAS1395,S(SCc1occc1)c1ccoc1C,0,0,4,4.3879199,26.280001,226.32001
GRAS,GRAS1396,S(SSCCC(C)C)CCC(C)C,0,0,8,5.1082001,0,238.48401
GRAS,GRAS1397,S(SSSc1ccoc1C)c1ccoc1C,0,0,5,5.5852399,26.280001,290.452
GRAS,GRAS1398,S(Sc1ccoc1C)C1CCOC1C,1,0,3,3.5057199,22.370001,230.35201
GRAS,GRAS1399,S(Sc1ccoc1C)c1ccoc1C,0,0,3,4.2888398,26.280001,226.32001
GRAS,GRAS1400,S1C(CC)C(N=C1CC(C)C)C,1,0,3,3.3448999,12.36,185.33499
GRAS,GRAS1401,S1C(CC)C(N=C1CCCC)C,1,0,4,3.4890001,12.36,185.33499
GRAS,GRAS1402,S1C2(SC3CCOC13C)CCOC2C,2,0,0,2.4765999,18.459999,232.368
GRAS,GRAS1403,S1C2CC(CCC2C)C1(C)C,0,0,0,3.3166001,0,170.31999
GRAS,GRAS1404,S1CC(S)CSC1c1ccccc1,0,0,1,3.5590999,38.799999,228.40401
GRAS,GRAS1405,SC(C)(C)C1CCC(=CC1)C,0,0,1,3.4412,38.799999,170.31999
GRAS,GRAS1406,SC(C)(C)C1CCC(CC1=O)C,1,0,1,2.7000999,55.869999,186.319
GRAS,GRAS1407,SC(CC(OCCCCCC)=O)C,1,0,8,2.8183,65.099998,204.334
GRAS,GRAS1408,SC(CCC)CCOC(=O)CCC,1,0,8,2.8183,65.099998,204.334
GRAS,GRAS1409,SC(CCOC(=O)CC(C)C)(C)C,1,0,6,2.6742001,65.099998,204.334
GRAS,GRAS1410,SC(OC(=O)C)CC(C(=O)C)CCC,2,0,7,2.2007999,82.169998,218.317
GRAS,GRAS1411,SC1(C2CC(CC1)C2(C)C)C,0,0,0,3.131,38.799999,170.31999
GRAS,GRAS1412,SC1(CC(=O)C(CC1)C(C)C)C,1,0,1,2.7000999,55.869999,186.319
GRAS,GRAS1413,SC\C=C(\CC\C=C(\C)/C)/C,0,0,4,3.6089001,38.799999,170.31999
GRAS,GRAS1414,Sc1cc2c(cc1)cccc2,0,0,0,3.1285,38.799999,160.24001
GRAS,GRAS1415,c1cc(ccc1C(C)=C)C,0,0,1,3.02812,0,132.20599
GRAS,GRAS1416,c1cc(ccc1C(C)C)C,0,0,1,3.1184199,0,134.222
GRAS,GRAS1417,n1c(C)c(ncc1C)CC(C)C,2,0,2,2.2919099,25.780001,164.252
GRAS,GRAS1418,n1c(CC(C)C)c(ncc1C)C,2,0,2,2.2919099,25.780001,164.252
GRAS,GRAS1419,n1c2c(cc(cc2)C)ccc1,1,0,0,2.54322,12.89,143.189
GRAS,GRAS1420,n1ccccc1CCCCC,1,0,4,2.81427,12.89,149.237
GRAS,GRAS1421,o1c2c(cccc2)c(C)c1C,0,0,0,3.0496399,13.14,146.189
GRAS,GRAS1422,o1cc(c2CC(CCc12)C)C,0,0,0,2.71276,13.14,150.22099
GRAS,GRAS1423,o1ccc(C)c1C\C=C(\C)/C,0,0,2,3.0966899,13.14,150.22099
GRAS,GRAS1424,o1cccc1C(=O)CCCCC,1,0,5,3.0425999,30.209999,166.22
GRAS,GRAS1425,o1cccc1C(OCCCCC)=O,1,0,6,2.6266,39.439999,182.21899
GRAS,GRAS1426,o1cccc1COC(=O)CC(C)C,1,0,5,2.6352999,39.439999,182.21899
GRAS,GRAS1427,o1cccc1COC(=O)CCCC,1,0,6,2.7794001,39.439999,182.21899
GRAS,GRAS1428,o1cccc1COCc1occc1,1,0,4,3.1222,35.509998,178.187
GRAS,GRAS1429,o1cccc1\C=C\C(OCCC)=O,1,0,5,2.2460001,39.439999,180.203
GRAS,GRAS1430,s1cccc1CCCCCC,0,0,5,3.8708701,0,168.304
GRAS,GRAS1431,s1cnc(C)c1CCOC(=O)C(C)C,2,0,5,2.1931901,39.189999,213.30099
GRAS,GRAS1432,s1cnc(C)c1CCOC(=O)CCC,2,0,6,2.33729,39.189999,213.30099
GRAS,GRAS1433,C(=C\C=C\C=C)/CCCCC,0,0,6,3.8650999,0,150.265
GRAS,GRAS1434,C(=C\C=C\C=C\C=C)/CCC,0,0,5,3.6410999,0,148.24899
GRAS,GRAS1435,O(C(=O)C#CCCCCCC)CC,1,0,8,2.523308,26.299999,182.263
GRAS,GRAS1436,O(C(=O)C(C)C)CCCCCCC,1,0,8,3.1559999,26.299999,186.295
GRAS,GRAS1437,O(C(=O)C(C)C)CC\C=C\CCC,1,0,7,2.9319999,26.299999,184.27899
GRAS,GRAS1438,O(C(=O)C(C)C)c1ccc(cc1)C,1,0,3,2.5564201,26.299999,178.231
GRAS,GRAS1439,O(C(=O)C(C)C)c1ccccc1OC,2,0,4,2.2565999,35.529999,194.23
GRAS,GRAS1440,O(C(=O)C(CC)C)CCCCCC,1,0,8,3.1559999,26.299999,186.295
GRAS,GRAS1441,O(C(=O)C(CC)C)CC\C=C\CC,1,0,7,2.9319999,26.299999,184.27899
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GRAS,GRAS1443,O(C(=O)C(O)C)c1ccc(cc1OC)C=O,4,1,5,0.79390001,72.830002,224.21199
GRAS,GRAS1444,O(C(=O)C(O)Cc1ccccc1)CC,2,1,5,1.15307,46.529999,194.23
GRAS,GRAS1445,O(C(=O)C)C1CC(CC(C1)C)(C)C,1,0,2,2.7643001,26.299999,184.27899
GRAS,GRAS1446,O(C(=O)C)CCC(O)CCCCCC,2,1,9,2.2709,46.529999,202.29399
GRAS,GRAS1447,O(C(=O)C)CCCCCCCCC,1,0,9,3.3001001,26.299999,186.295
GRAS,GRAS1448,O(C(=O)C)CCCCC\C=C/CC,1,0,8,3.0761001,26.299999,184.27899
GRAS,GRAS1449,O(C(=O)C)CCCc1ccccc1,1,0,5,2.1822701,26.299999,178.231
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GRAS,GRAS1453,O(C(=O)C)C\C=C\CCCCCC,1,0,8,3.0761001,26.299999,184.27899
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GRAS,GRAS1462,O(C(=O)CC(C)C)C\C=C\CCC,1,0,7,2.9319999,26.299999,184.27899
GRAS,GRAS1463,O(C(=O)CC(CC\C=C(\C)/C)C)C,1,0,6,2.9319999,26.299999,184.27899
GRAS,GRAS1464,O(C(=O)CC)CCCCCCCC,1,0,9,3.3001001,26.299999,186.295
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GRAS,GRAS1466,O(C(=O)CC)CC\C=C/CCCC,1,0,8,3.0761001,26.299999,184.27899
GRAS,GRAS1467,O(C(=O)CC)CCc1ccccc1,1,0,5,2.1822701,26.299999,178.231
GRAS,GRAS1468,O(C(=O)CC1CCCCC1)CC=C,1,0,5,2.6860001,26.299999,182.263
GRAS,GRAS1469,O(C(=O)CCC)CCCCCCC,1,0,9,3.3001001,26.299999,186.295
GRAS,GRAS1470,O(C(=O)CCC)c1ccccc1C,1,0,4,2.70052,26.299999,178.231
GRAS,GRAS1471,O(C(=O)CCC)c1ccccc1OC,2,0,5,2.4007001,35.529999,194.23
GRAS,GRAS1472,O(C(=O)CCC1CCCCC1)CC,1,0,5,2.9100001,26.299999,184.27899
GRAS,GRAS1473,O(C(=O)CCCC)CC\C=C\CC,1,0,8,3.0761001,26.299999,184.27899
GRAS,GRAS1474,O(C(=O)CCCC)C\C=C\CCC,1,0,8,3.0761001,26.299999,184.27899
GRAS,GRAS1475,O(C(=O)CCCCC)CCC(C)C,1,0,8,3.1559999,26.299999,186.295
GRAS,GRAS1476,O(C(=O)CCCCC)CCCCC,1,0,9,3.3001001,26.299999,186.295
GRAS,GRAS1477,O(C(=O)CCCCC)C\C=C(\C)/C,1,0,7,3.0761001,26.299999,184.27899
GRAS,GRAS1478,O(C(=O)CCCCC)C\C=C\CC,1,0,8,3.0761001,26.299999,184.27899
GRAS,GRAS1479,O(C(=O)CCCCCC)CC(C)C,1,0,8,3.1559999,26.299999,186.295
GRAS,GRAS1480,O(C(=O)CCCCCC)CCCC,1,0,9,3.3001001,26.299999,186.295
GRAS,GRAS1481,O(C(=O)CCCCCCC)CC=C,1,0,9,3.0761001,26.299999,184.27899
GRAS,GRAS1482,O(C(=O)CCCCCCCC)CC,1,0,9,3.3001001,26.299999,186.295
GRAS,GRAS1483,O(C(=O)CCCc1ccccc1)C,1,0,5,2.1822701,26.299999,178.231
GRAS,GRAS1484,O(C(=O)CCc1ccccc1)CC,1,0,5,2.1822701,26.299999,178.231
GRAS,GRAS1485,O(C(=O)Cc1ccccc1)CC=C,1,0,5,1.95827,26.299999,176.215
GRAS,GRAS1486,O(C(=O)Cc1ccccc1)CCC,1,0,5,2.1822701,26.299999,178.231
GRAS,GRAS1487,O(C(=O)\C=C\C=C\CCCCC)C,1,0,7,2.8520999,26.299999,182.263
GRAS,GRAS1488,O(C(=O)c1ccccc1)CC(C)C,1,0,4,2.4993999,26.299999,178.231
GRAS,GRAS1489,O(C(=O)c1ccccc1N)CC(C)C,1,1,4,2.0816,52.32,193.246
GRAS,GRAS1490,O(C(=O)c1ccccc1N)CCCC,1,1,5,2.2256999,52.32,193.246
GRAS,GRAS1491,O(C(=O)c1ccccc1NCC)CC,1,1,5,2.2951,38.330002,193.246
GRAS,GRAS1492,O(C(C(OCCCC)=O)C)C(=O)CCC,2,0,9,2.0615001,52.599998,216.27699
GRAS,GRAS1493,O(C(C)(C)C1CCC(=CC1)C)C=O,1,0,3,2.6844001,26.299999,182.263
GRAS,GRAS1494,O(C(C)C)C(=O)Cc1ccccc1,1,0,4,2.18067,26.299999,178.231
GRAS,GRAS1495,O(C(C)c1ccccc1)C(=O)CC,1,0,4,2.7962999,26.299999,178.231
GRAS,GRAS1496,O(C(CCC)C)C(=O)C(CCC)C,1,0,7,3.1544001,26.299999,186.295
GRAS,GRAS1497,O(C(CCCC(C=C)=C)(C)C)C,1,0,6,3.3239,9.2299995,168.28
GRAS,GRAS1498,O(C(CCCCC)C)C(=O)CCC,1,0,8,3.2985001,26.299999,186.295
GRAS,GRAS1499,O(C(CCCCC)CC(OC)=O)C(=O)C,2,0,9,2.0615001,52.599998,216.27699
GRAS,GRAS1500,O(C(CCCCCC)CC)C(=O)C,1,0,8,3.2985001,26.299999,186.295
GRAS,GRAS1501,O(C(CC\C=C(\C)/C)(C=C)C)C=O,1,0,6,2.8505001,26.299999,182.263
GRAS,GRAS1502,O(C(COC(=O)CCC)C)C(=O)CCC,2,0,9,2.0615001,52.599998,216.27699
GRAS,GRAS1503,O(C(COC(OCC)C)C)C(OCC)C,4,0,9,2.1731,36.919998,220.30899
GRAS,GRAS1504,O(C(Cc1ccccc1)(C)C)C=O,1,0,4,2.18067,26.299999,178.231
GRAS,GRAS1505,O(C(OC)C(C)c1ccccc1)C,2,0,4,2.4089999,18.459999,180.24699
GRAS,GRAS1506,O(C(OC)CCCCCCCC)C,2,0,9,3.3559,18.459999,188.31099
GRAS,GRAS1507,O(C(OCC)CC\C=C\CC)CC,2,0,8,3.1319001,18.459999,186.295
GRAS,GRAS1508,O(C)C1CC(CCC1C(C)C)C,1,0,2,3.0936,9.2299995,170.29599
GRAS,GRAS1509,O(C)c1cc(C(C)(C)C)c(O)cc1,2,1,2,2.6982999,29.459999,180.24699
GRAS,GRAS1510,O(C)c1cc(cc(OC)c1O)CC=C,3,1,4,2.1378701,38.689999,194.23
GRAS,GRAS1511,O(C)c1cc(cc(OC)c1O)CCC,3,1,4,2.3618701,38.689999,196.246
GRAS,GRAS1512,O(C)c1cc(cc(OC)c1O)\C=C\C,3,1,3,2.4425001,38.689999,194.23
GRAS,GRAS1513,O(C)c1cc(ccc1C(C)C)C,1,0,2,3.1270199,9.2299995,164.248
GRAS,GRAS1514,O(C)c1cc(ccc1O)CC(OCC)=O,3,1,5,1.5063699,55.759998,210.22899
GRAS,GRAS1515,O(C)c1cc(ccc1O)CCC(=O)C,3,1,4,1.92237,46.529999,194.23
GRAS,GRAS1516,O(C)c1cc(ccc1O)\C=C\C(=O)C,3,1,3,2.003,46.529999,192.21399
GRAS,GRAS1517,O(C)c1cc(ccc1OC)\C=C\C,2,0,3,2.7369001,18.459999,178.231
GRAS,GRAS1518,O(C)c1cc2c(cc1)cccc2,1,0,1,2.8484001,9.2299995,158.2
GRAS,GRAS1519,O(C)c1ccc(cc1)CC1CC1,1,0,3,2.64767,9.2299995,162.23199
GRAS,GRAS1520,O(C)c1ccc(cc1)CCC(=O)C,2,0,4,2.2167699,26.299999,178.231
GRAS,GRAS1521,O(C)c1ccc(cc1)COC(=O)CC,2,0,5,2.4147999,35.529999,194.23
GRAS,GRAS1522,O(C)c1ccc(cc1)\C=C(\C=O)/C,2,0,3,2.2974,26.299999,176.215
GRAS,GRAS1523,O(C=O)C1CC(CCC1C(C)C)C,1,0,3,2.6201999,26.299999,184.27899
GRAS,GRAS1524,O(C=O)C1CC2CCC1(C)C2(C)C,1,0,2,2.3742001,26.299999,182.263
GRAS,GRAS1525,O(C=O)c1ccc(cc1OC)CC=C,2,0,5,1.9588701,35.529999,192.21399
GRAS,GRAS1526,O(C=O)c1ccc(cc1OC)\C=C\C,2,0,4,2.2635,35.529999,192.21399
GRAS,GRAS1527,O(CC(OCC)=O)c1ccc(cc1)C,2,0,5,1.93692,35.529999,194.23
GRAS,GRAS1528,O(CC(OCC=C)=O)c1ccccc1,2,0,6,1.7946,35.529999,192.21399
GRAS,GRAS1529,O(CC)C(=O)\C=C\c1ccccc1,1,0,4,2.2629001,26.299999,176.215
GRAS,GRAS1530,O(CC)c1ccc(cc1O)\C=C\C,2,1,3,2.8239999,29.459999,178.231
GRAS,GRAS1531,O(CC=1C2CC(CC=1)C2(C)C)C=O,1,0,3,2.1517999,26.299999,180.24699
GRAS,GRAS1532,O(CCC(CCCC(C)=C)C)C=O,1,0,8,2.9319999,26.299999,184.27899
GRAS,GRAS1533,O(CCC(CC\C=C(\C)/C)C)C=O,1,0,7,2.9319999,26.299999,184.27899
GRAS,GRAS1534,O(CCOC(=O)CC)c1ccccc1,2,0,6,2.0186,35.529999,194.23
GRAS,GRAS1535,O(CC\C=C\CC)C(=O)\C(=C\C)\C,1,0,6,2.8520999,26.299999,182.263
GRAS,GRAS1536,O(C\C=C(\CC\C=C(\C)/C)/C)C=O,1,0,6,2.8520999,26.299999,182.263
GRAS,GRAS1537,O(Cc1ccccc1)C(=O)C(C)C,1,0,4,2.6522,26.299999,178.231
GRAS,GRAS1538,O(Cc1ccccc1)C(=O)CC(=O)C,2,0,5,1.9753,43.369999,192.21399
GRAS,GRAS1539,O(Cc1ccccc1)C(=O)CCC,1,0,5,2.7962999,26.299999,178.231
GRAS,GRAS1540,O(Cc1ccccc1)CCCC,1,0,5,3.2697001,9.2299995,164.248
GRAS,GRAS1541,O(\C=C/CCCCCCCC)C,1,0,8,3.8971,9.2299995,170.29599
GRAS,GRAS1542,O(\C=C\CCCCCCCC)C,1,0,8,3.8971,9.2299995,170.29599
GRAS,GRAS1543,O1C(C)C(OC1CCCCCC)C,2,0,5,3.1066999,18.459999,186.295
GRAS,GRAS1544,O1C(C1C(OCC)=O)c1ccccc1,2,0,4,1.7851,38.830002,192.21399
GRAS,GRAS1545,O1C(CCC1=O)(CCCCCC)C,1,0,5,3.0525,26.299999,184.27899
GRAS,GRAS1546,O1C(CCC1=O)(CC\C=C(\C)/C)C,1,0,3,2.8285,26.299999,182.263
GRAS,GRAS1547,O1C(CCC1=O)(CC\C=C\CC)C,1,0,4,2.8285,26.299999,182.263
GRAS,GRAS1548,O1C(CCC1=O)CCCCCCC,1,0,6,3.0525,26.299999,184.27899
GRAS,GRAS1549,O1C(CCCC1=O)CCCCCC,1,0,5,3.0525,26.299999,184.27899
GRAS,GRAS1550,O1C(CCCC1=O)CC\C=C\CC,1,0,4,2.8285,26.299999,182.263
GRAS,GRAS1551,O1C(CCCCCC)C(CC1=O)C,1,0,5,2.9084001,26.299999,184.27899
GRAS,GRAS1552,O1C(COC1CCCCCCC)C,2,0,6,3.1083,18.459999,186.295
GRAS,GRAS1553,O1C(COC1Cc1ccccc1)C,2,0,2,1.9904701,18.459999,178.231
GRAS,GRAS1554,O1C(OCC1C)(CC\C=C(\C)/C)C,2,0,3,2.8843,18.459999,184.27899
GRAS,GRAS1555,O1C(OCC1C)c1cc(OC)c(O)cc1,4,1,2,1.9302,47.919998,210.22899
GRAS,GRAS1556,O1C(OCC1C)c1cc2OCOc2cc1,4,0,1,1.9447,36.919998,208.213
GRAS,GRAS1557,O1C(OCC1C)c1ccc(OC)cc1,3,0,2,2.2246001,27.690001,194.23
GRAS,GRAS1558,O1C(OCC1C)c1ccc(cc1)C,2,0,1,2.52442,18.459999,178.231
GRAS,GRAS1559,O1C2(C(=CC1=O)C(CCC2)(C)C)C,1,0,0,2.4384,26.299999,180.24699
GRAS,GRAS1560,O1C=CC(=O)C(OC(=O)C(C)C)=C1CC,2,0,4,1.9202,52.599998,210.22899
GRAS,GRAS1561,O1CC(O)COC1Cc1ccccc1,3,1,2,0.96287,38.689999,194.23
GRAS,GRAS1562,O1CCOC1\C=C\c1ccccc1,2,0,2,2.0727,18.459999,176.215
GRAS,GRAS1563,O1\C(=C/CCCC)\C(C)=C(C)C1=O,1,0,3,2.9537001,26.299999,180.24699
GRAS,GRAS1564,O1\C(\c2c(cccc2)C1=O)=C/CC,1,0,1,2.6078999,26.299999,174.19899
GRAS,GRAS1565,O1c2cc(ccc2OC1)CC(C=O)C,3,0,3,1.79277,35.529999,192.21399
GRAS,GRAS1566,O1c2cc(ccc2OC1)CCC(=O)C,3,0,3,1.93687,35.529999,192.21399
GRAS,GRAS1567,O=C(C(=O)C)CCCCCCCC,2,0,8,2.8951001,34.139999,184.27899
GRAS,GRAS1568,O=C(C)c1ccc(cc1)C(C)C,1,0,2,3.0125999,17.07,162.23199
GRAS,GRAS1569,O=C(\C=C\C=C\CCCCC)C,1,0,6,3.2681,17.07,166.26399
GRAS,GRAS1570,O=C(CCCCC)CCCCC,1,0,8,3.7161,17.07,170.29599
GRAS,GRAS1571,O=C(CCCCCCCC=C)C,1,0,8,3.4921,17.07,168.28
GRAS,GRAS1572,O=C(CCCCCCCCC)C,1,0,8,3.7161,17.07,170.29599
GRAS,GRAS1573,O=C(CC\C=C/C=C/C=C)CC,1,0,6,3.0441,17.07,164.248
GRAS,GRAS1574,O=C(CCc1ccc(cc1)C)C,1,0,3,2.5165901,17.07,162.23199
GRAS,GRAS1575,O=C(NCC)\C=C\CC\C=C/CC,1,1,7,2.4251001,29.1,181.27899
GRAS,GRAS1576,O=C(\C(=C\c1ccccc1)\C)C,1,0,2,2.6789,17.07,160.216
GRAS,GRAS1577,O=C(\C=C(/CC\C=C(\C)/C)\C)C,1,0,4,3.2681,17.07,166.26399
GRAS,GRAS1578,O=C(\C=C(\CC\C=C(\C)/C)/C)C,1,0,4,3.2681,17.07,166.26399
GRAS,GRAS1579,O=C/1CCC\C\1=C/CCCCC,1,0,4,3.2460999,17.07,166.26399
GRAS,GRAS1580,O=C1CCC(C)=C1CCCCC,1,0,4,3.2460999,17.07,166.26399
GRAS,GRAS1581,O=C1CCC(C)=C1C\C=C\CC,1,0,3,3.0221,17.07,164.248
GRAS,GRAS1582,O=C1CCC(C\C=C\CC)=C1C,1,0,3,3.0221,17.07,164.248
GRAS,GRAS1583,O=C1CCC2C(=C1)C=C(CC2)C,1,0,0,2.632,17.07,162.23199
GRAS,GRAS1584,O=CC(C(C)C)c1ccccc1,1,0,3,2.6250999,17.07,162.23199
GRAS,GRAS1585,O=CC(CC=C)c1ccccc1,1,0,4,2.5452001,17.07,160.216
GRAS,GRAS1586,O=CC(CCc1ccccc1)C,1,0,4,2.45417,17.07,162.23199
GRAS,GRAS1587,O=CC(Cc1ccc(cc1)C)C,1,0,3,2.3724899,17.07,162.23199
GRAS,GRAS1588,O=CC1CC1(CC\C=C(\C)/C)C,1,0,4,2.9579,17.07,166.26399
GRAS,GRAS1589,O=CCC(C=C)c1ccccc1,1,0,4,2.5452001,17.07,160.216
GRAS,GRAS1590,O=CCC=1C(CCCC=1C)(C)C,1,0,2,3.102,17.07,166.26399
GRAS,GRAS1591,O=CCCCCCCC(CC)C,1,0,8,3.572,17.07,170.29599
GRAS,GRAS1592,O=CCCCCCCCCC=C,1,0,9,3.4921,17.07,168.28
GRAS,GRAS1593,O=CCCCCCCCCCC,1,0,9,3.7161,17.07,170.29599
GRAS,GRAS1594,O=CCCCCCCC\C=C\C,1,0,8,3.4921,17.07,168.28
GRAS,GRAS1595,O=CCC\C=C\CCCCCC,1,0,8,3.4921,17.07,168.28
GRAS,GRAS1596,O=CCc1ccc(cc1)C(C)C,1,0,3,2.5513699,17.07,162.23199
GRAS,GRAS1597,O=C\C=C(/CCC1CC1(C)C)\C,1,0,4,2.9579,17.07,166.26399
GRAS,GRAS1598,O=C\C=C(\CCC1CC1(C)C)/C,1,0,4,2.9579,17.07,166.26399
GRAS,GRAS1599,O=C\C=C\C=C\CCCCCC,1,0,7,3.2681,17.07,166.26399
GRAS,GRAS1600,O=C\C=C\CCCCCCCC,1,0,8,3.4921,17.07,168.28
GRAS,GRAS1601,OC(=O)C1CC1CCCCCCC,2,2,7,3.0676,37.299999,184.27899
GRAS,GRAS1602,OC(=O)C=1CC=C(CC=1)C(C)(C)C,2,2,2,2.7637,37.299999,180.24699
GRAS,GRAS1603,OC(=O)CCCCCCCCC=C,2,2,9,3.3778,37.299999,184.27899
GRAS,GRAS1604,OC(=O)CCCCCCCCCC,2,2,9,3.6018,37.299999,186.295
GRAS,GRAS1605,OC(CC(C)C)(CCCCC)C,1,1,6,3.3638,20.23,172.312
GRAS,GRAS1606,OC(CCCCCCCCC)C,1,1,8,3.5079,20.23,172.312
GRAS,GRAS1607,OC(CCc1ccccc1)(C)C,1,1,3,2.39007,20.23,164.248
GRAS,GRAS1608,OC(Cc1ccccc1)CCC,1,1,4,2.39007,20.23,164.248
GRAS,GRAS1609,OC\C=C\C\C=C\CCCCC,1,1,7,3.0615001,20.23,168.28
GRAS,GRAS1610,OCCC=1C2CC(CC=1)C2(C)C,1,1,2,2.3612001,20.23,166.26399
GRAS,GRAS1611,OCCCCCCCCCCC,1,1,9,3.5095,20.23,172.312
GRAS,GRAS1612,OCCCCCc1ccccc1,1,1,5,2.39167,20.23,164.248
GRAS,GRAS1613,OCCNC(=O)C(C(C)C)(C(C)C)C,2,2,6,1.4132,49.330002,201.31
GRAS,GRAS1614,OC\C=C\CCCCCCCC,1,1,8,3.2855,20.23,170.29599
GRAS,GRAS1615,Oc1ccc(cc1)C(OCCCC)=O,2,1,5,2.3491001,46.529999,194.23
GRAS,GRAS1616,Oc1ccc(cc1)CCNC(=O)C(O)C,3,3,5,0.43167001,69.559998,209.245
GRAS,GRAS1617,Oc1ccccc1C(OCC(C)C)=O,2,1,4,2.2049999,46.529999,194.23
GRAS,GRAS1618,Oc1ccccc1C(OCCCC)=O,2,1,5,2.3491001,46.529999,194.23
GRAS,GRAS1619,Oc1ccccc1CCC(OCC)=O,2,1,5,1.88787,46.529999,194.23
GRAS,GRAS1620,S(C(=O)CC(C)C)c1cc(oc1C)C,1,0,4,3.56124,30.209999,212.313
GRAS,GRAS1621,S(C(=O)c1occc1)c1cc(oc1C)C,1,0,3,3.4219401,43.349998,222.26399
GRAS,GRAS1622,S(C(CCCCCCC)CC=O)C,1,0,9,3.6675,17.07,202.362
GRAS,GRAS1623,S(C/C(=C\c1ccccc1)/C=O)C,1,0,4,2.6319001,17.07,192.282
GRAS,GRAS1624,SCCC(OCC(CCCC)CC)=O,1,0,9,3.0659001,65.099998,218.36099
GRAS,GRAS1625,c12c(cccc1C)cccc2,0,0,0,3.1482201,0,142.201
GRAS,GRAS1626,n1ccncc1CC1CCCCC1,2,0,2,2.59937,25.780001,176.263
GRAS,GRAS1627,o1cccc1C(OCCCCCC)=O,1,0,7,3.0167,39.439999,196.246
GRAS,GRAS1628,o1cccc1CCC(OCC(C)C)=O,1,0,6,2.41137,39.439999,196.246
GRAS,GRAS1629,o1cccc1CCCCCCC,0,0,6,3.79247,13.14,166.26399
GRAS,GRAS1630,O(C(=O)C#CCCCCCCCC)C,1,0,9,2.913408,26.299999,196.28999
GRAS,GRAS1631,O(C(=O)C(C(=O)C)CCCCCC)CC,2,0,9,2.7251,43.369999,214.30499
GRAS,GRAS1632,O(C(=O)C(C)C)CCCCCCCC,1,0,9,3.5460999,26.299999,200.32199
GRAS,GRAS1633,O(C(=O)C(C)C)CCc1ccccc1,1,0,5,2.4282701,26.299999,192.258
GRAS,GRAS1634,O(C(=O)C(C)C)c1ccc(cc1OC)C=O,3,0,5,2.0690999,52.599998,222.23999
GRAS,GRAS1635,O(C(=O)C(CC=C)C)CCCCCC,1,0,9,3.3220999,26.299999,198.306
GRAS,GRAS1636,O(C(=O)C(O)(CC(OCC)=O)CC(OCC)=O)CC,4,1,11,0.18700001,99.129997,276.285
GRAS,GRAS1637,O(C(=O)C(\C=C\C)C)CCCCCC,1,0,8,3.3220999,26.299999,198.306
GRAS,GRAS1638,O(C(=O)C)C1C(C2CC1(CC2)C)(C)C,1,0,2,2.7643001,26.299999,196.28999
GRAS,GRAS1639,O(C(=O)C)C1CC(CC=C1C)C(C)=C,1,0,3,2.8505001,26.299999,194.274
GRAS,GRAS1640,O(C(=O)C)C1CC(CCC1=C)C(C)=C,1,0,3,2.8505001,26.299999,194.274
GRAS,GRAS1641,O(C(=O)C)C1CC(CCC1C(C)=C)C,1,0,3,2.9303999,26.299999,196.28999
GRAS,GRAS1642,O(C(=O)C)C1CC(CCC1C(C)C)C,1,0,3,3.0102999,26.299999,198.306
GRAS,GRAS1643,O(C(=O)C)C1CC(CCC1C)C(C)=C,1,0,3,2.9303999,26.299999,196.28999
GRAS,GRAS1644,O(C(=O)C)C1CC2CC(C1=C)C2(C)C,1,0,2,2.5402999,26.299999,194.274
GRAS,GRAS1645,O(C(=O)C)C1CC2CCC1(C)C2(C)C,1,0,2,2.7643001,26.299999,196.28999
GRAS,GRAS1646,O(C(=O)C)CC(C)C1CCC(=CC1)C,1,0,4,2.9319999,26.299999,196.28999
GRAS,GRAS1647,O(C(=O)C)CCC(CCCC(C)=C)C,1,0,8,3.3220999,26.299999,198.306
GRAS,GRAS1648,O(C(=O)C)CCC(CC\C=C(\C)/C)C,1,0,7,3.3220999,26.299999,198.306
GRAS,GRAS1649,O(C(=O)C)CCC1CC=C(C)C1(C)C,1,0,4,2.9319999,26.299999,196.28999
GRAS,GRAS1650,O(C(=O)C)CCCCCCCCCC,1,0,10,3.6902001,26.299999,200.32199
GRAS,GRAS1651,O(C(=O)C)CCC\C=C/CCCCC,1,0,9,3.4662001,26.299999,198.306
GRAS,GRAS1652,O(C(=O)C)C\C=C(\CC\C=C(\C)/C)/C,1,0,6,3.2421999,26.299999,196.28999
GRAS,GRAS1653,O(C(=O)C)c1ccc(cc1)CCC(=O)C,2,0,5,2.1334701,43.369999,206.241
GRAS,GRAS1654,O(C(=O)C)c1ccc(cc1OC)CC=C,2,0,5,2.3489699,35.529999,206.241
GRAS,GRAS1655,O(C(=O)C)c1ccc(cc1OC)\C=C\C,2,0,4,2.6536,35.529999,206.241
GRAS,GRAS1656,O(C(=O)CC(C)C)C\C=C\CCCC,1,0,8,3.3220999,26.299999,198.306
GRAS,GRAS1657,O(C(=O)CC(C)C)c1ccc(cc1)C,1,0,4,2.9465201,26.299999,192.258
GRAS,GRAS1658,O(C(=O)CC)CCCc1ccccc1,1,0,6,2.5723701,26.299999,192.258
GRAS,GRAS1659,O(C(=O)CC)C\C=C\c1ccccc1,1,0,5,2.6530001,26.299999,190.24199
GRAS,GRAS1660,O(C(=O)CCC(C)C)CCCC(C)C,1,0,8,3.402,26.299999,200.32199
GRAS,GRAS1661,O(C(=O)CCC)CCCCCCCC,1,0,10,3.6902001,26.299999,200.32199
GRAS,GRAS1662,O(C(=O)CCC)CCc1ccccc1,1,0,6,2.5723701,26.299999,192.258
GRAS,GRAS1663,O(C(=O)CCC)C\C=C\CCCCC,1,0,9,3.4662001,26.299999,198.306
GRAS,GRAS1664,O(C(=O)CCC1CCCCC1)CC=C,1,0,6,3.0761001,26.299999,196.28999
GRAS,GRAS1665,O(C(=O)CCCC(=O)CCCCC)CC,2,0,10,2.8692,43.369999,214.30499
GRAS,GRAS1666,O(C(=O)CCCC(O)CCCCC)CC,2,1,10,2.661,46.529999,216.321
GRAS,GRAS1667,O(C(=O)CCCCC(OCCC)=O)CCC,2,0,11,2.4532001,52.599998,230.304
GRAS,GRAS1668,O(C(=O)CCCCC)CCCCCC,1,0,10,3.6902001,26.299999,200.32199
GRAS,GRAS1669,O(C(=O)CCCCC)CC\C=C\CC,1,0,9,3.4662001,26.299999,198.306
GRAS,GRAS1670,O(C(=O)CCCCC)C\C=C\CCC,1,0,9,3.4662001,26.299999,198.306
GRAS,GRAS1671,O(C(=O)CCCCCC)CCCCC,1,0,10,3.6902001,26.299999,200.32199
GRAS,GRAS1672,O(C(=O)CCCCCCCC)CC=C,1,0,10,3.4662001,26.299999,198.306
GRAS,GRAS1673,O(C(=O)CCCCCCCCC)CC,1,0,10,3.6902001,26.299999,200.32199
GRAS,GRAS1674,O(C(=O)CCCCCCCCC=C)C,1,0,10,3.4662001,26.299999,198.306
GRAS,GRAS1675,O(C(=O)CCCCCCC\C=C\C)C,1,0,9,3.4662001,26.299999,198.306
GRAS,GRAS1676,O(C(=O)CCCCCC\C=C\C)CC,1,0,9,3.4662001,26.299999,198.306
GRAS,GRAS1677,O(C(=O)CCCc1ccccc1)CC,1,0,6,2.5723701,26.299999,192.258
GRAS,GRAS1678,O(C(=O)CC\C=C\CCCCC)CC,1,0,9,3.4662001,26.299999,198.306
GRAS,GRAS1679,O(C(=O)C\C=C\CC)CC\C=C\CC,1,0,8,3.2421999,26.299999,196.28999
GRAS,GRAS1680,O(C(=O)Cc1ccccc1)CC(C)C,1,0,5,2.4282701,26.299999,192.258
GRAS,GRAS1681,O(C(=O)Cc1ccccc1)CCCC,1,0,6,2.5723701,26.299999,192.258
GRAS,GRAS1682,O(C(=O)c1ccccc1)CCC(C)C,1,0,5,2.8894999,26.299999,192.258
GRAS,GRAS1683,O(C(=O)c1ccccc1)C\C=C(\C)/C,1,0,4,2.8096001,26.299999,190.24199
GRAS,GRAS1684,O(C(=O)c1ccccc1NC)CC(C)C,1,1,5,2.5411,38.330002,207.27299
GRAS,GRAS1685,O(C(C)(C)C1CCC(=CC1)C)C(=O)C,1,0,3,3.0745001,26.299999,196.28999
GRAS,GRAS1686,O(C(C)C)C(=O)CCCCC(OC(C)C)=O,2,0,9,2.45,52.599998,230.304
GRAS,GRAS1687,O(C(C)C)C(=O)\C=C\c1ccccc1,1,0,4,2.6514001,26.299999,190.24199
GRAS,GRAS1688,O(C(C)c1ccccc1)C(=O)C(C)C,1,0,4,3.0423,26.299999,192.258
GRAS,GRAS1689,O(C(CCCC(OCC)=O)CCC)C(=O)C,2,0,10,2.4516001,52.599998,230.304
GRAS,GRAS1690,O(C(CCCCC)C=C)C(=O)CCC,1,0,9,3.4646001,26.299999,198.306
GRAS,GRAS1691,O(C(CCCCC)CC)C(=O)CCC,1,0,9,3.6886001,26.299999,200.32199
GRAS,GRAS1692,O(C(CC\C=C(\C)/C)(C=C)C)C(=O)C,1,0,6,3.2406001,26.299999,196.28999
GRAS,GRAS1693,O(C(CC\C=C(\C)/C)(C=C)C)CC,1,0,6,3.714,9.2299995,182.30699
GRAS,GRAS1694,O(C(CCc1ccccc1)C)C(=O)C,1,0,5,2.57077,26.299999,192.258
GRAS,GRAS1695,O(C(COC(=O)CC)COC(=O)CC)C(=O)CC,3,0,11,1.2146,78.900002,260.28598
GRAS,GRAS1696,O(C(Cc1ccccc1)(C)C)C(=O)C,1,0,4,2.57077,26.299999,192.258
GRAS,GRAS1697,O(C(OC)CC(CCCC(O)(C)C)C)C,3,1,8,2.5727,38.689999,218.33699
GRAS,GRAS1698,O(C(OC)CCCCCCCCC)C,2,0,10,3.7460001,18.459999,202.338
GRAS,GRAS1699,O(C(OC)\C=C(\CC\C=C(\C)/C)/C)C,2,0,6,3.2980001,18.459999,198.306
GRAS,GRAS1700,O(C(OCC)Cc1ccccc1)CC,2,0,6,2.62817,18.459999,194.274
GRAS,GRAS1701,O(C(OCCC(C)C)C)CCC(C)C,2,0,8,3.4577999,18.459999,202.338
GRAS,GRAS1702,O(C)c1cc(ccc1O)COCCCC,3,1,6,2.9839001,38.689999,210.27299
GRAS,GRAS1703,O(C)c1ccc(cc1)COC(=O)CCC,2,0,6,2.8048999,35.529999,208.25699
GRAS,GRAS1704,O(C)c1ccc(cc1)\C=C\C(=O)CC,2,0,4,2.6875,26.299999,190.24199
GRAS,GRAS1705,O(CC)C(=O)\C=C\C=C\CCCCC,1,0,8,3.2421999,26.299999,196.28999
GRAS,GRAS1706,O(CC)C(=O)\C=C\C=C\C\C=C\CC,1,0,7,3.0181999,26.299999,194.274
GRAS,GRAS1707,O(CC)c1cc(ccc1C)C(C)C,1,0,3,3.5171199,9.2299995,178.27499
GRAS,GRAS1708,O(CC)c1cc2c(cc1)cccc2,1,0,2,3.2385001,9.2299995,172.22699
GRAS,GRAS1709,O(CC)c1ccc(cc1OC)\C=C\C,2,0,4,3.1270001,18.459999,192.258
GRAS,GRAS1710,O(CC=1C2CC(CC=1)C2(C)C)C(=O)C,1,0,3,2.5418999,26.299999,194.274
GRAS,GRAS1711,O(CC=1CCC(CC=1)C(C)=C)C(=O)C,1,0,4,2.8520999,26.299999,194.274
GRAS,GRAS1712,O(CC=C)C(=O)\C=C\c1ccccc1,1,0,5,2.4289999,26.299999,188.226
GRAS,GRAS1713,O(CCC(CC\C=C(\C)/C)C)CC=O,2,0,8,2.9744999,26.299999,198.306
GRAS,GRAS1714,O(CCC)C(=O)\C=C\c1ccccc1,1,0,5,2.6530001,26.299999,190.24199
GRAS,GRAS1715,O(CCCCCC)C(=O)\C=C\CCC,1,0,9,3.4662001,26.299999,198.306
GRAS,GRAS1716,O(CCO)C1CC(CCC1C(C)C)C,2,1,4,2.4561,29.459999,200.32199
GRAS,GRAS1717,O(CCOC(=O)C(C)C)c1ccccc1,2,0,6,2.2646,35.529999,208.25699
GRAS,GRAS1718,O(CC\C=C\CC)C(=O)\C=C\CCC,1,0,8,3.2421999,26.299999,196.28999
GRAS,GRAS1719,O(Cc1ccccc1)C(=O)CC(C)C,1,0,5,3.0423,26.299999,192.258
GRAS,GRAS1720,O(Cc1ccccc1)C(=O)CCC(=O)C,2,0,6,2.3654001,43.369999,206.241
GRAS,GRAS1721,O(Cc1ccccc1)C(=O)\C(=C\C)\C,1,0,4,2.9624,26.299999,190.24199
GRAS,GRAS1722,O(Cc1ccccc1)C(OCCOC)C,3,0,7,2.4786,27.690001,210.27299
GRAS,GRAS1723,O(c1ccccc1)c1ccccc1,0,0,2,3.4789,9.2299995,170.211
GRAS,GRAS1724,O1C(=O)C(CC1C)CCCCCCC,1,0,6,3.2985001,26.299999,198.306
GRAS,GRAS1725,O1C(C)(C1C(OCC)=O)c1ccccc1,2,0,4,2.1752,38.830002,206.241
GRAS,GRAS1726,O1C(C)C(OC1Cc1ccccc1)C,2,0,2,2.3789699,18.459999,192.258
GRAS,GRAS1727,O1C(C)C(OC1c1cc(OC)c(O)cc1)C,4,1,2,2.3187001,47.919998,224.256
GRAS,GRAS1728,O1C(C=CC1C)(C(C)(C)C)CCC,1,0,3,3.5462999,9.2299995,182.30699
GRAS,GRAS1729,O1C(CC=CC1=O)CCCCCCC,1,0,6,3.2186,26.299999,196.28999
GRAS,GRAS1730,O1C(CCC1=O)(CCCC)CCCC,1,0,6,3.4426,26.299999,198.306
GRAS,GRAS1731,O1C(CCC1=O)CCCCCCCC,1,0,7,3.4426,26.299999,198.306
GRAS,GRAS1732,O1C(CCC1=O)C\C=C/C\C=C/CC,1,0,5,2.9946001,26.299999,194.274
GRAS,GRAS1733,O1C(CCC1=O)C\C=C\CCCCC,1,0,6,3.2186,26.299999,196.28999
GRAS,GRAS1734,O1C(CCCC1=O)CCCCCCC,1,0,6,3.4426,26.299999,198.306
GRAS,GRAS1735,O1C(CCCC1=O)CCC\C=C\CC,1,0,5,3.2186,26.299999,196.28999
GRAS,GRAS1736,O1C(CCCCC1=O)CCCCCC,1,0,5,3.4426,26.299999,198.306
GRAS,GRAS1737,O1C(CO)C(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O,11,8,4,-5.3972001,189.53,342.297
GRAS,GRAS1738,O1C(COC1C(C)c1ccccc1)C,2,0,2,2.5515001,18.459999,192.258
GRAS,GRAS1739,O1C(COC1C(CC\C=C(\C)/C)C)C,2,0,4,3.1303,18.459999,198.306
GRAS,GRAS1740,O1C(COC1CCCCCCCC)C,2,0,7,3.4984,18.459999,200.32199
GRAS,GRAS1741,O1C(COC1\C=C\c1ccccc1)C,2,0,2,2.4612,18.459999,190.24199
GRAS,GRAS1742,O1C(OCC1C)(CCCCCCC)C,2,0,6,3.4984,18.459999,200.32199
GRAS,GRAS1743,O1C(OCC1C)c1cc(OCC)c(O)cc1,4,1,3,2.3203001,47.919998,224.256
GRAS,GRAS1744,O1C(c2c(cccc2)C1=O)CCCC,1,0,3,3.1838,26.299999,190.24199
GRAS,GRAS1745,O1C2(OC(OC2(O)CC1(C(=O)C)C)(C(=O)C)C)C,6,1,2,0.51120001,82.059998,258.26999
GRAS,GRAS1746,O1CC(OC(=O)C)CC1CCCCCC,2,0,7,2.6774001,35.529999,214.30499
GRAS,GRAS1747,O1\C(\c2c(cccc2)C1=O)=C/CCC,1,0,2,2.9979999,26.299999,188.226
GRAS,GRAS1748,O1c2cc(ccc2OC1)COC(=O)C(C)C,3,0,4,2.3808999,44.759998,222.23999
GRAS,GRAS1749,O=C(C)c1cc2c(cc1)cccc2,1,0,1,3.0423999,17.07,170.211
GRAS,GRAS1750,O=C(Cc1ccccc1)CC(C)C,1,0,4,2.84427,17.07,176.259
GRAS,GRAS1751,O=C(NC1CC1)\C=C\CC\C=C/CC,1,1,7,2.5676,29.1,193.28999
GRAS,GRAS1752,O=C(NCC)C(C(C)C)(C(C)C)CC,1,1,6,2.8309,29.1,199.338
GRAS,GRAS1753,O=C/C(=C/CCCCC)/CCCC,1,0,8,3.8822,17.07,182.30699
GRAS,GRAS1754,O=C1C=C(C)C(C)C(CC)(C)C1C,1,0,1,3.2039001,17.07,180.291
GRAS,GRAS1755,O=C1CC(CC)(C)C(C)C(C)=C1C,1,0,1,3.348,17.07,180.291
GRAS,GRAS1756,O=C1c2c(cccc2)C(C)(C)C1C,1,0,0,2.7966001,17.07,174.243
GRAS,GRAS1757,O=CC(CCCCCCCCC)C,1,0,9,3.9621,17.07,184.323
GRAS,GRAS1758,O=CCCCCCCCCCCC,1,0,10,4.1062002,17.07,184.323
GRAS,GRAS1759,O=CCC\C=C/CCCCCCC,1,0,9,3.8822,17.07,182.30699
GRAS,GRAS1760,O=CCCc1ccc(cc1)C(C)C,1,0,4,2.9414699,17.07,176.259
GRAS,GRAS1761,O=C\C(=C/C(C)C)\c1ccccc1,1,0,3,2.9249001,17.07,174.243
GRAS,GRAS1762,O=C\C=C\C=C\CCCCCCC,1,0,8,3.6582,17.07,180.291
GRAS,GRAS1763,O=C\C=C\CCCCCCCCC,1,0,9,3.8822,17.07,182.30699
GRAS,GRAS1764,O=C\C=C\CC\C=C\CCCCC,1,0,8,3.6582,17.07,180.291
GRAS,GRAS1765,OC(=O)C(N)CCC(=O)NC(C(C)C)C(=O)NCC(O)=O,7,7,11,-1.4799,158.82001,303.315
GRAS,GRAS1766,OC(=O)C(N)CCC(=O)NC(CCC)C(=O)NCC(O)=O,7,7,12,-1.3358001,158.82001,303.315
GRAS,GRAS1767,OC(=O)CCCC(=O)CCCCCCC,3,2,10,3.1709001,54.369999,214.30499
GRAS,GRAS1768,OC(=O)CCCC1CCC(C)C1(C)C,2,2,4,3.3136001,37.299999,198.306
GRAS,GRAS1769,OC(=O)CCCCCCCCCC=C,2,2,10,3.7679,37.299999,198.306
GRAS,GRAS1770,OC(=O)CCCCCCCCCCC,2,2,10,3.9919,37.299999,200.32199
GRAS,GRAS1771,OC(CC(CC\C=C(\C)/C)C)(C)C,1,1,5,3.5299001,20.23,184.323
GRAS,GRAS1772,OC(CCc1ccccc1)(CC)C,1,1,4,2.78017,20.23,178.27499
GRAS,GRAS1773,OC(Cc1ccccc1)CC(C)C,1,1,4,2.63607,20.23,178.27499
GRAS,GRAS1774,OC(\C=C(/CC\C=C(\C)/C)\C)(C)C,1,1,4,3.45,20.23,182.30699
GRAS,GRAS1775,OC(\C=C(\CC\C=C(\C)/C)/C)(C)C,1,1,4,3.45,20.23,182.30699
GRAS,GRAS1776,OC1(CC)C(C2CC1(CC2)C)(C)C,1,1,1,2.9737,20.23,182.30699
GRAS,GRAS1777,OC12CCCCC1(CCCC2C)C,1,1,0,3.1178,20.23,182.30699
GRAS,GRAS1778,OCC(NC(=O)C(CC)(CC)CC)(C)C,2,2,7,2.0899,49.330002,215.33699
GRAS,GRAS1779,OCCCCCCCCCCCC,1,1,10,3.8996,20.23,186.33899
GRAS,GRAS1780,Oc1ccccc1C(OCCC(C)C)=O,2,1,5,2.5950999,46.529999,208.25699
GRAS,GRAS1781,S(C(C(=O)CCC)CC)c1ccoc1C,1,0,6,3.82792,30.209999,226.34
GRAS,GRAS1782,S(C(C)(C)C1CCC(CC1=O)C)C(=O)C,2,0,3,3.05,34.139999,228.356
GRAS,GRAS1783,S(SC1CCCCC1)C1CCCCC1,0,0,3,5.0331998,0,230.44
GRAS,GRAS1784,S(Sc1cc(oc1C)C)c1cc(oc1C)C,0,0,3,4.9056802,26.280001,254.37399
GRAS,GRAS1785,S(Sc1ccccc1)c1ccccc1,0,0,3,4.4860001,0,218.34399
GRAS,GRAS1786,S1C(CCOC1CCCCC)CCC,1,0,6,4.2150002,9.2299995,216.38899
GRAS,GRAS1787,S1C(CCOC1C\C=C\CC)CCC,1,0,5,3.9909999,9.2299995,214.373
GRAS,GRAS1788,SC(CCC)CCOC(=O)CCCCC,1,0,10,3.5985,65.099998,232.388
GRAS,GRAS1789,SCCCCCCCCCCCC,0,0,10,4.8371,38.799999,202.40599
GRAS,GRAS1790,c1ccccc1-c1ccccc1,0,0,1,3.3536,0,154.21199
GRAS,GRAS1791,n1n(c(cc1)CCC)-c1ccccc1,1,0,3,2.82477,17.82,186.258
GRAS,GRAS1792,n1n(ccc1CCC)-c1ccccc1,1,0,3,2.82477,17.82,186.258
GRAS,GRAS1793,o1cccc1CCC(OCCC(C)C)=O,1,0,7,2.80147,39.439999,210.27299
GRAS,GRAS1794,s1cnc(C)c1CCOC(=O)CCCCC,2,0,8,3.1174901,39.189999,241.355
GRAS,GRAS1795,C1CCc2c(ccc(c2)C)C1(C)C,0,0,0,3.6088901,0,174.287
GRAS,GRAS1796,O(C(=O)C(C)C)CC(C)c1ccccc1,1,0,5,2.9893,26.299999,206.28499
GRAS,GRAS1797,O(C(=O)C(C)C)CCCc1ccccc1,1,0,6,2.8183701,26.299999,206.28499
GRAS,GRAS1798,O(C(=O)C(C)C)C\C=C\c1ccccc1,1,0,5,2.8989999,26.299999,204.269
GRAS,GRAS1799,O(C(=O)C(C)C)c1ccc(cc1OCC)C=O,3,0,6,2.4591999,52.599998,236.267
GRAS,GRAS1800,O(C(=O)C(CC)C)CCCCCCCC,1,0,10,3.9361999,26.299999,214.349
GRAS,GRAS1801,O(C(=O)C(CC)C)CCc1ccccc1,1,0,6,2.8183701,26.299999,206.28499
GRAS,GRAS1802,O(C(=O)C(Cc1ccccc1)CC)CC,1,0,6,2.8183701,26.299999,206.28499
GRAS,GRAS1803,O(C(=O)C(O)C)C1CC(CCC1C(C)C)C,2,1,4,2.3712001,46.529999,228.332
GRAS,GRAS1804,O(C(=O)C)CCCCCCCCCC=C,1,0,11,3.8563001,26.299999,212.33299
GRAS,GRAS1805,O(C(=O)C)c1ccc(cc1)C(OC(=O)C)CC,2,0,6,2.7216001,52.599998,236.267
GRAS,GRAS1806,O(C(=O)CC(=O)CCCCCCC)CC(O)CO,4,2,12,1.2025,83.830002,260.32999
GRAS,GRAS1807,O(C(=O)CC(=O)CCc1ccccc1)CC,2,0,7,2.14147,43.369999,220.26799
GRAS,GRAS1808,O(C(=O)CC(C)C)CCCCCCCC,1,0,10,3.9361999,26.299999,214.349
GRAS,GRAS1809,O(C(=O)CC(C)C)CCc1ccccc1,1,0,6,2.8183701,26.299999,206.28499
GRAS,GRAS1810,O(C(=O)CC)C1CC(CC=C1C)C(C)=C,1,0,4,3.2406001,26.299999,208.30099
GRAS,GRAS1811,O(C(=O)CC)C1CC(CCC1C(C)C)C,1,0,4,3.4003999,26.299999,212.33299
GRAS,GRAS1812,O(C(=O)CC)C1CC2CCC1(C)C2(C)C,1,0,3,3.1544001,26.299999,210.317
GRAS,GRAS1813,O(C(=O)CC)CCC(CCCC(C)=C)C,1,0,9,3.7121999,26.299999,212.33299
GRAS,GRAS1814,O(C(=O)CC)CCC(CC\C=C(\C)/C)C,1,0,8,3.7121999,26.299999,212.33299
GRAS,GRAS1815,O(C(=O)CC)CCCCCCCCCC,1,0,11,4.0802999,26.299999,214.349
GRAS,GRAS1816,O(C(=O)CC)C\C=C(\CC\C=C(\C)/C)/C,1,0,7,3.6322999,26.299999,210.317
GRAS,GRAS1817,O(C(=O)CCC)CC(C)c1ccccc1,1,0,6,3.1334,26.299999,206.28499
GRAS,GRAS1818,O(C(=O)CCC)C\C=C\c1ccccc1,1,0,6,3.0431001,26.299999,204.269
GRAS,GRAS1819,O(C(=O)CCCC(O)CCCCC)CC(O)CO,4,3,12,0.99430001,86.989998,262.34601
GRAS,GRAS1820,O(C(=O)CCCC(OC=O)CCCCC)CC,2,0,12,2.8417001,52.599998,244.33099
GRAS,GRAS1821,O(C(=O)CCCC1CCCCC1)CC=C,1,0,7,3.4662001,26.299999,210.317
GRAS,GRAS1822,O(C(=O)CCCCCC)CCCCCC,1,0,11,4.0802999,26.299999,214.349
GRAS,GRAS1823,O(C(=O)CCCCCCC)CCC(C)C,1,0,10,3.9361999,26.299999,214.349
GRAS,GRAS1824,O(C(=O)CCCCCCC)CCCCC,1,0,11,4.0802999,26.299999,214.349
GRAS,GRAS1825,O(C(=O)CCCCCCCCC=C)CC,1,0,11,3.8563001,26.299999,212.33299
GRAS,GRAS1826,O(C(=O)CCCCCCCCCC)CC,1,0,11,4.0802999,26.299999,214.349
GRAS,GRAS1827,O(C(=O)CCCCCCCCCCC)C,1,0,11,4.0802999,26.299999,214.349
GRAS,GRAS1828,O(C(=O)Cc1ccc(cc1)C(C)(C)C)C,1,0,4,2.6995699,26.299999,206.28499
GRAS,GRAS1829,O(C(=O)Cc1ccccc1)CCC(C)C,1,0,6,2.8183701,26.299999,206.28499
GRAS,GRAS1830,O(C(=O)c1ccccc1)CCCCCC,1,0,7,3.4237001,26.299999,206.28499
GRAS,GRAS1831,O(C(=O)c1ccccc1)CC\C=C\CC,1,0,6,3.1997001,26.299999,204.269
GRAS,GRAS1832,O(C(=O)c1ccccc1N)C1CCCCC1,1,1,3,2.7583001,52.32,219.284
GRAS,GRAS1833,O(C(=O)c1ccccc1N)CC\C=C\CC,1,1,6,2.7818999,52.32,219.284
GRAS,GRAS1834,O(C(=O)c1ccccc1O)c1ccccc1,2,1,3,2.6113999,46.529999,214.22
GRAS,GRAS1835,O(C(C)(C)C1CCC(=CC1)C)C(=O)CC,1,0,4,3.4646001,26.299999,210.317
GRAS,GRAS1836,O(C(C)(C)c1ccccc1)C(=O)C(C)C,1,0,4,3.4324,26.299999,206.28499
GRAS,GRAS1837,O(C(CC)c1ccccc1)C(=O)CCC,1,0,6,3.5764999,26.299999,206.28499
GRAS,GRAS1838,O(C(CCCCC)CC)C(=O)\C(=C\C)\C,1,0,8,3.8547001,26.299999,212.33299
GRAS,GRAS1839,O(C(CCCCC)CCCOC(=O)C)C(=O)C,2,0,11,2.8417001,52.599998,244.33099
GRAS,GRAS1840,O(C(CC\C=C(\C)/C)(C=C)C)C(=O)CC,1,0,7,3.6307001,26.299999,210.317
GRAS,GRAS1841,O(C(CCc1ccccc1)(C)C)C(=O)C,1,0,5,2.96087,26.299999,206.28499
GRAS,GRAS1842,O(C(COC(=O)C(CC)C)C)C(=O)C(CC)C,2,0,9,2.5534999,52.599998,244.33099
GRAS,GRAS1843,O(C(Cc1ccccc1)C)C(=O)CCC,1,0,6,2.96087,26.299999,206.28499
GRAS,GRAS1844,O(C(OCCC)C)CCc1ccccc1,2,0,7,3.01827,18.459999,208.30099
GRAS,GRAS1845,O(C(OCCCC)CCCC)CCCC,2,0,11,4.1360998,18.459999,216.36499
GRAS,GRAS1846,O(C(OCCCCCC)C)CCC(C)C,2,0,10,3.9920001,18.459999,216.36499
GRAS,GRAS1847,O(C(OCCO)=O)C1CC(CCC1C(C)C)C,2,1,6,2.5927,55.759998,244.33099
GRAS,GRAS1848,O(C(\C=C(/CC\C=C(\C)/C)\C)C)C(=O)C,1,0,6,3.6307001,26.299999,210.317
GRAS,GRAS1849,O(C(\C=C(\CC\C=C(\C)/C)/C)C)C(=O)C,1,0,6,3.6307001,26.299999,210.317
GRAS,GRAS1850,O(C)c1ccc(cc1)\C=C\C(=O)C(C)C,2,0,4,2.9335001,26.299999,204.269
GRAS,GRAS1851,O(CC(C)C)C(=O)\C=C\c1ccccc1,1,0,5,2.8989999,26.299999,204.269
GRAS,GRAS1852,O(CC(O)CO)C1CC(CCC1C(C)C)C,3,2,5,1.817,49.689999,230.34799
GRAS,GRAS1853,O(CC)C(=O)/C(=C\c1ccccc1)/C(=O)C,2,0,5,2.2221,43.369999,218.252
GRAS,GRAS1854,O(CC)C(OCC)\C=C\CC\C=C\CC,2,0,9,3.6881001,18.459999,212.33299
GRAS,GRAS1855,O(CCCC)C(=O)\C=C\c1ccccc1,1,0,6,3.0431001,26.299999,204.269
GRAS,GRAS1856,O(CCc1ccccc1)C(=O)\C(=C\C)\C,1,0,5,2.7384701,26.299999,204.269
GRAS,GRAS1857,O(CCc1ccccc1)C(=O)\C=C(\C)/C,1,0,5,2.7384701,26.299999,204.269
GRAS,GRAS1858,O(CCc1ccccc1)CCC(C)C,1,0,6,3.29177,9.2299995,192.302
GRAS,GRAS1859,O(Cc1ccccc1)C(=O)CCCCC,1,0,7,3.5764999,26.299999,206.28499
GRAS,GRAS1860,O(Cc1ccccc1)C(=O)\C(=C(/C)\C)\C,1,0,4,3.3525,26.299999,204.269
GRAS,GRAS1861,O1C(C)(C1C(OCC)=O)c1ccc(cc1)C,2,0,4,2.4836199,38.830002,220.26799
GRAS,GRAS1862,O1C(C)C(OC12CC(CCC2C(C)C)C)=O,2,0,1,2.7368,35.529999,226.31599
GRAS,GRAS1863,O1C(CC)C(CCC1(CC)C)C(C)C,1,0,3,4.0163002,9.2299995,198.34999
GRAS,GRAS1864,O1C(CCCC1=O)CCCCCCCC,1,0,7,3.8327,26.299999,212.33299
GRAS,GRAS1865,O1C(COC1CC(CCCC(O)(C)C)C)C,3,1,6,2.7151999,38.689999,230.34799
GRAS,GRAS1866,O1C(COC1CCCCCCCCC)C,2,0,8,3.8885,18.459999,214.349
GRAS,GRAS1867,O1C(COC1\C=C(\CC\C=C(\C)/C)/C)CO,3,1,5,2.4129,38.689999,226.31599
GRAS,GRAS1868,O1C(OCC1C)C=1CCC(CC=1)C(C)=C,2,0,2,3.0504,18.459999,208.30099
GRAS,GRAS1869,O1C2(C(=CC=C1C)C(CCC2)(C)C)C,1,0,0,3.8155999,9.2299995,192.302
GRAS,GRAS1870,O1C2(CC=C1C)C(CC(=O)C=C2C)(C)C,2,0,0,2.9946001,26.299999,206.28499
GRAS,GRAS1871,O1C2(CCC1C)C(CCC=C2C)(C)C,1,0,0,3.6903999,9.2299995,194.31799
GRAS,GRAS1872,O1C2(CCC1C)C(CCCC2(O)C)(C)C,2,1,0,2.8852,29.459999,212.33299
GRAS,GRAS1873,O1C2(OCC1CO)CC(CCC2C(C)C)C,3,1,2,2.1826,38.689999,228.332
GRAS,GRAS1874,O1C2(\C=C\C(=O)C)C(CCCC12C)(C)C,2,0,2,2.8694,29.6,208.30099
GRAS,GRAS1875,O1CCCC1CCCc1ccccc1,1,0,4,3.1882701,9.2299995,190.286
GRAS,GRAS1876,O=C(CCC(\C=C\C(C)=C)C(C)C)C,1,0,6,3.7600999,17.07,194.31799
GRAS,GRAS1877,O=C(CCC1C(CCC=C1C)(C)C)C,1,0,3,3.7381001,17.07,194.31799
GRAS,GRAS1878,O=C(CCC=1C(CC=CC=1C)(C)C)C,1,0,3,3.6582,17.07,192.302
GRAS,GRAS1879,O=C(CCC=1C(CCCC=1C)(C)C)C,1,0,3,3.8822,17.07,194.31799
GRAS,GRAS1880,O=C(CCCC(CC\C=C(\C)/C)C)C,1,0,7,4.1282001,17.07,196.334
GRAS,GRAS1881,O=C(CCCCCCCCCCC)C,1,0,10,4.4963002,17.07,198.34999
GRAS,GRAS1882,O=C(CC\C=C(\CC\C=C(\C)/C)/C)C,1,0,6,4.0482998,17.07,194.31799
GRAS,GRAS1883,O=C(NCC)C1CC(CCC1C(C)C)C,1,1,4,2.8309,29.1,211.349
GRAS,GRAS1884,O=C(\C=C\C)C1C(CC=CC1C)(C)C,1,0,2,3.3699999,17.07,192.302
GRAS,GRAS1885,O=C(\C=C\C)C1C(CCC=C1C)(C)C,1,0,2,3.5141001,17.07,192.302
GRAS,GRAS1886,O=C(\C=C\C)C=1C(CC=CC=1C)(C)C,1,0,2,3.4342,17.07,190.286
GRAS,GRAS1887,O=C(\C=C\C)C=1C(CCCC=1C)(C)C,1,0,2,3.6582,17.07,192.302
GRAS,GRAS1888,O=C(\C=C\C1C(CCC=C1C)(C)C)C,1,0,2,3.5141001,17.07,192.302
GRAS,GRAS1889,O=C(\C=C\C1C(CCCC1=C)(C)C)C,1,0,2,3.5141001,17.07,192.302
GRAS,GRAS1890,O=C(\C=C\C=1C(CCCC=1C)(C)C)C,1,0,2,3.6582,17.07,192.302
GRAS,GRAS1891,O=C(\C=C\C=C(\CC\C=C(\C)/C)/C)C,1,0,5,3.8243001,17.07,192.302
GRAS,GRAS1892,O=C/C(=C/c1ccccc1)/CCCC,1,0,5,3.4591,17.07,188.26999
GRAS,GRAS1893,O=C1C=C2C(C=CCC2(C)C)(C)C1C,1,0,0,3.1240001,17.07,190.286
GRAS,GRAS1894,O=C1CC(C)(C)\C(=C/C=C/C)\C(=C1)C,1,0,1,3.4342,17.07,190.286
GRAS,GRAS1895,O=C1CCC(CC(OC)=O)C1CCCCC,2,0,7,2.7251,43.369999,226.31599
GRAS,GRAS1896,O=C1CCC(CC(OC)=O)C1C\C=C\CC,2,0,6,2.5011001,43.369999,224.29999
GRAS,GRAS1897,O=C1CCCC1C\C=C\CCCCC,1,0,6,3.8822,17.07,194.31799
GRAS,GRAS1898,O=CC(Cc1ccc(cc1)C(C)C)C,1,0,4,3.18747,17.07,190.286
GRAS,GRAS1899,O=CCCCCCCCCCCCC,1,0,11,4.4963002,17.07,198.34999
GRAS,GRAS1900,O=CCC\C=C/C\C=C/CCCCC,1,0,9,4.0482998,17.07,194.31799
GRAS,GRAS1901,O=C\C(=C/C(CC)C)\c1ccccc1,1,0,4,3.3150001,17.07,188.26999
GRAS,GRAS1902,O=C\C(=C/CC(C)C)\c1ccccc1,1,0,4,3.3150001,17.07,188.26999
GRAS,GRAS1903,O=C\C=C\C=C\C\C=C\CCCCC,1,0,8,3.8243001,17.07,192.302
GRAS,GRAS1904,O=C\C=C\CCCCCCCCCC,1,0,10,4.2722998,17.07,196.334
GRAS,GRAS1905,OC(=O)CCCCCCCCCCCC,2,2,11,4.382,37.299999,214.349
GRAS,GRAS1906,OC(CCC=1C(CC=CC=1C)(C)C)C,1,1,3,3.45,20.23,194.31799
GRAS,GRAS1907,OC(CCC=1C(CCCC=1C)(C)C)C,1,1,3,3.674,20.23,196.334
GRAS,GRAS1908,OC(\C=C\C1C(CCC=C1C)(C)C)C,1,1,2,3.3059001,20.23,194.31799
GRAS,GRAS1909,OC(\C=C\C=1C(CCCC=1C)(C)C)C,1,1,2,3.45,20.23,194.31799
GRAS,GRAS1910,OC1(\C=C\C(O)C)C(CC(=O)C=C1C)(C)C,3,2,2,1.5998,57.529999,224.29999
GRAS,GRAS1911,OC1C=C2C(C=CCC2(C)C)(C)C1C,1,1,0,2.9158001,20.23,192.302
GRAS,GRAS1912,OC\C=C\CCCCCCCCCC,1,1,10,4.0657001,20.23,198.34999
GRAS,GRAS1913,Oc1ccccc1C(OCC\C=C/CC)=O,2,1,6,2.9052999,46.529999,220.26799
GRAS,GRAS1914,c1cc(ccc1-c1ccccc1)C,0,0,1,3.66202,0,168.239
GRAS,GRAS1915,o1ccc(C(OCC)=O)c1-c1ccccc1,1,0,4,3.1233001,39.439999,216.23599
GRAS,GRAS1916,o1cccc1C(OCCCCCCCC)=O,1,0,9,3.7969,39.439999,224.29999
GRAS,GRAS1917,o1cccc1C(OCCc1ccccc1)=O,1,0,5,2.67907,39.439999,216.23599
GRAS,GRAS1918,o1cccc1CCCC(OCCC(C)C)=O,1,0,8,3.19157,39.439999,224.29999
GRAS,GRAS1919,o1cccc1COC(=O)CCCCCCC,1,0,9,3.9497001,39.439999,224.29999
GRAS,GRAS1920,o1cccc1\C=C(\C=O)/c1ccccc1,1,0,3,3.0191,30.209999,198.22099
GRAS,GRAS1921,Fc1c(C(=O)NC2CCCCC2C)c(F)c(F)c(F)c1F,1,1,3,3.6905999,29.1,307.26199
GRAS,GRAS1922,O(C(=O)C(C)C)C1CC2CC(C1=C)C2(C)C,1,0,3,3.1763999,26.299999,222.32799
GRAS,GRAS1923,O(C(=O)C(C)C)C1CC2CCC1(C)C2(C)C,1,0,3,3.4003999,26.299999,224.34399
GRAS,GRAS1924,O(C(=O)C(C)C)CCC(CCCC(C)=C)C,1,0,9,3.9582,26.299999,226.36
GRAS,GRAS1925,O(C(=O)C(C)C)CCC(CC\C=C(\C)/C)C,1,0,8,3.9582,26.299999,226.36
GRAS,GRAS1926,O(C(=O)C(C)C)C\C=C(\CC\C=C(\C)/C)/C,1,0,7,3.8783,26.299999,224.34399
GRAS,GRAS1927,O(C(=O)C)CCCCCCCCCCCC,1,0,12,4.4703999,26.299999,228.37599
GRAS,GRAS1928,O(C(=O)CC(=O)C)C1CC(CCC1C(C)C)C,2,0,5,2.9695001,43.369999,240.34299
GRAS,GRAS1929,O(C(=O)CC(=O)C)C\C=C(\CC\C=C(\C)/C)/C,2,0,8,3.2014,43.369999,238.327
GRAS,GRAS1930,O(C(=O)CC(C)C)CCCCCCCCC,1,0,11,4.3263001,26.299999,228.37599
GRAS,GRAS1931,O(C(=O)CC(C)C)CCCc1ccccc1,1,0,7,3.2084701,26.299999,220.312
GRAS,GRAS1932,O(C(=O)CC(C)C)C\C=C\c1ccccc1,1,0,6,3.2890999,26.299999,218.29599
GRAS,GRAS1933,O(C(=O)CC(O)C)C1CC(CCC1C(C)C)C,2,1,5,2.7613001,46.529999,242.35899
GRAS,GRAS1934,O(C(=O)CCC(O)=O)C1CC(CCC1C(C)C)C,3,2,6,2.8552001,63.599998,256.34198
GRAS,GRAS1935,O(C(=O)CCC)C1CC(CCC1C(C)C)C,1,0,5,3.7904999,26.299999,226.36
GRAS,GRAS1936,O(C(=O)CCC)C1CC2CCC1(C)C2(C)C,1,0,4,3.5445001,26.299999,224.34399
GRAS,GRAS1937,O(C(=O)CCC)CCC(CCCC(C)=C)C,1,0,10,4.1023002,26.299999,226.36
GRAS,GRAS1938,O(C(=O)CCC)CCC(CC\C=C(\C)/C)C,1,0,9,4.1023002,26.299999,226.36
GRAS,GRAS1939,O(C(=O)CCC)CCCCCCCCCC,1,0,12,4.4703999,26.299999,228.37599
GRAS,GRAS1940,O(C(=O)CCC)C\C=C(\CC\C=C(\C)/C)/C,1,0,8,4.0223999,26.299999,224.34399
GRAS,GRAS1941,O(C(=O)CCCCC(OCC(C)C)=O)CC(C)C,2,0,11,2.9452,52.599998,258.358
GRAS,GRAS1942,O(C(=O)CCCCC)CCc1ccccc1,1,0,8,3.3525701,26.299999,220.312
GRAS,GRAS1943,O(C(=O)CCCCC1CCCCC1)CC=C,1,0,8,3.8563001,26.299999,224.34399
GRAS,GRAS1944,O(C(=O)CCCCCC)CCCCCCC,1,0,12,4.4703999,26.299999,228.37599
GRAS,GRAS1945,O(C(=O)CCCCCCC)CCCCCC,1,0,12,4.4703999,26.299999,228.37599
GRAS,GRAS1946,O(C(=O)CCCCCCC)C\C=C\CCC,1,0,11,4.2463999,26.299999,226.36
GRAS,GRAS1947,O(C(=O)CCCCCCCC)CCC(C)C,1,0,11,4.3263001,26.299999,228.37599
GRAS,GRAS1948,O(C(=O)CCCCCCCCC(OCC)=O)CC,2,0,13,3.2334001,52.599998,258.358
GRAS,GRAS1949,O(C(=O)CCCCCCCCC=C)CC=C,1,0,12,4.0223999,26.299999,224.34399
GRAS,GRAS1950,O(C(=O)CCCCCCCCCCC)CC,1,0,12,4.4703999,26.299999,228.37599
GRAS,GRAS1951,O(C(=O)Cc1ccccc1)CCCCCC,1,0,8,3.3525701,26.299999,220.312
GRAS,GRAS1952,O(C(=O)Cc1ccccc1)CC\C=C\CC,1,0,7,3.1285701,26.299999,218.29599
GRAS,GRAS1953,O(C(=O)c1ccccc1)Cc1ccccc1,1,0,4,3.3099999,26.299999,212.248
GRAS,GRAS1954,O(C(=O)c1ccccc1O)c1ccccc1C,2,1,3,2.9198201,46.529999,228.24699
GRAS,GRAS1955,O(C(C)(C)C1CCC(=CC1)C)C(=O)C(C)C,1,0,4,3.7105999,26.299999,224.34399
GRAS,GRAS1956,O(C(C)(C)C1CCC(=CC1)C)C(=O)CCC,1,0,5,3.8547001,26.299999,224.34399
GRAS,GRAS1957,O(C(CC\C=C(\C)/C)(C=C)C)C(=O)C(C)C,1,0,7,3.8766999,26.299999,224.34399
GRAS,GRAS1958,O(C(CC\C=C(\C)/C)(C=C)C)C(=O)CCC,1,0,8,4.0208001,26.299999,224.34399
GRAS,GRAS1959,O(C(Cc1ccccc1)(C)C)C(=O)CCC,1,0,6,3.35097,26.299999,220.312
GRAS,GRAS1960,O(C(Cc1ccccc1)(C)C)C(=O)\C=C\C,1,0,5,3.1269701,26.299999,218.29599
GRAS,GRAS1961,O(C(OC(CO)C)=O)C1CC(CCC1C(C)C)C,2,1,6,2.9812,55.759998,258.358
GRAS,GRAS1962,O(C(OC)CCCCCCCCCCC)C,2,0,12,4.5261998,18.459999,230.392
GRAS,GRAS1963,O(C(OCC(O)C)=O)C1CC(CCC1C(C)C)C,2,1,6,2.9812,55.759998,258.358
GRAS,GRAS1964,O(C(OCC)CC(CCCC(O)(C)C)C)CC,3,1,10,3.3529,38.689999,246.39099
GRAS,GRAS1965,O(C(OCCCC)C)CCc1ccccc1,2,0,8,3.40837,18.459999,222.32799
GRAS,GRAS1966,O(C(OCC\C=C/CC)C)CC\C=C/CC,2,0,10,4.0781999,18.459999,226.36
GRAS,GRAS1967,O(CC(C)C)c1cc2c(cc1)cccc2,1,0,3,3.8745999,9.2299995,200.28099
GRAS,GRAS1968,O(CC(O)(CO)C)C1CC(CCC1C(C)C)C,3,2,5,2.2070999,49.689999,244.375
GRAS,GRAS1969,O(CC)C(OCC)\C=C(\CC\C=C(\C)/C)/C,2,0,8,4.0781999,18.459999,226.36
GRAS,GRAS1970,O(CCC(C)C)C(=O)\C=C\c1ccccc1,1,0,6,3.2890999,26.299999,218.29599
GRAS,GRAS1971,O(CCCC)C(=O)\C=C\CCCCCCC,1,0,11,4.2463999,26.299999,226.36
GRAS,GRAS1972,O(CCCC)c1cc2c(cc1)cccc2,1,0,4,4.0187001,9.2299995,200.28099
GRAS,GRAS1973,O(CCOCCO)C1CC(CCC1C(C)C)C,3,1,7,2.4727001,38.689999,244.375
GRAS,GRAS1974,O(Cc1ccccc1)Cc1ccccc1,1,0,4,3.9361999,9.2299995,198.265
GRAS,GRAS1975,O1C(C)(C1(CC)C(OCC)=O)c1ccccc1,2,0,5,2.9554,38.830002,234.295
GRAS,GRAS1976,O1C(CCCC1=O)CCCCCCCCC,1,0,8,4.2227998,26.299999,226.36
GRAS,GRAS1977,O1C(CCCC1=O)CCC\C=C\CCCC,1,0,7,3.9988,26.299999,224.34399
GRAS,GRAS1978,O1C(CCOC1CCCCC)CCCCC,2,0,8,4.2786002,18.459999,228.37599
GRAS,GRAS1979,O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1)C=C,6,4,4,-0.49169999,99.379997,282.29199
GRAS,GRAS1980,O1C(COC1CCCCCCCCCC)C,2,0,9,4.2786002,18.459999,228.37599
GRAS,GRAS1981,O1CCCC1COC(=O)\C=C\c1ccccc1,2,0,5,2.4219999,35.529999,232.27899
GRAS,GRAS1982,O=C(C(Cc1ccccc1)CC)CCC,1,0,6,3.62447,17.07,204.31299
GRAS,GRAS1983,O=C(NC1CC(CCC1C(C)C)C)C1CC1,1,1,4,2.9734001,29.1,223.36
GRAS,GRAS1984,O=C(NC1CC1)C1CC(CCC1C(C)C)C,1,1,4,2.9734001,29.1,223.36
GRAS,GRAS1985,O=C(NCC(C)C)\C=C\C=C\CCCCC,1,1,9,3.4512999,29.1,223.36
GRAS,GRAS1986,O=C(NCC(C)C)\C=C\CC\C=C/C=C/C,1,1,8,3.2272999,29.1,221.34399
GRAS,GRAS1987,O=C(NCC(C)C)\C=C\CC\C=C\C=C\C,1,1,8,3.2272999,29.1,221.34399
GRAS,GRAS1988,O=C(NC\C=C(\CC\C=C(\C)/C)/C)C1CC1,1,1,7,3.2053001,29.1,221.34399
GRAS,GRAS1989,O=C(\C(=C\C1C(CCC=C1C)(C)C)\C)C,1,0,2,3.9042001,17.07,206.32899
GRAS,GRAS1990,O=C(\C(=C\C=1C(CCCC=1C)(C)C)\C)C,1,0,2,4.0482998,17.07,206.32899
GRAS,GRAS1991,O=C(\C=C\C1C(C)(C)C(CC=C1C)C)C,1,0,2,3.7600999,17.07,206.32899
GRAS,GRAS1992,O=C(\C=C\C1C(CC=CC1C)(C)C)CC,1,0,3,3.7600999,17.07,206.32899
GRAS,GRAS1993,O=C(\C=C\C1C(CCC=C1C)(C)C)CC,1,0,3,3.9042001,17.07,206.32899
GRAS,GRAS1994,O=C(\C=C\C=1C(CCCC=1C)(C)C)CC,1,0,3,4.0482998,17.07,206.32899
GRAS,GRAS1995,O=C/C(=C/c1ccccc1)/CCCCC,1,0,6,3.8492,17.07,202.297
GRAS,GRAS1996,O=CC(CCCC(CC\C=C(\C)/C)C)C,1,0,8,4.3741999,17.07,210.36099
GRAS,GRAS1997,O=CCCCCCCCCCCC(C)C,1,0,11,4.7423,17.07,212.377
GRAS,GRAS1998,O=CCCCCCCCCCCCCC,1,0,12,4.8864002,17.07,212.377
GRAS,GRAS1999,O=CCCCCCC\C=C/CCCCC,1,0,11,4.6623998,17.07,210.36099
GRAS,GRAS2000,O=C\C=C\CCCCCCCCCCC,1,0,11,4.6623998,17.07,210.36099
GRAS,GRAS2001,OC(=O)CCCCCCCCCCCCC,2,2,12,4.7721,37.299999,228.37599
GRAS,GRAS2002,OC(=O)c1ccccc1NC(=O)c1ccccc1,3,3,4,2.6371,66.400002,241.24599
GRAS,GRAS2003,OC(C(=O)c1ccccc1)c1ccccc1,2,1,3,2.6984,37.299999,212.248
GRAS,GRAS2004,OC(C(\C=C\C1CC=C(C)C1(C)C)C)C,1,1,3,3.5518999,20.23,208.345
GRAS,GRAS2005,OC/C(=C\c1ccccc1)/CCCCC,1,1,6,3.6426001,20.23,204.31299
GRAS,GRAS2006,Oc1ccccc1C(=O)CCc1ccncc1,3,1,4,2.60267,50.189999,227.263
GRAS,GRAS2007,Oc1ccccc1C(OCc1ccccc1)=O,2,1,4,3.0156,46.529999,228.24699
GRAS,GRAS2008,S(C(C(=O)CCCC)CCC)c1ccoc1C,1,0,8,4.60812,30.209999,254.394
GRAS,GRAS2009,S(C(CC(=O)C=1C(CCCC=1C)(C)C)C)C,1,0,4,4.2237,17.07,240.411
GRAS,GRAS2010,S(CC(C(C)C)C(=O)C(C)C)c1ccoc1C,1,0,6,4.1774201,30.209999,254.394
GRAS,GRAS2011,S(SCc1ccccc1)Cc1ccccc1,0,0,5,5.3010001,0,246.39799
GRAS,GRAS2012,S(Sc1ccccc1C)c1ccccc1C,0,0,3,5.1028399,0,246.39799
GRAS,GRAS2013,SC(CC(OCCC(C)C)=O)C(OCCC(C)C)=O,2,0,11,2.8534999,91.400002,290.42398
GRAS,GRAS2014,n1ccccc1CCCc1ccccc1,1,0,4,3.25684,12.89,197.28099
GRAS,GRAS2015,o1cc(cc1Cc1occc1)Cc1occc1,0,0,4,3.64714,39.419998,228.24699
GRAS,GRAS2016,o1cccc1CCCCCCCCCC,0,0,9,4.96277,13.14,208.345
GRAS,GRAS2017,s1cnc(C)c1CCOC(=O)CCCCCCC,2,0,10,3.8976901,39.189999,269.409
GRAS,GRAS2018,C(=C\C\C=C(\C=C)/C)(/CC\C=C(\C)/C)\C,0,0,6,5.2014999,0,204.35699
GRAS,GRAS2019,C12C(CC1(C)C)C(CCC=C(CC2)C)=C,0,0,0,4.7252002,0,204.35699
GRAS,GRAS2020,C1C2(C(CCC1C(C)=C)=CCCC2C)C,0,0,1,4.7252002,0,204.35699
GRAS,GRAS2021,C1C\C(\CC=C1C)=C(/CC\C=C(\C)/C)\C,0,0,3,5.1795001,0,204.35699
GRAS,GRAS2022,O(C(=O)C(CC)C)C1CC2CCC1(C)C2(C)C,1,0,4,3.7904999,26.299999,238.37099
GRAS,GRAS2023,O(C(=O)C(CC)C)C\C=C(\CC\C=C(\C)/C)/C,1,0,8,4.2684002,26.299999,238.37099
GRAS,GRAS2024,O(C(=O)C(O)C)CCCCCCCCCCCC,2,1,13,3.8313,46.529999,258.40201
GRAS,GRAS2025,O(C(=O)C1NC(=O)CC1)C1CC(CCC1C(C)C)C,2,1,4,2.2690001,55.400002,267.36899
GRAS,GRAS2026,O(C(=O)CC(=O)CCCCCCCCC)CC(O)CO,4,2,14,1.9827,83.830002,288.384
GRAS,GRAS2027,O(C(=O)CC(C)C)C1CC(CCC1C(C)C)C,1,0,5,4.0365,26.299999,240.38699
GRAS,GRAS2028,O(C(=O)CC(C)C)C1CC2CCC1(C)C2(C)C,1,0,4,3.7904999,26.299999,238.37099
GRAS,GRAS2029,O(C(=O)CC(C)C)CCC(CCCC(C)=C)C,1,0,10,4.3483,26.299999,240.38699
GRAS,GRAS2030,O(C(=O)CC(C)C)C\C=C(\CC\C=C(\C)/C)/C,1,0,8,4.2684002,26.299999,238.37099
GRAS,GRAS2031,O(C(=O)CC(C)C)c1ccc(cc1OC)CC=C,2,0,7,3.37517,35.529999,248.32199
GRAS,GRAS2032,O(C(=O)CC)CCCCCCCCCCCC,1,0,13,4.8604999,26.299999,242.403
GRAS,GRAS2033,O(C(=O)CCCC(O)=O)C1CC(CCC1C(C)C)C,3,2,7,3.2453001,63.599998,270.36899
GRAS,GRAS2034,O(C(=O)CCCC(O)CCCCCCC)CC(O)CO,4,3,14,1.7745,86.989998,290.39999
GRAS,GRAS2035,O(C(=O)CCCC)C1CC2CCC1(C)C2(C)C,1,0,5,3.9346001,26.299999,238.37099
GRAS,GRAS2036,O(C(=O)CCCC)CCC(CC\C=C(\C)/C)C,1,0,10,4.4924002,26.299999,240.38699
GRAS,GRAS2037,O(C(=O)CCCC)C\C=C(\CC\C=C(\C)/C)/C,1,0,9,4.4124999,26.299999,238.37099
GRAS,GRAS2038,O(C(=O)CCCCC)CCCc1ccccc1,1,0,9,3.7426701,26.299999,234.33899
GRAS,GRAS2039,O(C(=O)CCCCCC)CCCCCCCC,1,0,13,4.8604999,26.299999,242.403
GRAS,GRAS2040,O(C(=O)CCCCCC1CCCCC1)CC=C,1,0,9,4.2463999,26.299999,238.37099
GRAS,GRAS2041,O(C(=O)CCCCCCC)CCCCCCC,1,0,13,4.8604999,26.299999,242.403
GRAS,GRAS2042,O(C(=O)CCCCCCC)c1ccc(cc1)C,1,0,8,4.26092,26.299999,234.33899
GRAS,GRAS2043,O(C(=O)CCCCCCCC)CCCCCC,1,0,13,4.8604999,26.299999,242.403
GRAS,GRAS2044,O(C(=O)CCCCCCCCC=C)CC(C)C,1,0,12,4.4924002,26.299999,240.38699
GRAS,GRAS2045,O(C(=O)CCCCCCCCC=C)CCCC,1,0,13,4.6364999,26.299999,240.38699
GRAS,GRAS2046,O(C(=O)CCCCCCCCCCCCC)C,1,0,13,4.8604999,26.299999,242.403
GRAS,GRAS2047,O(C(=O)CNC(=O)C1CC(CCC1C(C)C)C)CC,2,1,7,2.3741,55.400002,269.38498
GRAS,GRAS2048,O(C(=O)Cc1ccc(cc1)C(C)(C)C)CCC,1,0,6,3.4797699,26.299999,234.33899
GRAS,GRAS2049,O(C(=O)Cc1ccccc1)c1ccc(cc1)C,1,0,4,3.14309,26.299999,226.27499
GRAS,GRAS2050,O(C(=O)Cc1ccccc1)c1ccccc1OC,2,0,5,2.8432701,35.529999,242.27399
GRAS,GRAS2051,O(C(=O)\C(=C\C)\C)C\C=C(\CC\C=C(\C)/C)/C,1,0,7,4.1884999,26.299999,236.355
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GRAS,GRAS2053,O(C(=O)c1ccccc1)CC(CCCC)CC,1,0,8,4.0598001,26.299999,234.33899
GRAS,GRAS2054,O(C(=O)c1ccccc1)CCc1ccccc1,1,0,5,3.0860701,26.299999,226.27499
GRAS,GRAS2055,O(C(=O)c1ccccc1N)CCc1ccccc1,1,1,5,2.6682701,52.32,241.28999
GRAS,GRAS2056,O(C(C)(C)C1CCC(=CC1)C)C(=O)CC(C)C,1,0,5,4.1006999,26.299999,238.37099
GRAS,GRAS2057,O(C(CC\C=C(\C)/C)(C=C)C)C(=O)CC(C)C,1,0,8,4.2667999,26.299999,238.37099
GRAS,GRAS2058,O(C(CCc1ccccc1)(C)C)C(=O)C(C)C,1,0,6,3.5969701,26.299999,234.33899
GRAS,GRAS2059,O(C(COC(=O)CCC)COC(=O)CCC)C(=O)CCC,3,0,14,2.3849001,78.900002,302.367
GRAS,GRAS2060,O(C(COC(=O)CCCCC)C)C(=O)CCCCC,2,0,13,3.6219001,52.599998,272.38498
GRAS,GRAS2061,O(C(COC(OCC)C)COC(OCC)C)C(OCC)C,6,0,14,2.5523,55.380001,308.41498
GRAS,GRAS2062,O(C(\C=C\C=1C(CCCC=1C)(C)C)C)C(=O)C,1,0,4,4.0208001,26.299999,236.355
GRAS,GRAS2063,O(C)c1cc(O)c(cc1)C(=O)CCc1ncccc1,4,1,5,2.61127,59.419998,257.289
GRAS,GRAS2064,O(C/C(=C\c1ccccc1)/CCCCC)C=O,1,0,8,3.8232999,26.299999,232.323
GRAS,GRAS2065,O(CCC(CC\C=C(\C)/C)C)C(=O)\C(=C\C)\C,1,0,8,4.2684002,26.299999,238.37099
GRAS,GRAS2066,O(Cc1ccccc1)C(=O)Cc1ccccc1,1,0,5,3.2388699,26.299999,226.27499
GRAS,GRAS2067,O1C2(CCC1C)C(CCCC2(OC(=O)C)C)(C)C,2,0,2,3.4560001,35.529999,254.37
GRAS,GRAS2068,O1C2CCC(C3C(CCC12C)C(C3)(C)C)=C,1,0,0,3.9363999,12.53,220.35599
GRAS,GRAS2069,O1CCCCCCCCCCCCCCC1=O,1,0,0,4.6145,26.299999,240.38699
GRAS,GRAS2070,O1CCOC(=O)CCCCCCCCCCCC1=O,2,0,0,3.3775001,52.599998,270.36899
GRAS,GRAS2071,O1c2c(C(=O)CC1c1cc(O)c(O)cc1)c(O)cc(O)c2,6,4,1,2.3110001,107.22,288.255
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GRAS,GRAS2074,O=C(CCCCCCCCCCCCC)C,1,0,12,5.2765002,17.07,226.40399
GRAS,GRAS2075,O=C(Cc1ccccc1)Cc1ccccc1,1,0,4,3.0408399,17.07,210.276
GRAS,GRAS2076,O=C/C(=C/c1ccccc1)/CCCCCC,1,0,7,4.2392998,17.07,216.32399
GRAS,GRAS2077,O=C1CC(C)C2(CC(C=CC2=C1)C(C)=C)C,1,0,1,3.6802001,17.07,216.32399
GRAS,GRAS2078,O=C1CC(C)C2(CC(CCC2=C1)C(C)=C)C,1,0,1,3.9042001,17.07,218.34
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GRAS,GRAS2085,OC(CC\C=C(\CC\C=C(\C)/C)/C)(C=C)C,1,1,7,4.3962998,20.23,222.37199
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GRAS,GRAS2087,OC1(C2CC3(C(CCC3C)C2(C)C)CC1)C,1,1,0,3.6098001,20.23,222.37199
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GRAS,GRAS2091,OCC1(CC1CC1CC2CC2(C)C1(C)C)C,1,1,3,3.4672999,20.23,222.37199
GRAS,GRAS2092,OCCC(CC\C=C(\CC\C=C(\C)/C)/C)C,1,1,8,4.4777999,20.23,224.388
GRAS,GRAS2093,OC\C(=C\CCC1(C2CC(CC2)C1=C)C)\C,1,1,4,3.6975999,20.23,220.35599
GRAS,GRAS2094,OC\C=C(\CC\C=C(\CC\C=C(\C)/C)/C)/C,1,1,7,4.3979001,20.23,222.37199
GRAS,GRAS2095,Oc1cc(O)cc(O)c1C(=O)CCc1ccc(O)cc1,5,4,4,2.32447,97.989998,274.272
GRAS,GRAS2096,Oc1ccccc1C(OCCc1ccccc1)=O,2,1,5,2.7916701,46.529999,242.27399
GRAS,GRAS2097,S1(=O)(=O)N=C(N)c2c(N1)cccc2OCC(C(=O)NCCC)(C)C,5,3,7,0.99339998,122.88,354.431
GRAS,GRAS2098,S1C(NC(SC1CC(C)C)CC(C)C)CC(C)C,1,1,6,5.1725998,12.03,289.552
GRAS,GRAS2099,o1cccc1COC(=O)CCCCCCCCC,1,0,11,4.7298999,39.439999,252.35399
GRAS,GRAS2100,O(C(=O)C(C)C)CCCCCCCCCCCC,1,0,13,5.1065001,26.299999,256.42999
GRAS,GRAS2101,O(C(=O)C(CC)CC)C\C=C(\CC\C=C(\C)/C)/C,1,0,9,4.6585002,26.299999,252.39799
GRAS,GRAS2102,O(C(=O)C)C/C(=C\c1ccccc1)/CCCCC,1,0,8,4.2133999,26.299999,246.34999
GRAS,GRAS2103,O(C(=O)CCC(=O)N(C)C)C1CC(CCC1C(C)C)C,2,0,7,2.8587999,46.610001,283.41199
GRAS,GRAS2104,O(C(=O)CCC)CCCCCCCCCCCC,1,0,14,5.2505999,26.299999,256.42999
GRAS,GRAS2105,O(C(=O)CCCCC)C\C=C(\CC\C=C(\C)/C)/C,1,0,10,4.8025999,26.299999,252.39799
GRAS,GRAS2106,O(C(=O)CCCCCCC)CCCCCCCC,1,0,14,5.2505999,26.299999,256.42999
GRAS,GRAS2107,O(C(=O)CCCCCCC)CCc1ccccc1,1,0,10,4.1327701,26.299999,248.366
GRAS,GRAS2108,O(C(=O)CCCCCCCCC)CCCCCC,1,0,14,5.2505999,26.299999,256.42999
GRAS,GRAS2109,O(C(=O)CCCCCCCCCCC)CCCC,1,0,14,5.2505999,26.299999,256.42999
GRAS,GRAS2110,O(C(=O)CCCCCCCCCCCCC)CC,1,0,14,5.2505999,26.299999,256.42999
GRAS,GRAS2111,O(C(=O)Cc1ccccc1)CCCCCCCC,1,0,10,4.1327701,26.299999,248.366
GRAS,GRAS2112,O(C(=O)Cc1ccccc1)CCc1ccccc1,1,0,6,3.01494,26.299999,240.30199
GRAS,GRAS2113,O(C(=O)c1ccccc1)C\C=C\c1ccccc1,1,0,5,3.5567999,26.299999,238.286
GRAS,GRAS2114,O(C(C(OC(=O)C)C(OC(=O)C)C=O)C(OC(=O)C)COC(=O)C)C(=O)C,6,0,15,-0.5248,148.57001,390.341
GRAS,GRAS2115,O(C(CC\C=C(\C)/C)(C=C)C)C(=O)CCCCC,1,0,10,4.8010001,26.299999,252.39799
GRAS,GRAS2116,O(C(Cc1ccccc1)(C)C)C(=O)CCCCC,1,0,8,4.1311698,26.299999,248.366
GRAS,GRAS2117,O(C(OC)/C(=C/c1ccccc1)/CCCCC)C,2,0,8,4.2691998,18.459999,248.366
GRAS,GRAS2118,O(C(OCC(C)C)Cc1ccccc1)CC(C)C,2,0,8,3.9003699,18.459999,250.38199
GRAS,GRAS2119,O(C(\C(=C\C1C(CCC=C1C)(C)C)\C)C)C(=O)C,1,0,4,4.2667999,26.299999,250.38199
GRAS,GRAS2120,O(C)c1cc(cc(-c2cc(cc(OC)c2O)C=O)c1O)C=O,6,2,5,2.4070001,93.059998,302.28198
GRAS,GRAS2121,O(C)c1ccc(cc1)COC(=O)Cc1ccccc1,2,0,6,3.2474699,35.529999,256.30099
GRAS,GRAS2122,O(C)c1ccc(cc1O)CCC(=O)c1ccc(O)cc1O,5,3,5,2.62747,86.989998,288.29898
GRAS,GRAS2123,O(CC(NC(=O)c1cc(C)c(cc1)C)CC(C)C)C,2,1,7,3.0943401,38.330002,263.38098
GRAS,GRAS2124,O(CCCCCCC)C(=O)\C=C\c1ccccc1,1,0,9,4.2133999,26.299999,246.34999
GRAS,GRAS2125,O(Cc1ccccc1)C(=O)CCCCCCCC,1,0,10,4.7467999,26.299999,248.366
GRAS,GRAS2126,O(Cc1ccccc1)C(=O)\C=C\c1ccccc1,1,0,5,3.7096,26.299999,238.286
GRAS,GRAS2127,O1C(CCCC1=O)CCCCCCCCCCC,1,0,10,5.0029998,26.299999,254.414
GRAS,GRAS2128,O1C(OCC1COC(=O)CCCC(O)CCCCC)(C)C,4,1,11,2.7925999,64.989998,302.41098
GRAS,GRAS2129,O1C2(C(CC1=O)C1(C(CC2)C(CCC1)(C)C)C)C,1,0,0,3.9346001,26.299999,250.38199
GRAS,GRAS2130,O1CCC2C3(C(CCC12C)C(CCC3)(C)C)C,1,0,0,4.408,9.2299995,236.399
GRAS,GRAS2131,O1CCCCCCCCC\C=C\CCCCC1=O,1,0,0,4.7806001,26.299999,252.39799
GRAS,GRAS2132,O1CCCCCC\C=C\CCCCCCCC1=O,1,0,0,4.7806001,26.299999,252.39799
GRAS,GRAS2133,O1c2c(C(=O)CC1c1cc(O)c(OC)cc1)c(O)cc(O)c2,6,3,2,2.6140001,96.220001,302.28198
GRAS,GRAS2134,O1c2c(C(=O)C[C@@H]1c1cc(O)c(OC)cc1)c(O)ccc2,5,2,2,2.9084001,75.989998,286.28299
GRAS,GRAS2135,O1c2cc(O)ccc2CCC1c1cc(O)c(OC)cc1,4,2,2,3.2681701,58.919998,272.29999
GRAS,GRAS2136,O=C(\C=C\C1C(CCC=C1C)(C)C)CCC=C,1,0,5,4.4604001,17.07,232.36699
GRAS,GRAS2137,O=C/C(=C/CCCCCCC)/CCCCCC,1,0,12,5.4425998,17.07,238.41499
GRAS,GRAS2138,O=C1CC(CCCCCCCCCCCC1)C,1,0,0,5.2765002,17.07,238.41499
GRAS,GRAS2139,OC(=O)CCCCCCCCCCCCCCC,2,2,14,5.5523,37.299999,256.42999
GRAS,GRAS2140,OCCCCCCCCCCCCCCCC,1,1,14,5.46,20.23,242.44699
GRAS,GRAS2141,S(Cc1ncccc1)c1[nH]nc(n1)-c1cccc(OC)c1OC,6,2,6,3.4426,72.919998,328.396
GRAS,GRAS2142,s1cnc(C)c1CCOC(=O)CCCCCCCCC,2,0,12,4.6778898,39.189999,297.46298
GRAS,GRAS2143,O(C(=O)C)C1CC(C2C(C/C(/C2)=C(/C)\C)C(=C1)C)C,1,0,2,4.2667999,26.299999,262.39301
GRAS,GRAS2144,O(C(=O)C)C\C(=C\CCC1(C2CC(CC2)C1=C)C)\C,1,0,6,4.2684002,26.299999,262.39301
GRAS,GRAS2145,O(C(=O)C)C\C=C(\CC\C=C(\CC\C=C(\C)/C)/C)/C,1,0,9,4.9686999,26.299999,264.409
GRAS,GRAS2146,O(C(=O)CC(=O)CCCCCCCCCCC)CC(O)CO,4,2,16,2.7629001,83.830002,316.43799
GRAS,GRAS2147,O(C(=O)CC(NC(=O)NC1CC(CCC1C(C)C)C)C)CC,2,2,9,3.0881,67.43,312.45398
GRAS,GRAS2148,O(C(=O)CCCCCCC)CCCCCCCCC,1,0,15,5.6406999,26.299999,270.457
GRAS,GRAS2149,O(C(=O)CCCCCCCCCCC)CCC(C)C,1,0,14,5.4966002,26.299999,270.457
GRAS,GRAS2150,O(C(=O)Cc1ccccc1)C\C=C\c1ccccc1,1,0,6,3.4856701,26.299999,252.31299
GRAS,GRAS2151,O(C(=O)c1ccccc1)C(CC\C=C(\C)/C)(C=C)C,1,0,7,4.5345001,26.299999,258.36099
GRAS,GRAS2152,O(C(=O)c1ccccc1)C(COC(=O)c1ccccc1)C,2,0,7,3.0889001,52.599998,284.311
GRAS,GRAS2153,O(C(=O)c1ccccc1)C\C=C(\CC\C=C(\C)/C)/C,1,0,7,4.5360999,26.299999,258.36099
GRAS,GRAS2154,O(C(=O)c1ccccc1)c1ccc(cc1OC)CC=C,2,0,6,3.6428699,35.529999,268.31198
GRAS,GRAS2155,O(C(=O)c1ccccc1N)C(CC\C=C(\C)/C)(C=C)C,1,1,7,4.1167002,52.32,273.37601
GRAS,GRAS2156,O(C(=O)c1ccccc1N)CCC(CC\C=C(\C)/C)C,1,1,8,4.1982002,52.32,275.392
GRAS,GRAS2157,O(C(=O)c1ccccc1N)c1cc2c(cc1)cccc2,1,1,3,3.6412001,52.32,263.29599
GRAS,GRAS2158,O(C(C)(C)C1CCC(=CC1)C)C(=O)c1ccccc1N,1,1,4,3.9505999,52.32,273.37601
GRAS,GRAS2159,O(C(C)C)C(=O)CCCCCCCCCCCCC,1,0,14,5.6391001,26.299999,270.457
GRAS,GRAS2160,O(C(OCCCCCC)CCCCC)CCC(C)C,2,0,14,5.5524001,18.459999,272.47299
GRAS,GRAS2161,O(C)c1cc(ccc1O)CCC(=O)CCCCCCC,3,1,10,4.26297,46.529999,278.392
GRAS,GRAS2162,O(C)c1cc(ccc1O)CNC(=O)CCCCCCCC,3,2,11,4.0339999,58.560001,293.40698
GRAS,GRAS2163,O(CCc1ccccc1)C(=O)\C=C\c1ccccc1,1,0,6,3.4856701,26.299999,252.31299
GRAS,GRAS2164,O(Cc1ccccc1)c1ccc(cc1OC)\C=C\C,2,0,5,4.5737,18.459999,254.32899
GRAS,GRAS2165,O1c2cc(ccc2OC1)\C=C\C=C\C(=O)N1CCCCC1,3,0,4,2.9972,38.77,285.34299
GRAS,GRAS2166,O=C(C)c1cc(cc2c1CCC2(C)C)C(C)(C)C,1,0,2,4.41047,17.07,244.37799
GRAS,GRAS2167,O=C1CCCCCCC\C=C/CCCCCCC1,1,0,0,5.5867,17.07,250.42599
GRAS,GRAS2168,O(C(=O)CCCCCCCCC(OCCCC)=O)CCCC,2,0,17,4.7937999,52.599998,314.466
GRAS,GRAS2169,O(C(=O)CCCCCCCCC)CCc1ccccc1,1,0,12,4.9129701,26.299999,276.41998
GRAS,GRAS2170,O(C(=O)CCCCCCCCCCCCCCC)CC,1,0,16,6.0307999,26.299999,284.48398
GRAS,GRAS2171,O(C(=O)Cc1ccccc1)CCC(CCCC(C)=C)C,1,0,10,4.5448699,26.299999,274.40399
GRAS,GRAS2172,O(C(=O)Cc1ccccc1)CCC(CC\C=C(\C)/C)C,1,0,9,4.5448699,26.299999,274.40399
GRAS,GRAS2173,O(C(=O)Cc1ccccc1)C\C=C(\CC\C=C(\C)/C)/C,1,0,8,4.4649701,26.299999,272.388
GRAS,GRAS2174,O(C(=O)Cc1ccccc1)c1ccc(cc1OC)\C=C\C,2,0,6,3.87637,35.529999,282.33899
GRAS,GRAS2175,O(C(=O)\C=C\c1ccccc1)C\C=C\c1ccccc1,1,0,6,3.9563999,26.299999,264.32401
GRAS,GRAS2176,O(C(CC\C=C(\C)/C)(C=C)C)C(=O)CCCCCCC,1,0,12,5.5812001,26.299999,280.452
GRAS,GRAS2177,O(C(CC\C=C(\C)/C)(C=C)C)C(=O)Cc1ccccc1,1,0,8,4.4633698,26.299999,272.388
GRAS,GRAS2178,O(C(OCCCCCC)CCCCC)CCCCCC,2,0,16,6.0865998,18.459999,286.5
GRAS,GRAS2179,O(C)c1c(cccc1OC)CNC(=O)C(=O)NCCc1ncccc1,5,2,10,1.34027,89.550003,343.383
GRAS,GRAS2180,O(C)c1cc(OC)ccc1CNC(=O)C(=O)NCCc1ncccc1,5,2,10,1.34027,89.550003,343.383
GRAS,GRAS2181,O(C)c1cc(ccc1CNC(=O)C(=O)NCCc1ncccc1)C,4,2,9,1.64009,80.32,327.384
GRAS,GRAS2182,O(C)c1cc(ccc1O)CNC(=O)CCCC\C=C\C(C)C,3,2,10,4.0560002,58.560001,305.418
GRAS,GRAS2183,O(C)c1ccc(NC(=O)C2CC(CCC2C(C)C)C)cc1,2,1,5,4.3421001,38.330002,289.41901
GRAS,GRAS2184,O(CC(C)C)c1cc(O)c(cc1)C(=O)CCc1ncccc1,4,1,7,3.63747,59.419998,299.37
GRAS,GRAS2185,O(CCCc1ccccc1)C(=O)\C=C\c1ccccc1,1,0,7,3.8757701,26.299999,266.34
GRAS,GRAS2186,O1C(CCC1=O)CCCCCCCCCCCCCC,1,0,13,5.7831998,26.299999,282.46799
GRAS,GRAS2187,O1C(CCCC1=O)CCCCCCCCCCCCC,1,0,12,5.7831998,26.299999,282.46799
GRAS,GRAS2188,O=C(CC\C=C(\CC\C=C(\CC\C=C(\C)/C)/C)/C)C,1,0,9,5.7747998,17.07,262.43698
GRAS,GRAS2189,O=C(NCCc1ncccc1)C1CC(CCC1C(C)C)C,2,1,6,3.4486699,41.990002,288.435
GRAS,GRAS2190,O=CCCCCCCC\C=C\CCCCCCCC,1,0,15,6.2227998,17.07,266.46899
GRAS,GRAS2191,OC(=O)CCCCCCCCCCCCCCCCC,2,2,16,6.3325,37.299999,284.48398
GRAS,GRAS2192,OC(=O)CCCCCCC\C=C/C\C=C/CCCCC,2,2,14,5.8845,37.299999,280.452
GRAS,GRAS2193,OC(=O)CCCCCCC\C=C/C\C=C/C\C=C\CC,2,2,13,5.6605,37.299999,278.436
GRAS,GRAS2194,OC(=O)CCCCCCC\C=C\CCCCCCCC,2,2,15,6.1085,37.299999,282.46799
GRAS,GRAS2195,OCCCCCCCC\C=C/CCCCCCCC,1,1,15,6.0162001,20.23,268.48499
GRAS,GRAS2196,Oc1ccc(cc1-c1cc(ccc1O)CC=C)CC=C,2,2,5,4.2217398,40.459999,266.34
GRAS,GRAS2197,S(Cc1ccccc1)C(SCc1ccccc1)CCC,0,0,8,6.5121999,0,302.50601
GRAS,GRAS2198,O(C(=O)C(O)C)CCCCCCCCCCCCCCCC,2,1,17,5.3916998,46.529999,314.50998
GRAS,GRAS2199,O(C(=O)CC(=O)CCCCCCCCCCCCC)CC(O)CO,4,2,18,3.5431001,83.830002,344.492
GRAS,GRAS2200,O(C(=O)CC(C)C)C/C(=C/c1ccccc1)/CCCCC,1,0,10,5.2396002,26.299999,288.431
GRAS,GRAS2201,O(C(=O)CCCCCCCCCCC)c1ccc(cc1)C,1,0,12,5.8213201,26.299999,290.44699
GRAS,GRAS2202,O(C(=O)CCCCCCC\C=C\C\C=C\C\C=C\CC)C,1,0,14,5.7488999,26.299999,292.46298
GRAS,GRAS2203,O(C(C)(C)C1CCC(=CC1)C)C(=O)\C=C\c1ccccc1,1,0,5,4.7680001,26.299999,284.39899
GRAS,GRAS2204,O(C(CC\C=C(\C)/C)(C=C)C)C(=O)\C=C\c1ccccc1,1,0,8,4.9341002,26.299999,284.39899
GRAS,GRAS2205,O(C(COC(=O)CCCCCCC)C)C(=O)CCCCCCC,2,0,17,5.1823001,52.599998,328.49298
GRAS,GRAS2206,O(C)c1cc(ccc1CNC(=O)C(=O)NCCc1ncc(cc1)C)C,4,2,9,1.9485101,80.32,341.41098
GRAS,GRAS2207,O(CC(C(=O)NC(C)C)(C)C)c1c2c(nc(C)c(C(O)=O)c2N)ccc1,5,4,7,2.7532201,114.54,359.42599
GRAS,GRAS2208,O=C(Nc1ccc(cc1)CC#N)C1CC(CCC1C(C)C)C,2,1,6,4.3995538,52.889999,298.42999
GRAS,GRAS2209,O=C(Nc1ccc(cc1)CC(=O)N)C1CC(CCC1C(C)C)C,2,2,6,3.36127,72.190002,316.44501
GRAS,GRAS2210,o1nc(C)c(Cn2ncc(N3C(=O)CN(Cc4cc(O)ccc4)C3=O)c2)c1C,5,1,5,2.7434399,104.7,381.392
GRAS,GRAS2211,O(C(=O)C)CCCCCCCC\C=C/CCCCCCCC,1,0,17,6.5869999,26.299999,310.522
GRAS,GRAS2212,O(C(=O)CCCCCCCCCCCCCCCCC)CC,1,0,18,6.8109999,26.299999,312.53799
GRAS,GRAS2213,O(C(=O)CCCCCCC\C=C\CCCCCCCC)CC,1,0,17,6.5869999,26.299999,310.522
GRAS,GRAS2214,O(C(CC(OCCCC)=O)(CC(OCCCC)=O)C(OCCCC)=O)C(=O)C,4,0,19,3.0984001,105.2,402.48398
GRAS,GRAS2215,O(C(CCCCC(O)=O)CCCC)C(=O)CCCC\C=C\CCC,3,2,17,5.6501002,63.599998,340.504
GRAS,GRAS2216,O(C(CCCCC(O)=O)CCCC)C(=O)CCC\C=C\CCCC,3,2,17,5.6501002,63.599998,340.504
GRAS,GRAS2217,O(C\C=C(\CC\C=C(\C)/C)/C)C\C=C(\CC\C=C(\C)/C)/C,1,0,10,6.3884001,9.2299995,290.491
GRAS,GRAS2218,O1CC(Cc2cc(OC)c(O)cc2)C(Cc2cc(OC)c(O)cc2)C1=O,5,2,6,2.6893401,85.220001,358.38998
GRAS,GRAS2219,O1c2cc(ccc2OC1)CCNC(=O)\C=C\c1cc(OC)c(OC)cc1,5,1,8,2.80457,66.019997,355.38998
GRAS,GRAS2220,O=C/C(=C\CCCCCCCCC)/CCCCCCCC,1,0,16,7.0029998,17.07,294.52298
GRAS,GRAS2221,OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC,2,2,14,6.2167001,37.299999,304.474
GRAS,GRAS2222,OC1(CCC2C(CCCC2(C)C)(C)C1CCC(O)(C=C)C)C,2,2,4,4.6971998,40.459999,308.50598
GRAS,GRAS2223,OC\C=C(\CCCC(CCCC(CCCC(C)C)C)C)/C,1,1,13,6.3641,20.23,296.539
GRAS,GRAS2224,O(C(=O)CCCCCCCCCCCCCCCCC)CC(O)C,2,1,19,6.1718998,46.529999,342.564
GRAS,GRAS2225,O(C(=O)CCCCCCCCCCCCCCCCC)CC(O)CO,3,2,20,5.1443,66.760002,358.56299
GRAS,GRAS2226,O(C(=O)CCCCCCC\C=C\CCCCCCCC)CC(O)CO,3,2,19,4.9203,66.760002,356.547
GRAS,GRAS2227,O(C)c1cc(ccc1OC)CCNC(=O)\C=C\c1cc(OC)c(OC)cc1,5,1,10,3.09307,66.019997,371.43298
GRAS,GRAS2228,O1C(C)C(O)C(O)C(O)C1OC1=C(Oc2c(C1=O)c(O)cc(O)c2)c1cc(O)c(O)c(O)c1,11,8,3,0.0026,206.60001,464.379
GRAS,GRAS2229,O1C(CO)C(O)C(O)C(O)C1Oc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O)c1,10,7,7,-0.20242999,177.14,436.41299
GRAS,GRAS2230,O1C(OCC1COC1CC(CCC1C(C)C)C)c1cc(OC)c(O)cc1,5,1,6,4.3877001,57.150002,364.48199
GRAS,GRAS2231,o1nc(C)c(Cn2ncc(N3C(=O)C(N(Cc4cc(O)ccc4)C3=O)(C)C)c2)c1C,5,1,5,3.5220399,104.7,409.44598
GRAS,GRAS2232,O(C(=O)C)C\C=C(\CCCC(CCCC(CCCC(C)C)C)C)/C,1,0,15,6.9348998,26.299999,338.57599
GRAS,GRAS2233,O(C(=O)CCCCC(OCCCCCCCC)=O)CCCCCCCC,2,0,21,6.3541999,52.599998,370.57401
GRAS,GRAS2234,O(C(=O)CCCCCCCCCCCCCCCCC)CCCC,1,0,20,7.5911999,26.299999,340.59198
GRAS,GRAS2235,O1c2cc(ccc2OC1)\C=C\C(=O)N(c1ccccc1)c1ccccc1,3,0,5,4.7933998,38.77,343.38199
GRAS,GRAS2236,O(C(=O)Cc1ccccc1)C\C(=C\CCC1(C2CC(CC2)C1=C)C)\C,1,0,8,5.4911699,26.299999,338.491
GRAS,GRAS2237,O(C(=O)c1ccccc1)C(COC(=O)c1ccccc1)COC(=O)c1ccccc1,3,0,11,3.9260001,78.900002,404.418
GRAS,GRAS2238,O(C)c1ccc(cc1O)CCCNC(CC(O)=O)C(=O)NC(Cc1ccccc1)C(OC)=O,7,5,15,1.6667399,134.19,458.51099
GRAS,GRAS2239,O1CC(O)C(O)C1C(O)COC(=O)CCCCCCCCCCCCCCCCC,5,3,20,4.2726002,96.220001,430.62598
GRAS,GRAS2240,O(C(=O)CCCC(OC1CC(CCC1C(C)C)C)=O)C1CC(CCC1C(C)C)C,2,0,10,6.1647,52.599998,408.62299
GRAS,GRAS2241,O(C(=O)CCCCCCCCCCCCCCC)C1CC(CC=C1C)C(C)=C,1,0,17,8.3119001,26.299999,390.65198
GRAS,GRAS2242,O1C(CO)C(O)C(O)C(OC2OC(C)C(O)C(O)C2O)C1Oc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O)c1,14,9,9,-1.35063,236.06,582.55499
GRAS,GRAS2243,O1C(COC(=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)c1,15,11,10,-0.27689999,310.66,636.47101
GRAS,GRAS2244,O1C(OC2OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1COC(=O)C,11,0,21,-0.82920003,238.09,678.59296
GRAS,GRAS2245,O1C(OC2OC(COC(=O)CCCCCCCCCCCCCCC)C(O)C(O)C2O)(CO)C(O)C(O)C1CO,11,7,21,0.63660002,195.60001,580.71198
GRAS,GRAS2246,O1C(CO)C(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC12CC3(C(CC1)C1(C(CC3)C(CCC1)(C(OC1OC(CO)C(O)C(O)C1O)=O)C)C)CC2=C,17,11,10,-2.9381001,294.98001,804.88
GRAS,GRAS2247,O1C(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(C)C(O)C(O)C2O)C1OC12CC3(C(CC1)C1(C(CC3)C(CCC1)(C(OC1OC(CO)C(O)C(O)C1O)=O)C)C)CC2=C,21,13,12,-4.0862999,353.89999,951.02197
GRAS,GRAS2248,O1C(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1OC12CC3(C(CC1)C1(C(CC3)C(CCC1)(C(OC1OC(CO)C(O)C(O)C1O)=O)C)C)CC2=C,22,14,13,-5.1139002,374.13,967.021
GRAS,GRAS2249,O1C(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1C2CC3(C(C1)C1(C(CC3)C(CCC1)(C(OC1OC(CO)C(O)C(O)C1O)=O)C)C)CC2=C,22,14,13,-5.2579999,374.13,967.021
MEGx,MEGx1,OCC[N+](C)(C)C,1,1,2,-0.31510001,20.23,104.173
MEGx,MEGx2,OC(=O)CCCC(O)=O,4,4,4,0.32589999,74.599998,132.11499
MEGx,MEGx3,O=C1NCCC=C1,1,1,0,0.0625,29.1,97.116997
MEGx,MEGx4,OC(=O)c1[nH]ccc1,2,3,1,0.71289998,53.09,111.1
MEGx,MEGx5,OC(=O)c1cccnc1,3,2,1,0.7798,50.189999,123.111
MEGx,MEGx6,Oc1ccc(nc1)CO,3,2,1,0.54589999,53.349998,125.127
MEGx,MEGx7,OC1C(O)C(O)C(O)C(O)C1O,6,6,0,-3.8346,121.38,180.15599
MEGx,MEGx8,OC(CC(O)=O)(CC(O)=O)C(O)=O,7,7,5,-1.2485,132.13,192.123
MEGx,MEGx9,S(=O)(CC=C)C[C@H](N)C(O)=O,4,3,5,-0.667,99.599998,177.224
MEGx,MEGx10,OC(CC(O)=O)(CC(O)=O)C,5,5,4,-0.3132,94.830002,162.14099
MEGx,MEGx11,o1c(ccc1CO)C(O)=O,3,3,2,0.73650002,70.669998,142.11
MEGx,MEGx12,O[C@@H]1CCN(C=O)[C@H]1C(O)=O,4,3,2,-1.3374,77.839996,159.14099
MEGx,MEGx13,OC(=O)C[C@@H](O)\C=C\C,3,3,3,0.39809999,57.529999,130.14299
MEGx,MEGx14,O1C=CC(=O)C(O)=C1C,2,1,0,0.88889998,46.529999,126.111
MEGx,MEGx15,O1C=C(O)C(=O)C=C1CO,3,2,1,-0.13869999,66.760002,142.11
MEGx,MEGx16,O1[C@H](CO)C(OC)=CC1=O,3,1,2,-0.56559998,55.759998,144.12599
MEGx,MEGx17,O1C[C@@H](O)C(OC)=CC1=O,3,1,1,-0.56559998,55.759998,144.12599
MEGx,MEGx18,S(=O)(CCCCCC#N)C,2,0,6,1.448884,60.07,159.25301
MEGx,MEGx19,O=C1N2[C@H](CCC2)C(=O)NC1,2,1,0,-0.89279997,49.41,154.16899
MEGx,MEGx20,Oc1c(cccc1O)C(O)=O,4,4,1,0.796,77.760002,154.121
MEGx,MEGx21,O(C(=O)C(O)(CC(O)=O)CC(O)=O)C,6,5,6,-1.1601,121.13,206.14999
MEGx,MEGx22,OC(=O)[C@@H]1N(CCC1)C(=O)C,3,2,2,0.081900001,57.610001,157.16899
MEGx,MEGx23,O(CC(O)=O)C(=O)\C=C(\C)/C,3,2,4,0.58039999,63.599998,158.153
MEGx,MEGx24,OC1[C@H](O)CC(O)(C[C@H]1O)C(O)=O,6,6,1,-2.3213999,118.22,192.16699
MEGx,MEGx25,O(C(=O)C[C@](O)(CC(O)=O)C(O)=O)C,6,5,6,-1.1601,121.13,206.14999
MEGx,MEGx26,Oc1cc(O)cc(C)c1C,2,2,0,1.71464,40.459999,138.166
MEGx,MEGx27,O1C[C@H](C)[C@@H](CC1)CCO,2,1,2,1.0414,29.459999,144.21399
MEGx,MEGx28,O=C1N(C)C(=O)N(c2ncn(c12)C)C,3,0,0,0.42109999,58.439999,194.194
MEGx,MEGx29,O=C1N2[C@H](CCC2)C(=O)N[C@@H]1C,2,1,0,-0.5043,49.41,168.196
MEGx,MEGx30,Oc1ccc(cc1)CC(O)=O,3,3,2,1.0192699,57.529999,152.149
MEGx,MEGx31,Oc1ccccc1NC(=O)C,2,2,2,1.3506,49.330002,151.16499
MEGx,MEGx32,Oc1ccc(cc1)C(OC)=O,2,1,2,1.1788,46.529999,152.149
MEGx,MEGx33,OC(=O)CCCCCCC(O)=O,4,4,7,1.4962,74.599998,174.196
MEGx,MEGx34,Oc1ccc(cc1)CCO,2,2,2,0.92697001,40.459999,138.166
MEGx,MEGx35,O(C)C=1C=CN(C)C(=O)C=1C#N,2,0,2,0.396184,53.330002,164.164
MEGx,MEGx36,Oc1cc(ccc1O)CC(=O)N,3,3,2,0.12557,83.550003,167.164
MEGx,MEGx37,Oc1cc(O)cc(O)c1C(OC)=O,4,3,2,0.58999997,86.989998,184.14699
MEGx,MEGx38,Oc1cc(ccc1O)C(OC)=O,3,2,2,0.88440001,66.760002,168.14799
MEGx,MEGx39,O(C(=O)C[C@](O)(CC(O)=O)C(OC)=O)C,5,3,7,-1.0717,110.13,220.177
MEGx,MEGx40,O=C1C=C(\C=C\C)[C@H](O)[C@H]1O,3,2,1,-0.2066,57.529999,154.16499
MEGx,MEGx41,O1\C(=C(/CO)\C)\C(OC)=CC1=O,3,1,2,0.3398,55.759998,170.164
MEGx,MEGx42,O1C(=O)C(C)=C(O)C(C)=C1C,2,1,0,1.6691,46.529999,154.16499
MEGx,MEGx43,OC(=O)CC(\C=C\C)CC(O)=O,4,4,5,1.1281,74.599998,172.17999
MEGx,MEGx44,OC(=O)CCC(=O)[C@H](NC(=O)C)C,4,3,6,-0.055100001,83.470001,187.19499
MEGx,MEGx45,O=C1C=C(CCC)[C@@H](O)[C@H]1O,3,2,2,0.0174,57.529999,156.181
MEGx,MEGx46,O1C=CC(=O)C(CCC(O)=O)=C1O,4,4,3,0.73379999,83.830002,184.14699
MEGx,MEGx47,o1cc(cc1C)[C@@H](O)[C@H](O)CO,3,3,3,0.070119999,73.830002,172.17999
MEGx,MEGx48,O1[C@@](O)(C(C)=C)C(OC)=CC1=O,3,1,2,0.3382,55.759998,170.164
MEGx,MEGx49,O1[C@](O)(C(C)C)C(OC)=CC1=O,3,1,2,0.4181,55.759998,172.17999
MEGx,MEGx50,O[C@@H]1[C@H](O)CC(=C[C@H]1O)C(OC)=O,4,3,2,-1.4278001,86.989998,188.179
MEGx,MEGx51,Oc1ccc(cc1)[C@@H](O)[C@H](O)C,3,3,2,0.90189999,60.689999,168.192
MEGx,MEGx52,O=C(NCCCCCNC(=O)C)C,2,2,8,0.4289,58.200001,186.25499
MEGx,MEGx53,O1[C@@H](CNC1=O)c1ccccc1,1,1,1,1.563,38.330002,163.17599
MEGx,MEGx54,O=C1NC=C(N1C)C\C=C(\C)/C,1,1,2,1.8391,32.34,166.224
MEGx,MEGx55,Oc1ccc(cc1)\C=C\C(=O)N,2,2,2,0.89069998,63.32,163.17599
MEGx,MEGx56,Oc1ccccc1\C=C\C(O)=O,3,3,2,1.49,57.529999,164.15999
MEGx,MEGx57,Oc1cc(ccc1O)CC=C,2,2,2,1.82627,40.459999,150.177
MEGx,MEGx58,Oc1ccc(cc1)CC(=O)NC=O,3,2,4,0.20727,66.400002,179.175
MEGx,MEGx59,O=C1N[C@H](C)C(=O)N[C@@H]1CC(C)C,2,2,2,0.035599999,58.200001,184.239
MEGx,MEGx60,Oc1ccc(cc1)CCCO,2,2,3,1.31707,40.459999,152.19299
MEGx,MEGx61,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC[C@H](O)C,7,5,4,-2.8162999,119.61,238.23599
MEGx,MEGx62,O=C(N)[C@@H]([C@@H](O)\C(=C\CC)\C)C,2,2,4,0.82499999,63.32,171.23999
MEGx,MEGx63,O=C1N[C@H]([C@@H](CC)C)C(=O)N[C@@H]1C,2,2,2,0.035599999,58.200001,184.239
MEGx,MEGx64,O=C1N(\C(=C/C)\C(O)=O)C(=O)C=C1C,4,2,2,0.2899,74.68,195.174
MEGx,MEGx65,OC(=O)C[C@H](N)C\C=C/CCC,3,3,6,1.5348001,63.32,171.23999
MEGx,MEGx66,O=C1C[C@H](NC(C)=C1C(=O)C)C,2,1,1,0.8003,46.169998,167.20799
MEGx,MEGx67,O=C1N2[C@H](CCC2)C(=O)N[C@@H]1[C@H](O)C,3,2,1,-1.1434,69.639999,198.222
MEGx,MEGx68,Oc1ccc(cc1)C(=O)CCO,3,2,3,0.95730001,57.529999,166.17599
MEGx,MEGx69,O(C(=O)[C@H](NC(=O)[C@H](O)C)C(C)C)C,3,2,6,-0.31900001,75.629997,203.23799
MEGx,MEGx70,O1C[C@](CC1=O)([C@](O)(CC)C)C(O)=O,4,3,3,0.1653,83.830002,202.20599
MEGx,MEGx71,O1c2cc(O)ccc2C=CC1=O,2,1,0,1.3243999,46.529999,162.144
MEGx,MEGx72,O1[C@@H](O)c2c(C1=O)c(OC)ccc2,3,1,1,0.95200002,55.759998,180.159
MEGx,MEGx73,O1c2cc(O)c(O)cc2C=CC1=O,3,2,0,1.03,66.760002,178.14299
MEGx,MEGx74,Oc1cc(ccc1O)CCC(O)=O,4,4,3,1.11497,77.760002,182.175
MEGx,MEGx75,O1c2c(cccc2O)C(O)=C(O)C1=O,4,3,0,1.0958,86.989998,194.142
MEGx,MEGx76,Oc1cc(O)cc2c1[C@H](NC2=O)C,3,3,0,0.99769998,69.559998,179.175
MEGx,MEGx77,OC(=O)\C=C\[C@H](O)CCCCC,3,3,6,1.5684,57.529999,172.224
MEGx,MEGx78,O1[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1N1C=CC(=O)NC1=O,6,4,2,-2.5091,119.33,244.20299
MEGx,MEGx79,O1[C@H](C)[C@@H](O)C=C(C[C@@H](O)C)C1=O,3,2,2,-0.0101,66.760002,186.207
MEGx,MEGx80,O1[C@H](C=C(C[C@H](O)C)C1=O)[C@H](O)C,3,2,3,-0.0101,66.760002,186.207
MEGx,MEGx81,n1cn(c-2ncnc-2c1N)C\C=C(\C)/C,3,1,2,1.5927,69.620003,203.24899
MEGx,MEGx82,O=C(NCCc1ccccc1)C,1,1,4,1.36517,29.1,163.22
MEGx,MEGx83,Oc1cc(ccc1C(C)C)C,1,1,1,2.8240199,20.23,150.22099
MEGx,MEGx84,O(C)C=1c2c(cccc2)C(=O)NC=1,2,1,1,1.3748,38.330002,175.187
MEGx,MEGx85,Oc1c(C=O)c(cc(O)c1C)CC,3,2,2,1.78109,57.529999,180.203
MEGx,MEGx86,O=C1N(C)[C@@H](CC1)c1cccnc1,2,0,1,1.4704,33.200001,176.21899
MEGx,MEGx87,O1\C(\C=CC1=O)=C/C#CCCC,1,0,3,1.786808,26.299999,162.188
MEGx,MEGx88,O=C1NC(Nc2c1cccc2)(C)C,1,2,0,1.5779999,41.130001,176.21899
MEGx,MEGx89,O=C1N2[C@H](CCC2)C(=O)N[C@@H]1C(C)C,2,1,1,0.1318,49.41,196.25
MEGx,MEGx90,OC(=O)CCCCCCCCC(O)=O,4,4,9,2.2764001,74.599998,202.25
MEGx,MEGx91,Oc1c(C(O)=O)c(C)c(C)c(O)c1C,4,4,1,1.72126,77.760002,196.202
MEGx,MEGx92,O(C)c1ccc(cc1)[C@@H](O)[C@H](O)C,3,2,3,1.2049,49.689999,182.21899
MEGx,MEGx93,O(C(=O)CCCCCCCC(O)=O)C,3,2,9,1.9747,63.599998,202.25
MEGx,MEGx94,Oc1c(C(=O)C)c(O)cc(O)c1C(=O)C,5,3,2,1.2086,94.830002,210.185
MEGx,MEGx95,O1[C@@]2(CC[C@@]1(C)[C@H](O)[C@H]2O)C(C)C,3,2,1,0.6857,49.689999,186.25099
MEGx,MEGx96,O=C1[C@@H]2C[C@]2([C@](O)(CO)C)[C@@H](C1)C,3,2,2,0.34490001,57.529999,184.235
MEGx,MEGx97,OC1(C=CC(=O)C=C1)\C=C\C(OC)=O,3,1,3,0.1418,63.599998,194.18599
MEGx,MEGx98,O=C1Nc2c(cccc2)C(=O)N[C@@H]1C,2,2,0,0.75700003,58.200001,190.202
MEGx,MEGx99,O(C)c1ccc(cc1)\C=C\C(O)=O,3,2,3,1.793,46.529999,178.187
MEGx,MEGx100,Oc1ccc(cc1)CCNC(=O)C,2,2,4,1.07077,49.330002,179.21899
MEGx,MEGx101,OC\C=C(\[C@H](O)C\C=C(\C)/C)/C,2,2,4,1.6422,40.459999,170.252
MEGx,MEGx102,Oc1ccc(cc1)CC(C(O)=O)C(O)=O,5,5,4,0.72007,94.830002,210.185
MEGx,MEGx103,O(C(C(O)=O)=C)c1cc(ccc1)C(O)=O,4,4,4,1.3619,83.830002,208.16899
MEGx,MEGx104,OC[C@@H](O)[C@@](O)(CC\C=C(\C)/C)C,3,3,5,0.83700001,60.689999,188.267
MEGx,MEGx105,O1c2cc(OC)ccc2C=CC1=O,2,0,1,1.6274,35.529999,176.17099
MEGx,MEGx106,Oc1ccc(cc1)CC[C@H](O)C,2,2,3,1.70557,40.459999,166.22
MEGx,MEGx107,O(C(=O)\C(=C/C)\C)C/C(=C/C)/C(O)=O,3,2,5,1.5267,63.599998,198.218
MEGx,MEGx108,Oc1cc(O)c(C)c(C)c1C(OC)=O,3,2,2,1.50124,66.760002,196.202
MEGx,MEGx109,Oc1cccc([C@H](O)CC)c1CN,3,3,3,1.6562001,66.480003,181.235
MEGx,MEGx110,O(C)c1cc(O)c(cc1)\C=C\C(O)=O,4,3,3,1.4986,66.760002,194.18599
MEGx,MEGx111,O=C1NC(=Nc2c1cccc2)[C@@H](O)C,3,2,1,0.84079999,61.689999,190.202
MEGx,MEGx112,Oc1ccc(cc1CCO)C(=O)C,3,2,3,1.12957,57.529999,180.203
MEGx,MEGx113,O(C)c1ccc(cc1O)\C=C\C(O)=O,4,3,3,1.4986,66.760002,194.18599
MEGx,MEGx114,OC(=O)[C@H](NC(=O)CC(C)C)C(C)C,3,3,6,1.2579,66.400002,201.26599
MEGx,MEGx115,O(C)c1ccc(cc1)CCC(O)=O,3,2,4,1.71237,46.529999,180.203
MEGx,MEGx116,OC(=O)[C@H](NC(=O)[C@H](O)C(C)C)C(C)C,4,4,6,0.2287,86.629997,217.265
MEGx,MEGx117,O1C(=O)C(=CC=C1/C(=C/C(O)=O)/C)C,3,2,2,1.4043,63.599998,194.18599
MEGx,MEGx118,Oc1cc(ccc1O)\C=C\COC,3,2,3,1.7574,49.689999,180.203
MEGx,MEGx119,O(C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)NC(=O)NCCC(O)=O)C,8,8,11,-3.1921999,168.58,296.276
MEGx,MEGx120,OC(=O)[C@H](NC(=O)c1ccccc1N)C,3,4,4,0.47170001,92.419998,208.217
MEGx,MEGx121,OC(=O)CCCCCCC[C@@H](O)C(O)=O,5,5,9,1.2472,94.830002,218.24899
MEGx,MEGx122,Oc1ccc(cc1)CC[C@@H](O)C(O)=O,4,4,4,0.77026999,77.760002,196.202
MEGx,MEGx123,O1[C@@H](C[C@@H](O)CC1=O)CCCCC,2,1,4,1.6332,46.529999,186.25099
MEGx,MEGx124,O1c2c(cc(OC)c(O)c2O)C=CC1=O,4,2,1,1.0386,75.989998,208.16899
MEGx,MEGx125,O1[C@H](C)[C@H](O)[C@@H](O)[C@@H]1n1c2ncnc(N)c2nc1,6,3,1,-0.85689998,119.31,251.246
MEGx,MEGx126,O1C(=CC=CC1=O)\C=C\[C@@H](O)[C@H](O)C,3,2,3,0.28119999,66.760002,196.202
MEGx,MEGx127,O1c2cc(O)c(OC)cc2C=CC1=O,3,1,1,1.3329999,55.759998,192.17
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MEGx,MEGx385,Oc1c(C)c(O)c(cc1C(=O)\C=C\C=C\C)C,3,2,3,3.02964,57.529999,232.27899
MEGx,MEGx386,O=C1N2[C@H](CCC2)C(=O)N2CCC[C@@]12C[C@H](OC(=O)N)C,3,1,4,0.2261,92.940002,295.33899
MEGx,MEGx387,O1c2c(C(=O)c3c1cc(O)cc3)c(OC)cc(O)c2,4,2,1,2.4431,75.989998,258.229
MEGx,MEGx388,OC(=O)CCCCCCCCCCC(C)C,2,2,11,4.6279998,37.299999,228.37599
MEGx,MEGx389,o1c2cc(O)ccc2cc1-c1cc(O)cc(O)c1,3,3,1,3.2165999,73.830002,242.23
MEGx,MEGx390,O1c2c(ccc(O)c2OC)C(=O)c2c1cccc2,3,1,1,2.7375,55.759998,242.23
MEGx,MEGx391,O1c2c(ccc(O)c2OC)C(=O)c2c1cccc2O,4,2,1,2.4431,75.989998,258.229
MEGx,MEGx392,O1c2c(c(cc(O)c2)C)C(=O)c2c1cc(O)cc2O,4,3,0,2.4485199,86.989998,258.229
MEGx,MEGx393,O1c2c(c(C)c(O)c(O)c2)C(=O)c2c1cc(O)cc2O,5,4,0,2.15412,107.22,274.228
MEGx,MEGx394,OC(=O)CCc1nccc2c1[nH]c1c2cccc1,3,3,3,2.7332699,65.980003,240.26199
MEGx,MEGx395,OC(=O)CCC(=O)N[C@@H](C(=O)CCCCCCC)C,4,3,12,2.2855,83.470001,271.35699
MEGx,MEGx396,O1c2c(-c3c(C1=O)c(O)cc(O)c3)c(cc(O)c2)C,4,3,0,2.31142,86.989998,258.229
MEGx,MEGx397,OC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C)CC(C)C)C)CO,6,6,12,-1.3964,144.83,331.36899
MEGx,MEGx398,O1c2c(C(=O)c3cc(O)ccc13)c(O)cc(c2)C(O)=O,5,4,1,2.1327,104.06,272.21201
MEGx,MEGx399,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCc1ccccc1,6,4,5,-0.95442998,99.379997,284.30798
MEGx,MEGx400,O1c2cc(OC)c(cc2C=CC1(C)C)C(=O)C,3,0,2,3.082,35.529999,232.27899
MEGx,MEGx401,Oc1ccc(cc1)C[C@H]1NC(=O)[C@@H]2N(CCC2)C1=O,3,2,2,0.42407,69.639999,260.293
MEGx,MEGx402,O1c2c(C(=O)C=C1C)c(OC)c1c(occ1)c2OC,3,0,2,2.9289,57.900002,260.245
MEGx,MEGx403,O1c2c(C=CC1(C)C)cc1C=CC(Oc1c2)=O,2,0,0,2.803,35.529999,228.24699
MEGx,MEGx404,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H](C#N)c1ccccc1,7,4,5,-0.836716,123.17,295.29099
MEGx,MEGx405,OC(=O)[C@H](NC(=O)[C@H](N)C(C)C)Cc1ccccc1,4,4,7,0.78176999,92.419998,264.32498
MEGx,MEGx406,O[C@@H]1[C@@H](CO)[C@H](CC[C@H]1O)\C=C\C=C\CCC,3,3,5,1.6392,60.689999,240.34299
MEGx,MEGx407,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H](CCCCC)C=C,6,4,8,-0.062199999,99.379997,290.35599
MEGx,MEGx408,OC(=O)[C@H](NC(=O)[C@@H]1NCCC1)Cc1ccccc1,4,4,6,0.55046999,78.43,262.30899
MEGx,MEGx409,Oc1ccc(cc1C\C=C(\C)/C)C[C@@H](N)C(O)=O,4,4,5,1.85524,83.550003,249.31
MEGx,MEGx410,O=C1C=C2[C@H](CCCC2)[C@@H](CCC(O)=O)[C@H]1C,3,2,3,2.8027999,54.369999,236.31099
MEGx,MEGx411,OC(=O)[C@H](NC(=O)Cc1ccccc1)CCCNC(=O)N,4,5,10,0.24697,121.52,293.323
MEGx,MEGx412,O=C([O-])[C@H]([N+](C)(C)C)Cc1c2c([nH]c1)cccc2,0,1,4,0.53507,55.919998,246.31
MEGx,MEGx413,O=C1N([C@@H](C(O)=O)C)C(=O)C(C)=C1CCCCCC,4,2,7,2.1152,74.68,267.32498
MEGx,MEGx414,OC1=C(C(=O)\C=C\C=C\C)C(=O)[C@@](O)(C)C(O)=C1C,5,5,3,1.6655999,94.830002,264.27701
MEGx,MEGx415,O1c2c(C(OC)=C(C)C1=O)c(cc(OC)c2OC)C,4,0,3,2.30862,53.990002,264.27701
MEGx,MEGx416,O=C1N([C@@H](C(O)=O)CO)C(=O)C(C)=C1CCCCCC,5,3,8,1.0876,94.910004,283.32401
MEGx,MEGx417,O1c2cc(O)c(cc2C=CC1=O)C\C=C(\C)/C,2,1,2,2.83307,46.529999,230.263
MEGx,MEGx418,O1C(=O)C(C)=C(OC)C=C1/C(=C/[C@@H](CC(O)=O)C)/C,4,2,5,2.4045999,72.830002,266.293
MEGx,MEGx419,O=C1[C@@H](CO)[C@H](C[C@@H](O)[C@H]1O)\C=C\C=C\CCC,4,3,5,0.81819999,77.760002,254.32599
MEGx,MEGx420,O1[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]([C@@H](CC)C)C[C@@H](O)CC(O)=O,8,6,9,-0.91759998,136.67999,322.354
MEGx,MEGx421,O1c2c(C=CC1=O)ccc(O)c2C\C=C(\C)/C,2,1,2,2.83307,46.529999,230.263
MEGx,MEGx422,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCc1ccc(O)cc1,7,5,5,-1.24883,119.61,300.30701
MEGx,MEGx423,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H](C(=O)N)c1ccccc1,7,5,5,-1.875,142.47,313.306
MEGx,MEGx424,Clc1cc(cc(Cl)c1O)C[C@H]1N(C)C(=O)/C(/NC1=O)=C/C,3,2,2,2.1020701,69.639999,329.18298
MEGx,MEGx425,O1[C@H](CC(OC)=CC1=O)\C=C\c1ccccc1,2,0,3,2.5455999,35.529999,230.263
MEGx,MEGx426,OCC=1CC[C@H](C(C)C)[C@H](C=1)\C=C(\C(O)=O)/CO,4,4,5,1.5906,77.760002,254.32599
MEGx,MEGx427,O(C(=O)CCC[C@H](\C=C\C=C\CCC)C(O)=O)C,3,2,10,2.9430001,63.599998,254.32599
MEGx,MEGx428,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H](C#N)c1ccc(O)cc1,8,5,5,-1.131116,143.39999,311.28998
MEGx,MEGx429,O[C@H]1[C@@H]2N(CC=C2COC(=O)[C@](O)(C(C)C)C)CC1,4,2,5,0.3118,70,269.341
MEGx,MEGx430,O1[C@@](O)(C)[C@H](C)[C@@H](CC(=O)[C@](CC)(C(OC)=O)C)C1=O,4,1,6,1.0525,89.900002,286.32401
MEGx,MEGx431,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc1ccc(cc1)CCO,7,5,5,-1.59993,119.61,300.30701
MEGx,MEGx432,O1[C@@H](CC(OC)=CC1=O)CCc1ccccc1,2,0,4,2.4649701,35.529999,232.27899
MEGx,MEGx433,O1[C@@H](C(O)=O)[C@@](O)(C(O)=O)[C@@H](CCCCCCCC)C1=O,6,5,9,1.1789,121.13,302.323
MEGx,MEGx434,O1c2c(C(=O)C=C1CCC(O)=O)c(OC)cc(OC)c2,5,2,5,2.0276,82.059998,278.25998
MEGx,MEGx435,O=C1c2c([nH]cc2C[C@@H](NC(=O)C)C(O)=O)C=CC=C1,4,4,5,0.91216999,99.260002,274.276
MEGx,MEGx436,O1c2c(C(=O)C(O)=C1N[C@@H](C(O)=O)C)c(OC)c(O)c(c2)C,6,5,4,1.07412,125.32,309.27399
MEGx,MEGx437,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](OC(=O)Cc2ccccc2)[C@@H]1O,6,4,5,-1.42783,116.45,298.29099
MEGx,MEGx438,O[C@@H]1C[C@H]2[C@@](C=C1C(O)=O)(CCCC2(C)C)C,3,3,1,2.5946,57.529999,238.327
MEGx,MEGx439,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc1ccc(cc1)C(=O)C,7,4,4,-0.9321,116.45,298.29099
MEGx,MEGx440,O1[C@@H](\C=C\c2ccccc2)[C@H](O)C(OC)=CC1=O,3,1,3,1.5164,55.759998,246.26199
MEGx,MEGx441,O1[C@H](CO)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OCCc1cc(O)c(O)cc1,8,6,5,-1.5432301,139.84,316.306
MEGx,MEGx442,O1c2c(C=CC1=O)cc1C[C@H](Oc1c2)C(O)(C)C,3,1,1,1.69317,55.759998,246.26199
MEGx,MEGx443,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1Oc2c(N(O)C1=O)cccc2,9,5,3,-2.0562,149.14999,343.28799
MEGx,MEGx444,O1c2c3C[C@@H](Oc3ccc2C=CC1=O)C(O)(C)C,3,1,1,1.69317,55.759998,246.26199
MEGx,MEGx445,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc1cc(OC)c(OC)cc1,8,4,5,-1.1174999,117.84,316.306
MEGx,MEGx446,O1[C@@H]([C@H](O)[C@@H](O)[C@H]1[C@H](O)CC(OC)=O)c1ccccc1,5,3,5,-0.1322,96.220001,282.29199
MEGx,MEGx447,O(C)c1cc(ccc1O)\C=C\C(O[C@H](CC(O)=O)C(O)=O)=O,7,5,8,0.88510001,130.36,310.258
MEGx,MEGx448,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc1ccc(cc1O)CCO,8,6,5,-1.89433,139.84,316.306
MEGx,MEGx449,O1c2c(c3OC(=O)C=Cc3cc2)[C@@H](O)[C@@H](O)C1(C)C,4,2,0,1.2796,75.989998,262.26099
MEGx,MEGx450,O1[C@@H](Cc2c(C1=O)c(O)ccc2)CCC[C@H](O)C,3,2,4,2.02477,66.760002,250.29399
MEGx,MEGx451,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc1ccc(cc1OC)CO,8,5,5,-1.3674001,128.84,316.306
MEGx,MEGx452,O1[C@@H](Cc2c(C1=O)c(O)ccc2)CCCC(=O)C,3,1,4,2.23297,63.599998,248.278
MEGx,MEGx453,O1[C@@H](CCc2ccccc2)[C@@H](O)C(OC)=CC1=O,3,1,4,1.43577,55.759998,248.278
MEGx,MEGx454,O1[C@@H](CCc2ccccc2)[C@H](O)C(OC)=CC1=O,3,1,4,1.43577,55.759998,248.278
MEGx,MEGx455,ClC(Cl)[C@H](O)CC=1OC(=O)c2c(C=1)cc(OC)cc2OC,4,1,5,2.7697999,64.989998,333.16699
MEGx,MEGx456,Oc1cc(ccc1O)\C=C\C(OC[C@@H](O)[C@](O)(C(O)=O)C)=O,7,6,7,-0.14929999,144.52,312.27399
MEGx,MEGx457,Oc1cc(ccc1O)\C=C\C(O[C@@]([C@@H](O)CO)(C(O)=O)C)=O,7,6,7,-0.14929999,144.52,312.27399
MEGx,MEGx458,O1C(=O)C(C)=C(O)C=C1C[C@@H](O)[C@H]([C@H](O)C(C)C)C,4,3,5,1.6631,86.989998,270.32498
MEGx,MEGx459,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc1cc(O)ccc1CC#N,8,5,5,-1.3630461,143.39999,311.28998
MEGx,MEGx460,O1[C@H](C)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OC(=O)c1ccccc1NC,5,4,4,-0.28740001,108.25,297.30701
MEGx,MEGx461,O1CC2=C(Oc3c(c(C(O)=O)c(O)c(O)c3)C2=O)C[C@]1(O)C,7,5,1,0.75400001,133.52,308.242
MEGx,MEGx462,O1C(=Cc2c(C1=O)c(OC)cc(OC)c2)C[C@@H](O)C(O)=O,6,3,5,1.0506999,102.29,294.259
MEGx,MEGx463,N12[C@@H]([C@@H]3C[C@H]([C@H]4N(CCCC4)C3)C1)CCCC2,2,0,0,2.3450999,6.48,234.38699
MEGx,MEGx464,OC[C@@H]1[C@H]2[C@@H]3[C@@H](CC2)[C@]1(CCCC3(C)C)C,1,1,1,3.4672999,20.23,222.37199
MEGx,MEGx465,O(C)c1c2c3c(cccc3O)ccc2cc(O)c1O,4,3,1,3.1184001,69.919998,256.25699
MEGx,MEGx466,O(c1c(cc(OC)cc1O)C)c1cc(cc(O)c1)C,3,2,3,3.5155399,58.919998,260.289
MEGx,MEGx467,O[C@]1([C@H]2[C@@H]([C@H]3[C@@H](CC1)C3(C)C)[C@](O)(CC2)C)C,2,2,0,2.5806,40.459999,238.37099
MEGx,MEGx468,s1c(ccc1C#CCOC(=O)C)-c1ccccc1,1,0,5,3.3297081,26.299999,256.32498
MEGx,MEGx469,O(c1c(cc(OC)cc1O)C)c1cc(cc(O)c1O)C,4,3,3,3.2211399,79.150002,276.28799
MEGx,MEGx470,O([C@@H](C#N)c1ccccc1)C(=O)c1ccccc1,2,0,5,3.203784,50.09,237.258
MEGx,MEGx471,O[C@@H]1[C@@H]2[C@H]3[C@](CCC[C@@]2(CO)C)(C)[C@@]1(C[C@H]3O)C,3,3,1,1.553,60.689999,254.37
MEGx,MEGx472,O[C@@H]1CC[C@H]([C@@H]2[C@]1(CC[C@@H](C(O)(C)C)[C@@H]2O)C)C,3,3,1,1.9414999,60.689999,256.38599
MEGx,MEGx473,O(C)c1cc(cc(O)c1)CCc1cc(O)ccc1,3,2,4,2.8915401,49.689999,244.28999
MEGx,MEGx474,O[C@H]1[C@H]2[C@@H](CC[C@H]1C)[C@](O)(CC[C@H]2C(O)(C)C)C,3,3,1,1.9414999,60.689999,256.38599
MEGx,MEGx475,O(C)c1cc(cc(O)c1)\C=C\c1cc(O)ccc1,3,2,3,3.2767999,49.689999,242.27399
MEGx,MEGx476,O[C@]1([C@@H]2C[C@@H](CC[C@]2(CCC1)C)C(O)(C)C)C,2,2,1,3.1148,40.459999,240.38699
MEGx,MEGx477,Oc1cc(cc(O)c1CCCC)CCCCC,2,2,7,4.1730399,40.459999,236.355
MEGx,MEGx478,O(C)c1cc2n3c4c(nccc4c2cc1)C=CC3=O,3,0,1,2.8650999,44.119999,250.25699
MEGx,MEGx479,O1c2c(ccc(OC)c2OC)C(=O)c2c1cccc2,3,0,2,3.0404999,44.759998,256.25699
MEGx,MEGx480,Oc1ccccc1C(=O)\C=C\c1ccccc1,2,1,3,3.2883,37.299999,224.25899
MEGx,MEGx481,O=C1C[C@](CC[C@H]1C)([C@@H](CC(O)=O)C)C(=O)C(C)C,4,2,5,2.6977999,71.440002,268.353
MEGx,MEGx482,Oc1cc(cc(O)c1)CC\C=C/C=C\CCC,2,2,6,3.9428699,40.459999,232.323
MEGx,MEGx483,O1[C@@H]2[C@H](O)[C@H](CC[C@]3(O[C@@H]3CC[C@@]12C)C)C(C)C,3,1,1,2.5085001,45.290001,254.37
MEGx,MEGx484,O(c1cc(ccc1OC)C(O)=O)c1cc(ccc1O)C=O,5,3,5,2.7038,93.059998,288.255
MEGx,MEGx485,O=C1C[C@H]2[C@]3(C[C@@]([C@@H]2CC[C@H]3C(O)=O)(CO)C)[C@H]1C,4,3,2,1.711,74.599998,266.33701
MEGx,MEGx486,O(C)c1c(CO)c(cc(OC\C=C(\C)/C)c1C)CO,4,2,6,2.86602,58.919998,266.33701
MEGx,MEGx487,O(C)c1c(O)cc(cc1O)\C=C\c1cc(O)cc(O)c1,5,4,3,2.688,90.150002,274.272
MEGx,MEGx488,O(C)c1cc(ccc1O)\C=C\c1cc(O)cc(O)c1,4,3,3,2.9823999,69.919998,258.27298
MEGx,MEGx489,O=C1N(CCCC(=O)N)C(=O)C(C)=C1CCCCCC,3,1,9,1.9076,80.470001,280.36798
MEGx,MEGx490,Oc1c2c(cc(c1)C)C(=O)c1c(C2=O)c(O)ccc1,4,2,0,2.1816199,74.599998,254.241
MEGx,MEGx491,O=C1C[C@@H]2[C@H]3CC[C@H]([C@@]2(CC3(C)C)[C@H]1C)C(O)=O,3,2,1,2.7386,54.369999,250.338
MEGx,MEGx492,O(c1cc(C)c(C(O)=O)c(O)c1)c1cc(cc(O)c1)C,4,4,3,3.2051401,86.989998,274.272
MEGx,MEGx493,O=C1N[C@H](CN2[C@H]1CCCC2)Cc1ccccc1,2,1,2,1.58197,32.34,244.338
MEGx,MEGx494,Oc1c2c(cc(O)c1C)C(=O)c1c(cccc1)C2=O,4,2,0,2.1816199,74.599998,254.241
MEGx,MEGx495,O=C1CC(C)(C)[C@@H](CC\C(=C\CO)\C)C(=C1)C,2,1,4,3.2667,37.299999,236.355
MEGx,MEGx496,O(C)c1cc(-c2cc(O)c(O)cc2C)c(C(O)=O)c(O)c1,6,5,3,2.48562,107.22,290.271
MEGx,MEGx497,Oc1c2c(cc(c1)C)C(=O)c1c(C2=O)c(O)cc(O)c1,5,3,0,1.88722,94.830002,270.23999
MEGx,MEGx498,Oc1cc(O)ccc1C(=O)\C=C\c1ccc(O)cc1,4,3,3,2.6995001,77.760002,256.25699
MEGx,MEGx499,OC(=O)/C/1=C/CC\C(=C/CC(\C=C/C\1)(C)C)\C,2,2,1,4.1001,37.299999,234.33899
MEGx,MEGx500,O(C)c1cc(ccc1O)CCc1cc(O)cc(O)c1,4,3,4,2.5971401,69.919998,260.289
MEGx,MEGx501,O1c2c(cccc2)C(=O)C=C1c1ccccc1,1,0,1,3.3027999,26.299999,222.243
MEGx,MEGx502,O[C@H]1C[C@H](C[C@@H](O)C(CC[C@@H](O)C1=C)=C)C(C)=C,3,3,1,1.9478,60.689999,252.35399
MEGx,MEGx503,O(C)c1cc(O)cc(-c2cc(O)c(O)cc2C)c1C(O)=O,6,5,3,2.48562,107.22,290.271
MEGx,MEGx504,Clc1c(O)c2c(cc1O)C(=O)c1c(C2=O)c(O)cc(c1)CO,6,4,1,1.9909,115.06,320.68399
MEGx,MEGx505,OC[C@H]1[C@]2([C@H](CC=C1C)[C@](CCC2)(CO)C)CO,3,3,3,1.7223001,60.689999,254.37
MEGx,MEGx506,OC(C)(C)[C@H]1\C=C\[C@@H](CC\C=C(/CC1)\C)C,1,1,1,4.0861001,20.23,222.37199
MEGx,MEGx507,Clc1c(O)c2c(cc1O)C(=O)c1c(C2=O)c(O)cc(c1)C(O)=O,7,5,1,1.9304,132.13,334.66699
MEGx,MEGx508,OC[C@](O)(C)[C@@H]1CC[C@@]2([C@H](C1)C(CCC2)=C)C,2,2,2,2.8924,40.459999,238.37099
MEGx,MEGx509,OC[C@H]1[C@@]2([C@@H](CC=C1C)[C@@](CCC2)(CO)C)C,2,2,2,2.7499001,40.459999,238.37099
MEGx,MEGx510,Oc1c2c(cc(c1)CO)C(=O)c1c(C2=O)c(O)cc(O)c1,6,4,1,1.3375,115.06,286.23898
MEGx,MEGx511,O(C)c1cc(O)c-2c(c1)CCc1cc(O)ccc1-2,3,2,1,2.8719399,49.689999,242.27399
MEGx,MEGx512,O1c2c(C(=O)c3c1c(OC)ccc3O)c(O)cc(O)c2OC,6,3,2,2.1573,105.45,304.254
MEGx,MEGx513,O1[C@H]2O[C@]3(OO[C@@]24[C@H](CC[C@H]([C@H]4CC3)C)[C@@H](C)C1=O)C,4,0,0,2.3949001,53.990002,282.336
MEGx,MEGx514,Oc1c2c(ccc1C(O)=O)C(=O)c1c(cccc1)C2=O,5,3,1,1.8658,91.669998,268.224
MEGx,MEGx515,O(C)c1cc(O)cc2c1-c1c(cc(O)cc1)CC2,3,2,1,2.8719399,49.689999,242.27399
MEGx,MEGx516,OCC1=CC[C@H]2[C@@](CCCC2(C)C)(C)[C@H]1CO,2,2,2,2.7499001,40.459999,238.37099
MEGx,MEGx517,O=C1Nc2c(cccc2)[C@@](O)([C@H]1O)c1ccccc1,3,3,1,1.5470001,69.559998,255.27299
MEGx,MEGx518,Oc1c2c(cc(c1)C(O)=O)C(=O)c1c(C2=O)c(O)ccc1,6,4,1,1.5714,111.9,284.22299
MEGx,MEGx519,O1c2c(ccc(O)c2OC)C(=O)c2c1cccc2OC,4,1,2,2.7460999,64.989998,272.25598
MEGx,MEGx520,O1c2c(c(cc(O)c2)C)C(=O)c2c1cc(OC)cc2O,4,2,1,2.7515199,75.989998,272.25598
MEGx,MEGx521,O=C1C[C@@H]2[C@H]3[C@H](O)C[C@H]([C@@]2(CC3(C)C)[C@H]1C)C(O)=O,4,3,1,1.7094001,74.599998,266.33701
MEGx,MEGx522,OC(=O)\C(=C\CC[C@@](O)(C)c1ccc(cc1)C)\C,3,3,5,3.32512,57.529999,248.32199
MEGx,MEGx523,O1c2c(cc(cc2)\C=C\C(OC)=O)C=CC1(C)C,2,0,3,3.0569999,35.529999,244.28999
MEGx,MEGx524,O[C@@]12[C@H](CC[C@@H](C)[C@H]1C(O)=O)C(C[C@@]2(CO)C)(C)C,4,4,2,1.8929,77.760002,270.36899
MEGx,MEGx525,O(C(=O)NC)c1cc2c(N([C@@H]3N(CC[C@@]23C)C)C)cc1,2,1,3,1.7739,44.810001,275.35199
MEGx,MEGx526,OC(=O)C[C@@H](O)[C@@H](CCCCCCCCCC)C(O)=O,5,5,13,3.0536001,94.830002,288.384
MEGx,MEGx527,OC([C@H](O)CC\C(=C\CC[C@@](O)(C=C)C)\C)(C)C,3,3,8,2.5618999,60.689999,256.38599
MEGx,MEGx528,O(C\C=C(\C)/C)c1cc2c(CNC2=O)c(OC)c1C,3,1,4,2.8584199,47.560001,261.32098
MEGx,MEGx529,Oc1c2c(cc(c1)C(O)=O)C(=O)c1c(C2=O)c(O)cc(O)c1,7,5,1,1.277,132.13,300.22198
MEGx,MEGx530,OC(=O)[C@@H]1[C@]23[C@H](CC1)C(=C)C([C@H](CC2)C3)(C)C,2,2,1,3.4797001,37.299999,234.33899
MEGx,MEGx531,O(C)c1c(O)c2c(cc1O)C(=O)c1c(cccc1)C2=O,5,2,1,1.8818001,83.830002,270.23999
MEGx,MEGx532,O[C@@H]1CC[C@H](C2=C[C@@H](CC[C@@]12C)C(O)(C)C)C,2,2,1,2.8908,40.459999,238.37099
MEGx,MEGx533,O(C(=O)C)C[C@H](O)\C=C\C=C\C#CC#C\C=C\C,2,1,8,1.605716,46.529999,244.28999
MEGx,MEGx534,O1c2c(-c3c(C1=O)c(O)cc(OC)c3)c(cc(O)c2)C,4,2,1,2.6144199,75.989998,272.25598
MEGx,MEGx535,O(C)c1c2c(ccc1O)C(=O)c1c(cccc1)C2=O,4,1,1,2.1761999,63.599998,254.241
MEGx,MEGx536,O[C@@H]1C[C@H]2CC[C@]1(C)[C@@]2(CC\C=C(\C)/C)C,1,1,3,3.9200001,20.23,222.37199
MEGx,MEGx537,O1Cc2c(cc(OC\C=C(\C)/C)c(C)c2OC)C1=O,3,0,4,3.2854199,44.759998,262.30499
MEGx,MEGx538,O=C/1[C@@H](C[C@H](C\C\1=C/C[C@H](CC(=O)N)CC(O)=O)C)C,4,3,6,1.9043,97.459999,281.35199
MEGx,MEGx539,O(C\C=C(\C)/C)c1cc2c(c(OC)c1C)C(=O)NC2=O,4,1,4,2.2322199,64.629997,275.30399
MEGx,MEGx540,Oc1ccccc1C(OCCc1ccccc1)=O,2,1,5,2.7916701,46.529999,242.27399
MEGx,MEGx541,O1c2c(C=CC1(C)C)c(OC)c(cc2OC)C(=O)C,4,0,3,3.0906,44.759998,262.30499
MEGx,MEGx542,Oc1cc(O)cc(O)c1C(=O)CCc1ccccc1,4,3,4,2.61887,77.760002,258.27298
MEGx,MEGx543,O1c2cc(OC\C=C(\C)/C)c(OC)cc2C=CC1=O,3,0,4,2.9724,44.759998,260.289
MEGx,MEGx544,O1[C@H](Cc2ccccc2)C(=O)N(C)[C@H](C(C)C)C1=O,2,0,3,1.63747,46.610001,261.32098
MEGx,MEGx545,O[C@]1([C@H]2[C@@](CC=C(C[C@@H]2O)C)(CC1)C)C(C)C,2,2,1,2.8908,40.459999,238.37099
MEGx,MEGx546,OC(=O)CC[C@@H](CCCCCCCCC=C)C(O)=O,4,4,13,3.8587999,74.599998,270.36899
MEGx,MEGx547,O1[C@H](C[C@@H](CC1=O)CC(=O)N)[C@H]1C[C@@H](C[C@@H](C)C1=O)C,3,1,3,1.4349,86.459999,281.35199
MEGx,MEGx548,O[C@]1([C@H]2[C@@H](C=C(CC1)C(C)C)[C@](O)(CC2)C)C,2,2,1,2.8908,40.459999,238.37099
MEGx,MEGx549,OC=1C(=O)C(C\C=C(\C)/C)(C\C=C(\C)/C)C(=O)C=1O,4,4,4,3.1647999,74.599998,264.32098
MEGx,MEGx550,O[C@@]1(CC[C@@H]([C@@](O)(CCC[C@H](C(O)=O)C)C)[C@H]1C)C,4,4,6,2.4254999,77.760002,272.38498
MEGx,MEGx551,Oc1cc(ccc1[C@@](O)(C(=O)\C=C\C(O)(C)C)C)C,4,3,4,2.1158199,77.760002,264.32098
MEGx,MEGx552,O1C=C(C(=O)c2c1cc(O)cc2)c1ccc(O)cc1,3,2,1,2.714,66.760002,254.241
MEGx,MEGx553,O1c2c(C=CC1=O)ccc(OC)c2OC\C=C(\C)/C,3,0,4,2.9724,44.759998,260.289
MEGx,MEGx554,O1c2c(C(=O)c3c1cc(O)cc3C(O)=O)c(O)cc(c2)C,5,4,1,2.4411199,104.06,286.23898
MEGx,MEGx555,O1C=C(C(=O)c2c1cc(O)cc2O)c1ccc(O)cc1,4,3,1,2.4196,86.989998,270.23999
MEGx,MEGx556,O[C@@]1(CO)[C@@]2([C@H]([C@H](O)C=C1CO)C(CCC2)(C)C)C,4,4,2,0.83560002,80.919998,270.36899
MEGx,MEGx557,OC1=C(c2c(NC1=O)cccc2)c1cc(O)ccc1,3,3,1,2.4789901,69.559998,253.25699
MEGx,MEGx558,O[C@@]1(CO)[C@@]2([C@@H]([C@H](O)C=C1CO)C(CCC2)(C)C)C,4,4,2,0.83560002,80.919998,270.36899
MEGx,MEGx559,O1c2c(C=CC1(C)C)c(OC)c1C=CC(Oc1c2)=O,3,0,1,2.8116,44.759998,258.27298
MEGx,MEGx560,O[C@H]1[C@H](O)[C@H]2[C@@](CCCC2(C)C)(C)C(CO)=C1C,3,3,1,1.8631999,60.689999,254.37
MEGx,MEGx561,O(C[C@H]1NC(=O)[C@@H]2N(CCC2)C1=O)c1ccc(cc1)C(=O)N,4,2,4,-0.34630001,101.73,303.31799
MEGx,MEGx562,O1c2c(cccc2)C(=O)C(O)=C1c1ccccc1,2,1,1,3.1884999,46.529999,238.24199
MEGx,MEGx563,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC[C@H]([C@@H](C=C)CO)CCO,8,6,10,-2.0139,139.84,336.38098
MEGx,MEGx564,OC(=O)C\C=C(/CCCCCCCCCC)\C(O)=O,4,4,12,4.0029001,74.599998,270.36899
MEGx,MEGx565,OC(=O)C\C=C(\CCCCCCCCC=C)/C(O)=O,4,4,12,3.7788999,74.599998,268.353
MEGx,MEGx566,O=C1[C@H]2[C@](CCCC2(C)C)(C)[C@@H](CO)C(=C1)C,2,1,1,2.9565001,37.299999,236.355
MEGx,MEGx567,O1C(=CC(OC)=CC1=O)CCc1ccc(OC)cc1,3,0,5,2.5987699,44.759998,260.289
MEGx,MEGx568,O=C1CC[C@]2(C(C=C(CO)[C@@H](CC2)CO)=C1C)C,3,2,2,1.9931,57.529999,250.338
MEGx,MEGx569,O=C1N(CCCC(O)=O)C(=O)C(C)=C1CCCCCC,4,2,9,2.5069001,74.68,281.35199
MEGx,MEGx570,OC(=O)C[C@@H](Nc1ccc(cc1)C=O)\C=C\C=C\C,3,3,7,2.8866,66.400002,259.30499
MEGx,MEGx571,OC1=C(C)C(=O)NC(C\C=C(\C)/C)=C1CCCC,3,3,5,3.7488,49.330002,249.35399
MEGx,MEGx572,O1c2c(C=CC1(C)C)cc1c(OC(=O)C=C1)c2OC,3,0,1,2.8116,44.759998,258.27298
MEGx,MEGx573,O1c2c(C(=O)C=C1c1ccccc1)c(O)ccc2,2,1,1,3.0084,46.529999,238.24199
MEGx,MEGx574,OC(=O)C[C@@H](Nc1ccc(cc1)C=O)\C=C\C=C\CO,4,4,8,1.859,86.629997,275.30399
MEGx,MEGx575,OC(=O)\C(=C\CC[C@@]1(C2C[C@@H]3[C@H](C2)C13C)C)\C,2,2,4,3.4797001,37.299999,234.33899
MEGx,MEGx576,O=C1C[C@@]2(C=3[C@H](C[C@@]1(O)[C@@]2(CO)C)[C@@H](CC=3)C)C,3,2,1,1.6813,57.529999,250.338
MEGx,MEGx577,O1c2cc(OC)c(cc2C=CC1=O)C\C=C(\C)/C,2,0,3,3.13607,35.529999,244.28999
MEGx,MEGx578,O1C2=C(C=CC1(C)C)C(=O)Nc1c2cc(OC)cc1,3,1,1,2.7234001,47.560001,257.289
MEGx,MEGx579,OC(=O)C[C@@H](O)[C@@H](CCCCCCCCC=C)C(O)=O,5,5,13,2.8296001,94.830002,286.36798
MEGx,MEGx580,O1\C(=C(\OC)/[C@@H]2O[C@H]2c2ccccc2)\C(OC)=CC1=O,4,0,4,2.1671,57.290001,274.272
MEGx,MEGx581,O1c2c(C=CC1=O)ccc(OC)c2C\C=C(\C)/C,2,0,3,3.13607,35.529999,244.28999
MEGx,MEGx582,O1c2c(cc(O)cc2)C(=O)C=C1c1ccccc1,2,1,1,3.0084,46.529999,238.24199
MEGx,MEGx583,OC(=O)CC[C@@H](\C=C\C(CCC(=O)C)=C)C(C)C,3,2,9,3.605,54.369999,252.35399
MEGx,MEGx584,O1c2c(C=CC1=O)ccc(OC)c2/C(=C(/C)\C)/C=O,3,0,3,2.6197,52.599998,258.27298
MEGx,MEGx585,O[C@@H]1CCC(\C=C\[C@H](CCC1=C)C(C)C)=C,1,1,1,3.8620999,20.23,220.35599
MEGx,MEGx586,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H](C[C@H](O)C\C=C/CC)C,7,5,8,-0.70130002,119.61,320.38199
MEGx,MEGx587,O=C/1C[C@]2([C@@H](C\C\1=C(/C)\C)[C@@](O)(C)[C@H](O)CC2)C,3,2,0,2.2139001,57.529999,252.35399
MEGx,MEGx588,O[C@]1(CC[C@]2([C@@H](C1)C(CCC2)=C)C)C(C(O)=O)=C,3,3,2,2.9047999,57.529999,250.338
MEGx,MEGx589,S(C[C@H](OC(=O)C)C(O)=O)[C@H]1CC(=O)CC[C@H](OC(=O)CC1)C,5,2,6,1.5694,106.97,346.39999
MEGx,MEGx590,O1c2c(ccc(O)c2)C(=O)C=C1c1ccc(O)cc1,3,2,1,2.714,66.760002,254.241
MEGx,MEGx591,O[C@@H]1CC([C@H]2C[C@@H](CC[C@@]2(C1)C)C(C(O)=O)=C)=C,3,3,2,2.7607,57.529999,250.338
MEGx,MEGx592,O=C1[C@@H](C[C@H](C[C@@H]1[C@H](O)CC1CC(=O)NC(=O)C1)C)C,4,2,3,1.0415,83.470001,281.35199
MEGx,MEGx593,O1c2c(C(=O)c3c(cccc3O)C1=O)c(O)cc(c2)C,4,2,0,2.1698201,83.830002,270.23999
MEGx,MEGx594,O1c2c(C(=O)C=C1c1ccc(O)cc1)c(O)cc(O)c2,4,3,1,2.4196,86.989998,270.23999
MEGx,MEGx595,Oc1cc(ccc1[C@](O)(CCCC(C)C)C)CO,3,3,6,3.4962001,60.689999,252.35399
MEGx,MEGx596,O[C@@H]1CC[C@@]2([C@@H](C[C@@H](CC2)C(C(O)=O)=C)C1=C)C,3,3,2,2.7607,57.529999,250.338
MEGx,MEGx597,O1c2c(C(=O)C=C1c1ccc(O)c(O)c1O)c(O)cc(O)c2,6,5,1,1.8308001,127.45,302.23801
MEGx,MEGx598,O=C/1C[C@@](O)([C@H]2[C@@H](C\C\1=C(/C)\C)[C@](O)(CC2)C)C,3,2,0,2.2139001,57.529999,252.35399
MEGx,MEGx599,O=C1C=C2CC[C@@H](O)[C@H](C)[C@]2(C=C1C(C)=C)C,2,1,1,2.7951,37.299999,232.323
MEGx,MEGx600,O1c2c(ccc(O)c2)C(=O)C=C1c1cc(O)c(O)cc1,4,3,1,2.4196,86.989998,270.23999
MEGx,MEGx601,O1c2c(ccc(O)c2)C(=O)C=C1c1ccccc1,2,1,1,3.0084,46.529999,238.24199
MEGx,MEGx602,O1c2c(C(=O)C=C1c1cc(O)c(O)cc1)c(O)cc(O)c2,5,4,1,2.1252,107.22,286.23898
MEGx,MEGx603,O1C[C@@]23[C@@](C2)([C@@](O)([C@H]2[C@@H](CC(C2)(C)C)[C@H]3O)C)C1=O,3,2,0,1.0976,66.760002,266.33701
MEGx,MEGx604,O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(O)c2,3,2,1,2.714,66.760002,254.241
MEGx,MEGx605,OC(=O)C(=C)[C@H]1C[C@]2(C(CCC[C@@H]2C)=CC1)C,2,2,2,3.7899001,37.299999,234.33899
MEGx,MEGx606,O1c2c(C=CC1=O)cc1c(oc(C(C)C)c1OC)c2,2,0,2,3.497,48.669998,258.27298
MEGx,MEGx607,S(C)[C@]1(N(C)C(=O)[C@]2(SC)N([C@H]3C(C2)=CC=C[C@@H]3O)C1=O)CO,4,2,3,0.0273,81.080002,356.46701
MEGx,MEGx608,O1[C@H](c2c(cc(cc2O)C)C1=O)c1c(O)cccc1O,4,3,1,2.4671199,86.989998,272.25598
MEGx,MEGx609,O1c2c(c(O)c(O)c(O)c2)C(=O)C=C1c1ccccc1,4,3,1,2.4196,86.989998,270.23999
MEGx,MEGx610,O1c2c3c(C[C@]1(O)C)c(C(=O)C)c(O)cc3ccc2,4,2,1,2.3913701,66.760002,258.27298
MEGx,MEGx611,O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(O)c2O,4,3,1,2.4196,86.989998,270.23999
MEGx,MEGx612,O[C@@H]1C[C@@H](C[C@H]2[C@]1(CCCC2=C)C)C(C(O)=O)=C,3,3,2,2.7607,57.529999,250.338
MEGx,MEGx613,O1c2c(C(=O)C(O)=C1c1ccc(O)cc1)c(O)cc(O)c2,5,4,1,2.3053,107.22,286.23898
MEGx,MEGx614,O1c2c(C(=O)C(O)=C1c1ccc(O)cc1O)c(O)cc(O)c2,6,5,1,2.0109,127.45,302.23801
MEGx,MEGx615,Oc1ccc(cc1)CCNC(=O)[C@H](NC(=O)C)CCC(O)=O,5,5,10,0.42037001,115.73,308.33398
MEGx,MEGx616,O1c2c(C(=O)C(O)=C1c1cc(O)c(O)c(O)c1)c(O)cc(O)c2,7,6,1,1.7165,147.67999,318.237
MEGx,MEGx617,O1c2c(C(=O)C(O)=C1c1cc(O)c(O)cc1)c(O)cc(O)c2,6,5,1,2.0109,127.45,302.23801
MEGx,MEGx618,O1c2c(ccc(O)c2)C(=O)C(O)=C1c1cc(O)c(O)c(O)c1,6,5,1,2.0109,127.45,302.23801
MEGx,MEGx619,O1c2c(C(=O)C(O)=C1c1ccccc1)c(O)cc(O)c2,4,3,1,2.5997,86.989998,270.23999
MEGx,MEGx620,O1c2c(C(=O)C(O)=C1c1c(O)cccc1O)c(O)cc(O)c2,6,5,1,2.0109,127.45,302.23801
MEGx,MEGx621,OC(=O)C(=C)[C@H]1CC=C(CCC(=O)C)[C@H](CC1)C,3,2,5,3.359,54.369999,250.338
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MEGx,MEGx734,O1[C@H]2[C@H](C[C@@H]3[C@@](C2)(C)[C@H]3CCC(=O)C)C(=C)C1=O,2,0,3,2.4995,43.369999,248.32199
MEGx,MEGx735,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc1ccc(cc1)\C=C\C(O)=O,8,6,5,-1.0369,136.67999,326.30099
MEGx,MEGx736,O1[C@H]\2[C@@H](CC\C(=C/CC\C(=C/2)\C)\C)C(=C)C1=O,1,0,0,3.5508001,26.299999,232.323
MEGx,MEGx737,O1[C@@H]2[C@H](C[C@]3([C@@H](CCC3=O)[C@@H](C2)C)C)C(=C)C1=O,2,0,0,2.4995,43.369999,248.32199
MEGx,MEGx738,O1[C@]23CCC(=O)[C@]2(C[C@@H]([C@@H]1C[C@@H]3C)C(C(O)=O)=C)C,4,2,2,2.1801,63.599998,264.32098
MEGx,MEGx739,O1C[C@H]2[C@@]3([C@@H](CC(C3)(C)C)C=C2C(O)=O)[C@H](C)C1=O,3,2,1,2.2427001,63.599998,264.32098
MEGx,MEGx740,O1[C@]23CC[C@H](O)[C@]2(C[C@@H]([C@@H]1C[C@@H]3C)C(C(O)=O)=C)C,4,3,2,1.9719,66.760002,266.33701
MEGx,MEGx741,O1[C@H](CC(OC)=CC1=O)CCc1cc2OCOc2cc1,4,0,4,2.19367,53.990002,276.28799
MEGx,MEGx742,O1[C@H]2C(C[C@H]3[C@@](CCCC3=C)(C2)C)=C(C)C1=O,1,0,0,3.3847001,26.299999,232.323
MEGx,MEGx743,O1[C@H](C)C(O)=C(Cc2c(O)c(cc(C)c2O)C(=O)C)C1=O,5,3,3,1.90869,104.06,292.28699
MEGx,MEGx744,O1[C@@H]2C[C@@]3([C@H](CC[C@@]2(O)C(O)=O)\C(\CC3)=C(/C)\C)C1,4,3,1,2.1176,66.760002,266.33701
MEGx,MEGx745,O1[C@@H]2C[C@@]3([C@@H](CC[C@@]2(O)C(O)=O)C(=CC3)C(O)(C)C)C1,5,4,2,1.0884,86.989998,282.336
MEGx,MEGx746,O1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@](CC\C=C(\C(O)=O)/C)(C=C)C,7,5,7,0.1978,116.45,316.35001
MEGx,MEGx747,O1C2=C([C@H](O)[C@@](O)(C)[C@@H]1CCCCC)C(=O)N(OC)C2=C,5,2,5,1.2488,79.230003,297.35098
MEGx,MEGx748,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc1ccccc1\C=C/C(O)=O,8,6,5,-1.0369,136.67999,326.30099
MEGx,MEGx749,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc1ccccc1\C=C\C(O)=O,8,6,5,-1.0369,136.67999,326.30099
MEGx,MEGx750,O1C(=Cc2c(C1=O)c(O)cc(OC)c2)C[C@H](O)CC(=O)C,5,2,5,1.6422,93.059998,292.28699
MEGx,MEGx751,O1[C@H]2[C@H](CC=C(CCC(=O)C)[C@@H](C2)C)C(=C)C1=O,2,0,3,2.8097,43.369999,248.32199
MEGx,MEGx752,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc1ccc(cc1OC)CCO,8,5,6,-1.5913301,128.84,330.33298
MEGx,MEGx753,O1C(=O)C(C)=C(O)C(C)=C1C[C@@H](O)[C@H]([C@H](O)C(C)C)C,4,3,5,2.0532,86.989998,284.35199
MEGx,MEGx754,O1[C@H](\C=C\[C@@H](O)[C@H](O)C)[C@H](OC(=O)\C(=C\C)\C)CCC1=O,4,2,6,0.86790001,93.059998,298.33499
MEGx,MEGx755,O1CC2=C(Oc3c(c(C(OC)=O)c(O)c(O)c3)C2=O)C[C@]1(O)C,6,3,2,0.84240001,122.52,322.26898
MEGx,MEGx756,O1[C@H]2[C@H](C=C3[C@@](CCC[C@@H]3C)(C2)C)C(=C)C1=O,1,0,0,3.2406001,26.299999,232.323
MEGx,MEGx757,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)\C=C\c1ccccc1,6,4,5,-0.95709997,116.45,310.302
MEGx,MEGx758,O(C)c1ccc(cc1)C(=O)\C=C\c1ccccc1,2,0,4,3.5913,26.299999,238.286
MEGx,MEGx759,O=C(NCCc1ccccc1)CCNC(=O)CCNC(=O)C,3,3,12,0.37777001,87.300003,305.37799
MEGx,MEGx760,S=C=N[C@]1([C@H]2[C@@H](C=C(CC2)C)[C@H](CC1)C(C)C)C,2,0,2,4.8864002,44.450001,263.44901
MEGx,MEGx761,O1[C@]2(CC[C@H](C[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)C1(C)C)C,7,4,3,-0.46090001,108.61,332.39301
MEGx,MEGx762,O1[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCC(C)C,10,6,7,-2.6877,158.3,382.40601
MEGx,MEGx763,O(C)c1cc(cc(O)c1)\C=C\c1ccc(OC)cc1,3,1,4,3.5797999,38.689999,256.30099
MEGx,MEGx764,O(C)c1cc(cc(OC)c1)\C=C\c1ccc(O)cc1,3,1,4,3.5797999,38.689999,256.30099
MEGx,MEGx765,O(C)c1ccc(cc1)\C=C\c1cc(O)cc(O)c1C,3,2,3,3.5852201,49.689999,256.30099
MEGx,MEGx766,O1c2c(cccc2)C(=O)C=C1c1ccccc1OC,2,0,2,3.3113999,35.529999,252.269
MEGx,MEGx767,O(C)c1c2c(N(c3c(cccc3)C2=O)C)cc(OC)c1O,4,1,2,2.7217,59,285.29898
MEGx,MEGx768,O(c1c(cc(OC)cc1O)CO)c1cc(cc(O)c1C(O)=O)C,6,5,5,2.6640201,116.45,320.297
MEGx,MEGx769,O(C)c1cc2c3c(c4c(cc3NC2=O)cccc4)c1O,3,2,1,3.2729001,58.560001,265.26801
MEGx,MEGx770,O(C)c1c2N(c3c(ccc(O)c3OC)C(=O)c2c(O)cc1O)C,6,3,2,2.1329,99.459999,317.297
MEGx,MEGx771,O=C(NCC(C)C)\C=C\C=C\CCCCCCC,1,1,11,4.2315001,29.1,251.414
MEGx,MEGx772,Oc1ccc(cc1)[C@H]1[C@H](c2ccc(O)cc2)C(=O)NC1=O,4,3,2,1.6216,86.629997,283.28299
MEGx,MEGx773,O(C)c1cc(O)c(cc1)CCCc1ccc(O)cc1,3,2,5,3.2816401,49.689999,258.31699
MEGx,MEGx774,O(C)c1cc(\C=C\c2ccccc2)c(C(O)=O)c(O)c1,4,3,4,3.2693999,66.760002,270.284
MEGx,MEGx775,OC[C@H](NC(=O)c1ccccc1)Cc1ccccc1,2,2,6,2.0199699,49.330002,255.317
MEGx,MEGx776,O(C)c1cc(ccc1O)CCc1cc(OC)cc(O)c1,4,2,5,2.90014,58.919998,274.31598
MEGx,MEGx777,S(C)[C@]1(N(C)C(=O)[C@](SC)(N(C)C1=O)CO)Cc1ccccc1,3,1,5,1.27037,60.849998,354.495
MEGx,MEGx778,O=C/1N[C@H](C(C)C)C(=O)N\C\1=C/c1nc[nH]c1C(C=C)(C)C,4,4,4,1.4848,86.879997,302.37799
MEGx,MEGx779,OC(=O)CCCCCCCCCCCCC(C)C,2,2,13,5.4081998,37.299999,256.42999
MEGx,MEGx780,Clc1c(O)c(C(=O)c2c(cc(O)cc2OC)C)c(O)cc1OC,6,3,4,3.0134201,96.220001,338.74298
MEGx,MEGx781,O1c2c(cccc2)C(=O)C=C1c1ccc(OC)cc1,2,0,2,3.3113999,35.529999,252.269
MEGx,MEGx782,O(C)c1cc(O)ccc1\C=C\C(=O)c1ccc(O)cc1,4,2,4,3.0025001,66.760002,270.284
MEGx,MEGx783,O(C)c1ccc(cc1)[C@H](C(=O)c1ccc(O)cc1O)C,4,2,4,3.0927999,66.760002,272.29999
MEGx,MEGx784,O(C)c1cc(O)c(C(=O)\C=C\c2ccccc2)c(O)c1,4,2,4,3.0025001,66.760002,270.284
MEGx,MEGx785,Oc1c2c(cc(C)c1C(O)=O)C(=O)c1c(C2=O)c(O)cc(O)c1,7,5,1,1.58542,132.13,314.24899
MEGx,MEGx786,Oc1cc2c(c(C)c1C(O)=O)C(=O)c1c(cccc1O)C2=O,6,4,1,1.87982,111.9,298.25
MEGx,MEGx787,O(C)c1cc(O)cc(C)c1C(=O)c1c(O)cc(OC)cc1O,6,3,4,2.3600199,96.220001,304.298
MEGx,MEGx788,O(C)c1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C,5,2,1,2.1902201,83.830002,284.267
MEGx,MEGx789,OC(=O)C[C@H](O)CCCCCCCCCCC[C@H](O)C,4,4,14,3.4939001,77.760002,288.42798
MEGx,MEGx790,O(C)c1cc(O)ccc1C(=O)\C=C\c1ccc(O)cc1,4,2,4,3.0025001,66.760002,270.284
MEGx,MEGx791,O(C)c1cc(O)cc(O)c1C(=O)\C=C\c1ccccc1,4,2,4,3.0025001,66.760002,270.284
MEGx,MEGx792,OC(=O)CCC\C=C/C\C=C/CCCCCCCO,3,3,13,4.0767002,57.529999,268.397
MEGx,MEGx793,O1[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C=C)(C)C,10,6,7,-2.7676001,158.3,380.38998
MEGx,MEGx794,O(C)c1c(O)c(O)ccc1\C=C\C(=O)c1ccc(O)cc1,5,3,4,2.7081001,86.989998,286.28299
MEGx,MEGx795,O1c2c(C=CC1=O)c(OC\C=C(\C)/C)c1c(occ1)c2,2,0,3,3.71,48.669998,270.284
MEGx,MEGx796,O1c2c(C(=O)C=C1c1ccccc1)c(OC)ccc2,2,0,2,3.3113999,35.529999,252.269
MEGx,MEGx797,O1Cc2c-3c(cc(O)c2OC)CCc2cc(O)cc1c2-3,4,2,1,3.03074,58.919998,270.284
MEGx,MEGx798,O1c2c(C=CC1=O)cc1c(occ1)c2OC\C=C(\C)/C,2,0,3,3.71,48.669998,270.284
MEGx,MEGx799,OC[C@@H]1N(CCC1)C(=O)[C@@H](C(=O)CCCC\C=C\C)C,3,1,9,2.3113999,57.610001,281.396
MEGx,MEGx800,O(C)c1c2c(cc(c1)CO)C(=O)c1c(C2=O)c(O)cc(O)c1,6,3,2,1.6404999,104.06,300.26599
MEGx,MEGx801,O1c2c(cc(OC)cc2)C(=O)C=C1c1ccccc1,2,0,2,3.3113999,35.529999,252.269
MEGx,MEGx802,O(C(=O)C(C)C)c1ccc(cc1OC)[C@H](OC(=O)C)C=C,3,0,8,3.1422999,61.830002,292.33099
MEGx,MEGx803,Clc1c(C)c(Cl)c(O)c(C(=O)c2c(cc(O)cc2O)C(O)=O)c1OC,7,5,4,3.35642,124.29,387.17099
MEGx,MEGx804,O1C=C(C(=O)c2c1cc(O)cc2)c1ccc(OC)cc1,3,1,2,3.017,55.759998,268.26801
MEGx,MEGx805,Oc1c2c(cc(O)c1COC)C(=O)c1c(C2=O)c(O)cc(O)c1,7,4,2,1.6971999,124.29,316.26498
MEGx,MEGx806,O1C=C(C(=O)c2c1cc(O)cc2O)c1ccc(OC)cc1,4,2,2,2.7226,75.989998,284.267
MEGx,MEGx807,o1cncc1C\C=C\C=C/C=C(/[C@@H](O)C(C(=O)N)(C)C)\C,3,2,7,2.14817,89.349998,290.36301
MEGx,MEGx808,O(C(=O)CCCCCCCCCC(C)C)C[C@H](O)CO,3,2,14,3.0497,66.760002,288.42798
MEGx,MEGx809,O1C=C(C(=O)c2c1cc(O)cc2OC)c1ccc(O)cc1,4,2,2,2.7226,75.989998,284.267
MEGx,MEGx810,O1c2cc(ccc2OC1)\C=C\C=C\C(=O)NCC(C)C,3,1,6,2.7569001,47.560001,273.332
MEGx,MEGx811,O1C=C(c2ccc(O)cc2O)C(=O)c2c1cc(O)cc2OC,5,3,2,2.4282,96.220001,300.26599
MEGx,MEGx812,OC(=O)CCCC\C=C/CCCCCCC(C)C,2,2,12,5.1841998,37.299999,254.414
MEGx,MEGx813,O=C1N(CCCC(=O)N)C(=O)C(CC(O)=O)=C1CCCCCC,5,3,11,1.3624001,117.77,324.37698
MEGx,MEGx814,O(C)c1cc(CCc2ccccc2)c(C(O)=O)c(O)c1,4,3,5,2.88414,66.760002,272.29999
MEGx,MEGx815,O1C=C(C(=O)c2c1cc(O)c(OC)c2O)c1ccc(O)cc1,5,3,2,2.4282,96.220001,300.26599
MEGx,MEGx816,O1C=C(C(=O)c2c1cc(O)cc2)c1cc(O)c(OC)cc1,4,2,2,2.7226,75.989998,284.267
MEGx,MEGx817,O1c2c(C=CC1(C)C)c(OC)c1c(OC(=O)C=C1)c2OC,4,0,2,2.8202,53.990002,288.29898
MEGx,MEGx818,O1C[C@H](Cc2c1cc(O)cc2)c1ccc(OC)cc1O,4,2,2,2.8250699,58.919998,272.29999
MEGx,MEGx819,O(C)c1ccc(cc1)[C@@]1(O)c2c(NC(=O)[C@@H]1O)cccc2,4,3,2,1.5556,78.790001,285.29898
MEGx,MEGx820,O(C)c1cc(O)c(C(=O)CCc2ccccc2)c(O)c1,4,2,5,2.92187,66.760002,272.29999
MEGx,MEGx821,Oc1cc(cc(O)c1C(=O)c1c(cccc1O)C(O)=O)C(OC)=O,7,5,5,1.5192,141.36,332.26398
MEGx,MEGx822,O1c2cc(ccc2OC1)CC\C=C\C(=O)NCC(C)C,3,1,7,2.67627,47.560001,275.34799
MEGx,MEGx823,O=C1N2[C@H](CCC2)C(=O)N[C@@H]1Cc1c2c([nH]c1)cccc2,2,2,2,1.19977,65.199997,283.33099
MEGx,MEGx824,O1[C@H](COC(=O)C(C)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,11,7,7,-4.1903,195.60001,412.388
MEGx,MEGx825,Oc1cc(O)cc(C(OC)=O)c1C(=O)c1c(O)cc(cc1O)C,6,4,4,1.8350199,124.29,318.28101
MEGx,MEGx826,OCC1=CCC[C@H]2[C@@]1(CC[C@@H](C)[C@@]2(CC(O)=O)C)C=O,4,3,4,2.4112999,74.599998,280.36398
MEGx,MEGx827,O1[C@H](CO)[C@@H](O)[C@H](OC(=O)C(C)C)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,11,7,7,-4.1903,195.60001,412.388
MEGx,MEGx828,O1c2c(C(=O)C(C(C=C)(C)C)=C1OC)c(ccc2)C,2,0,3,3.6403201,35.529999,258.31699
MEGx,MEGx829,O1c2c(C(=O)c3c1cccc3C(OC)=O)c(O)cc(c2)CO,4,2,3,2.2742,93.059998,300.26599
MEGx,MEGx830,OC(=O)[C@H](NC(=O)[C@H](NC(=O)C)Cc1ccccc1)C(C)C,4,4,9,0.95916998,95.5,306.362
MEGx,MEGx831,O(C)c1cc(cc(OC)c1O)\C=C\C(OCC[N+](C)(C)C)=O,4,1,8,1.6720001,64.989998,310.37
MEGx,MEGx832,O1c2c(C(=O)c3c1ccc(O)c3C(OC)=O)c(O)cc(c2)CO,5,3,3,1.9798,113.29,316.26498
MEGx,MEGx833,O1c2c(c(cc(c2)C)C(OC)=O)C(=O)c2c1cccc2O,3,1,2,2.82392,72.830002,284.267
MEGx,MEGx834,O1[C@@](C)([C@H]2[C@H](OC)[C@H](O)CC[C@@]23OC3)[C@H]1C\C=C(\C)/C,4,1,4,2.0551,54.52,282.38
MEGx,MEGx835,O(C)c1cc(ccc1O)\C=C\C(=O)NCCCCNC(=O)C,4,3,10,1.4464999,87.660004,306.362
MEGx,MEGx836,O1c2c(c(OC)c(O)cc2)C(=O)C=C1c1ccccc1,3,1,2,3.017,55.759998,268.26801
MEGx,MEGx837,O=C1N[C@](OC)(CC(C)C)C(=O)N[C@]1(O)Cc1ccccc1,4,3,5,0.55247003,87.660004,306.362
MEGx,MEGx838,O1c2cc(ccc2OC1)\C=C\CCC(=O)NCC(C)C,3,1,7,2.9809,47.560001,275.34799
MEGx,MEGx839,O1c2c(C=CC1=O)cc1c(occ1)c2OC\C=C(/CO)\C,3,1,4,2.6824,68.900002,286.28299
MEGx,MEGx840,O1c2c(C(=O)c3c1cc(O)cc3C(OC)=O)c(O)cc(c2)C,4,2,2,2.52952,93.059998,300.26599
MEGx,MEGx841,O1c2c(C=CC1=O)cc1c(occ1)c2\C=C\C(O)(C)C,2,1,2,3.1491001,59.669998,270.284
MEGx,MEGx842,O1c2c(c(O)c(OC)c(O)c2)C(=O)C=C1c1cc(O)c(O)cc1,6,4,2,2.1338,116.45,316.26498
MEGx,MEGx843,O1c2c(c(O)c(O)c(O)c2)C(=O)C=C1c1ccc(OC)cc1,5,3,2,2.4282,96.220001,300.26599
MEGx,MEGx844,Oc1c2c(NC(=O)[C@H](OC)[C@@]2(O)c2ccccc2)ccc1,4,3,2,1.9067,78.790001,285.29898
MEGx,MEGx845,O1c2c(c(O)c(OC)c(O)c2)C(=O)C=C1c1ccc(O)cc1,5,3,2,2.4282,96.220001,300.26599
MEGx,MEGx846,O1c2c(cc(OC)cc2)C(=O)C(O)=C1c1ccccc1,3,1,2,3.1970999,55.759998,268.26801
MEGx,MEGx847,O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(O)c2OC,4,2,2,2.7226,75.989998,284.267
MEGx,MEGx848,O1c2c(c(O)c(O)c(OC)c2)C(=O)C=C1c1ccccc1,4,2,2,2.7226,75.989998,284.267
MEGx,MEGx849,O1C(=CC(OC)=CC1=O)[C@@H](NC(=O)C)Cc1ccccc1,3,1,6,1.70477,64.629997,287.315
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MEGx,MEGx957,Oc1cc(ccc1O)-c1cc(cc2c1cc(O)c(O)c2)C(O)=O,6,6,2,3.0274,118.22,312.27698
MEGx,MEGx958,Oc1cc(cc(O)c1)CCCCCCCCCCC,2,2,10,5.1710701,40.459999,264.409
MEGx,MEGx959,OC(=O)CCCCCCCCCCCCCCCCO,3,3,16,4.9148002,57.529999,286.45599
MEGx,MEGx960,O[C@@H](C=C)C#CC#C[C@@H](O)\C=C/CCCCCCC,2,2,11,2.8177159,40.459999,260.37698
MEGx,MEGx961,Clc1c(O)c(Oc2cc(cc(O)c2C(O)=O)C)c(cc1OC)C(OC)=O,6,4,6,3.34532,122.52,382.75198
MEGx,MEGx962,O1[C@@H](C)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC[C@H]1O[C@@H](O[C@H](C(C)C)C#N)[C@H](O)[C@@H](O)[C@@H]1O,11,6,7,-2.797116,182.09,407.41599
MEGx,MEGx963,O(C)c1c(OC)c2c3c(c4c(cc3NC2=O)cccc4)c1O,4,2,2,3.2815001,67.790001,295.29401
MEGx,MEGx964,O(C(=O)[C@H](NC(=O)c1ccccc1)Cc1ccccc1)C,2,1,7,2.20067,55.400002,283.327
MEGx,MEGx965,OC[C@H](O)CC(=O)CCCCCCCCCCCC#C,3,2,15,3.2231081,57.529999,282.42398
MEGx,MEGx966,O(C)c1cc(O)ccc1CCCc1ccc(O)cc1OC,4,2,6,3.29024,58.919998,288.34299
MEGx,MEGx967,OC(=O)CC[C@@](O)([C@H](CCCCCCCCCC)C(O)=O)C(O)=O,7,7,15,2.8985,132.13,346.41998
MEGx,MEGx968,Clc1c(Oc2c(cc(O)cc2OC)C)c(C(OC)=O)c(O)cc1OC,5,2,6,3.65572,94.449997,368.76898
MEGx,MEGx969,O=C1Nc2c(cccc2)C(=O)N(C)[C@@H]1Cc1ccccc1,2,1,2,2.32197,49.41,280.327
MEGx,MEGx970,Clc1c(C)c(Cl)c(O)c(C(O)=O)c1Oc1c(cc(O)cc1OC)C(OC)=O,6,4,6,3.9987199,122.52,417.19699
MEGx,MEGx971,Clc1c(C)c(Cl)c(OC)c(C(O)=O)c1Oc1c(cc(O)cc1O)C(OC)=O,6,4,6,3.9987199,122.52,417.19699
MEGx,MEGx972,Oc1ccc(cc1)CCNC(=O)\C=C\c1ccc(O)cc1,3,3,6,2.4698701,69.559998,283.327
MEGx,MEGx973,OC[C@H](O)C[C@@H](O)\C=C\CCCCCCCCCC=C,3,3,14,3.3436999,60.689999,284.44
MEGx,MEGx974,Clc1c(O)c(C(O)=O)c(Oc2c(cc(O)cc2OC)C(OC)=O)cc1C,6,4,6,3.34532,122.52,382.75198
MEGx,MEGx975,O1[C@@H]2[C@H]([C@H]3[C@H]4N(CCCC[C@@H]4[C@H]2CC)C(=O)C3)[C@H](C)C1=O,2,0,1,2.2211001,46.610001,291.39099
MEGx,MEGx976,Clc1c(Oc2c(cc(O)cc2OC)C(OC)=O)c(C(O)=O)c(O)cc1C,6,4,6,3.34532,122.52,382.75198
MEGx,MEGx977,OC(=O)CCCCCCC#CC#C\C=C\CCC=C,2,2,12,3.9408159,37.299999,258.36099
MEGx,MEGx978,OC[C@H](O)C[C@H](O)C\C=C\CCCCCCCCC=C,3,3,14,3.3436999,60.689999,284.44
MEGx,MEGx979,O(c1c(cc(O)cc1OC)C(O)=O)c1cc(cc(O)c1C(OC)=O)C,6,4,6,2.69192,122.52,348.30698
MEGx,MEGx980,O(c1c(cc(O)cc1OC)C(OC)=O)c1cc(cc(O)c1C(O)=O)C,6,4,6,2.69192,122.52,348.30698
MEGx,MEGx981,O(C)c1cc(cc(OC)c1)[C@H](C(=O)c1ccc(O)cc1O)C,5,2,5,3.1013999,75.989998,302.32599
MEGx,MEGx982,O=C(C[C@H](O)CCc1ccccc1)c1ccccc1,2,1,6,3.2530701,37.299999,254.32899
MEGx,MEGx983,O1c2c(Oc3c(c(cc(O)c3C)C)C1=O)c(cc(O)c2C)C,3,2,0,3.6563799,75.989998,300.31
MEGx,MEGx984,O1CC(=C(Cc2ccccc2)C1=O)c1ccccc1,1,0,3,3.23967,26.299999,250.297
MEGx,MEGx985,O(C)c1cc(ccc1O)\C=C\C(=O)Nc1ccc(O)cc1C(O)=O,6,5,6,2.4565001,116.09,329.30798
MEGx,MEGx986,O(C)c1c(C(=O)\C=C\c2ccccc2)c(OC)cc(O)c1O,5,2,5,3.0111001,75.989998,300.31
MEGx,MEGx987,Oc1ccc(cc1)\C=C\C(=O)NC[C@H](O)c1ccc(O)cc1,4,4,6,2.0562999,89.790001,299.32599
MEGx,MEGx988,O1c2c(C=CC1=O)c(OC)c1c(occ1)c2OC\C=C(\C)/C,3,0,4,3.7186,57.900002,300.31
MEGx,MEGx989,O(C)c1cc(cc(O)c1C\C=C(\C)/C)CCCCC,2,1,7,4.6421399,29.459999,262.39301
MEGx,MEGx990,O1c2c(C(=O)C=C1C)c(OC)cc1c2cc(OC)cc1OC,4,0,3,3.3445001,53.990002,300.31
MEGx,MEGx991,O(C(=O)CCCCCCCCCCC(C)C)C[C@H](O)CO,3,2,15,3.4398,66.760002,302.45499
MEGx,MEGx992,OC1=C(CCCCCCCCCCC)C(=O)C(O)=CC1=O,4,4,10,4.3130999,74.599998,294.39099
MEGx,MEGx993,O1C=C(C(=O)c2cc(OC)c(O)cc12)c1cc(O)c(OC)cc1,5,2,3,2.7312,85.220001,314.293
MEGx,MEGx994,O1c2c(C=CC1=O)c(c1c(occ1)c2OC)C(C=C)(C)C,2,0,3,3.8371999,48.669998,284.311
MEGx,MEGx995,O1c2cc(ccc2OC1)\C=C\C=C\C(=O)N1CCCCC1,3,0,4,2.9972,38.77,285.34299
MEGx,MEGx996,O1c2c(C=CC1=O)c(OC)c1c(occ1)c2C(C=C)(C)C,2,0,3,3.8371999,48.669998,284.311
MEGx,MEGx997,O1[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc1ccccc1,10,6,6,-2.6698,158.3,388.36899
MEGx,MEGx998,O1C=C(C(=O)c2c1c(OC)c(O)cc2)c1cc(O)c(OC)cc1,5,2,3,2.7312,85.220001,314.293
MEGx,MEGx999,O1[C@]2(N(C)C(=O)c3c(NC2=O)cccc3)[C@H]1c1ccccc1,3,1,1,2.2739999,61.939999,294.31
MEGx,MEGx1000,OC(=O)CC[C@](O)([C@@H](CCCCCCCCC=C)C(O)=O)C(O)=O,7,7,15,2.6745,132.13,344.40399
MEGx,MEGx1001,O1c2c(C=CC1=O)c(OC)c1c(occ1)c2C\C=C(\C)/C,2,0,3,3.8822701,48.669998,284.311
MEGx,MEGx1002,Oc1c2c(cc(c1)[C@@H](O)[C@H](O)C)C(=O)c1c(C2=O)c(O)cc(O)c1,7,5,2,1.0885,135.28999,330.29199
MEGx,MEGx1003,O1c2c(ccc3occc23)C(=O)C=C1c1ccccc1,1,0,1,4.0489998,39.439999,262.26401
MEGx,MEGx1004,O1C[C@H](Cc2c1cc(O)cc2)c1ccc(OC)c(OC)c1O,5,2,3,2.8336699,68.150002,302.32599
MEGx,MEGx1005,Oc1cc2c(c(C)c1C(OC)=O)C(=O)c1c(cccc1O)C2=O,5,2,2,1.96822,100.9,312.27698
MEGx,MEGx1006,Oc1c2c(cc(c1)C[C@H](O)C)C(=O)c1c(C2=O)c(O)cc(O)c1,6,4,2,1.50207,115.06,314.293
MEGx,MEGx1007,O1c2cc(ccc2OC1)CC\C=C\C(=O)N1CCCCC1,3,0,5,2.9165699,38.77,287.35898
MEGx,MEGx1008,Clc1c(C)c(Cl)c(O)c(C(=O)c2c(cc(O)cc2OC)C(OC)=O)c1O,6,3,5,3.4448199,113.29,401.198
MEGx,MEGx1009,O(C)c1ccc(cc1)[C@@]1(O)c2c(NC(=O)[C@@H]1OC)cccc2,4,2,3,2.2097001,67.790001,299.32599
MEGx,MEGx1010,Clc1c(C)c(Cl)c(O)c(C(=O)c2c(cc(O)cc2O)C(OC)=O)c1OC,6,3,5,3.4448199,113.29,401.198
MEGx,MEGx1011,O1c2c(c(O)c(OC)c(O)c2OC)C(=O)C=C1c1cc(O)c(O)cc1,7,4,3,2.1424,125.68,346.29099
MEGx,MEGx1012,OC(=O)\C=C\C(=C\C[C@@H](O)\C(=C\CC[C@H]([C@H](O)C)C)\C)\C,4,4,9,3.0678999,77.760002,296.40698
MEGx,MEGx1013,O1\C(=C/c2ccc(O)cc2)\C(O)=C(c2ccc(O)cc2)C1=O,4,3,2,2.9647999,86.989998,296.27798
MEGx,MEGx1014,O(C)c1cc(C(OC)=O)c(C(=O)c2c(O)cc(cc2O)C)c(O)c1,6,3,5,2.13802,113.29,332.30798
MEGx,MEGx1015,O1c2c(c(O)c(OC)c(OC)c2)C(=O)C=C1c1cc(O)c(O)cc1,6,3,3,2.4368,105.45,330.29199
MEGx,MEGx1016,O(C(=O)[C@@H](CO)c1ccccc1)C1C[C@@H]2N([C@H](C1)CC2)C,3,1,5,1.9309,49.77,289.375
MEGx,MEGx1017,O(C)c1cc(O)cc(C(OC)=O)c1C(=O)c1c(O)cc(cc1O)C,6,3,5,2.13802,113.29,332.30798
MEGx,MEGx1018,OC\C=C\c1cc(ccc1[C@H]([C@@H](O)[C@H](C(=O)C)C)C)C,3,2,6,2.6900201,57.529999,276.37601
MEGx,MEGx1019,O1c2c(c(O)c(OC)c(OC)c2)C(=O)C=C1c1ccc(O)cc1,5,2,3,2.7312,85.220001,314.293
MEGx,MEGx1020,O1[C@H](COC(=O)[C@@H](CC)C)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,11,7,8,-3.8002,195.60001,426.41498
MEGx,MEGx1021,O(C)c1cc(ccc1O)CCC(=O)\C=C\CCCCC,3,1,9,4.03897,46.529999,276.37601
MEGx,MEGx1022,O1c2c(C(=O)C=C1c1c(OC)cccc1O)c(O)cc(O)c2OC,6,3,3,2.4368,105.45,330.29199
MEGx,MEGx1023,O1c2c(c(O)c(OC)c(OC)c2)C(=O)C=C1c1ccccc1,4,1,3,3.0256,64.989998,298.29401
MEGx,MEGx1024,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](OC(=O)[C@@H](CC)C)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,11,7,8,-3.8002,195.60001,426.41498
MEGx,MEGx1025,Oc1cc2c(cc1O)[C@@]1([C@H](CC2=O)C(CCC1)(C)C)C,3,2,0,3.7681999,57.529999,274.35999
MEGx,MEGx1026,O1[C@H](CO)[C@@H](O)[C@H](OC(=O)[C@@H](CC)C)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,11,7,8,-3.8002,195.60001,426.41498
MEGx,MEGx1027,OC(=O)C[C@@H](O)[C@@H](CCCCC\C=C/CCCCC)C(O)=O,5,5,14,3.6098001,94.830002,314.422
MEGx,MEGx1028,O1c2c(C(=O)C(OC)=C1c1ccc(O)cc1)c(O)cc(OC)c2,5,2,3,2.6967001,85.220001,314.293
MEGx,MEGx1029,O=C1N([C@H](C(C)C)C(O)=O)C(=O)C(CC(O)=O)=C1CCCCCC,6,4,10,2.2061,111.98,339.388
MEGx,MEGx1030,O1c2c(C(=O)C(OC)=C1c1ccc(O)cc1)c(O)c(OC)c(O)c2,6,3,3,2.4022999,105.45,330.29199
MEGx,MEGx1031,O1c2cc(OC)ccc2[C@@H]2Oc3cc(OC)ccc3[C@@H]2C1,4,0,2,3.4089999,36.919998,284.311
MEGx,MEGx1032,O1c2c(C(=O)C(OC)=C1c1ccccc1)c(O)cc(O)c2OC,5,2,3,2.6967001,85.220001,314.293
MEGx,MEGx1033,O(C)c1cc(ccc1OC)[C@]12CCC(=O)C=C1N(CC2)C,3,0,3,2.5239,38.77,287.35898
MEGx,MEGx1034,O=C1NC(=O)CC(C1)C[C@@H](O)CC(=O)[C@H](\C=C(\C=C/C)/C)C,4,2,7,1.9079,83.470001,307.38998
MEGx,MEGx1035,O1[C@]2(N(C)C(=O)c3c(NC2=O)cccc3)[C@H]1c1cc(O)ccc1,4,2,1,1.9796,82.169998,310.30899
MEGx,MEGx1036,O=C1N([C@H]([C@@H](CC)C)C(O)=O)C(=O)C(C)=C1CCCCCC,4,2,9,3.1414001,74.68,309.40601
MEGx,MEGx1037,O1[C@@H](O)C(=C(Cc2ccccc2)C1=O)c1ccccc1,2,1,3,2.5580699,46.529999,266.29599
MEGx,MEGx1038,O1[C@](CCC1=O)([C@H](CCCCCCCCCC)C(O)=O)C(O)=O,5,4,12,3.3784001,100.9,328.405
MEGx,MEGx1039,OC(=O)[C@@H]([C@H](O)[C@H](C(=O)CNC(=O)[C@@H]([C@@H](O)\C(=C\CC)\C)C)C)C,6,5,11,0.74269998,123.93,343.41998
MEGx,MEGx1040,OC(=O)[C@]1([C@H]2[C@H](C=C(C)[C@H]1C[C@H](O)CC)CCCC2)C,3,3,4,3.6208,57.529999,280.40799
MEGx,MEGx1041,O1[C@@H](O)C([C@H](O)c2ccccc2)=C(c2ccccc2)C1=O,3,2,3,2.1445,66.760002,282.29498
MEGx,MEGx1042,O(Cc1ccccc1NC(=O)CCC(O)=O)C(=O)[C@@](O)([C@H](O)C)CC,6,5,11,1.3214,133.16,353.371
MEGx,MEGx1043,O1C[C@@]2(O)[C@@H](Oc3c2cc2OCOc2c3)c2c1cc(OC)cc2,6,1,1,2.5446,66.379997,314.293
MEGx,MEGx1044,O1[C@H](Cc2c(C1=O)c(O)ccc2)c1cc(OC)c(OC)cc1,4,1,3,2.95907,64.989998,300.31
MEGx,MEGx1045,O1[C@@H]2CC[C@](O)(C)[C@H](C(O)=O)[C@@]2(C)[C@H](OC(=O)C)C[C@@H]1C(O)(C)C,6,4,4,1.0984,113.29,344.40399
MEGx,MEGx1046,O1Cc2c(c(O)c(C\C=C(\CCC(O)=O)/C)c(OC)c2C)C1=O,5,3,6,2.9995899,93.059998,320.341
MEGx,MEGx1047,O(Cc1ccccc1NC(=O)CCC(O)=O)C(=O)C(O)([C@H](O)C)[C@H](O)C,7,6,11,0.2922,153.39,369.37
MEGx,MEGx1048,O(Cc1ccccc1NC(=O)CCC(O)=O)C(=O)C(O)([C@@H](O)C)[C@@H](O)C,7,6,11,0.2922,153.39,369.37
MEGx,MEGx1049,O1c2c(C(=O)C[C@@H]1c1ccccc1)c(OC)cc(OC)c2,4,0,3,3.5058,44.759998,284.311
MEGx,MEGx1050,S(C[C@H](O)C(O)=O)[C@@H]1CC(=O)[C@H]2[C@@H](CC(O[C@@H](CCCC2)C)=O)[C@H]1O,6,4,4,0.99559999,121.13,374.45398
MEGx,MEGx1051,O1c2c(c(N)c(cc2)C(=O)C[C@@H](NC(=O)C)CO)C(=O)CC1(C)C,5,3,6,1.0824,118.72,334.37198
MEGx,MEGx1052,O1C[C@@H](Cc2ccc(OC)cc2)C(=O)c2c1cc(O)cc2O,5,2,3,2.54037,75.989998,300.31
MEGx,MEGx1053,O1[C@@H](C(O)=C(Cc2ccccc2)C1=O)c1ccc(O)cc1,3,2,3,3.1403699,66.760002,282.29498
MEGx,MEGx1054,O1[C@@H](C(=O)N2CCCCC2)[C@H]1\C=C\c1cc2OCOc2cc1,4,0,4,2.2084,51.299999,301.34198
MEGx,MEGx1055,O1[C@H](CO)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[C@H](CCc1ccccc1)CC(O)=O,8,6,8,-0.72103,136.67999,356.371
MEGx,MEGx1056,O(C)c1cc(ccc1O)CCC(=O)C[C@H](O)CCCCC,4,2,10,3.2337699,66.760002,294.39099
MEGx,MEGx1057,O1[C@H](C[C@@H](CC1=O)CC(=O)N)CC(=O)\C(=C\C(=C\[C@H](O)C)\C)\C,4,2,7,1.4162,106.69,323.38901
MEGx,MEGx1058,O1c2c(C=CC1=O)c(OC)c1c(occ1)c2OC[C@@H](O)C(O)(C)C,5,2,5,1.8842,98.360001,334.32401
MEGx,MEGx1059,O1c2c(C=CC1=O)c(OC)c1c(occ1)c2C[C@@H](O)C(O)(C)C,4,2,4,2.0478699,89.129997,318.32498
MEGx,MEGx1060,O1c2cc(ccc2OC1)\C=C\[C@@H](O)[C@@H](O)C(=O)N1CCCCC1,5,2,5,1.1628,79.230003,319.35699
MEGx,MEGx1061,O1c2c(C(=O)C[C@@H]1c1ccccc1)c(O)cc(OC)c2OC,5,1,3,3.2114,64.989998,300.31
MEGx,MEGx1062,O(C(=O)C)[C@@H]1CC[C@@]2([C@@H](C[C@@H](CC2)C(O)(C)C)C1=C)C,2,1,3,3.4616001,46.529999,280.40799
MEGx,MEGx1063,O1[C@H](COC(=O)\C(=C\C)\C)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O,11,7,7,-3.8801,195.60001,424.39899
MEGx,MEGx1064,O1c2c(C=CC1=O)cc1c(occ1)c2OC[C@H](O)C(OC)(C)C,4,1,5,2.5297,78.129997,318.32498
MEGx,MEGx1065,O1[C@@](CCC1=O)([C@@H](CCCCCCCCC=C)C(O)=O)C(O)=O,5,4,12,3.1544001,100.9,326.38898
MEGx,MEGx1066,Clc1c2O[C@]3(C(=CC(=O)C=C3OC)C)C(=O)c2c(OC)cc1OC,6,0,3,2.7304001,71.059998,350.754
MEGx,MEGx1067,O1C(=O)C(C)=C(O)C=C1C[C@H](O)CC\C(=C\[C@@H](CCO)C)\C,4,3,8,2.7551,86.989998,310.38998
MEGx,MEGx1068,O1[C@@H]2[C@H](CCC([C@H]3[C@@H]2C(=C)[C@H](OC(=O)C)C3)=C)C(=C)C1=O,2,0,2,2.5581999,52.599998,288.34299
MEGx,MEGx1069,O=C1C[C@@H]2[C@H](C[C@@]2(COC(=O)C)C)C(CCC=C1CO)=C,3,1,4,2.4198,63.599998,292.375
MEGx,MEGx1070,O1c2c(C=CC1=O)ccc(OC)c2[C@@H](OC(=O)C)C(=O)C(C)C,4,0,6,2.5522001,78.900002,318.32498
MEGx,MEGx1071,O1C(=O)C(C)=C(O)C=C1C[C@H](O)CC\C(=C\[C@H](C(=O)C)C)\C,4,2,7,2.9617,83.830002,308.37399
MEGx,MEGx1072,O1[C@H](C)[C@@H](CC\C=C(\C)/[C@H](O)C\C=C(\C)/[C@H](O)CC1=O)C,3,2,0,2.7426,66.760002,296.40698
MEGx,MEGx1073,O1[C@H](CC=CC1=O)[C@@H](O)[C@H](OC)\C=C\[C@@H](OC(=O)C)[C@H](OC(=O)C)C,5,1,10,0.6735,108.36,356.371
MEGx,MEGx1074,O1[C@@H](CCCCCCCc2c(C1=O)c(OC)cc(O)c2)C,3,1,1,3.8427701,55.759998,292.375
MEGx,MEGx1075,O1C(=O)C(C)=C(O)C=C1C[C@H](O)CC\C(=C\[C@H]([C@H](O)C)C)\C,4,3,7,2.7535,86.989998,310.38998
MEGx,MEGx1076,O1[C@@H]2[C@@H]3[C@@H](C[C@@H](O)C3=C)C(CC[C@H]2[C@](O)(COC(=O)C)C1=O)=C,4,2,3,0.72539997,93.059998,322.35699
MEGx,MEGx1077,O(C(=O)c1ccccc1)[C@H]1C[C@@H](CC[C@@]1(O)C)C(C)=C,2,1,4,3.3392,46.529999,274.35999
MEGx,MEGx1078,Oc1cc2C=3[C@@H](CCc2cc1C)C(C)(C)[C@@H](O)C(=O)C=3,3,2,0,2.61619,57.529999,272.34399
MEGx,MEGx1079,O1[C@@H]2[C@@]3(CCN(Cc4c3c1c(OC)cc4)C)C=C[C@H](O)C2,4,1,1,2.1166999,41.93,287.35898
MEGx,MEGx1080,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc1c(OC)cc(cc1OC)\C=C\C=O,9,4,7,-0.90539998,134.91,370.354
MEGx,MEGx1081,Oc1c(-c2ccccc2O)c(O)cc(O)c1-c1ccccc1,4,4,2,3.8429999,80.919998,294.306
MEGx,MEGx1082,OC(=O)CCCCCCCC#CCCCCCCCC,2,2,15,5.5557079,37.299999,280.452
MEGx,MEGx1083,O(C)c1cc2-c3c(cc(OC)cc3OC)CCc2cc1OC,4,0,4,3.4865401,36.919998,300.354
MEGx,MEGx1084,O[C@@H]1[C@H](CC[C@@H]([C@H]1O)c1ccccc1)c1ccccc1,2,2,2,3.0696001,40.459999,268.35599
MEGx,MEGx1085,Clc1c(C)c(Cl)c(O)c(C(OC)=O)c1Oc1c(cc(O)cc1OC)C(OC)=O,5,2,7,4.0871201,111.52,431.224
MEGx,MEGx1086,Oc1cc(ccc1O)[C@@H]1c2cc(O)c(O)cc2C[C@@H](C)[C@H]1C,4,4,1,3.4691701,80.919998,300.354
MEGx,MEGx1087,O(C(=O)c1cc(C)c(O)c(C)c1O)c1c(C)c(O)c(cc1C)C(O)=O,6,5,4,2.9544799,124.29,346.33499
MEGx,MEGx1088,Oc1ccc(cc1)\C=C\[C@@](CC\C=C(\C)/C)(C=C)C,1,1,6,5.3441,20.23,256.38901
MEGx,MEGx1089,O1c2c(C=CC1(C)C)c1[nH]c3c(c1cc2C)cccc3,1,1,0,4.8137202,25.02,263.34
MEGx,MEGx1090,O(c1c(cc(O)cc1OC)C(OC)=O)c1cc(cc(O)c1C(OC)=O)C,5,2,7,2.7803199,111.52,362.33398
MEGx,MEGx1091,OC(=O)C[C@](O)(CC(=O)NCCCN(O)C(=O)C)C(=O)NCCCCCN(O)C(=O)C,9,7,19,-1.1495,196.81,448.47299
MEGx,MEGx1092,Oc1cc(ccc1O)C[C@H]([C@@H](Cc1cc(O)c(O)cc1)C)C,4,4,5,3.56634,80.919998,302.37
MEGx,MEGx1093,O1[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCc1ccccc1,10,6,7,-2.2656,158.3,402.396
MEGx,MEGx1094,O1[C@H](Cc2ccccc2)C(O[C@H](Cc2ccccc2)C1=O)=O,2,0,4,2.3089399,52.599998,296.32199
MEGx,MEGx1095,OC(=O)\C=C\C=C/CCCC(=O)CCCCCCCCC,3,2,14,5.0634999,54.369999,294.435
MEGx,MEGx1096,O\1[C@@]2(OC=C[C@H]2OC(=O)\C=C(\C)/C)C=C/C/1=C\C#CC#CC,3,0,5,2.6016159,44.759998,296.32199
MEGx,MEGx1097,O(C)c1ccc(cc1)[C@@H](O)CNC(=O)\C=C/c1ccccc1,3,2,7,2.6537001,58.560001,297.354
MEGx,MEGx1098,O1c2c(c(OC)c(OC)cc2)C(=O)C=C1c1ccccc1OC,4,0,4,3.3285999,53.990002,312.32098
MEGx,MEGx1099,Oc1c2c(cc(C(O)=O)c1CCC)C(=O)c1c(C2=O)c(O)ccc1,6,4,3,2.52387,111.9,326.30399
MEGx,MEGx1100,O=C1N\C(\C=2N([C@@H]1C(C)C)C(=O)c1c(N=2)cccc1)=C/C(C)C,3,1,2,2.8666999,61.77,311.38498
MEGx,MEGx1101,O(C)c1ccc(cc1)C(O[C@@H]([C@H](O)c1ccc(OC)cc1)C)=O,4,1,7,3.0782001,64.989998,316.353
MEGx,MEGx1102,O=C1CCC(CCCCCCCC(O)=O)=C1C\C=C\CC,3,2,11,4.8175001,54.369999,292.41901
MEGx,MEGx1103,O(C)c1cc(ccc1O)\C=C\C(=O)NCCc1ccc(O)cc1,4,3,7,2.4784701,78.790001,313.353
MEGx,MEGx1104,O1C=C(C(=O)c2c1cc(O)c(OC)c2O)c1cc(OC)c(OC)c(O)c1,7,3,4,2.4454,114.68,360.31799
MEGx,MEGx1105,O=C1C=C(N(C=C1C(=O)N)C(=O)CC(C)C)[C@H](O)c1ccccc1,4,2,6,1.526,100.7,328.36798
MEGx,MEGx1106,OC(=O)CCCCCCCC(=O)\C=C\C=C\CCCCC,3,2,14,5.0634999,54.369999,294.435
MEGx,MEGx1107,O(C)c1ccc(cc1)C(O[C@@H]([C@H](O)C)c1ccc(OC)cc1)=O,4,1,7,3.0782001,64.989998,316.353
MEGx,MEGx1108,S(Oc1cc(C(OC)=O)c(C(=O)c2c(OC)cc(cc2O)C)c(OC)c1)(O)(=O)=O,9,4,8,1.35132,145.66,426.39798
MEGx,MEGx1109,O(C(=O)C)CC[C@@H](OC(=O)C)\C=C\C=C\C#CC#C\C=C\C,2,0,11,2.5666161,52.599998,300.354
MEGx,MEGx1110,O(C)c1ccc(cc1)C[C@H]1N(C)C(=O)c2c(NC1=O)cccc2,3,1,3,2.33057,58.639999,310.353
MEGx,MEGx1111,O[C@@]1(C)[C@H](\C=C\C(=O)C)[C@@]2([C@H]([C@@H](O)[C@@H]1O)C(CCC2)(C)C)C,4,3,2,2.0668001,77.760002,310.43399
MEGx,MEGx1112,O1[C@H](CCCCCCCC)[C@H]1[C@H](O)CCCCCCC(O)=O,4,3,15,4.2905002,70.059998,314.466
MEGx,MEGx1113,O1c2cc(ccc2OC1)CCCC\C=C\C(=O)NCC(C)C,3,1,9,3.45647,47.560001,303.40201
MEGx,MEGx1114,OC(=O)CCCCCCC\C=C/C\C=C/C[C@H](O)CCC,3,3,14,4.8552999,57.529999,296.45099
MEGx,MEGx1115,OC(=O)CCCCCCC\C=C/C\C=C\C[C@@H](O)[C@H](O)CC,4,4,14,3.8261001,77.760002,312.44998
MEGx,MEGx1116,O1c2c(c(O)c(OC)c(OC)c2O)C(=O)C=C1c1cc(OC)c(O)cc1,7,3,4,2.4454,114.68,360.31799
MEGx,MEGx1117,O1c2c(c(O)c(OC)c(O)c2OC)C(=O)C=C1c1ccc(OC)cc1,6,2,4,2.7398,94.449997,344.319
MEGx,MEGx1118,OC(=O)CC\C=C\[C@H](O)CCCCCCCCCCCC,3,3,15,5.0792999,57.529999,298.46698
MEGx,MEGx1119,O(C(=O)[C@H](NC=O)C(C)C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)[C@H](NC=O)C(C)C,8,6,17,-2.9424,191.72,436.45798
MEGx,MEGx1120,Oc1ccc(cc1)C[C@H](NC(=O)\C=C/c1ccc(O)cc1)C(O)=O,5,5,7,1.92307,106.86,327.336
MEGx,MEGx1121,O(C)c1ccccc1C[C@@H](N(C(=O)c1ccccc1)C)C(O)=O,4,2,7,2.4630699,66.839996,313.353
MEGx,MEGx1122,O(C)c1cc(O)cc(C(OC)=O)c1C(=O)c1c(OC)cc(cc1O)C,6,2,6,2.44102,102.29,346.33499
MEGx,MEGx1123,Oc1ccc(cc1)C[C@H](NC(=O)\C=C\c1ccc(O)cc1)C(O)=O,5,5,7,1.92307,106.86,327.336
MEGx,MEGx1124,O(C)c1cc(OC)cc(C(OC)=O)c1C(=O)c1c(O)cc(cc1O)C,6,2,6,2.44102,102.29,346.33499
MEGx,MEGx1125,OC[C@H](NC(=O)C[C@H](O)CC(=O)Cc1ccccc1)CC(C)C,4,3,11,1.4624701,86.629997,321.41699
MEGx,MEGx1126,OC(C[C@@H](NC(=O)C[C@H](O)CC(=O)Cc1ccccc1)CO)(C)C,5,4,11,0.57736999,106.86,337.41599
MEGx,MEGx1127,OC(=O)CCCCCC[C@@H](O)\C=C/C\C=C/CCCCC,3,3,14,4.8552999,57.529999,296.45099
MEGx,MEGx1128,O1c2c(cc(cc2)\C=C\C)[C@@H](C)[C@@H]1c1ccc(O)cc1,2,1,2,4.7579999,29.459999,266.34
MEGx,MEGx1129,OC(=O)CCCCCC[C@@H](O)\C=C\C=C/CCCCCC,3,3,14,4.8552999,57.529999,296.45099
MEGx,MEGx1130,OC(=O)CCCCCCC[C@@H](O)\C=C\C=C\CCCCC,3,3,14,4.8552999,57.529999,296.45099
MEGx,MEGx1131,O=C1N([C@H](CCCNC(N)=N)C(O)=O)C(=O)C(CC(O)=O)=C1CCCCCC,7,7,14,0.81336999,173.88,396.444
MEGx,MEGx1132,O1[C@@H](OC)C(Cc2ccccc2)=C(c2ccccc2)C1=O,2,0,4,3.2121699,35.529999,280.323
MEGx,MEGx1133,OC(=O)CCCCCCC[C@@H](O)\C=C\[C@@H](O)[C@H](O)C\C=C/CC,5,5,14,2.7969,97.989998,328.44901
MEGx,MEGx1134,O(C)c1cc(ccc1O)CNC(=O)CCCCCCC(C)C,3,2,11,4.2800002,58.560001,307.43399
MEGx,MEGx1135,O(C)c1cc(ccc1O)CNC(=O)CCCC\C=C\C(C)C,3,2,10,4.0560002,58.560001,305.418
MEGx,MEGx1136,O(C)c1cc(ccc1O)\C=C\C(=O)NC[C@H](O)c1ccc(O)cc1,5,4,7,2.0648999,99.019997,329.35199
MEGx,MEGx1137,O=C1C=C[C@H](CCCCCCCC(O)=O)[C@H]1C\C=C/CC,3,2,11,4.5293002,54.369999,292.41901
MEGx,MEGx1138,OC(=O)CCC[C@@H](O)CC[C@@H](O)\C=C/[C@H](O)CCCCCCC,5,5,15,3.0209,97.989998,330.465
MEGx,MEGx1139,O1c2c(ccc3occc23)C(=O)C(OC)=C1c1ccccc1,2,0,2,4.0230999,48.669998,292.28998
MEGx,MEGx1140,OC(=O)CCCCCCC[C@@H](O)CC[C@@H](O)[C@H](O)C\C=C/CC,5,5,15,3.0209,97.989998,330.465
MEGx,MEGx1141,O1c2c(C(=O)c3c1cccc3O)c(OC)cc1O[C@H]3OC=C[C@@H]3c12,5,1,1,3.0834999,74.220001,324.28799
MEGx,MEGx1142,O(C)c1cc(CCCCC)c(C(O)=O)c(O)c1C\C=C(\C)/C,4,3,8,4.3403401,66.760002,306.40198
MEGx,MEGx1143,O1[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC\C=C(\C(O)(C)C)/C,11,7,8,-3.0150001,178.53,424.44299
MEGx,MEGx1144,OC(=O)CCCC[C@@H](O)\C=C/[C@@H](O)[C@H](O)CCCCCCCC,5,5,15,3.0209,97.989998,330.465
MEGx,MEGx1145,OC(=O)CCCC[C@@H](O)C[C@@H](O)\C=C/C\C=C/CCCCC,4,4,14,3.8261001,77.760002,312.44998
MEGx,MEGx1146,O(c1ccc(cc1OC)C(O)=O)c1ccc(cc1OC)[C@@H](O)[C@H](O)CO,7,5,8,1.6763999,125.68,364.35001
MEGx,MEGx1147,OC(=O)CCC[C@H](O)CC[C@@H](O)\C=C/C\C=C/CCCCC,4,4,14,3.8261001,77.760002,312.44998
MEGx,MEGx1148,o1c2c(c(c1)COC(=O)C)c(c1c(cccc1C)c2OC)C=O,3,0,5,4.0450201,65.739998,312.32098
MEGx,MEGx1149,O1c2c(C(=O)C(OC)=C1c1cc(O)c(O)cc1)c(O)c(OC)c(OC)c2,7,3,4,2.4109001,114.68,360.31799
MEGx,MEGx1150,Oc1ccc(cc1)\C=C\[C@](CC[C@@H](O)C(C)=C)(C=C)C,2,2,7,4.3148999,40.459999,272.388
MEGx,MEGx1151,O1c2c(C(=O)C(OC)=C1c1cc(O)c(OC)cc1)c(O)c(OC)c(O)c2,7,3,4,2.4109001,114.68,360.31799
MEGx,MEGx1152,O1c2c(C(=O)C(OC)=C1c1cc(OC)c(O)cc1)c(O)c(OC)c(O)c2,7,3,4,2.4109001,114.68,360.31799
MEGx,MEGx1153,O1c2c(C(=O)c3c1cccc3O)c(OC)c1c(O[C@H]3OC=C[C@@]13O)c2,6,2,1,2.4990001,94.449997,340.28699
MEGx,MEGx1154,OC(=O)\C=C(\C=C(\C[C@H](\C=C\CC[C@@H](O)[C@H](C(O)=O)CO)C)/C)/C,6,6,11,2.3801999,115.06,340.41599
MEGx,MEGx1155,OC(=O)CCCCCCC[C@@H](O)[C@H](O)\C=C\[C@H](O)C\C=C/CC,5,5,14,2.7969,97.989998,328.44901
MEGx,MEGx1156,OC(=O)CCCCCCC[C@@H](O)[C@@H](O)[C@H](O)\C=C/CCCCC,5,5,15,3.0209,97.989998,330.465
MEGx,MEGx1157,Oc1c2N=C/3N([C@H](C(C)C)C(=O)N\C\3=C/C(C)C)C(=O)c2ccc1,4,2,2,2.5723,82,327.384
MEGx,MEGx1158,Oc1cc(ccc1O)C[C@H](NC(=O)\C=C\c1cc(O)c(O)cc1)C(O)=O,7,7,7,1.33427,147.32001,359.33398
MEGx,MEGx1159,O1c2c(C(=O)c3c1cccc3O)c(OC)cc(O)c2[C@@H]([C@@H](O)CO)CO,7,5,5,0.87220001,136.67999,362.33398
MEGx,MEGx1160,O(C(=O)\C=C\C(=C\C[C@@H](O)\C(=C\CC[C@H]([C@H](O)C)C)\C)\C)C,3,2,10,3.1563001,66.760002,310.43399
MEGx,MEGx1161,O1[C@H](CO)[C@@H](O)[C@H]2OC[C@H](CO[C@H]2[C@H]1OC(=O)CCCCC(C)C)C(O)=O,8,4,9,0.3089,131.75,390.42899
MEGx,MEGx1162,O1C[C@]1(COC(=O)C(C)C)c1ccc(cc1OC(=O)C(C)C)C,3,0,8,3.2926199,65.129997,320.38498
MEGx,MEGx1163,o1c2nc3c(CC[C@@H](O)[C@@]3(OC)C\C=C(\C)/C)c(OC)c2cc1,4,1,4,3.6529701,64.720001,317.38498
MEGx,MEGx1164,OC(=O)\C=C(\C=C(\C[C@@](O)(CCCC[C@@H](O)[C@H](C(O)=O)CO)C)/C)/C,7,7,12,1.7191,135.28999,358.431
MEGx,MEGx1165,Oc1cc(ccc1O)[C@@H]1c2cc(O)c(O)cc2C=C(C(O)=O)[C@@H]1C(O)=O,8,8,3,1.8233,155.52,358.302
MEGx,MEGx1166,O1[C@H](\C=C\[C@H](O)C)[C@H](Nc2ccc(cc2)\C=C\C(=O)C)CC1=O,3,2,6,2.3218,75.629997,315.36899
MEGx,MEGx1167,OC(=O)\C=C(\C=C(\C[C@@H](CCCC[C@@H](O)[C@H](C(O)=O)CO)C)/C)/C,6,6,12,2.6041999,115.06,342.43201
MEGx,MEGx1168,OC(=O)\C=C(\C[C@@H](C[C@@H](CCCC[C@@H](O)[C@H](C(O)=O)CO)C)C)/C,6,6,13,2.6840999,115.06,344.448
MEGx,MEGx1169,O1c2c(C(=O)C=C1CCCCCCC(O)=O)c(OC)cc(OC)c2,5,2,9,3.5880001,82.059998,334.36798
MEGx,MEGx1170,O1[C@H](CC[C@@H]1C[C@@H](O)\C=C/C\C=C/CCCCCO)CC(O)=O,5,4,12,2.8148999,86.989998,326.43298
MEGx,MEGx1171,O1[C@H](C)[C@H](CC\C=C(\C)/[C@@H](OC)\C=C\[C@@](O)(\C=C\C1=O)C)C,3,1,1,3.1726999,55.759998,308.418
MEGx,MEGx1172,Oc1cc(ccc1O)\C=C\C(O[C@H](Cc1ccc(O)cc1)C(O)=O)=O,6,5,7,2.05567,124.29,344.319
MEGx,MEGx1173,O(Cc1ccccc1NC(=O)CC[C@@H](N)C(O)=O)C(=O)C(O)([C@@H](O)C)[C@@H](O)C,8,7,12,-0.38049999,179.41,398.41199
MEGx,MEGx1174,Oc1cc(ccc1O)C[C@H](OC(=O)\C=C\c1cc(O)c(O)cc1)C(O)=O,7,6,7,1.76127,144.52,360.31799
MEGx,MEGx1175,O1c2c(C[C@@H]1C(C)=C)c(OC)cc(CCCCC)c2C(O)=O,4,2,7,4.00564,55.759998,304.38599
MEGx,MEGx1176,O1c2c(O[C@@H](C(O)=O)[C@H]1c1cc(O)c(O)cc1)cc(cc2)\C=C\C(O)=O,8,6,4,2.2567999,133.52,358.302
MEGx,MEGx1177,O1[C@@H](Cc2c(c(O)c(CCCC)c(O)c2)C1=O)CC\C=C\C,3,2,6,3.87814,66.760002,304.38599
MEGx,MEGx1178,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H]1Oc1cc(OC)c(O)cc1,12,7,7,-2.9556,187.75999,434.39398
MEGx,MEGx1179,O1[C@H](CO)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1CC[C@H](CC(O)=O)[C@H]1C\C=C/CC,8,6,8,0.0287,136.67999,374.42999
MEGx,MEGx1180,O1[C@@H](C[C@@H](O)CC1=O)CC[C@H]1[C@H]2[C@H](CCCC2)C=C[C@H]1C,2,1,3,3.4616001,46.529999,292.41901
MEGx,MEGx1181,O1[C@@H](C\C=C\[C@@H](O)[C@H](O)CC\C=C\c2c(C1=O)c(O)cc(O)c2)C,5,4,0,2.1182001,107.22,334.36798
MEGx,MEGx1182,Oc1cc(COC(=O)C(O)([C@H](O)C)[C@H](O)C)c(NC(=O)CC[C@@H](N)C(O)=O)cc1,9,8,12,-0.6749,199.64,414.41098
MEGx,MEGx1183,S(C[C@@H]1N(OC)C(=O)C2=C1O[C@H](CCCCC)[C@](O)(C)[C@@H]2O)C[C@H](O)C(O)=O,8,5,10,0.28240001,136.75999,419.495
MEGx,MEGx1184,O1[C@@H](CCC[C@H](O)CCC\C=C\c2c(C1=O)c(O)cc(O)c2)C,4,3,0,3.3714001,86.989998,320.38498
MEGx,MEGx1185,O1[C@@H](CCCC(=O)CCC\C=C\c2c(C1=O)c(O)cc(O)c2)C,4,2,0,3.5796001,83.830002,318.36899
MEGx,MEGx1186,O1c2c(C(=O)C=C1C[C@H](O)CCCCC(O)=O)c(OC)cc(OC)c2,6,3,9,2.5588,102.29,350.367
MEGx,MEGx1187,O1[C@@]2(OC)C(C[C@@H]3[C@](C2)(CC[C@@H](OC(=O)C)C3=C)C)=C(C)C1=O,3,0,3,2.9003999,61.830002,320.38498
MEGx,MEGx1188,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc1ccc(cc1)COC(=O)[C@H](O)C(O)(C)C,9,6,8,-1.6933,166.14,402.396
MEGx,MEGx1189,O1Cc2c([C@@]34[C@H](N(C[C@]13O)C)C[C@@H](OC)C=C4)cc1OCOc1c2,6,1,1,1.4272,60.389999,331.36798
MEGx,MEGx1190,O1c2c(cc(cc2)C(=O)C)C[C@@H]1C(COC(=O)CC(C)C)=C,3,0,7,3.3381701,52.599998,302.37
MEGx,MEGx1191,O1c2c(C(=O)[C@H](OC(=O)C)[C@H]1c1cc(O)c(O)cc1)c(O)cc(OC)c2,7,3,4,2.1556001,122.52,360.31799
MEGx,MEGx1192,O(C)c1cc2CN3[C@H]4[C@H](c2cc1OC)[C@H](O)[C@@H](OC)C=C4CC3,5,1,3,1.9576,51.16,317.38498
MEGx,MEGx1193,O=C(\C=C\CCc1ccccc1)CCc1ccccc1,1,0,7,4.3772402,17.07,264.36798
MEGx,MEGx1194,O1[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC[C@H](C(O)(C)C)CC,11,7,10,-2.5450001,178.53,440.48599
MEGx,MEGx1195,O[C@]1([C@@H]2CC[C@]34[C@@H](CC[C@H](C3)[C@@H](C4)CO)[C@@]2(CCC1)C)C,2,2,1,3.7525001,40.459999,292.46298
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MEGx,MEGx1197,O(C)c1ccc(cc1)\C=C\C(=O)\C=C\c1ccc(OC)cc1,3,0,6,3.9995,35.529999,294.35001
MEGx,MEGx1198,Oc1cc(cc(O)c1)CCCCCCCCCCCCC,2,2,12,5.9512701,40.459999,292.46298
MEGx,MEGx1199,o1c2c(c3c1cc(cc3O)C)c(C)c(C\C=C(\C)/C)c(O)c2,2,2,2,5.1227102,53.599998,296.366
MEGx,MEGx1200,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC[C@@H]1C[C@@H](O)CC(C)(C)[C@@H]1CC[C@H](O)C,8,6,7,-0.62279999,139.84,392.48898
MEGx,MEGx1201,O(C(=O)CCCCCCC\C=C/CCCCCCCC)C,1,0,16,6.1968999,26.299999,296.495
MEGx,MEGx1202,Oc1ccc(cc1)CCC(=O)CCCCc1ccc(O)cc1,3,2,8,4.0124402,57.529999,298.38199
MEGx,MEGx1203,O=C1N\C(=C/c2c3c([nH]c2C(C=C)(C)C)cccc3)\C(=O)NC1=C,2,3,3,2.7321,73.989998,321.38
MEGx,MEGx1204,O=C1[C@@H]2CC[C@@H]3[C@@](C1)(CC[C@H]1[C@](CCC[C@]13C)(C(O)=O)C)C2,3,2,1,4.053,54.369999,304.42999
MEGx,MEGx1205,O[C@H]([C@H]1[N@@]2C[C@@H]([C@H](C1)CC2)C=C)c1c2c(ncc1)cccc2,3,1,3,3.2600999,36.360001,294.39798
MEGx,MEGx1206,Oc1ccc(cc1)\C=C\C(=O)\C=C(/O)\C=C\c1ccc(O)cc1,4,4,5,3.8354001,77.760002,308.33298
MEGx,MEGx1207,O(C(=O)CCCCCCC\C=C/C\C=C/CCCCC)C,1,0,15,5.9728999,26.299999,294.479
MEGx,MEGx1208,Oc1ccc(cc1)CCC(=O)\C=C\CCc1ccc(O)cc1,3,2,7,3.78844,57.529999,296.366
MEGx,MEGx1209,O1[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)NCCCC1=O,4,3,4,0.88990003,113.6,383.48898
MEGx,MEGx1210,Oc1ccc(cc1)CC\C=C\C(=O)CCc1ccccc1,2,1,7,4.08284,37.299999,280.367
MEGx,MEGx1211,O=C1N2C(=Nc3c1cccc3)CC[C@H]1NC(=O)c3c(N=C12)cccc3,4,1,0,2.8083999,74.129997,330.34698
MEGx,MEGx1212,O=C(CCc1ccccc1)C[C@@H](O)CCc1ccccc1,2,1,8,3.5720401,37.299999,282.383
MEGx,MEGx1213,O1[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCc1ccccc1,10,6,6,-1.8787,158.3,416.423
MEGx,MEGx1214,O1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCc1ccccc1,11,7,7,-2.9063001,178.53,432.422
MEGx,MEGx1215,O=C/1N[C@@H](C)C(=O)N\C\1=C/c1c2c([nH]c1C(C=C)(C)C)cccc2,2,3,3,2.6069,73.989998,323.396
MEGx,MEGx1216,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H]1OCCc1ccccc1,10,6,8,-2.4895301,158.3,416.423
MEGx,MEGx1217,O(C(=O)CCCCCCCCCCCCCCC)C[C@H](O)CO,3,2,18,4.3641,66.760002,330.509
MEGx,MEGx1218,Oc1c(C=O)c(cc(O)c1C)CC(=O)\C=C\C(=C\[C@H](CC)C)\C,4,2,7,3.87889,74.599998,316.397
MEGx,MEGx1219,O1[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCc1ccccc1,10,6,8,-2.4895301,158.3,416.423
MEGx,MEGx1220,O(C)c1c(C(=O)\C=C\c2ccccc2)c(O)c(OC)c(OC)c1OC,6,1,7,3.3227,74.220001,344.36301
MEGx,MEGx1221,O=C1N2[C@@H](N(c3c1cccc3)C)[C@@H]1Nc3c([C@H]1CC2)cccc3,1,1,0,2.8863001,35.580002,305.38098
MEGx,MEGx1222,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OCCc1ccccc1,10,6,7,-2.4911301,158.3,416.423
MEGx,MEGx1223,O1[C@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OCCc1ccccc1,10,6,7,-2.4911301,158.3,416.423
MEGx,MEGx1224,Oc1ccc(cc1)CCCCC(=O)\C=C\c1ccc(O)cc1,3,2,7,4.09307,57.529999,296.366
MEGx,MEGx1225,Oc1c(C=O)c(CCCCCCC)c(O)cc1C\C=C(\C)/C,3,2,9,4.9318399,57.529999,304.42999
MEGx,MEGx1226,O1c2c(c(OC)c(OC)cc2)C(=O)C=C1c1c(OC)cccc1OC,5,0,5,3.3371999,63.220001,342.34698
MEGx,MEGx1227,Oc1cc(ccc1O)CCC(=O)\C=C\CCc1cc(O)c(O)cc1,5,4,7,3.19964,97.989998,328.36398
MEGx,MEGx1228,Oc1cc(ccc1O)CCC(=O)\C=C\CCc1ccc(O)cc1,4,3,7,3.49404,77.760002,312.36499
MEGx,MEGx1229,Oc1ccc(cc1)CCCC[C@@H](O)CCc1ccc(O)cc1,3,3,8,3.80424,60.689999,300.39798
MEGx,MEGx1230,O[C@]1([C@@H]2CC[C@]34[C@@H](CC[C@H](C3)[C@@H](C4)C(O)=O)[C@@]2(CCC1)C)C,3,3,1,3.8448,57.529999,306.44598
MEGx,MEGx1231,O1[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H](CCCCC)C=C,10,6,11,-1.5973001,158.3,422.47098
MEGx,MEGx1232,Oc1ccc(cc1)CC[C@@H](O)C[C@H](O)CCc1ccc(O)cc1,4,4,8,2.7750399,80.919998,316.397
MEGx,MEGx1233,O(C)c1cc2C[C@@H](C)[C@@H](C)[C@@H](c2cc1O)c1cc(O)c(O)cc1,4,3,2,3.7721701,69.919998,314.38098
MEGx,MEGx1234,O1[C@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H](C#N)c1ccccc1,11,6,7,-2.3734159,182.09,427.40598
MEGx,MEGx1235,O(C)c1cc2C[C@@H](C)[C@@H](C)[C@@H](c2cc1O)c1ccc(O)cc1,3,2,2,4.0665698,49.689999,298.38199
MEGx,MEGx1236,O1c2cc(ccc2OC1)\C=C\CCCCCCCCCC,2,0,10,5.9593,18.459999,288.431
MEGx,MEGx1237,o1c2c(cc(cc2)\C=C\C)c(C)c1-c1cc(OC)c(O)cc1,2,1,3,5.15552,42.599998,294.35001
MEGx,MEGx1238,O(C)c1cc(ccc1O)C[C@H]([C@@H](Cc1cc(O)c(O)cc1)C)C,4,3,6,3.8693399,69.919998,316.397
MEGx,MEGx1239,Oc1cc(ccc1O)CCC(=O)CCCCc1cc(O)c(O)cc1,5,4,8,3.42364,97.989998,330.38
MEGx,MEGx1240,Oc1cc(ccc1O)CCC(=O)CCCCc1ccc(O)cc1,4,3,8,3.71804,77.760002,314.38098
MEGx,MEGx1241,O1[C@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[C@H](CCCCC)C=C,10,6,10,-1.5989,158.3,422.47098
MEGx,MEGx1242,O1c2c(c(OC)c(OC)c(OC)c2)C(=O)C=C1c1ccc(OC)cc1,5,0,5,3.3371999,63.220001,342.34698
MEGx,MEGx1243,Clc1c(O)c(Cl)c2Oc3c(OC(=O)c2c1C)c(C)c(O)c(Cl)c3/C(=C\C)/C,3,2,1,6.4229398,75.989998,429.68298
MEGx,MEGx1244,Clc1c(O)c(c2OC(=O)c3c(Oc2c1/C(=C\C)/C)cc(O)c(Cl)c3C)C,3,2,1,5.7695398,75.989998,395.23798
MEGx,MEGx1245,O([C@H](CCCCCCCCCCCC#C)C[C@@H](O)CO)C(=O)C,3,2,17,3.5857079,66.760002,326.47699
MEGx,MEGx1246,O=C(\C=C\c1ccccc1)C[C@H](O)CCc1ccccc1,2,1,7,3.6526699,37.299999,280.367
MEGx,MEGx1247,o1c2c(cc1\C=C\C=C\C)c(C=O)c(O)c(c2)C\C=C(\C)/C,2,1,5,5.0488701,50.439999,296.366
MEGx,MEGx1248,Clc1c(c2c(Oc3c(OC2=O)c(C)c(O)cc3/C(=C\C)/C)cc1O)C,3,2,1,5.1161399,75.989998,360.793
MEGx,MEGx1249,O(C(=O)C)C[C@H](O)C[C@H](O)CCCCCCCCCCCC#C,3,2,17,3.5857079,66.760002,326.47699
MEGx,MEGx1250,Clc1ccc2Oc3c(C(=O)c2c1OC)c(OC)c1[C@H]2[C@@H](OC=C2)Oc1c3,5,0,2,4.0398998,63.220001,372.75998
MEGx,MEGx1251,O1c2cc(ccc2OC1)\C=C\CCCCC(=O)N1CCCCC1,3,0,7,4.0014,38.77,315.41299
MEGx,MEGx1252,O(C(=O)C)C[C@H](O)C[C@H](O)CCCCCCCCCCCCC,3,2,17,4.3625002,66.760002,330.509
MEGx,MEGx1253,O1c2c(Oc3c(c(cc(O)c3)C)C1=O)c(cc(O)c2C)/C(=C\C)/C,3,2,1,4.4627399,75.989998,326.34799
MEGx,MEGx1254,Oc1ccc(cc1)CCC(=O)C[C@H](O)CCc1ccc(O)cc1,4,3,8,2.9832399,77.760002,314.38098
MEGx,MEGx1255,O(C)c1cc(OC)cc(O)c1C(=O)CCc1cc(OC)c(OC)cc1,6,1,8,3.24207,74.220001,346.379
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MEGx,MEGx1258,Oc1c2c(ccc1)C(=O)c1c3c(C[C@@H](CC3=O)C)ccc1C2=O,4,1,0,2.93257,71.440002,306.31699
MEGx,MEGx1259,Oc1cc(cc(O)c1)CC(=O)CCCCCCCCC[C@H](O)C,4,3,12,4.1010699,77.760002,322.44501
MEGx,MEGx1260,O1c2c(C=CC1(C)C)c(O)c1c(OC(=O)C=C1)c2C(C=C)(C)C,3,1,2,3.9721999,55.759998,312.36499
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MEGx,MEGx1262,Oc1ccc(cc1)\C=C\C(=O)N[C@H](CC[n+]1cc(ccc1)C(=O)[O-])C(O)=O,4,4,9,-0.0175,130.64,370.36099
MEGx,MEGx1263,O1c2c(c(O)c(OC)c(OC)c2OC)C(=O)C=C1c1c(OC)cccc1O,7,2,5,2.7484,103.68,374.345
MEGx,MEGx1264,O(C)c1c2-c3cc(OC)c(O)cc3C[C@H]3NCCc(cc1OC)c23,5,2,3,2.9233401,59.950001,327.38
MEGx,MEGx1265,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H]1OCCc1ccc(O)cc1,11,7,8,-2.7839301,178.53,432.422
MEGx,MEGx1266,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1CC(C)(C)C(=C=CC(=O)C)[C@](O)(C1)C,8,5,4,-0.58700001,136.67999,386.44098
MEGx,MEGx1267,O1[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCc1ccc(O)cc1,11,7,8,-2.7839301,178.53,432.422
MEGx,MEGx1268,O=C1N[C@@H](C)C(=O)N[C@H]1Cc1c2c([nH]c1C(C=C)(C)C)cccc2,2,3,4,2.1770699,73.989998,325.41199
MEGx,MEGx1269,O(C)c1cc(ccc1O)CCCOC(=O)CCc1ccc(O)cc1,4,2,9,3.2149401,75.989998,330.38
MEGx,MEGx1270,O(c1cc(C)c(C[C@@H](O)C(O)(C)C)c(O)c1)c1cc(cc(O)c1)C,4,4,5,3.18121,90.150002,332.396
MEGx,MEGx1271,O1c2cc(OC\C=C(\CC\C=C(\C)/C)/C)ccc2C=CC1=O,2,0,6,4.6903,35.529999,298.38199
MEGx,MEGx1272,O1c2c(C(=O)C(OC)=C1c1ccc(OC)cc1)c(OC)c1OCOc1c2,6,0,4,3.0228,72.449997,356.32999
MEGx,MEGx1273,O1c2cc(OC\C=C(\C\C=C\C(O)(C)C)/C)ccc2C=CC1=O,3,1,6,3.6610999,55.759998,314.38098
MEGx,MEGx1274,Oc1cc(ccc1O)CC[C@@H](O)C[C@H](O)CCc1ccc(O)cc1,5,5,8,2.4806399,101.15,332.396
MEGx,MEGx1275,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@]1(C[C@H](O)CC(C)(C)C1=C=CC(=O)C)C,8,5,4,-0.58700001,136.67999,386.44098
MEGx,MEGx1276,O(C)c1cc(ccc1O)CCC(=O)\C=C\CCCCCCC,3,1,11,4.81917,46.529999,304.42999
MEGx,MEGx1277,O(C)c1cc2C[C@@H](CO)[C@H](CO)[C@H](c2cc1O)c1cc(O)c(O)cc1,6,5,4,1.71697,110.38,346.379
MEGx,MEGx1278,OC(=O)c1ccccc1NC(=O)[C@@H]1N(CCC1)C(=O)c1ccc([N+](=O)[O-])cc1,4,3,7,2.5362999,132.53,383.35999
MEGx,MEGx1279,O([C@@H](\C=C\C=C\C#CC#C\C=C\CO)CCO)C(=O)CC(C)C,3,2,12,1.994416,66.760002,316.397
MEGx,MEGx1280,O(C(=O)C)C[C@H](O)C[C@H](O)CCCCCCCCCCCC=C,3,2,17,4.1385002,66.760002,328.49298
MEGx,MEGx1281,O(C)c1cc(cc(C(O)=O)c1C1=C(O)C(=O)c2c(cccc2O)C1=O)C,7,5,3,2.7557199,121.13,354.314
MEGx,MEGx1282,O=C1n2c3c(c4CCN5[C@@H](c24)[C@@](C1)(CCC5)CC)cccc3,2,0,1,3.87007,25.24,294.39798
MEGx,MEGx1283,O([C@H](CCCCCCCCCCCC=C)C[C@@H](O)CO)C(=O)C,3,2,17,4.1385002,66.760002,328.49298
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MEGx,MEGx1852,O1c2cc(ccc2OC1)\C=C\CCCC\C=C\C=C\C(=O)N1CCCCC1,3,0,9,5.1138,38.77,367.48898
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MEGx,MEGx1855,O1c2cc(ccc2OC1)\C=C\CCCCCC\C=C\C(=O)N1CCCCC1,3,0,10,5.3378,38.77,369.505
MEGx,MEGx1856,O1c2c(OC1)cc1c(-c3c(cc(OC)c(OC)c3OC)C[C@@H](C)[C@@H](C1)C)c2OC,6,0,4,4.4874401,55.380001,400.47098
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MEGx,MEGx1862,O(C)C1=C[C@]2([C@@]3(N([C@H](C(C)C)C(=O)N3)C1=O)N(OC)c1c2cccc1)C(C=C)(C)C,4,1,5,2.6987,71.110001,411.50198
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MEGx,MEGx1865,OC1=C[C@@]2([C@@]3(N(\C(=C/c4[nH]cnc4)\C(=O)N3)C1=O)N(OC)c1c2cccc1)C(C=C)(C)C,6,4,4,2.3499,110.79,433.46799
MEGx,MEGx1866,O1c2c(C(=O)c3cc(OC\C=C(\CC\C=C(\C)/C)/C)ccc13)c(O)cc(O)c2,4,2,6,5.506,75.989998,380.44
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MEGx,MEGx1868,O1c2c(C=C[C@]1(CC\C=C(\C)/C)C)c1[nH]c3c(c1cc2C)cccc3,1,1,3,6.5402198,25.02,331.45898
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MEGx,MEGx1870,O(C(=O)C)C/C(=C\C(OC)=O)/CC[C@H]1[C@]2([C@@H](CCC1=C)C(CCC2)(C)C)C,2,0,8,5.2279,52.599998,376.53699
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MEGx,MEGx1883,O1[C@@]2([C@H]3N(c4c2cccc4)C(=O)C(N3O)(C)C)C[C@@H](N2C=Nc3c(cccc3)C2=O)C1=O,6,1,1,2.4807999,102.75,432.436
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MEGx,MEGx1887,Clc1c(C)c(C=O)c(O)c(C\C=C(\[C@H](O)C[C@@]2(C)[C@@H](C)C(=O)CC[C@H]2C)/C)c1O,5,3,6,4.7532902,94.830002,422.94897
MEGx,MEGx1888,Oc1c(C=O)c(cc(O)c1C\C=C(\[C@H](O)C[C@]1(C)[C@@H](C)C(=O)CC[C@H]1C)/C)C,5,3,6,4.0998902,94.830002,388.504
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MEGx,MEGx1895,Oc1c(C\C=C(\C)/C)c(cc(O)c1C\C=C(\C)/C)CCc1ccccc1,2,2,7,5.90028,40.459999,350.50198
MEGx,MEGx1896,O=C1C=C(Nc2c1cc(cc2C\C=C(\C)/C)C\C=C(\C)/C)C(C=C)(C)C,1,1,6,6.4082398,29.1,349.51801
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MEGx,MEGx1898,Oc1cc(cc(O)c1)CCCCCCC\C=C/CCCc1cc(O)cc(O)c1,4,4,12,5.9711399,80.919998,384.51599
MEGx,MEGx1899,P(OCC[N+](C)(C)C)(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC)(=O)[O-],4,1,24,3.5093999,99.129997,495.638
MEGx,MEGx1900,O=C(NCC(C)C)\C=C\C=C\CCCCCCCC\C=C/CCCCC,1,1,18,7.1283002,29.1,361.61398
MEGx,MEGx1901,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1[C@H](O)[C@H](O[C@@H](OCc2ccccc2)[C@@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O)CO,15,9,10,-4.4414001,237.45,564.53699
MEGx,MEGx1902,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1[C@H](O)[C@H](O[C@@H](OCc2ccccc2)[C@@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)CO,15,9,9,-4.4429998,237.45,564.53699
MEGx,MEGx1903,O1c2c(C(=O)c3c1c(C\C=C(\C)/C)c(OC)c(O)c3)c(O)cc(O)c2C\C=C(\C)/C,5,3,5,5.1660399,96.220001,410.466
MEGx,MEGx1904,O([C@@H](\C=C(\CC\C=C(\C)/C)/C)C\C(=C\[C@H](OC(=O)C)C[C@@](O)(C=C)C)\C)C(=O)C,3,1,14,5.2059999,72.830002,406.56299
MEGx,MEGx1905,O1c2c(OC1)cc(cc2OC)C/C(/N(C(=O)C)CC(=O)Cc1ccccc1)=C/NC(=O)C,6,1,11,2.60414,94.169998,438.47998
MEGx,MEGx1906,Oc1cccc(CCCCCCC\C=C/CCCCCCCC)c1C(O)=O,3,3,16,7.2802701,57.529999,374.565
MEGx,MEGx1907,O(C)c1c(OC)c2-c3c(cc(OC)c(OC)c3OC)C[C@H](C)[C@@H](Cc2cc1OC)C,6,0,6,4.7759399,55.380001,416.51398
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MEGx,MEGx1912,O1[C@H]([C@@]12N(C)C(=O)c1c(N3C2=Nc2c(cccc2)C3=O)cccc1)c1ccccc1,4,0,1,4.0258999,65.510002,395.418
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MEGx,MEGx1914,O1c2cc(ccc2OC1)\C=C\CCCCCC\C=C\C=C\C(=O)NCC(C)C,3,1,13,5.6536999,47.560001,383.53198
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MEGx,MEGx1919,O1c2c(C=CC1(C)C)c1OC(=O)C=C(c1c(O)c2C(=O)C(C)C)c1ccccc1,4,1,3,4.5830898,72.830002,390.435
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MEGx,MEGx1923,O(c1c(cc(cc1O)C)\C=C\C(=O)C)c1ccc([C@H](O)CC(C)C)c(OC)c1C(O)=O,6,4,9,4.9769201,113.29,428.48099
MEGx,MEGx1924,O1c2c(OC1)cc1c([C@H]([C@@H](COC)[C@@H](C1)COC)c1cc(OC)c(OC)cc1)c2OC,7,0,8,3.6542699,64.610001,430.49698
MEGx,MEGx1925,O(C)c1c(OC)c2-c3c(cc(OC)c(OC)c3OC)C[C@H](C)[C@@](O)(Cc2cc1OC)C,7,1,6,3.8908401,75.610001,432.513
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MEGx,MEGx1936,O1c2c(C=C(C(C=C)(C)C)C1=O)c(O)c1c(OC(C=C1)(C)C)c2C(C=C)(C)C,3,1,4,5.5545998,55.759998,380.48398
MEGx,MEGx1937,O1C[C@@]12CCC[C@H]1[C@]2(COC(=O)C)[C@@H](OC(=O)C)C[C@@H](C)[C@]1(C)[C@@H]1O[C@H]2OC=C[C@@H]2C1,5,0,6,3.3578999,83.589996,434.52899
MEGx,MEGx1938,O[C@@H]1CC[C@]2([C@@H](CCC(=C)[C@H]2CC[C@H](CCOC(=O)CCC(O)=O)C)C1(C)C)C,4,3,10,4.9703999,83.830002,408.57898
MEGx,MEGx1939,O=C\1[C@H](NC(=O)/C/1=C(\O)/[C@]1([C@H]2[C@H](C[C@@H](CC2)C)C=C[C@H]1\C=C\C=C\C)C)[C@H](O)C,4,4,4,3.6238,86.629997,399.53101
MEGx,MEGx1940,O1[C@H]2[C@@H]3[C@@H](CC(=O)[C@]45[C@@H]([C@H](C)C(=C[C@H]34)C)[C@@H](NC5=O)CC(C)C)[C@@]1(CC[C@H]2O)C,4,2,2,2.8631001,75.629997,401.547
MEGx,MEGx1941,O=C\1[C@@]23[C@@H]([C@@H](C)C(=C[C@H]2\C=C(/CC[C@@H](O)[C@H](O)\C=C/1)\C)C)[C@H](NC3=O)CC(C)C,4,3,2,2.9329,86.629997,401.547
MEGx,MEGx1942,OC=1C(C)(C)C(=O)C(C)(C)C(=O)C=1[C@H](C(C)C)c1c(O)c(C(=O)C(C)C)c(O)cc1O,7,5,5,4.3979998,132.13,432.513
MEGx,MEGx1943,O1[C@H]2C[C@]3([C@@H]([C@@](O)(C[C@@H]3OC(=O)C)C(C)C)[C@@H](OC(=O)c3ccc(O)cc3)C[C@@]12C)C,5,2,6,3.2139001,105.59,432.513
MEGx,MEGx1944,O=C1N2[C@H](N(O)C1(C)C)[C@](O)(c1c2cccc1)C[C@@H](N1C=Nc2c(cccc2)C1=O)C(OC)=O,7,2,5,2.0892999,122.98,464.478
MEGx,MEGx1945,O1C[C@H]2[C@H](CO[C@H]2c2cc(OC)c(OC)c(OC)c2)[C@@H]1c1cc(OC)c(OC)c(OC)c1,8,0,8,4.0043998,73.839996,446.496
MEGx,MEGx1946,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O[C@@H]2OC[C@](O)(COC(=O)c3ccc(O)cc3)[C@H]2O)[C@@H]1Oc1ccc(O)cc1,12,7,9,-1.3939,204.83,524.47498
MEGx,MEGx1947,O1[C@H]2[C@@H]1[C@H](O)[C@H](O)CC\C(=C/[C@H]1[C@@]3([C@H]([C@H](C)C(=C1)C)[C@@H](NC3=O)CC(C)C)C2=O)\C,5,3,2,2.1441,99.160004,417.54599
MEGx,MEGx1948,O1[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H](CC[C@@H]1C(CC(=O)C=C1C)(C)C)C,11,6,8,-1.0036,175.37,504.573
MEGx,MEGx1949,O1c2cc(OC\C=C(\CC\C=C(\CC[C@H](O)C(O)(C)C)/C)/C)ccc2C=CC1=O,4,2,10,4.5823998,75.989998,400.51498
MEGx,MEGx1950,O1C(=O)C(C)=C(OC)C(C)=C1/C(=C/C(=C/C(=C\[C@@]1(O[C@H](C)[C@@]2(O[C@H]12)C)C)\C)/C)/C,4,0,5,4.9113998,57.290001,400.51498
MEGx,MEGx1951,O1[C@@H]2[C@H](O)[C@@H](C(C)C)[C@H](OC(=O)\C=C\c3ccccc3)C[C@]3(O[C@@H]3CC[C@]12C)C,4,1,5,3.7435999,71.589996,400.51498
MEGx,MEGx1952,O1c2cc(OC\C=C(\CC\C=C(\CC[C@@H](OO)C(C)=C)/C)/C)ccc2C=CC1=O,4,1,11,5.3192,64.989998,398.49899
MEGx,MEGx1953,O1C(=O)C(C)=C(OC)C(C)=C1[C@@](O)(\C=C(\[C@@H](O)\C(=C\[C@]1(O[C@H](C)[C@@]2(O[C@H]12)C)C)\C)/C)C,6,2,6,3.0769999,97.75,434.52899
MEGx,MEGx1954,O=C1N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CC1,9,6,0,0.073299997,208.92,572.65997
MEGx,MEGx1955,O=C(N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN)CCC(=O)NCCCCCN(O)C(=O)C,9,6,28,0.92210001,205.84,560.69299
MEGx,MEGx1956,Oc1cc(cc(O)c1)CCCCCCCCCCCCCCCCCCC,2,2,18,8.2918701,40.459999,376.625
MEGx,MEGx1957,O(C)c1c(C\C=C(\C)/C)c(O)c2c(N(c3c(cccc3O)C2=O)C)c1C\C=C(\C)/C,4,2,5,5.4360399,70,407.50998
MEGx,MEGx1958,OC(=O)CCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)C,10,7,28,1.048,217.12,575.65997
MEGx,MEGx1959,OC(=O)[C@H](O)[C@H](O)\C(=C\[C@H]([C@@H](O)\C(=C\[C@H]([C@@H](O)\C(=C\[C@H]([C@@H](O)\C(=C\C)\C)C)\C)C)\C)C)\C,7,7,12,2.5889001,138.45,454.604
MEGx,MEGx1960,Oc1cc(cc(O)c1)CCCCCCCCC\C=C/CCCCCCCC,2,2,17,8.0678701,40.459999,374.60898
MEGx,MEGx1961,Cl[C@@H]1CN2[C@@H]([C@H]1Cl)C(=O)N[C@H](CC)C(=O)N[C@H](CO)C(=O)N[C@H](CC(=O)N[C@H](CC)C2=O)c1ccccc1,6,5,4,0.035399999,156.94,570.474
MEGx,MEGx1962,O=C1C=C(N(c2c1cccc2)C)CCCCC\C=C/CCCCCCCC,1,0,13,7.4603,20.309999,367.577
MEGx,MEGx1963,O=C1C=C(N(c2c1cccc2)C)CCCCC\C=C/C\C=C/CCCCC,1,0,12,7.2363,20.309999,365.561
MEGx,MEGx1964,O=C1N2[C@@H](C[C@]3([C@@H]2Nc2c3cccc2)C(C=C)(C)C)C(=O)N[C@H]1Cc1ccccc1,2,2,4,3.23017,61.439999,401.50998
MEGx,MEGx1965,Cl[C@@H]1CN2[C@@H]([C@H]1Cl)C(=O)N[C@H](CC)C(=O)N[C@H](CO)C(=O)N[C@H](CC(=O)N[C@H]([C@H](O)C)C2=O)c1ccccc1,7,6,4,-0.99379998,177.17,586.47296
MEGx,MEGx1966,Cl[C@@H]1CN2[C@@H]([C@H]1Cl)C(=O)N[C@H]([C@H](O)C)C(=O)N[C@H](CO)C(=O)N[C@H](CC(=O)N[C@H](CC)C2=O)c1ccccc1,7,6,4,-0.99379998,177.17,586.47296
MEGx,MEGx1967,O(C)c1cc(cc(O)c1C\C=C(\CC\C=C(\C)/C)/C)CCc1ccccc1,2,1,9,6.4211102,29.459999,364.52899
MEGx,MEGx1968,O1C=C(C(=O)c2c1c(C\C=C(\C)/C)c(O)c(C\C=C(\C)/C)c2O)c1cc(O)c(O)cc1,5,4,5,5.14254,107.22,422.47699
MEGx,MEGx1969,O1C=C(C(=O)c2c1c(C\C=C(\C)/C)c(O)c(C\C=C(\C)/C)c2O)c1ccc(O)cc1,4,3,5,5.4369402,86.989998,406.478
MEGx,MEGx1970,O1C=C(C(=O)c2c1c(C\C=C(\C)/C)c(O)cc2O)c1cc(C\C=C(\C)/C)c(O)cc1,4,3,5,5.4369402,86.989998,406.478
MEGx,MEGx1971,O1C=C(c2ccc(O)cc2O)C(=O)c2c1c(C\C=C(\C)/C)c(O)c(C\C=C(\C)/C)c2O,5,4,5,5.14254,107.22,422.47699
MEGx,MEGx1972,O1C=C(c2ccc(O)cc2O)C(=O)c2c1c(C\C=C(\C)/C)c(O)c(c2)C\C=C(\C)/C,4,3,5,5.4369402,86.989998,406.478
MEGx,MEGx1973,O=C1[C@@H]2[C@@H](C[C@@]3([C@@H](CC=C2CO)[C@H](CC3)[C@H](/C=C\C=C(\C)/C)C)C)C(=C1)C,2,1,4,5.6513,37.299999,368.561
MEGx,MEGx1974,O1C=C(C(=O)c2c1c(C\C=C(\C)/C)c(O)cc2)c1cc(C\C=C(\C)/C)c(O)cc1,3,2,5,5.7313399,66.760002,390.479
MEGx,MEGx1975,O1c2cc(ccc2OC1)\C=C\CCCCCC\C=C\C=C\C(=O)N1CCCCC1,3,0,11,5.8940001,38.77,395.543
MEGx,MEGx1976,OC(=O)[C@H](NC(=O)CCCCCCCCCCCCC(C)C)Cc1ccccc1,3,3,18,6.1356702,66.400002,403.60699
MEGx,MEGx1977,Oc1c(C(=O)c2c(cc(cc2O)C(O)=O)C=O)c(O)ccc1C\C=C(\CC\C=C(\C)/C)/C,7,5,9,4.7802701,132.13,438.47598
MEGx,MEGx1978,Oc1c(C(O)=O)c(cc(O)c1C\C=C(\CC\C=C(\C)/C)/C)\C=C\c1ccccc1,4,4,8,6.20157,77.760002,392.495
MEGx,MEGx1979,Oc1c(C(=O)c2c(cc(cc2O)C=O)C(O)=O)c(O)ccc1C\C=C(\CC\C=C(\C)/C)/C,7,5,9,4.7802701,132.13,438.47598
MEGx,MEGx1980,O(C)c1c(O)c(C)c(nc1OC)C\C=C(\C\C=C\C(=C\[C@H]([C@@H](O)\C(=C\C)\C)C)\C)/C,4,2,10,5.4573898,71.809998,415.57401
MEGx,MEGx1981,Oc1c(C(O)=O)c(cc(O)c1C\C=C(/CC\C=C(\C)/C)\C)CCc1ccccc1,4,4,9,5.8163099,77.760002,394.51099
MEGx,MEGx1982,O1C=C(C(=O)c2c1cc(O)cc2)c1cc(C\C=C(\CC\C=C(\C)/C)/C)c(O)cc1,3,2,6,5.9491701,66.760002,390.479
MEGx,MEGx1983,O=C\1\C=C/[C@@](O)(C)[C@H](OC(=O)\C=C(\C)/C)\C=C/[C@](C\C=C/1\CO)(CC\C=C(\C)/C)C,4,2,7,4.3720002,83.830002,416.55798
MEGx,MEGx1984,OC(=O)[C@H](NC(=O)C[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)c1[nH]ccc1)CC)CO)c1ccccc1)CC,7,8,18,0.32269999,189.72,515.56702
MEGx,MEGx1985,O1c2c(C=CC1(C)C)c(O)c1c(OC=C(C1=O)c1cc(O)c(O)cc1)c2C\C=C(\C)/C,5,3,3,5.1124701,96.220001,420.461
MEGx,MEGx1986,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H](CCc1ccc(O)cc1)CCCCc1ccc(O)cc1,8,6,11,1.62844,139.84,462.539
MEGx,MEGx1987,O1c2c(C=CC1(C)C)c(O)c1c(OC=C(c3ccc(O)cc3O)C1=O)c2C\C=C(\C)/C,5,3,3,5.1124701,96.220001,420.461
MEGx,MEGx1988,O1c2c(C=CC1(C)C)c1OC=C(C(=O)c1c(O)c2C\C=C(\C)/C)c1cc(O)c(O)cc1,5,3,3,5.1124701,96.220001,420.461
MEGx,MEGx1989,O1c2c(C=CC1(C)C)c1OC=C(C(=O)c1c(O)c2C\C=C(\C)/C)c1ccc(O)cc1,4,2,3,5.4068699,75.989998,404.46198
MEGx,MEGx1990,O1c2c(C=CC1(C)C)c1OC=C(c3ccc(O)cc3O)C(=O)c1c(O)c2C\C=C(\C)/C,5,3,3,5.1124701,96.220001,420.461
MEGx,MEGx1991,O1[C@H](c2c(cc(cc2O)C(O)=O)C1=O)c1c(O)c(ccc1O)C\C=C(\CC\C=C(\C)/C)/C,6,5,7,5.0920701,124.29,438.47598
MEGx,MEGx1992,O(C(=O)c1ccc(O)cc1)c1cc(ccc1O)C[C@H]([C@@H](Cc1cc(O)c(O)cc1)C)C,5,4,8,4.7855401,107.22,422.47699
MEGx,MEGx1993,O1c2c(C(=O)C(C\C=C(\C)/C)=C1c1ccc(O)cc1O)c(O)cc(O)c2C\C=C(\C)/C,5,4,5,5.3603702,107.22,422.47699
MEGx,MEGx1994,O(C\C=C(\CC\C=C(\CCC(=O)C(C)C)/C)/C)c1c(O)c(COC)c(cc1OC)CO,6,2,14,5.6292,85.220001,434.573
MEGx,MEGx1995,O1c2c(c(O)c(C\C=C(\C)/C)c(O)c2C\C=C(\C)/C)C(=O)[C@@H](C1)c1ccc(O)cc1O,6,4,5,4.8852401,107.22,424.49298
MEGx,MEGx1996,O1[C@@H](CC2=C(O[C@@H](CC2=O)CCCCCCC)C1=O)CCCCCCCCCC,3,0,15,6.8053002,52.599998,406.60699
MEGx,MEGx1997,O(C[C@]1([C@@H]2CC[C@]34[C@H](CC[C@](C=C3)(C4)C)[C@]2(CCC1)C)C)C(=O)CCC(OC)=O,2,0,7,5.4519,52.599998,402.57498
MEGx,MEGx1998,O[C@@]1([C@@H]2CC[C@@H]3[C@@](C1)(CC[C@@H]1[C@@](CCC[C@]13C)(C(O)=O)C)C2)COC(=O)CC(C)C,4,3,6,4.8042998,83.830002,420.59
MEGx,MEGx1999,O1c2c(cc(C\C=C(\C)/C)c(O)c2C\C=C(\C)/C)C(=O)[C@@H](C1)c1ccc(O)cc1O,5,3,5,5.1796398,86.989998,408.49399
MEGx,MEGx2000,O1c2c(C=CC1(C)C)c1OC(=O)C=C(c1c(O)c2C(=O)[C@@H](CC)C)c1ccccc1,4,1,4,4.9731898,72.830002,404.46198
MEGx,MEGx2001,O1C(=Cc2c(C1=O)c(Oc1c(cc(O)cc1O)CCCCC)cc(O)c2)CCCCC,4,3,10,6.41997,96.220001,426.509
MEGx,MEGx2002,O(c1c(cc(cc1O)C)\C=C\C(=O)C)c1ccc([C@H](OC)CC(C)C)c(OC)c1C(O)=O,6,3,10,5.6310201,102.29,442.508
MEGx,MEGx2003,ClC1=C2C(=CN(CCCC(O)=O)C(=C2)\C=C\C(=C\[C@@H](CC)C)\C)C(=O)[C@](OC(=O)C)(C)C1=O,5,2,10,4.4496999,100.98,475.96899
MEGx,MEGx2004,O=C1[C@@]23[C@@H]([C@@H](C)C(=C[C@H]2\C=C(/CCCC[C@@H](OC)C1)\C)C)[C@H](NC3=O)CC(C)C,3,1,3,4.8401999,55.400002,401.591
MEGx,MEGx2005,O1c2c(C=CC1(C)C)c1OC=C(c3ccc(O)cc3O)C(=O)c1c(O)c2C[C@@H](O)C(C)=C,6,4,4,4.0832701,116.45,436.45999
MEGx,MEGx2006,O1c2c([C@@H]3Oc4cc(O)ccc4[C@@H]3C1)cc(C\C=C(\C)/C)c(O)c2C\C=C(\C)/C,4,2,4,5.8203402,58.919998,392.495
MEGx,MEGx2007,OC=1C(=O)[C@@]2([C@H](C\C=C(\C)/[C@@H](O)CC\C(=C/CC\C(=C\C2)\C)\C)C=1[C@@H](CO)C)C,4,3,2,5.1861,77.760002,402.57498
MEGx,MEGx2008,O1c2c(C=CC1(C)C)c1OC[C@@H](c3ccc(O)cc3O)C(=O)c1c(O)c2C\C=C(\C)/C,6,3,3,4.8551698,96.220001,422.47699
MEGx,MEGx2009,O1C[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1C[C@@H]2[C@](CC[C@@H](O)C2(C)C)(C)[C@@H](CC\C(=C/CO)\C)C1=C,7,5,6,1.9089,119.61,454.604
MEGx,MEGx2010,O1c2c(C=CC1(C)C)c1OC=C(c3ccc(O)cc3O)C(=O)c1c(O)c2C[C@@H](O)C(O)(C)C,7,5,4,3.27807,136.67999,454.47498
MEGx,MEGx2011,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H](CCc1cc(O)c(O)cc1)CCCCc1cc(O)c(O)cc1,10,8,11,1.0396399,180.3,494.53699
MEGx,MEGx2012,ClC1=C2C(=CN(CC(O)=O)C(=C2)\C=C\C=C\C=C\C)C(=O)[C@](OC(=O)C[C@H](O)C[C@H](O)C)(C)C1=O,7,4,11,2.3113999,141.44,505.95099
MEGx,MEGx2013,OC=1C(C)(C)C(=O)C(C)(C)C(=O)C=1[C@H](CC(C)C)c1c(O)c(C(=O)C(C)C)c(O)cc1O,7,5,6,4.7880998,132.13,446.53998
MEGx,MEGx2014,O1c2c(C(=O)C[C@@H]1c1ccccc1)c(O)cc(O)c2C\C=C(\CC\C=C(\C)/C)/C,4,2,6,6.1349702,66.760002,392.495
MEGx,MEGx2015,O=C1[C@@]23[C@@H]([C@@H](C)C(=C[C@H]2\C=C(/CCC[C@@H](O)[C@H](OC)C1)\C)C)[C@H](NC3=O)CC(C)C,4,2,3,3.8110001,75.629997,417.59
MEGx,MEGx2016,O1C(=Cc2c(c(O)c(C(C[C@@H](OC)C(O)=O)c3c(O)c4c(C=C(OC4=O)C)cc3O)c(O)c2)C1=O)C,9,6,6,3.1930001,180.05,498.44
MEGx,MEGx2017,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H](CCc1ccc(O)cc1)CC(=O)CCc1ccc(O)cc1,9,6,11,0.80743998,156.91,476.522
MEGx,MEGx2018,O1c2c(C(=O)[C@H](O)[C@@H]1c1cc3O[C@H]([C@H](Oc3cc1)CO)c1cc(OC)c(O)cc1)c(O)cc(O)c2,10,5,4,2.5537,155.14,482.44098
MEGx,MEGx2019,O=C1[C@@]23[C@@H]([C@@H](C)C(=C[C@H]2\C=C(/CC[C@@H](O)[C@@H](O)[C@H](OC)C1)\C)C)[C@H](NC3=O)CC(C)C,5,3,3,2.7818,95.860001,433.58899
MEGx,MEGx2020,O1c2c(C=CC1(C)C)c(O)c1c(O[C@H]3Oc4cc(O)ccc4[C@@]3(O)C1=O)c2C\C=C(\C)/C,7,3,2,4.2835698,105.45,436.45999
MEGx,MEGx2021,O1c2c(c(O)c(C\C=C(\CC\C=C(\C)/C)/C)c(O)c2)C(=O)[C@H](O)[C@H]1c1ccc(O)cc1,6,4,6,4.8113699,107.22,424.49298
MEGx,MEGx2022,OC=1[C@H](NC(=O)C=1C(=O)[C@@H]1[C@H]2[C@H](C[C@@H](C[C@H]2C)C)C=C[C@H]1/C(=C/C)/C)C[C@](O)(C(O)=O)C,6,6,6,3.1585,123.93,445.556
MEGx,MEGx2023,O1c2c(C=CC1(C)C)c(O)c1c(O[C@H](C)[C@H](C)C1=O)c2[C@H](CC(O)=O)c1ccccc1,6,3,4,4.7827001,93.059998,422.47699
MEGx,MEGx2024,O=C1[C@]23[C@H]([C@H](NC2=O)CC(C)C)C(C)=C(C)[C@H](OO)[C@@H]3\C=C(/CC[C@@H](O)[C@@H](O)[C@H](OC)C1)\C,7,4,4,1.8283,125.32,465.58698
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MEGx,MEGx2498,O[C@@H]1C[C@@H](N(C1)C(=O)C(NC(=O)C(NC(=O)[C@H](NC(=O)CNC(=O)[C@H](NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)[C@H](NC(=O)C)Cc1ccccc1)(C)C)(C)C)(C)C)C(C)C)CC(C)C)(C)C)(C)C)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@@](CC)(C(=O)N1C[C@H](O)C[C@@H]1C(=O)NC(C(=O)N[C@H](Cc1ccccc1)CO)(C)C)C,19,17,54,-2.4309599,522.70001,1573.9
MEGx,MEGx2499,OC(=O)CC[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C)C)CCC(O)=O)C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H]([C@H](O)C)C(=O)NC(C(=O)N[C@H](CC(C)C)C(=O)NC(C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)N)C(=O)NC(C(=O)N[C@H](CC(C)C)C(=O)NC(C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)CO)(C)C)(C)C)(C)C)(C)C,24,23,72,-1.47873,644.06,1840.2379
MEGx,MEGx2500,O[C@@H]1C[C@H](N(C1)C(=O)C(NC(=O)[C@@H](NC(=O)[C@H]1N(CCC1)C(=O)C(NC(=O)[C@@H](NC(=O)C(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(NC(=O)[C@@H](NC(=O)[C@@](NC(=O)[C@@H](NC(=O)C)Cc1c2c([nH]c1)cccc2)(CC)C)CCC(=O)N)(C)C)[C@@H](CC)C)[C@H](O)C)(C)C)CC(C)C)(C)C)CCC(=O)N)(C)C)C(=O)N[C@](C(=O)[C@@H]1N[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(O)=O)(CC)C,24,22,65,-2.6371601,656.84998,1880.2219
NATx,NATx1,O=C(N)[C@H]1NCCNC1,3,3,1,-1.9669,67.150002,129.16299
NATx,NATx2,S(=O)(=O)(NC[C@H]1OC[C@@H](N)[C@@H]1O)C,5,3,3,-2.3773999,101.65,210.254
NATx,NATx3,S(=O)(=O)(N1CCN2[C@H](C1)CNC2=O)C,3,1,1,-1.3446,69.720001,219.265
NATx,NATx4,O[C@H]1[C@@H](O)[C@H](N(C)C)C[C@@H]1CO,4,3,2,-1.3494,63.93,175.228
NATx,NATx5,O=C1N2[C@@H](CNCC2)C(=O)N[C@H]1C,3,2,0,-1.6949,61.439999,183.211
NATx,NATx6,S(=O)(=O)(N1CCN2[C@@H](CN(C)C2=O)C1)C,3,0,1,-1.0024,60.93,233.29199
NATx,NATx7,O=C1N2[C@@H](CNCC2)C(=O)N(C1)C,3,1,0,-1.7412,52.650002,183.211
NATx,NATx8,S(=O)(=O)(N[C@H](C)c1onc(C)c1C(O)=O)C,5,3,4,0.38692001,109.5,248.259
NATx,NATx9,S(=O)(=O)(N[C@@H]1[C@H]2OC[C@@H](OC)[C@H]2OC1)C,5,1,3,-1.2832,73.860001,237.276
NATx,NATx10,S(=O)(=O)(N[C@@H]1C[C@H](COC)[C@@H](O)[C@H]1O)C,5,3,4,-1.7077,95.860001,239.29199
NATx,NATx11,S(=O)(=O)(N1CCN(S(=O)(=O)C)C[C@@H]1C(OC)=O)C,5,0,4,-1.9352,101.06,300.35599
NATx,NATx12,S(=O)(=O)(NC[C@H]1OC[C@@H](N(C)C)[C@@H]1O)C,5,2,4,-1.7745,78.870003,238.308
NATx,NATx13,O[C@H]1[C@@H](O)[C@H](N(C)C)C[C@@H]1COC,4,2,3,-0.69529998,52.93,189.25499
NATx,NATx14,S(=O)(=O)(N1C[C@@H](OCCOC)COCC1)C,5,0,5,-0.69019997,65.07,253.319
NATx,NATx15,o1nc(C)c(C(O)=O)c1[C@H](NC(=O)C)C,4,3,4,0.97381997,92.43,212.205
NATx,NATx16,s1cccc1S(=O)(=O)N1C[C@H](NCC1)C(=O)N,4,2,3,-0.80409998,92.5,275.353
NATx,NATx17,S(=O)(=O)(N1CCN(C[C@@H]1C(OC)=O)C(=O)C)C,4,0,4,-1.3483,83.989998,264.302
NATx,NATx18,S(=O)(=O)(NC[C@H]1OC[C@@H](NC2COC2)[C@@H]1O)C,6,3,5,-2.3477001,96.889999,266.31799
NATx,NATx19,S(=O)(=O)(NC[C@H]1OC[C@@H](NC(C)C)[C@@H]1O)C,5,3,5,-1.3381,87.660004,252.33499
NATx,NATx20,O=C1N2[C@H](CN(CC2)C(=O)COC)CN1,3,1,3,-1.1312,61.880001,213.237
NATx,NATx21,O1C[C@@H](NC(=O)NC(C)C)[C@H](O)[C@H]1CO,4,4,5,-1.1854,90.82,218.25299
NATx,NATx22,O[C@H]1[C@@H](O)[C@H](NC2CCC2)C[C@@H]1CO,4,4,3,-0.76889998,72.720001,201.26599
NATx,NATx23,O[C@H]1[C@@H](O)[C@H](NCC(C)C)C[C@@H]1CO,4,4,4,-0.66540003,72.720001,203.282
NATx,NATx24,O1[C@H](CNC(C)C)[C@H](NC)[C@H](O)[C@@H]1CO,5,4,5,-1.307,73.75,218.297
NATx,NATx25,O=C1N2[C@H](CN(CC2)C(=O)NC(C)C)CN1,2,2,3,-0.18619999,64.68,226.28
NATx,NATx26,O1[C@H](CN)[C@H](N2CCCC2)[C@H](O)[C@@H]1CO,5,3,3,-1.4699,78.949997,216.28099
NATx,NATx27,S(=O)(=O)(N1CCN2[C@@H](CN(CCOC)C2=O)C1)C,4,0,4,-0.98580003,70.160004,277.345
NATx,NATx28,o1nc(cc1CO)CC1(NCC)COC1,4,2,5,0.35427001,67.519997,212.24899
NATx,NATx29,O=C1N2[C@@H](CN1CCOC)CN(CC2)C,3,0,3,-0.31560001,36.02,213.28099
NATx,NATx30,O[C@H]1CC(C[C@H]1O)(CNC(=O)C)COC,4,3,5,-0.72909999,78.790001,217.265
NATx,NATx31,O1C[C@H](OCCOC)CN(CC1)C(=O)C,4,0,5,-0.1033,48,217.265
NATx,NATx32,O=C1N2[C@@H](CN1C)CN(CC2)C(=O)COC,3,0,3,-0.78899997,53.09,227.26399
NATx,NATx33,S(=O)(=O)(N1C[C@H](CC)[C@@H](CC1)CC(O)=O)C,4,2,4,0.76880002,74.68,249.33099
NATx,NATx34,S(=O)(=O)(N1C[C@@H](OCC(=O)N(C)C)COCC1)C,5,0,5,-1.2484,76.150002,280.345
NATx,NATx35,O1C[C@H](O)CN(CC1)Cc1cn(nc1)C,4,1,2,0.2388,50.52,211.265
NATx,NATx36,S(=O)(=O)(N[C@@H]1[C@H]2OC[C@@H](OC)[C@H]2OC1)CCC,5,1,5,-0.50300002,73.860001,265.32999
NATx,NATx37,S(=O)(=O)(N[C@@H]1C[C@H](COC)[C@@H](O)[C@H]1O)C(C)C,5,3,5,-0.92909998,95.860001,267.34601
NATx,NATx38,O1C[C@@H](N)[C@H](O)[C@H]1CNC(OC(C)(C)C)=O,4,3,5,-0.40189999,93.809998,232.28
NATx,NATx39,o1nc(C)c(C(O)=O)c1[C@H](NC(=O)COC)C,5,3,6,0.60031998,101.66,242.23099
NATx,NATx40,S(=O)(=O)(N1CCN(C[C@@H]1C(OC)=O)C(=O)COC)C,5,0,6,-1.7218,93.220001,294.328
NATx,NATx41,S(=O)(=O)(NC[C@H]1OC[C@@H](NC2CCC2)[C@@H]1O)C,5,3,5,-1.194,87.660004,264.34601
NATx,NATx42,O1C[C@@H](NC(C)C)[C@H](O)[C@H]1CNC(=O)C,4,3,5,-0.75120002,70.589996,216.28099
NATx,NATx43,S(=O)(=O)(NC[C@H]1OC[C@@H](NCC2CC2)[C@@H]1O)C,5,3,6,-1.3365,87.660004,264.34601
NATx,NATx44,O=C1N2[C@H](CN(CC2)C2CCC2)CN1,2,1,1,0.2483,35.580002,195.26599
NATx,NATx45,O(C(=O)[C@@H]1N(CCN(C1)C(=O)C)C(=O)C)C,3,0,4,-0.76139998,66.919998,228.248
NATx,NATx46,O1[C@H]2[C@H](OC[C@H]2OC)[C@@H](NC(=O)NCC)C1,4,2,5,-0.5133,68.82,230.26399
NATx,NATx47,O[C@H]1CC(C[C@H]1O)(CNCC1CC1)CO,4,4,5,-0.51969999,72.720001,215.293
NATx,NATx48,o1nc(C)c(NC(=O)Nc2c(noc2C)C)c1C,3,2,4,2.5402801,93.190002,250.258
NATx,NATx49,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C)C1)(C)C)C,4,0,1,-0.34380001,43.860001,261.38998
NATx,NATx50,O=C1N2[C@@H](CN1C)CN(CC2)C(=O)NC(C)C,2,1,3,0.156,55.889999,240.30699
NATx,NATx51,O1C[C@H](O)CN(CC1)Cc1cccnc1,4,1,2,0.54110003,45.59,208.261
NATx,NATx52,O1[C@@H]2O[C@H](C1)[C@@H](N)[C@H](O)[C@@H]2N1CCCCC1,5,2,1,-0.71579999,67.949997,228.29199
NATx,NATx53,O1[C@H](CN)[C@H](N(CCN(C)C)C)[C@H](O)[C@@H]1CO,6,3,6,-2.0723,82.190002,247.33899
NATx,NATx54,s1cccc1-c1noc([C@@H](O)C)c1C(=O)NC,3,2,4,1.9115,75.360001,252.29399
NATx,NATx55,O1CCC(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)CC1,5,4,3,-1.1424,81.949997,231.29199
NATx,NATx56,S(CC(=O)N1CCN2[C@@H](C1)C(=O)N(CC(=O)N)C2=O)C,4,1,5,-1.6903,104.02,300.33899
NATx,NATx57,O1C[C@H](O)CN(CC1)Cc1ncccc1,4,1,2,0.54110003,45.59,208.261
NATx,NATx58,O[C@H]1[C@@H](O)[C@H](NCC(C)C)C[C@@H]1COC,4,3,5,-0.0113,61.720001,217.30899
NATx,NATx59,O[C@H]1[C@@H](O)[C@H](NC2CCC2)C[C@@H]1COC,4,3,4,-0.1148,61.720001,215.293
NATx,NATx60,o1nc(cc1CO)C[C@@H]1C[C@H](N)C1(C)C,3,2,3,1.34917,72.279999,210.27699
NATx,NATx61,O=C1N(C(C)C)C(=O)N2[C@@H]1CN(CC2)C(=O)C,3,0,2,-0.1103,60.93,239.27499
NATx,NATx62,OC[C@H]1N(c2c(nccc2)CNCC1)C,3,2,1,0.63840002,48.389999,207.27699
NATx,NATx63,o1nc(cc1CCO)CC1(N(C)C)COC1,4,1,5,0.082439996,58.73,226.276
NATx,NATx64,S(=O)(=O)(N1CCNC[C@H]1C(=O)N[C@H]1CCCNC1=O)C,5,3,4,-2.3854001,107.61,304.371
NATx,NATx65,OC(=O)C[C@@H]1CCN(C[C@@H]1CC)C(=O)C,3,2,4,1.3557,57.610001,213.27699
NATx,NATx66,O1C[C@H](OC)CN(CC1)C(=O)N1CCOCC1,4,0,3,-0.2142,51.240002,244.291
NATx,NATx67,O=C1N2[C@@H](CN1C)CN(CC2)C1CCC1,2,0,1,0.5905,26.790001,209.293
NATx,NATx68,O=C1N2[C@@H](CN1C)CN(CC2)CC1CC1,2,0,2,0.44800001,26.790001,209.293
NATx,NATx69,S(=O)(=O)(N[C@H](C)c1onc(C)c1C(O)=O)CC(C)C,5,3,6,1.41312,109.5,290.34
NATx,NATx70,O1C[C@H](NCC1)c1[nH]cc(n1)C(C)(C)C,4,3,2,1.4636,49.939999,209.293
NATx,NATx71,o1c(nnc1[C@H]1CCNC1)-c1cccnc1,4,1,2,1.2085,63.84,216.244
NATx,NATx72,O=C1N2[C@@H](CN1C)CN(CC2)C(=O)C1CC1,2,0,2,-0.0254,43.860001,223.276
NATx,NATx73,S(=O)(=O)(N1C[C@@H](Oc2cccnc2)COCC1)C,5,0,3,0.1208,68.730003,272.32498
NATx,NATx74,O[C@H]1[C@@H](O)[C@H](NC(=O)NC(C)(C)C)C[C@@H]1CO,4,5,5,-0.81330001,101.82,246.30699
NATx,NATx75,S(=O)(=O)(N[C@@H]1C[C@H](COC)[C@@H](O)[C@H]1O)CC(C)C,5,3,6,-0.68150002,95.860001,281.37299
NATx,NATx76,O1C[C@H](OCC(=O)N(C)C)CN(CC1)C(=O)C,4,0,5,-0.66149998,59.080002,244.291
NATx,NATx77,O[C@H]1CC(C[C@H]1O)(CNC(=O)COC)COC,5,3,7,-1.1026,88.019997,247.291
NATx,NATx78,o1nc(cc1CO)CC1(NCCC)COC1,4,2,6,0.74436998,67.519997,226.276
NATx,NATx79,S(=O)(=O)(NC[C@H]1OC[C@@H](NC2CCOCC2)[C@@H]1O)C,6,3,5,-1.5675,96.889999,294.37201
NATx,NATx80,S(=O)(=O)(NC[C@H]1OC[C@@H](NC2CCCC2)[C@@H]1O)C,5,3,5,-0.8039,87.660004,278.37299
NATx,NATx81,S(=O)(=O)(NC[C@H]1OC[C@@H](NCC(C)(C)C)[C@@H]1O)C,5,3,6,-0.70039999,87.660004,280.38901
NATx,NATx82,O=C1N(CCO)C(=O)N2[C@@H]1CN(CC2)C(=O)COC,5,1,5,-1.8999,90.389999,271.27298
NATx,NATx83,s1c(CN2C[C@@H](O)COCC2)c(nc1C)C,4,1,2,1.21944,45.59,242.343
NATx,NATx84,s1ccnc1CNCC1(C[C@H](O)[C@H](O)C1)CO,5,4,5,-0.0066,85.610001,258.34201
NATx,NATx85,O[C@H]1[C@@H](O)[C@H](N)C[C@@H]1Cn1nnc(c1)C1CC1,5,3,3,-0.50910002,97.190002,238.291
NATx,NATx86,O[C@H]1[C@@H](O)[C@H](N)C[C@@H]1Cn1nnc(c1)CN(C)C,6,3,4,-1.0585001,100.43,255.32199
NATx,NATx87,O1C[C@@H](NC2CCC2)[C@H](O)[C@H]1CNC(=O)C,4,3,5,-0.60710001,70.589996,228.29199
NATx,NATx88,S(=O)(=O)(N1CCN(C[C@@H]1C(OC)=O)C(=O)NC(C)C)C,4,1,6,-0.77679998,96.019997,307.371
NATx,NATx89,o1c(nnc1C)[C@H]1CCN(C1)c1ncccn1,4,0,2,1.16192,67.940002,231.259
NATx,NATx90,o1nc(C)c(C(O)=O)c1[C@H](NC1CCC1)C,4,3,4,1.97982,75.360001,224.25999
NATx,NATx91,Clc1ccc(cc1)-c1noc(C(O)=O)c1[C@@H](O)C,4,3,3,2.842,83.559998,267.668
NATx,NATx92,o1nc(-c2ccccc2)c(C(O)=O)c1[C@@H](O)C,4,3,3,2.1886001,83.559998,233.22299
NATx,NATx93,Fc1ccc(cc1)-c1noc([C@@H](O)C)c1C(O)=O,4,3,3,2.3276999,83.559998,251.213
NATx,NATx94,s1c2c(nc1[C@H]1CCN(C1)C)cccc2,2,0,1,2.7154,16.129999,218.32401
NATx,NATx95,Clc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)N,3,2,3,2.2427001,89.349998,266.68399
NATx,NATx96,Fc1cc2nc([nH]c2cc1)[C@H]1CCN(C1)C,3,2,1,2.1210999,31.92,219.263
NATx,NATx97,o1nc(-c2cccnc2)c(C(=O)NC)c1[C@@H](O)C,4,2,4,1.245,88.25,247.254
NATx,NATx98,S(=O)(=O)(N[C@H](C)c1onc(-c2cccnc2)c1C(O)=O)C,6,3,5,1.1404999,122.39,311.31799
NATx,NATx99,[nH]1c2c(nc1[C@H]1CCN(C1)C)cccc2,3,2,1,1.982,31.92,201.27299
NATx,NATx100,O1CCC(N[C@@H]2C[C@H](COC)[C@@H](O)[C@H]2O)CC1,5,3,4,-0.4883,70.949997,245.319
NATx,NATx101,O=C(N1CC(N2[C@H](C1)CN(CC2)C)(C)C)C,3,0,1,0.2431,26.790001,225.336
NATx,NATx102,O[C@H]1[C@@H](O)[C@H](NC2CCN(CC2)C)C[C@@H]1CO,5,4,3,-1.2272,75.959999,244.33499
NATx,NATx103,O=C1N2[C@@H](CN1c1ccccc1)CNCC2,2,1,1,0.90039998,35.580002,217.272
NATx,NATx104,O1[C@H](CN(C)C)[C@H](N2CCOCC2)[C@H](O)[C@@H]1CO,6,2,4,-1.6306,65.400002,260.33398
NATx,NATx105,O1[C@H](CN(C)C)[C@H](N2CCCC2)[C@H](O)[C@@H]1CO,5,2,4,-0.86699998,56.169998,244.33499
NATx,NATx106,s1cccc1-c1noc([C@@H](O)C)c1C(=O)N(C)C,3,1,4,2.2537,66.57,266.32098
NATx,NATx107,O(C[C@H]1C[C@@H](N)[C@H](O)[C@@H]1O)c1nc(ccc1)C,4,3,3,-0.16218001,88.599998,238.28699
NATx,NATx108,S(=O)(=O)(NCC1(C[C@H](O)[C@H](O)C1)COCCOC)CC,6,3,9,-0.90930003,105.09,311.39899
NATx,NATx109,o1nc(cc1COC)C[C@@H]1C[C@H](N)C1(C)C,3,1,4,2.0032699,61.279999,224.304
NATx,NATx110,O1C[C@H](O)CN(CC1)Cc1ccc(OC)nc1,4,1,3,0.54970002,54.82,238.28699
NATx,NATx111,S1C[C@H](NC1)C(=O)N1CCN2[C@@H](C1)C(=O)N(CC(=O)N)C2=O,5,2,4,-2.3908,116.05,327.36499
NATx,NATx112,O=C(NCC)[C@H]1N(CCC1)C(C(=O)NC)(C)C,3,2,6,0.1115,61.439999,241.33499
NATx,NATx113,O=C1N2[C@@H](CN1c1ncccc1)CN(CC2)C,3,0,1,0.6376,39.68,232.287
NATx,NATx114,Clc1cc2nc(oc2cc1)[C@H]1CCN(C1)C,2,0,1,2.9003,29.27,236.702
NATx,NATx115,o1nc(cc1C(O)(C)C)CC1(N(C)C)COC1,4,1,4,1.08657,58.73,240.30299
NATx,NATx116,OC[C@H]1N(c2ncccc2CN(CC1)C)C,3,1,1,0.9806,39.599998,221.304
NATx,NATx117,o1nc(C)c(C(O)=O)c1[C@H](NC(=O)c1nccnc1)C,6,3,5,1.0577199,118.21,276.25198
NATx,NATx118,OC[C@H]1N(c2c(nccc2)CN(CC1)C)C,3,1,1,0.9806,39.599998,221.304
NATx,NATx119,O[C@H]1CC(C[C@H]1O)(CNC(=O)C)COCCOC,5,3,8,-0.71249998,88.019997,261.31799
NATx,NATx120,S(=O)(=O)(N[C@@H]1[C@H](C[C@@H](O)[C@H]1O)C1CCCCC1)C,4,3,3,0.2262,86.629997,277.38501
NATx,NATx121,S(=O)(=O)(N1C[C@@H](Oc2ccccc2)COCC1)C,4,0,3,0.72579998,55.84,271.33701
NATx,NATx122,O[C@H]1CC(C[C@H]1O)(CNC(=O)NC(C)C)COC,4,4,7,-0.1576,90.82,260.33398
NATx,NATx123,S(=O)(=O)(N[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccccc1)C,4,3,3,-0.1865,86.629997,271.33701
NATx,NATx124,O=C1N(C(C)C)C(=O)N2[C@@H]1CN(CC2)C(=O)COC,4,0,4,-0.48379999,70.160004,269.30099
NATx,NATx125,S(=O)(=O)(N1C[C@@H](Oc2nc(ccc2)C)COCC1)C,4,0,3,0.42921999,68.730003,286.35199
NATx,NATx126,s1cccc1-c1noc([C@@H](O)C)c1C(=O)NCC(F)(F)F,3,2,6,2.8440001,75.360001,320.29099
NATx,NATx127,S(=O)(=O)(N1C[C@@H](Oc2ncc(cc2)C(F)(F)F)COCC1)C,4,0,4,1.4511,68.730003,340.32199
NATx,NATx128,O1[C@@H]2O[C@H](C1)[C@@H](N)[C@H](O)[C@@H]2N1CCC(CC1)C(=O)N,6,3,2,-2.0044,111.04,271.31699
NATx,NATx129,o1nc(cc1CCO)CC1(NC(C)C)COC1,4,2,6,0.51884001,67.519997,240.30299
NATx,NATx130,S(=O)(=O)(Nc1ccc(cc1)[C@@H](O)[C@@H]1NC(=O)COC1)C,5,3,4,-0.29800001,104.73,300.33499
NATx,NATx131,S(=O)(=O)(Nc1ccc(cc1)[C@H]1OCC(=O)N[C@@H]1CO)C,5,3,4,-0.29800001,104.73,300.33499
NATx,NATx132,O[C@H]1[C@@H](O)[C@H](NCc2cccnc2)C[C@@H]1CO,5,4,4,-0.4598,85.610001,238.28699
NATx,NATx133,o1nc(C)c(C(O)=O)c1[C@H](NC(=O)NC(C)(C)C)C,4,4,6,1.93542,104.46,269.30099
NATx,NATx134,O1[C@H]2[C@H](O[C@@H](C2)CC(=O)NC(C)C)[C@H](O)[C@H]1CN,5,3,5,-0.85439998,93.809998,258.31799
NATx,NATx135,O[C@H]1CC(C[C@H]1O)(CNCc1cn(nc1)C)CO,5,4,5,-0.37040001,90.540001,255.31799
NATx,NATx136,O[C@H]1CC(C[C@H]1O)(CNC(=O)C1CC1)COC,4,3,6,-0.33899999,78.790001,243.30299
NATx,NATx137,o1nc(nc1[C@H]1NCCC1)-c1ccc(nc1)NC,4,2,3,1.6933,75.870003,245.286
NATx,NATx138,S(=O)(=O)(NC[C@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@@H]1O)C,5,3,5,-0.16859999,87.660004,328.38
NATx,NATx139,s1c2c(nc1[C@H]1CCN(S(=O)(=O)C)C1)cccc2,3,0,2,2.0452001,50.27,282.388
NATx,NATx140,O[C@H]1[C@@H](O)[C@H](NC(=O)NC2CCCC2)C[C@@H]1CO,4,5,5,-0.6692,101.82,258.31799
NATx,NATx141,OC(=O)[C@H]1N(CCC1)[C@H](CC(C)C)C(=O)NC,4,3,6,0.6961,69.639999,242.319
NATx,NATx142,s1cccc1C(=O)N[C@H](C)c1onc(C)c1C(O)=O,4,3,5,2.3292201,92.43,280.30399
NATx,NATx143,s1cccc1S(=O)(=O)N1CCN2[C@@H](C1)C(=O)N(CC(=O)N)C2=O,5,1,4,-1.1295,121.09,358.39899
NATx,NATx144,o1nc(cc1CCO)CC1(NCCC)COC1,4,2,7,0.52043998,67.519997,240.30299
NATx,NATx145,o1nc(cc1COC)CC1(NCCC)COC1,4,1,7,1.39847,56.52,240.30299
NATx,NATx146,S(=O)(=O)(NC[C@H]1OC[C@@H](NC2CCCCC2)[C@@H]1O)C,5,3,5,-0.4138,87.660004,292.39999
NATx,NATx147,o1nc(C)c(C(O)=O)c1[C@H](NC(=O)c1noc(c1)C)C,5,3,5,1.56414,118.46,279.25198
NATx,NATx148,s1cc(nc1CN1CCC1)C1(O)CCNCC1,4,2,3,1.4977,48.389999,253.37
NATx,NATx149,S(=O)(=O)(N1CCN2[C@@H](CN(C3CCOCC3)C2=O)C1)C,4,0,2,-0.45320001,70.160004,303.383
NATx,NATx150,O1C[C@H](Oc2cccnc2)CN(CC1)C(=O)C,4,0,3,0.70770001,51.66,236.271
NATx,NATx151,o1c(nnc1C)[C@H]1CCN(C1)c1nc(OC)ccn1,4,0,3,1.1705199,77.169998,261.285
NATx,NATx152,o1c(nnc1C(C)(C)C)[C@H]1CCN(C1)C(=O)C,3,0,3,1.7029001,59.23,237.30299
NATx,NATx153,O=C1N(CC=C)C(=O)N2[C@H]1CN(CC2)C(=O)COC,4,0,5,-0.7062,70.160004,267.285
NATx,NATx154,O1CCC(N2C[C@@H]3N(CCN(C3)C)C2=O)CC1,3,0,1,0.21699999,36.02,239.319
NATx,NATx155,O1C[C@@H](NC2CCNCC2)[C@H](O)[C@H]1CNC(=O)C,5,4,5,-1.4076,82.620003,257.33398
NATx,NATx156,o1nc(cc1CO)CC1(NCC(C)C)COC1,4,2,6,0.99036998,67.519997,240.30299
NATx,NATx157,O1[C@H]2[C@H](O[C@@H](C2)CC(=O)NCCOC)[C@H](O)[C@H]1CN,6,3,7,-1.6164,103.04,274.31699
NATx,NATx158,O1C[C@@H](NCC(C)(C)C)[C@H](O)[C@H]1CNC(=O)C,4,3,6,-0.1135,70.589996,244.33499
NATx,NATx159,O[C@H]1[C@@H](O)[C@H](NC(=O)NC(C)(C)C)C[C@@H]1COC,4,4,6,-0.1592,90.82,260.33398
NATx,NATx160,s1c(cnc1CN1CCC1)C1(O)CCNCC1,4,2,3,1.4977,48.389999,253.37
NATx,NATx161,S(=O)(=O)(N1C[C@H](CC1)c1[nH]c2c(n1)cc(F)cc2)C,4,2,2,1.4509,66.059998,283.327
NATx,NATx162,O=C1N2[C@H](CN(CC2)C2CCN(CC2)C)CN1,3,1,1,-0.20999999,38.82,238.33499
NATx,NATx163,S(=O)(=O)(NC[C@H]1OC[C@@H](NC2CCN(CC2)C)[C@@H]1O)C,6,3,5,-1.6523,90.900002,307.41501
NATx,NATx164,s1ccnc1CNCC1(C[C@H](O)[C@H](O)C1)COC,5,3,6,0.64749998,74.610001,272.36899
NATx,NATx165,FC(F)(F)c1nc(ncc1)N1C[C@H](CC1)c1oc(nn1)C,4,0,3,2.4922199,67.940002,299.25598
NATx,NATx166,o1nc(-c2ccc(OC)cc2)c([C@@H](O)C)c1C(O)=O,5,3,4,2.1972001,92.790001,263.24899
NATx,NATx167,o1nc(cc1-c1cc(O)ccc1)CC1(N)COC1,4,2,3,1.3173701,81.510002,246.26599
NATx,NATx168,FC(F)(F)c1cc(ccc1)CN1C[C@@H](O)COCC1,3,1,3,2.4763999,32.700001,275.26999
NATx,NATx169,O1[C@H](CNC2CCCCC2)[C@H](NC)[C@H](O)[C@@H]1CO,5,4,5,-0.3827,73.75,258.362
NATx,NATx170,Clc1ccc(cc1)-c1noc(C(=O)NC)c1[C@@H](O)C,3,2,4,2.5034001,75.360001,280.711
NATx,NATx171,O[C@H]1CC(C[C@H]1O)(CNCC1CCCC1)CO,4,4,5,0.26050001,72.720001,243.347
NATx,NATx172,O1C[C@H](OCCOC)CN(CC1)C1CCOCC1,5,0,5,0.52920002,40.16,259.34601
NATx,NATx173,o1nc(cc1-c1ccccc1)CC1(N)COC1,3,1,3,1.61177,61.279999,230.267
NATx,NATx174,O1C[C@H](O)CN(CC1)Cc1cc(ccc1)C#N,4,1,3,1.017784,56.490002,232.28299
NATx,NATx175,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C(C)C)C1)(C)C)C,4,0,2,0.4348,43.860001,289.444
NATx,NATx176,[nH]1c2cc(ccc2nc1[C@H]1CCN(C1)C)C#N,4,2,2,1.8536839,55.709999,226.28299
NATx,NATx177,Clc1ccc(S(=O)(=O)N[C@H](C)c2onc(C)c2C(O)=O)cc1,5,3,5,2.46962,109.5,344.77499
NATx,NATx178,[nH]1c2c(nc1[C@H]1CCN(C1)C)cc(cc2)C,3,2,1,2.2904201,31.92,215.3
NATx,NATx179,FC(F)(F)c1ccccc1CN1C[C@@H](O)COCC1,3,1,3,2.4763999,32.700001,275.26999
NATx,NATx180,Clc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)NC,3,2,4,2.5034001,75.360001,280.711
NATx,NATx181,Fc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)NC,3,2,4,1.9891,75.360001,264.25598
NATx,NATx182,S(=O)(=O)(N[C@H](C)c1onc(C)c1C(O)=O)c1ccccc1,5,3,5,1.81622,109.5,310.32999
NATx,NATx183,FC(F)(F)c1cc2[nH]c(nc2cc1)[C@H]1CCN(C1)C,3,2,2,3.3123,31.92,269.26999
NATx,NATx184,FC(F)(F)Oc1ccc(cc1)CN1C[C@@H](O)COCC1,4,1,4,2.0446999,41.93,291.26898
NATx,NATx185,o1nc(-c2cccnc2)c(C(=O)N(C)C)c1[C@@H](O)C,4,1,4,1.5872,79.459999,261.28101
NATx,NATx186,O[C@H]1CC(C[C@H]1O)(CNC1CCN(CC1)C)CO,5,4,4,-0.8355,75.959999,258.362
NATx,NATx187,O=C(N1CC(N2[C@H](C1)CN(CC2)CC)(C)C)C,3,0,2,0.63319999,26.790001,239.36299
NATx,NATx188,Clc1cc(ccc1)CN1C[C@@H](OC)COCC1,3,0,3,2.4535999,21.700001,255.745
NATx,NATx189,S(=O)(=O)(N1CCN2[C@H](CN(CC2(C)C)C)C1)C(C)C,4,0,2,0.4348,43.860001,289.444
NATx,NATx190,S(=O)(=O)(N[C@H](C)c1onc(-c2ccccc2)c1C(O)=O)C,5,3,5,1.7455,109.5,310.32999
NATx,NATx191,O1[C@H](CN(C)C)[C@H](N(CCN(C)C)C)[C@H](O)[C@@H]1CO,6,2,7,-1.4694,59.41,275.39301
NATx,NATx192,O1C[C@H](O)CN(CC1)Cc1cc(OC)ccc1,4,1,3,1.1547,41.93,237.299
NATx,NATx193,S(=O)(=O)(N[C@H](C)c1c(noc1C(O)=O)-c1ccc(F)cc1)C,5,3,5,1.8846,109.5,328.32001
NATx,NATx194,O(CC1(C[C@H](O)[C@H](O)C1)CN(C)C)c1nccnc1,5,2,5,-0.081,78.709999,267.32898
NATx,NATx195,O1[C@H](CN(C)C)[C@H](N2CCN(CC2)C)[C@H](O)[C@@H]1CO,6,2,4,-1.7154,59.41,273.37698
NATx,NATx196,O1C[C@H](O)CN(CC1)Cc1c2OCOc2ccc1,5,1,2,0.87480003,51.16,251.282
NATx,NATx197,Clc1ccc(cc1)-c1noc([C@H](NS(=O)(=O)C)C)c1C(O)=O,5,3,5,2.3989,109.5,344.77499
NATx,NATx198,O(C)c1cc2nc([nH]c2cc1)[C@H]1CCN(C1)C,4,2,2,1.9906,41.150002,231.299
NATx,NATx199,O1[C@H](CN(C)C)[C@H](N2CCCCC2)[C@H](O)[C@@H]1CO,5,2,4,-0.47690001,56.169998,258.362
NATx,NATx200,S(=O)(=O)(N[C@H](C)c1onc(-c2ccc(F)cc2)c1C(O)=O)C,5,3,5,1.8846,109.5,328.32001
NATx,NATx201,O[C@H]1CC(C[C@H]1O)(CNCc1cccnc1)CO,5,4,5,-0.068099998,85.610001,252.314
NATx,NATx202,O1C[C@H](O)CN(CC1)Cc1ccc(OC)cc1,4,1,3,1.1547,41.93,237.299
NATx,NATx203,FC(F)(F)c1ccc(cc1)C(=O)N1C[C@H](NCC1)C(=O)N,3,2,4,0.91619998,75.43,301.26801
NATx,NATx204,O[C@H]1[C@@H](O)[C@H](NC2CCN(CC2)C)C[C@@H]1COC,5,3,4,-0.57309997,64.959999,258.362
NATx,NATx205,O1C[C@@H](n2c(nc3cc(ccc23)C(OC)=O)C1)CN,4,1,3,1.2148,79.370003,261.28101
NATx,NATx206,O=C1N2[C@@H](CN1c1ccccc1)CN(CC2)C,2,0,1,1.2426,26.790001,231.299
NATx,NATx207,O1[C@H](CNC(C)C)[C@H](N2CCOCC2)[C@H](O)[C@@H]1CO,6,3,5,-1.1942,74.190002,274.36099
NATx,NATx208,O1[C@H](CNC(C)C)[C@H](N2CCCC2)[C@H](O)[C@@H]1CO,5,3,5,-0.43059999,64.959999,258.362
NATx,NATx209,O=C1N(C(C)C)C(=O)N2[C@@H]1CN(CC2)C(=O)NC(C)C,3,1,4,0.4612,72.959999,282.34399
NATx,NATx210,O=C(NC)C1(N2CCC[C@H]2C(=O)NCC)CCC1,3,2,6,0.25560001,61.439999,253.34599
NATx,NATx211,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C2COC2)C1)(C)C)C,5,0,2,-0.57480001,53.09,303.427
NATx,NATx212,O1C[C@H](OC)CN(CC1)Cc1ccc(OC)nc1,4,0,4,1.2038,43.82,252.314
NATx,NATx213,O=C(NC1CC1)[C@H]1N(CCC1)C(C(=O)NC)(C)C,3,2,6,0.25400001,61.439999,253.34599
NATx,NATx214,s1cccc1-c1noc([C@@H](O)C)c1C(=O)NCC#C,3,2,6,1.9149081,75.360001,276.31601
NATx,NATx215,s1c2c(nc1[C@H]1CCN(C1)C(=O)C)cccc2,2,0,2,2.6321001,33.200001,246.334
NATx,NATx216,S(=O)(=O)(N[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1cc(ccc1)C)C,4,3,3,0.12192,86.629997,285.36398
NATx,NATx217,o1c2c(nc1[C@H]1CCN(C1)C)cc(cc2)C,2,0,1,2.55532,29.27,216.284
NATx,NATx218,O=C1N2[C@@H](CN1CCOC)CN(CC2)C(=O)NC(C)C,3,1,6,0.1726,65.120003,284.35999
NATx,NATx219,S(=O)(=O)(N[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccccc1C)C,4,3,3,0.12192,86.629997,285.36398
NATx,NATx220,OC(=O)C[C@@H]1CCN(C[C@@H]1CC)C(=O)C1CC1,3,2,5,1.7458,57.610001,239.31499
NATx,NATx221,o1nc(C)c(C(O)=O)c1[C@H](NC(=O)c1ncccc1)C,5,3,5,1.66272,105.32,275.26401
NATx,NATx222,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C(=O)COC)C1)(C)C)C,5,0,4,-0.80059999,70.160004,319.42599
NATx,NATx223,o1nc(C)c(C(O)=O)c1[C@H](NC(=O)c1cccnc1)C,5,3,5,1.66272,105.32,275.26401
NATx,NATx224,s1cccc1-c1noc([C@@H](O)C)c1C(=O)NCCOC,4,2,7,1.9281,84.589996,296.34698
NATx,NATx225,O=C(N1CCC1)[C@H]1N(CCC1)C(C(=O)NC)(C)C,3,1,5,0.2077,52.650002,253.34599
NATx,NATx226,O1CC(=O)N[C@H](C1)[C@H](O)c1ccc(NC(=O)C)cc1,4,3,4,0.28889999,87.660004,264.28101
NATx,NATx227,Fc1cc2nc([nH]c2cc1)[C@H]1CCN(C1)C(=O)C,3,2,2,2.0378001,48.990002,247.27299
NATx,NATx228,S(=O)(=O)(N1CCN2[C@@H](CN(C3CCCCC3)C2=O)C1)C,3,0,2,0.70050001,60.93,301.41101
NATx,NATx229,O(CC(=O)N1CCN2[C@@H](C1)CN(CC2(C)C)C)C,4,0,3,-0.1304,36.02,255.362
NATx,NATx230,O=C1N2[C@@H](CN1C1CCCCC1)CN(CC2)C,2,0,1,1.3707,26.790001,237.347
NATx,NATx231,OC[C@H]1N(c2c(nccc2)CN(CC1)CC)C,3,1,2,1.3707,39.599998,235.33099
NATx,NATx232,S(=O)(=O)(N1C[C@@H](Oc2ccc(OC)cc2)COCC1)C,5,0,4,0.73439997,65.07,301.36301
NATx,NATx233,O1[C@H]2[C@H](OC[C@H]2OC(=O)NC2CCCCC2)[C@@H](N)C1,4,2,4,0.5388,82.809998,270.32898
NATx,NATx234,S(=O)(=O)(N[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccc(cc1)C)C,4,3,3,0.12192,86.629997,285.36398
NATx,NATx235,S=C(NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)CC)NCC,2,2,6,1.5908,59.389999,255.42999
NATx,NATx236,S(=O)(=O)(N1C[C@@H](Oc2ccc(cc2)C(F)(F)F)COCC1)C,4,0,4,2.0560999,55.84,339.33398
NATx,NATx237,Clc1ccc(cc1)-c1nc([nH]c1)[C@H]1NCCOC1,4,3,2,2.4865,49.939999,263.728
NATx,NATx238,S=C(NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)C#C)NCC,2,2,6,0.814008,59.389999,251.39799
NATx,NATx239,FC(F)(F)C(=O)Nc1ccc(cc1)[C@@H](O)[C@@H]1NC(=O)COC1,4,3,5,0.83130002,87.660004,318.25098
NATx,NATx240,FC(F)(F)CNC(=O)c1c(noc1[C@@H](O)C)-c1cccnc1,4,2,6,2.1775,88.25,315.25101
NATx,NATx241,Fc1ccc(cc1)-c1nc([nH]c1)[C@H]1NCCOC1,4,3,2,1.9722,49.939999,247.27299
NATx,NATx242,Clc1cc(ccc1)CN[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O,4,4,4,0.79860002,72.720001,271.74399
NATx,NATx243,O=C(NCC)[C@H]1N(CCC1)[C@@H](C(=O)NC)C1CC1,3,2,7,0.1115,61.439999,253.34599
NATx,NATx244,S(=O)(=O)(N[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccc(OC)cc1)C,5,3,4,-0.1779,95.860001,301.36301
NATx,NATx245,s1cccc1-c1noc([C@@H](O)C)c1C(=O)NC(C)C,3,2,5,2.6901,75.360001,280.34799
NATx,NATx246,S(=O)(=O)(N1C[C@H](CC1)c1nc2c(n1C)cccc2)C,3,0,2,1.6813999,55.200001,279.36398
NATx,NATx247,O[C@@H]1[C@H](O)[C@H](CC1N)Cn1nnc(c1)-c1cccnc1,6,3,3,-0.32449999,110.08,275.31198
NATx,NATx248,s1cccc1-c1noc([C@@H](O)C)c1C(=O)NC1CC1,3,2,5,2.4440999,75.360001,278.332
NATx,NATx249,o1nc(cc1CO)C[C@@H]1C[C@H](N(C)C)C1(C)C,3,1,4,1.95207,49.5,238.33099
NATx,NATx250,o1nc(C)c(C(O)=O)c1[C@H](NC(=O)Nc1cccnc1)C,5,4,6,2.05442,117.35,290.27899
NATx,NATx251,O[C@H]1CC(C[C@H]1O)(CNC(=O)COC)COCCOC,6,3,10,-1.086,97.25,291.34399
NATx,NATx252,o1nc(nc1[C@H]1NCCC1)-c1ccc(nc1)N(C)C,4,1,3,1.7176,67.080002,259.31299
NATx,NATx253,O1C[C@H](Oc2ccccc2)CN(CC1)C(=O)C,3,0,3,1.3127,38.77,235.28299
NATx,NATx254,S(=O)(=O)(NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)CC)CCC,3,1,6,1.4362,49.41,274.42899
NATx,NATx255,O[C@H]1[C@@H](O)[C@H](NCc2cccnc2)C[C@@H]1COC,5,3,5,0.1943,74.610001,252.314
NATx,NATx256,O[C@H]1CC(C[C@H]1O)(CNCc1cn(nc1)C)COC,5,3,6,0.28369999,79.540001,269.345
NATx,NATx257,S(=O)(=O)(NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)C#C)CCC,3,1,6,0.65940797,49.41,270.397
NATx,NATx258,o1nc(cc1COC)CC1(N(CC)CC)COC1,4,0,7,1.74067,47.73,254.33
NATx,NATx259,o1nc(cc1C(OC)=O)C[C@H]1CNCC[C@H]1CC(O)=O,5,3,6,0.70406997,101.66,282.29599
NATx,NATx260,Fc1ccc(cc1)CN[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O,4,4,4,0.2843,72.720001,255.28899
NATx,NATx261,S(=O)(=O)(N1CCN2[C@@H](CN(Cc3ncccc3)C2=O)C1)C,4,0,3,0.22939999,73.82,310.37799
NATx,NATx262,FC1(F)CCC(N[C@@H]2CO[C@H](CNC(=O)C)[C@H]2O)CC1,4,3,5,0.4183,70.589996,292.32599
NATx,NATx263,S(=O)(=O)(N1CCN2[C@@H](CN(Cc3cccnc3)C2=O)C1)C,4,0,3,0.22939999,73.82,310.37799
NATx,NATx264,F[C@@H]1CNC[C@@H]1OCc1[nH]c2c(n1)cc(cc2)C,4,3,3,1.96422,49.939999,249.289
NATx,NATx265,S(=O)(=O)(N1C[C@@H](OC)COCC1)c1ccc(OC)cc1,5,0,4,0.73110002,65.07,301.36301
NATx,NATx266,s1cccc1-c1noc([C@@H](O)C)c1C(=O)N1CCC1,3,1,4,2.3978,66.57,278.332
NATx,NATx267,o1nc(C)c(C(O)=O)c1[C@H](NC(=O)c1nn(C)c(c1)C)C,5,3,5,1.6688401,110.25,292.29498
NATx,NATx268,o1nc(C)c(C(O)=O)c1[C@H](NC(=O)c1n(ccc1)C)C,4,3,5,1.96542,97.360001,277.28
NATx,NATx269,FC(F)(F)c1ccc(O[C@@H]2CN(CCOC2)C(=O)C)nc1,3,0,4,2.0380001,51.66,304.26801
NATx,NATx270,S(=O)(=O)(NC[C@@H]1n2c(nc3c2cc(OC)cc3)COC1)C,5,1,4,1.0273,82.449997,311.362
NATx,NATx271,O[C@H]1[C@@H](O)[C@H](NC2CCN(CC2)C(=O)C)C[C@@H]1CO,5,4,4,-1.3105,93.029999,272.345
NATx,NATx272,O(C)c1ccc(cc1)C(=O)N1C[C@H](NCC1)C(=O)N,4,2,4,-0.40549999,84.660004,263.297
NATx,NATx273,S(=O)(=O)(N1C[C@H](CC1)c1[nH]c2c(n1)cccc2C#N)C,5,2,3,1.183484,89.849998,290.34698
NATx,NATx274,o1nc(C)c(CNCC2(C[C@H](O)[C@H](O)C2)CO)c1C,5,4,5,0.14173999,98.75,270.32898
NATx,NATx275,o1c(nnc1C)[C@H]1CCN(C1)c1ncc(cc1)C#N,4,0,3,1.638604,78.839996,255.28099
NATx,NATx276,S(=O)(=O)(N1C[C@@H](Oc2ncc(cc2)C(F)(F)F)COCC1)CC,4,0,5,1.8412,68.730003,354.349
NATx,NATx277,O1C[C@@H](NC2CCCCC2)[C@H](O)[C@H]1CNC(=O)C,4,3,5,0.17309999,70.589996,256.34601
NATx,NATx278,S(=O)(=O)(N1C[C@@H](N(CC1)C(=O)CN)C(=O)N[C@H]1CCCNC1=O)C,6,3,6,-3.1877,141.91,361.423
NATx,NATx279,O1C[C@H]2N(c3c(cc(OC)cc3)CNCC2)C1=O,3,1,1,1.7801,50.799999,248.282
NATx,NATx280,o1nc(cc1CCO)CC1(NCC(C)C)COC1,4,2,7,0.76643997,67.519997,254.33
NATx,NATx281,O[C@H]1CC(C[C@H]1O)(CNC(=O)c1nccnc1)COC,6,3,6,-0.64520001,104.57,281.31198
NATx,NATx282,S(=O)(=O)(N1C[C@H](CC1)c1[nH]c2cc(ccc2n1)C(F)(F)F)C,4,2,3,2.6421001,66.059998,333.33398
NATx,NATx283,o1nc(cc1CN(C)C)CC1(NCCC)COC1,4,1,7,1.31367,50.529999,253.34599
NATx,NATx284,o1nc(cc1CN(C)C)C[C@H]1O[C@H](CN)[C@@H](O)CC1,5,2,5,0.41227001,84.75,269.345
NATx,NATx285,o1nc(cc1COC)CC1(NCC(C)C)COC1,4,1,7,1.64447,56.52,254.33
NATx,NATx286,S(=O)(=O)(N1C[C@H](CC1)c1[nH]c2cc(ccc2n1)C#N)C,5,2,3,1.183484,89.849998,290.34698
NATx,NATx287,S(=O)(=O)(N[C@H]1C[C@@H](Cc2noc(c2)COC)C1(C)C)C,4,1,6,1.59377,81.43,302.39499
NATx,NATx288,O1[C@H]2[C@H](OC[C@H]2O)[C@@H](NC(=O)NC2CCCCC2)C1,4,3,4,0.1454,79.82,270.32898
NATx,NATx289,O1C[C@H](OCCOC)CN(CC1)C1CCN(CC1)C,5,0,5,0.44440001,34.169998,272.38901
NATx,NATx290,O[C@H]1CC(C[C@H]1O)(CNCC1CC1)COCCOC,5,3,9,0.15099999,70.949997,273.37299
NATx,NATx291,o1nc(cc1-c1ccc(OC)cc1)CC1(N)COC1,4,1,4,1.62037,70.510002,260.293
NATx,NATx292,o1nc(-c2ccc(OC)cc2)c([C@@H](O)C)c1C(=O)NC,4,2,5,1.8586,84.589996,276.29199
NATx,NATx293,Clc1ccc(cc1)-c1noc(C(=O)N(C)C)c1[C@@H](O)C,3,1,4,2.8455999,66.57,294.73801
NATx,NATx294,O[C@H]1CC(C[C@H]1O)(CNCC1CCCC1)COC,4,3,6,0.91460001,61.720001,257.37399
NATx,NATx295,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)CC(C)C)C1)(C)C)C,4,0,3,0.68239999,43.860001,303.47101
NATx,NATx296,o1nc(cc1COc1ccccc1)CC1(N)COC1,4,1,5,1.79017,70.510002,260.293
NATx,NATx297,Fc1ccc(cc1)-c1noc(C(=O)N(C)C)c1[C@@H](O)C,3,1,4,2.3313,66.57,278.28299
NATx,NATx298,O1C[C@H](OC)CN(CC1)Cc1cc(ccc1)C#N,4,0,4,1.6718839,45.490002,246.31
NATx,NATx299,o1nc(-c2ccc(OC)cc2)c(C(=O)NC)c1[C@@H](O)C,4,2,5,1.8586,84.589996,276.29199
NATx,NATx300,Clc1ccc(cc1)-c1noc([C@H](N(C)C)C)c1C(O)=O,4,2,4,3.4112999,66.57,294.73801
NATx,NATx301,S(=O)(=O)(N[C@H](C)c1onc(C)c1C(O)=O)c1ccc(OC)cc1,6,3,6,1.82482,118.73,340.35599
NATx,NATx302,Fc1ccc(cc1)-c1noc([C@H](N(C)C)C)c1C(O)=O,4,2,4,2.8970001,66.57,278.28299
NATx,NATx303,o1nc(-c2ccccc2)c(C(=O)N(C)C)c1[C@@H](O)C,3,1,4,2.1921999,66.57,260.293
NATx,NATx304,O=C(N1CC(N2[C@@H](CN(CC2)C(C)C)C1)(C)C)C,3,0,2,1.0217,26.790001,253.39
NATx,NATx305,O1C[C@H](O)CN(CC1)Cc1ccc(N(C)C)cc1,3,1,3,1.2121,35.939999,250.342
NATx,NATx306,O[C@H]1CC(C[C@H]1O)(CNC1CCN(CC1)C)COC,5,3,5,-0.1814,64.959999,272.38901
NATx,NATx307,FC(F)(F)Oc1ccc(cc1)CN1C[C@@H](OC)COCC1,4,0,5,2.6988001,30.93,305.29599
NATx,NATx308,S(=O)(=O)(N1CCN2[C@H](CN(CC2(C)C)C(=O)C)C1)C(C)C,4,0,3,0.3515,60.93,317.45401
NATx,NATx309,S(=O)(=O)(N[C@H](C)c1onc(C)c1C(O)=O)c1ccc(cc1)C,5,3,5,2.12464,109.5,324.35699
NATx,NATx310,O(CC1(C[C@H](O)[C@H](O)C1)CN(C)C)c1cccnc1,5,2,5,0.52399999,65.82,266.341
NATx,NATx311,S(=O)(=O)(N[C@H](C)c1c(noc1C(O)=O)-c1ccc(OC)cc1)C,6,3,6,1.7541,118.73,340.35599
NATx,NATx312,o1nc(cc1C(C)(C)C)C[C@@H]1C[C@H](N)C1(C)C,2,1,3,2.88797,52.049999,236.35899
NATx,NATx313,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C(=O)NC(C)C)C1)(C)C)C,4,1,4,0.1444,72.959999,332.46899
NATx,NATx314,o1nc(cc1-c1ncccc1)CC1(N(C)C)COC1,4,0,4,1.60967,51.389999,259.30899
NATx,NATx315,O1[C@H](CNC(C)C)[C@H](N(CCN(C)C)C)[C@H](O)[C@@H]1CO,6,3,8,-1.033,68.199997,289.41998
NATx,NATx316,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)CC2CC2)C1)(C)C)C,4,0,3,0.4364,43.860001,301.45499
NATx,NATx317,S(=O)(=O)(N[C@H](C)c1onc(-c2ccc(OC)cc2)c1C(O)=O)C,6,3,6,1.7541,118.73,340.35599
NATx,NATx318,o1nc(-c2cccnc2)c(C(=O)NCC#C)c1[C@@H](O)C,4,2,6,1.248408,88.25,271.276
NATx,NATx319,S(=O)(=O)(NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(O)=O)C,4,3,6,1.8649,83.470001,303.423
NATx,NATx320,O=C(NC(C)C)N1CCN2[C@@H](C1)CN(CC2(C)C)C,3,1,3,0.81459999,38.82,268.405
NATx,NATx321,O=C(N1C[C@H](CC1)c1nc2c(n1C)cccc2)C,2,0,2,2.2683001,38.130001,243.31
NATx,NATx322,O1[C@H](CNC(C)C)[C@H](N2CCN(CC2)C)[C@H](O)[C@@H]1CO,6,3,5,-1.279,68.199997,287.40399
NATx,NATx323,Clc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)C)C,4,3,5,2.9858,92.43,308.72098
NATx,NATx324,O[C@H]1CC(C[C@H]1O)(CNCc1cccnc1)COC,5,3,6,0.58600003,74.610001,266.341
NATx,NATx325,O1CCN(CC1)[C@@H]1[C@@H]2OC[C@@H](O2)[C@@H](NCC2CC2)[C@@H]1O,6,2,4,-0.82859999,63.189999,284.35599
NATx,NATx326,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C2CCC2)C1)(C)C)C,4,0,2,0.57889998,43.860001,301.45499
NATx,NATx327,Fc1ccc(cc1)CNCC1(C[C@H](O)[C@H](O)C1)CO,4,4,5,0.676,72.720001,269.31598
NATx,NATx328,O1[C@H](CN(C)C)[C@H](N2CCC(CC2)C)[C@H](O)[C@@H]1CO,5,2,4,-0.2309,56.169998,272.38901
NATx,NATx329,O1[C@H](CNC(C)C)[C@H](N2CCCCC2)[C@H](O)[C@@H]1CO,5,3,5,-0.0405,64.959999,272.38901
NATx,NATx330,O=C1N2[C@@H](CN1c1ccccc1)CN(CC2)C(=O)C,2,0,2,1.1593,43.860001,259.30899
NATx,NATx331,Fc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)C)C,4,3,5,2.4714999,92.43,292.26599
NATx,NATx332,O1C[C@H](OCCOC)CN(CC1)Cc1ncccc1,5,0,6,1.2118,43.82,266.341
NATx,NATx333,O1C[C@H](OC)CN(CC1)Cc1ccc(OC)cc1,4,0,4,1.8088,30.93,251.32599
NATx,NATx334,Clc1cc(ccc1)CN[C@H](C)c1onc(C)c1C(O)=O,4,3,5,3.5473199,75.360001,294.73801
NATx,NATx335,O=C(N1C[C@H](CC)[C@@H](CC1)CC(=O)NCCC)C,2,1,7,1.7973,49.41,254.37399
NATx,NATx336,OC(=O)C[C@@H]1CCN(C[C@@H]1CC)C(=O)C(C)(C)C,3,2,5,2.3819001,57.610001,255.358
NATx,NATx337,O=C1N(CC[C@@H]2[C@H](C1)CCN(C2)C(=O)C)C1CC1,2,0,2,1.2558,40.619999,250.342
NATx,NATx338,O=C(NCC(C)C)[C@H]1N(CCC1)C(C(=O)NC)(C)C,3,2,7,0.74760002,61.439999,269.38901
NATx,NATx339,S(=O)(=O)(NCC1(C[C@H](O)[C@H](O)C1)COc1cccnc1)CC,6,3,7,-0.098300003,108.75,330.405
NATx,NATx340,O1CC(N2CCN3[C@@H](C2)CN(CC3(C)C)C(=O)C)C1,4,0,2,0.0121,36.02,267.37299
NATx,NATx341,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C(=O)C2CC2)C1)(C)C)C,4,0,3,-0.037,60.93,315.43799
NATx,NATx342,Clc1ccc(cc1)-c1noc([C@H](NC(=O)C)C)c1C(O)=O,4,3,5,2.9858,92.43,308.72098
NATx,NATx343,O=C1N2[C@@H](CN1c1ncccc1)CN(CC2)C(C)C,3,0,2,1.4162,39.68,260.341
NATx,NATx344,o1nc(-c2cccnc2)c(C(=O)NC(C)C)c1[C@@H](O)C,4,2,5,2.0236001,88.25,275.30798
NATx,NATx345,Clc1ccc(S(=O)(=O)NCC2(C[C@H](O)[C@H](O)C2)COC)cc1,5,3,6,0.76670003,95.860001,349.83499
NATx,NATx346,O=C1N(CC[C@@H]2[C@H](C1)CCN(C2)C(=O)NCC)CC(=O)N,3,2,5,-0.2383,95.739998,296.371
NATx,NATx347,Fc1ccc(cc1)CN[C@H](C)c1onc(C)c1C(O)=O,4,3,5,3.03302,75.360001,278.28299
NATx,NATx348,O1CC(=O)N[C@H](C1)[C@H](O)c1ccc(NC(=O)NCC)cc1,4,4,6,0.47189999,99.690002,293.323
NATx,NATx349,Fc1ccc(cc1)-c1noc([C@H](NC(=O)C)C)c1C(O)=O,4,3,5,2.4714999,92.43,292.26599
NATx,NATx350,O1CC(=O)N[C@H](CO)[C@H]1c1ccc(NC(=O)NCC)cc1,4,4,6,0.47189999,99.690002,293.323
NATx,NATx351,o1nc(C)c(C(O)=O)c1[C@H](NC(=O)c1ccccc1)C,4,3,5,2.26772,92.43,274.276
NATx,NATx352,O=C(N1CCN2[C@@H](C1)CN(CC2(C)C)C)C1CC1,3,0,2,0.63319999,26.790001,251.37399
NATx,NATx353,S(=O)(=O)(NCC1(C[C@H](O)[C@H](O)C1)COC)c1ccc(F)cc1,5,3,6,0.25240001,95.860001,333.38
NATx,NATx354,O1C[C@H](OCC(=O)N(C)C)CN(CC1)C(=O)N1CCOCC1,5,0,6,-0.75580001,71.550003,315.37
NATx,NATx355,O=C(NCC1CC1)[C@H]1N(CCC1)C(C(=O)NC)(C)C,3,2,7,0.50160003,61.439999,267.37299
NATx,NATx356,O=C(N1C[C@H](CC)[C@@H](CC1)CC(=O)NC1CC1)C,2,1,6,1.5497,49.41,252.358
NATx,NATx357,O(C[C@H]1C[C@@H](N(C)C)[C@H](O)[C@@H]1O)c1nc(ccc1)C,4,2,4,0.44071999,65.82,266.341
NATx,NATx358,O(CC(=O)N1CCN2[C@H](CN(CC2(C)C)C(=O)C)C1)C,4,0,4,-0.2137,53.09,283.37201
NATx,NATx359,Clc1ccc(cc1)C(=O)N[C@H](C)c1onc(C)c1C(O)=O,4,3,5,2.9211199,92.43,308.72098
NATx,NATx360,O=C(N1C[C@H](CC1)c1[nH]c2cc(ccc2n1)C#N)C,4,2,3,1.770384,72.779999,254.293
NATx,NATx361,O=C1N2[C@@H](CN1C)CN(CC2)C1CCN(CC1)C(=O)C,3,0,2,0.048900001,47.099998,280.37201
NATx,NATx362,s1ccnc1CN1CCN2[C@@H](C1)CN(CC2(C)C)C,4,0,2,1.6197,22.610001,280.44
NATx,NATx363,o1nc(-c2cccnc2)c(C(=O)NC2CC2)c1[C@@H](O)C,4,2,5,1.7776,88.25,273.29199
NATx,NATx364,Clc1ccc(cc1)-c1noc(C(=O)NCC(F)(F)F)c1[C@@H](O)C,3,2,6,3.4359,75.360001,348.70798
NATx,NATx365,S(=O)(=O)(NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)CN1CCCC1)C,4,1,5,0.3418,52.650002,301.45499
NATx,NATx366,S(=O)(=O)(NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)CN(CC#C)C)C,4,1,7,-0.18899199,52.650002,299.439
NATx,NATx367,FC(F)(F)c1cc(ccc1)CN[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O,4,4,5,1.4755,72.720001,305.29599
NATx,NATx368,O=C1N2[C@@H](CN1C1CCCCC1)CN(CC2)C(=O)C,2,0,2,1.2874,43.860001,265.35699
NATx,NATx369,OC[C@H]1N(c2ncccc2CN(CC1)C(C)C)C,3,1,2,1.7592,39.599998,249.358
NATx,NATx370,S=C(NC1CC1)NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)CC,2,2,6,1.7333,59.389999,267.44101
NATx,NATx371,O1CC(=O)N[C@H](C1)[C@H](O)c1ccc(NC(=O)COC)cc1,5,3,6,-0.084600002,96.889999,294.30701
NATx,NATx372,O[C@H]1[C@H](NCC(C)C)[C@H](C[C@H]1O)c1ccncc1,4,3,4,0.90490001,65.379997,250.342
NATx,NATx373,S1CCN(CC1)C[C@@H]1[C@@H]2C[C@@H]([N@](C1)CC2)CNS(=O)(=O)C,4,1,5,0.29480001,52.650002,333.521
NATx,NATx374,S(=O)(=O)(C)c1ccc(cc1)-c1nc([nH]c1)[C@H]1NCCOC1,6,3,3,1.2366,84.080002,307.37399
NATx,NATx375,O1C[C@H](Oc2cccnc2)CN(CC1)CC1CC1,4,0,4,1.5712,34.59,248.32599
NATx,NATx376,S(=O)(=O)(NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)CN(CC)CC)C,4,1,7,0.58780003,52.650002,303.47101
NATx,NATx377,Fc1ccc(cc1)-c1noc(C(=O)NCC(F)(F)F)c1[C@@H](O)C,3,2,6,2.9216001,75.360001,332.25299
NATx,NATx378,OC[C@H]1N(c2c(nccc2)CN(CC1)C(C)C)C,3,1,2,1.7592,39.599998,249.358
NATx,NATx379,O(C)c1cc2nc([nH]c2cc1)[C@H]1CCN(C1)C(=O)C,4,2,3,1.9073,58.220001,259.30899
NATx,NATx380,S=C(NC1CC1)NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)C#C,2,2,6,0.95650798,59.389999,263.409
NATx,NATx381,O=C(NCC#C)[C@H]1N(CCC1)[C@@H](C(=O)NC)C1CC1,3,2,8,-0.27519199,61.439999,263.341
NATx,NATx382,O1CC(=O)N[C@H](CO)[C@H]1c1ccc(NC(=O)COC)cc1,5,3,6,-0.084600002,96.889999,294.30701
NATx,NATx383,FC(F)(F)Oc1ccc(cc1)-c1nc([nH]c1)[C@H]1NCCOC1,5,3,4,2.7316999,59.169998,313.27899
NATx,NATx384,O=C(NCCN(C)C)[C@H]1N(CCC1)C(C(=O)NC)(C)C,4,2,8,-0.3468,64.68,284.40399
NATx,NATx385,o1nc(-c2cccnc2)c(C(=O)N2CCC2)c1[C@@H](O)C,4,1,4,1.7313,79.459999,273.29199
NATx,NATx386,O=C(NC(C)C)[C@H]1N(CCC1)[C@@H](C(=O)NC)C1CC1,3,2,7,0.5,61.439999,267.37299
NATx,NATx387,o1nc(cc1CO)CC1(NCc2ccncc2)COC1,5,2,6,1.1959701,80.410004,275.30798
NATx,NATx388,o1nc(cc1CO)CC1(NCc2cccnc2)COC1,5,2,6,1.1959701,80.410004,275.30798
NATx,NATx389,o1c(nnc1[C@H]1CCNC1)-c1ccc(N(C)C)cc1,3,1,3,1.8795,54.189999,258.32498
NATx,NATx390,o1nc(nc1[C@H]1NCCC1)-c1cccnc1NCCOC,5,2,6,1.7099,85.099998,289.33899
NATx,NATx391,Clc1ccc(NC(=O)N[C@H](C)c2onc(C)c2C(O)=O)cc1,4,4,6,3.31282,104.46,323.73599
NATx,NATx392,O1C[C@H](NCC1)c1[nH]cc(n1)-c1ccc(OC)cc1,5,3,3,1.8417,59.169998,259.30899
NATx,NATx393,s1cccc1-c1noc([C@@H](O)C)c1C(=O)NC(C)(C)C,3,2,5,3.0802,75.360001,294.375
NATx,NATx394,O1CCN(CC1)C(=O)N1C[C@@H](N(CC1)C(=O)COC)C(OC)=O,5,0,7,-1.2292,88.620003,329.353
NATx,NATx395,s1c2c(nc1[C@H]1CCN(C1)C(C)C)cccc2,2,0,2,3.494,16.129999,246.37799
NATx,NATx396,FC(F)(F)c1cc2[nH]c(nc2cc1)[C@H]1CCN(C1)C(=O)C,3,2,3,3.2290001,48.990002,297.28
NATx,NATx397,Clc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)NCC(F)(F)F,3,2,6,3.4359,75.360001,348.70798
NATx,NATx398,o1nc(cc1C(C)(C)C)C[C@H]1O[C@H](CN)[C@@H](O)CC1,4,2,4,1.38177,81.510002,268.35699
NATx,NATx399,S(CC(=O)N1C[C@H](N(CC1)C(=O)N1CCOCC1)C(OC)=O)C,4,0,7,-0.5126,79.389999,345.41998
NATx,NATx400,o1nc(-c2cccnc2)c(C(=O)NCCOC)c1[C@@H](O)C,5,2,7,1.2616,97.480003,291.30701
NATx,NATx401,O[C@H]1CC(C[C@H]1O)(CNC(=O)C1CC1)COCCOC,5,3,9,-0.3224,88.019997,287.35599
NATx,NATx402,[nH]1c2cccnc2nc1[C@H]1CCN(C1)CC(C)C,4,2,3,2.4031999,44.810001,244.342
NATx,NATx403,Fc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)NCC(F)(F)F,3,2,6,2.9216001,75.360001,332.25299
NATx,NATx404,O1C[C@H](OCC(=O)N(C)C)CN(CC1)C1CCOCC1,5,0,5,-0.028999999,51.240002,286.37198
NATx,NATx405,s1cc(nc1CN(CC#C)C)C1(O)CCN(CC1)C,4,1,5,1.699208,39.599998,279.40799
NATx,NATx406,O1C[C@H](Oc2cccnc2)CN(CC1)C1CCC1,4,0,3,1.7137001,34.59,248.32599
NATx,NATx407,O=C1N(CC(=O)N)C(=O)N2[C@H]1CN(CC2)C(=O)CC(C)(C)C,4,1,5,-0.6171,104.02,310.354
NATx,NATx408,S(=O)(=O)(C)c1ccc(O[C@@H]2CN(CCOC2)C(=O)C)cc1,5,0,4,0.71619999,72.910004,313.37399
NATx,NATx409,Clc1cc(ccc1)CN[C@@H]1C[C@H](COC)[C@@H](O)[C@H]1O,4,3,5,1.4527,61.720001,285.771
NATx,NATx410,O1c2c(OC1)cccc2CN[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O,6,4,4,-0.1261,91.18,281.30798
NATx,NATx411,O=C(NCCC)[C@H]1N(CCC1)[C@@H](C(=O)NC)C1CC1,3,2,8,0.50160003,61.439999,267.37299
NATx,NATx412,O=C(N1C[C@H](CC)[C@@H](CC1)CC(=O)NCC=C)C,2,1,7,1.5733,49.41,252.358
NATx,NATx413,o1nc(cc1CCO)C[C@@H]1C[C@H](N(C)C)C1(C)C,3,1,5,1.72814,49.5,252.358
NATx,NATx414,O(CC1(C[C@H](O)[C@H](O)C1)CNC(=O)C)c1cccnc1,5,3,6,0.098499998,91.68,280.32401
NATx,NATx415,o1nc(nc1[C@H]1NCCC1)-c1cc(OCCOC)ncc1,5,1,6,1.6768,82.300003,290.323
NATx,NATx416,o1nc(cc1C(O)(C)C)CC1(N(CC)CC)COC1,4,1,6,1.86677,58.73,268.35699
NATx,NATx417,O1C[C@H](Oc2ccc(OC)cc2)CN(CC1)C(=O)C,4,0,4,1.3213,48,265.30899
NATx,NATx418,s1cccc1-c1noc([C@@H](O)C)c1C(=O)N(CC#C)C,3,1,6,2.257108,66.57,290.34299
NATx,NATx419,o1nc(cc1CN(C)C)CC1(N(CC)CC)COC1,4,0,7,1.65587,41.740002,267.37299
NATx,NATx420,s1cc(nc1CN(CC)CC)C1(O)CCN(CC1)C,4,1,5,2.4760001,39.599998,283.44
NATx,NATx421,o1c(C)c(cc1C)C(=O)N[C@H](C)c1onc(C)c1C(O)=O,4,3,5,2.47756,105.57,292.29099
NATx,NATx422,FC(F)(F)c1ccc(O[C@@H]2CN(CCOC2)C(=O)C)cc1,3,0,4,2.6429999,38.77,303.28
NATx,NATx423,o1nc(nc1[C@H]1NCCC1)-c1ccc(nc1)NC(=O)COC,6,2,6,1.2365,102.17,303.32199
NATx,NATx424,o1nc(nc1[C@H]1NCCC1)-c1ccc(nc1)NCCOC,5,2,6,1.7099,85.099998,289.33899
NATx,NATx425,o1nc(nc1[C@H]1NCCC1)-c1ccc(OCCOC)nc1,5,1,6,1.6768,82.300003,290.323
NATx,NATx426,O(C(=O)C[C@@H]1CCN(C[C@@H]1CC)C(=O)NC(C)C)C,2,1,7,2.0156,58.639999,270.37299
NATx,NATx427,FC(F)(F)Oc1ccc(cc1)CN[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O,5,4,6,1.0438,81.949997,321.29498
NATx,NATx428,O1CC(N2CC[C@H](N(c3ncccc3C2)C)CO)C1,4,1,2,0.74959999,48.830002,263.341
NATx,NATx429,O=C(NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)C#C)C1CC1,2,1,5,0.85620803,32.34,232.327
NATx,NATx430,o1nc(-c2cccnc2)c(C(O)=O)c1[C@H](NC(=O)COC)C,6,3,7,1.3539,114.55,305.29001
NATx,NATx431,O1CC(N2CC[C@H](N(c3c(nccc3)C2)C)CO)C1,4,1,2,0.74959999,48.830002,263.341
NATx,NATx432,S(=O)(=O)(NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)CN(CC=C)C)C,4,1,7,0.36379999,52.650002,301.45499
NATx,NATx433,s1cccc1-c1noc([C@@H](O)C)c1C(=O)N(CCC)C,3,1,6,3.0339,66.57,294.375
NATx,NATx434,O1CC(N2CCC[C@H]2C(=O)NC(C)(C)C)(C1)C(=O)NC,4,2,6,-0.1195,70.669998,283.37201
NATx,NATx435,o1nc(cc1CCO)CC1(NCC(C)(C)C)COC1,4,2,7,1.15654,67.519997,268.35699
NATx,NATx436,o1nc(cc1CC(C)C)CC1(NCCC)COC1,3,1,7,2.18414,47.290001,252.358
NATx,NATx437,O1C[C@H](OCc2ccccc2)CN(CC1)C(=O)C,3,0,4,1.7169,38.77,249.31
NATx,NATx438,o1nc(C)c(CNCC2(C[C@H](O)[C@H](O)C2)COC)c1C,5,3,6,0.79584002,87.75,284.35599
NATx,NATx439,s1cccc1-c1noc([C@@H](O)C)c1C(=O)NC1CCC1,3,2,5,2.8341999,75.360001,292.35901
NATx,NATx440,O1[C@H](CN)[C@H](N2CCN(CC2)c2ncccn2)[C@H](O)[C@@H]1CO,7,3,4,-1.9535,107.97,309.37
NATx,NATx441,Fc1ccc(cc1)CN[C@@H]1C[C@H](COC)[C@@H](O)[C@H]1O,4,3,5,0.93839997,61.720001,269.31598
NATx,NATx442,o1nc(cc1COC)CC1(NCC(C)(C)C)COC1,4,1,7,2.03457,56.52,268.35699
NATx,NATx443,O1[C@H]2[C@H](O[C@@H](C2)CC(=O)NC(C)C)[C@H](O)[C@H]1CN(C)C,5,2,6,-0.25150001,71.029999,286.37198
NATx,NATx444,s1cccc1-c1noc([C@@H](O)C)c1C(=O)N(CC)CC,3,1,6,3.0339,66.57,294.375
NATx,NATx445,FC(F)(F)Oc1ccc(NC(=O)N2C[C@@H](OC)COCC2)cc1,4,1,6,2.4642999,60.029999,334.29401
NATx,NATx446,o1c(nnc1[C@H]1CCN(C1)C)-c1ccccc1OC,4,0,3,2.1643,51.389999,259.30899
NATx,NATx447,o1c(nnc1C(C)(C)C)[C@H]1CCN(C1)C(=O)C1CC1,3,0,4,2.0929999,59.23,263.341
NATx,NATx448,O1CCC(N2CCN3[C@@H](C2)CN(CC3(C)C)C)CC1,4,0,1,0.87559998,18.950001,267.41699
NATx,NATx449,o1nc(-c2cc(OC)c(OC)cc2)c(C(=O)NC)c1[C@@H](O)C,5,2,6,1.8672,93.82,306.31799
NATx,NATx450,O1C[C@H](OCCC(C)C)CN(CC1)C1CCOCC1,4,0,5,1.9289,30.93,271.401
NATx,NATx451,O(C[C@@H]1N(CCC1)C[C@@H]1[C@@H]2C[C@@H]([N@](C1)CC2)CN)C,4,1,5,0.76630002,41.73,267.41699
NATx,NATx452,o1nc(-c2ccc(OC)cc2)c([C@@H](O)C)c1C(=O)N(C)C,4,1,5,2.2007999,75.800003,290.319
NATx,NATx453,O[C@H]1[C@H](NCC(O)(C)C)[C@H](C[C@H]1O)C1CCCCC1,4,4,4,1.0375,72.720001,271.401
NATx,NATx454,O1C[C@H](O)CN(CC1)Cc1cc2c(nc1)cccc2,4,1,2,1.6943001,45.59,258.32098
NATx,NATx455,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C(=O)C(C)(C)C)C1)(C)C)C,4,0,3,0.59909999,60.93,331.48099
NATx,NATx456,O[C@H]1[C@H](NCC(C)C)[C@H](C[C@H]1O)C1CCCCC1,3,3,4,1.9226,52.490002,255.40199
NATx,NATx457,O=C(N1CC(N2[C@H](C1)CN(CC2)CC(C)C)(C)C)C,3,0,3,1.2693,26.790001,267.41699
NATx,NATx458,Clc1ccc(cc1)-c1noc(C(=O)NCC#C)c1[C@@H](O)C,3,2,6,2.506808,75.360001,304.733
NATx,NATx459,o1nc(-c2ccc(OC)cc2)c(C(O)=O)c1[C@H](N(C)C)C,5,2,5,2.7665,75.800003,290.319
NATx,NATx460,o1nc(-c2ccc(OC)cc2)c(C(=O)N(C)C)c1[C@@H](O)C,4,1,5,2.2007999,75.800003,290.319
NATx,NATx461,Fc1ccc(cc1)-c1noc(C(=O)NCC#C)c1[C@@H](O)C,3,2,6,1.9925081,75.360001,288.27798
NATx,NATx462,FC(F)(F)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CN(C)C)nc1,4,2,6,1.8543,65.82,334.33798
NATx,NATx463,O=C(N1CCN2[C@@H](C1)CN(CC2(C)C)C)C(C)(C)C,3,0,2,1.2693,26.790001,267.41699
NATx,NATx464,O1C[C@H](OC)CN(CC1)Cc1ccc(N(C)C)cc1,3,0,4,1.8662,24.940001,264.36899
NATx,NATx465,O1[C@H](CNC2CCOCC2)[C@H](N(CCC)C)[C@H](O)[C@@H]1CO,6,3,7,-0.414,74.190002,302.41501
NATx,NATx466,O1[C@@H]2O[C@H](C1)[C@@H](NCC1CC1)[C@H](O)[C@@H]2N1CCN(CC1)C,6,2,4,-0.91339999,57.200001,297.39899
NATx,NATx467,O1[C@H](CNC2CCOCC2)[C@H](N2CCOCC2)[C@H](O)[C@@H]1CO,7,3,5,-1.4236,83.419998,316.39798
NATx,NATx468,s1c2c(nc1[C@H]1CCN(C1)CC(C)C)cccc2,2,0,3,3.7416,16.129999,260.405
NATx,NATx469,Fc1ccc(cc1)-c1onc(c1)CC1(N(C)C)COC1,3,0,4,2.35377,38.5,276.311
NATx,NATx470,o1nc(-c2ccccc2)c(C(=O)NCC#C)c1[C@@H](O)C,3,2,6,1.853408,75.360001,270.28799
NATx,NATx471,O=C(N1CC(N2[C@H](C1)CN(CC2)C(=O)NC(C)C)(C)C)C,3,1,4,0.7313,55.889999,296.41501
NATx,NATx472,o1nc(cc1-c1cc(O)ccc1)CC1(N(C)C)COC1,4,1,4,1.92027,58.73,274.32001
NATx,NATx473,O1[C@@H]2O[C@H](C1)[C@@H](NCC1CC1)[C@H](O)[C@@H]2N1CCCCC1,5,2,4,0.3251,53.959999,282.384
NATx,NATx474,o1c(nnc1C)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CO,3,1,4,2.76739,59.150002,264.36899
NATx,NATx475,O1[C@H](CNC2CCOCC2)[C@H](N2CCCC2)[C@H](O)[C@@H]1CO,6,3,5,-0.66000003,74.190002,300.39899
NATx,NATx476,Clc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)NCC#C,3,2,6,2.506808,75.360001,304.733
NATx,NATx477,O(C)c1cc(ccc1)CNCC1(C[C@H](O)[C@H](O)C1)CO,5,4,6,0.54549998,81.949997,281.35199
NATx,NATx478,o1nc(-c2ccc(OC)cc2)c([C@H](NC(=O)C)C)c1C(O)=O,5,3,6,2.3410001,101.66,304.302
NATx,NATx479,O=C(N1CC(N2[C@@H](CN(CC2)CC2CC2)C1)(C)C)C,3,0,3,1.0233001,26.790001,265.401
NATx,NATx480,o1nc(C)c(C(O)=O)c1[C@H](NC(=O)c1cc2OCOc2cc1)C,6,3,5,1.99642,110.89,318.285
NATx,NATx481,Fc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)NCC#C,3,2,6,1.9925081,75.360001,288.27798
NATx,NATx482,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C(=O)N2CCOCC2)C1)(C)C)C,5,0,3,-0.52139997,73.400002,360.479
NATx,NATx483,Clc1ccc(cc1)-c1noc(C(=O)NC(C)C)c1[C@@H](O)C,3,2,5,3.2820001,75.360001,308.76498
NATx,NATx484,O1[C@H](CNC(C)C)[C@H](N2CCC(CC2)C)[C@H](O)[C@@H]1CO,5,3,5,0.20550001,64.959999,286.41599
NATx,NATx485,Clc1ccc(cc1)-c1noc(C(=O)NCCOC)c1[C@@H](O)C,4,2,7,2.52,84.589996,324.76401
NATx,NATx486,O=C(N1CC(N2[C@@H](CN(CC2)C2CCC2)C1)(C)C)C,3,0,2,1.1658,26.790001,265.401
NATx,NATx487,Fc1ccc(cc1)CNCC1(C[C@H](O)[C@H](O)C1)COC,4,3,6,1.3301001,61.720001,283.34299
NATx,NATx488,O(C)c1ccc(cc1)CNCC1(C[C@H](O)[C@H](O)C1)CO,5,4,6,0.54549998,81.949997,281.35199
NATx,NATx489,Fc1ccc(cc1)-c1noc(C(=O)NC(C)C)c1[C@@H](O)C,3,2,5,2.7677,75.360001,292.31
NATx,NATx490,S(=O)(=O)(NCC1(C[C@H](O)[C@H](O)C1)COc1ccccc1)CC,5,3,7,0.50669998,95.860001,329.41699
NATx,NATx491,Fc1ccc(cc1)-c1noc(C(=O)NCCOC)c1[C@@H](O)C,4,2,7,2.0057001,84.589996,308.30899
NATx,NATx492,O1CCN(CC1)C(=O)N1CCN2[C@@H](C1)CN(CC2(C)C)C,4,0,2,0.1488,39.259998,296.41501
NATx,NATx493,Fc1cc2nc([nH]c2cc1)[C@H]1CCN(C1)CC(C)C,3,2,3,3.1473,31.92,261.34399
NATx,NATx494,S(=O)(=O)(NCC1(C[C@H](O)[C@H](O)C1)COc1nc(ccc1)C)CC,5,3,7,0.21012001,108.75,344.43201
NATx,NATx495,O1C[C@H](O)CN(CC1)Cc1c2c(n(c1)C)cccc2,3,1,2,1.997,37.630001,260.33701
NATx,NATx496,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN(CC)CC)C(=O)C,4,2,8,1.6776,60.849998,284.39999
NATx,NATx497,o1nc(-c2cccnc2)c(C(=O)NC(C)(C)C)c1[C@@H](O)C,4,2,5,2.4137001,88.25,289.33499
NATx,NATx498,OC[C@H]1N(c2nc(ccc2CN(CC1)C(C)C)C)C,3,1,2,2.06762,39.599998,263.38501
NATx,NATx499,O(C)c1cc2nc([nH]c2cc1)[C@H]1CCN(C1)C(=O)NCC,4,3,5,2.0903001,70.25,288.35098
NATx,NATx500,O=C(NC1CCCC1)[C@H]1N(CCC1)C(C(=O)NC)(C)C,3,2,6,1.0342,61.439999,281.39999
NATx,NATx501,o1nc(-c2cccnc2)c(C(=O)N(CC#C)C)c1[C@@H](O)C,4,1,6,1.590608,79.459999,285.30301
NATx,NATx502,o1nc(-c2ccccc2)c(C(=O)NC(C)C)c1[C@@H](O)C,3,2,5,2.6285999,75.360001,274.32001
NATx,NATx503,S(=O)(=O)(NCC1(C[C@H](O)[C@H](O)C1)COc1ncc(cc1)C(F)(F)F)CC,5,3,8,1.232,108.75,398.40198
NATx,NATx504,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C2CCOCC2)C1)(C)C)C,5,0,2,0.2054,53.09,331.48099
NATx,NATx505,o1nc(C)c(C(O)=O)c1[C@H](NCc1ccc(OC)cc1)C,5,3,6,2.9025199,84.589996,290.319
NATx,NATx506,O[C@H]1[C@H](NCC(O)(C)C)[C@H](C[C@H]1O)c1ccccc1,4,4,4,0.62480003,72.720001,265.353
NATx,NATx507,o1nc(-c2ccc(OC)cc2)c(C(O)=O)c1[C@H](NC(=O)C)C,5,3,6,2.3410001,101.66,304.302
NATx,NATx508,Clc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)NC(C)C,3,2,5,3.2820001,75.360001,308.76498
NATx,NATx509,O=C(N1CCN2[C@@H](C1)CN(CC2(C)C)C(=O)C)C1CC1,3,0,3,0.5499,43.860001,279.384
NATx,NATx510,OC(=O)C[C@@H]1CCN(C[C@@H]1CC)C(=O)CCCCC,3,2,8,2.9161,57.610001,269.38498
NATx,NATx511,O[C@H]1[C@H](NCC(C)C)[C@H](C[C@H]1O)c1ccccc1,3,3,4,1.5099,52.490002,249.35399
NATx,NATx512,O(CC1(C[C@H](O)[C@H](O)C1)CNCC1CC1)c1nccnc1,5,3,7,0.35699999,87.5,293.367
NATx,NATx513,OC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)C,3,3,6,2.4518001,66.400002,267.36899
NATx,NATx514,Fc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)NC(C)C,3,2,5,2.7677,75.360001,292.31
NATx,NATx515,O=C(NCC#C)[C@H]1N(CCC1)[C@H](CC(C)C)C(=O)NC,3,2,9,0.360908,61.439999,279.384
NATx,NATx516,O[C@H]1[C@H](NCC2CC2)[C@H](C[C@H]1O)c1ccccc1,3,3,4,1.2639,52.490002,247.338
NATx,NATx517,O=C(NC1CC1)[C@H]1N(CCC1)[C@H](CC(C)C)C(=O)NC,3,2,8,0.8901,61.439999,281.39999
NATx,NATx518,O1[C@H](CN)[C@H](N(CCc2ccccc2)C)[C@H](O)[C@@H]1CO,5,3,6,-0.39122999,78.949997,280.36798
NATx,NATx519,O=C(N1CCCCC1)[C@H]1N(CCC1)C(C(=O)NC)(C)C,3,1,5,0.98790002,52.650002,281.39999
NATx,NATx520,O=C1N(C[C@H](N(C)C)CCC[C@H](C1)C(=O)NC1CC1)C,3,1,4,0.84380001,52.650002,281.39999
NATx,NATx521,Clc1ccc(cc1)-c1noc(C(=O)NC2CC2)c1[C@@H](O)C,3,2,5,3.036,75.360001,306.74899
NATx,NATx522,OC[C@H]1N(c2nc(ccc2CN(CC1)CCC)C)C,3,1,3,2.0692201,39.599998,263.38501
NATx,NATx523,o1nc(-c2ccccc2)c(C(=O)NC2CC2)c1[C@@H](O)C,3,2,5,2.3826001,75.360001,272.30399
NATx,NATx524,o1nc(cc1CO)CC1(NCc2ccccc2O)COC1,5,3,6,1.50657,87.75,290.319
NATx,NATx525,O=C(NC(C)(C)C)[C@H]1N(CCC1)[C@@H](C(=O)NC)C1CC1,3,2,7,0.8901,61.439999,281.39999
NATx,NATx526,O1C[C@H](Oc2nccnc2)CN(CC1)Cc1cccnc1,5,0,4,1.4177999,60.369999,286.33499
NATx,NATx527,S(=O)(=O)(NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)CN1CCN(CC1)C)C,5,1,5,-0.50660002,55.889999,330.49701
NATx,NATx528,o1nc(C)c(C(O)=O)c1[C@H](NC(=O)c1ccc(OC)cc1)C,5,3,6,2.27632,101.66,304.302
NATx,NATx529,S(=O)(=O)(NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)CN1CCCCC1)C,4,1,5,0.73189998,52.650002,315.48199
NATx,NATx530,Fc1ccc(cc1)-c1noc(C(=O)NC2CC2)c1[C@@H](O)C,3,2,5,2.5216999,75.360001,290.29401
NATx,NATx531,Fc1ccccc1CNC1(COC1)Cc1noc(c1)CO,4,2,6,1.94007,67.519997,292.31
NATx,NATx532,O=C(NC)C1(N2CCC[C@H]2C(=O)N2CCCC2)CCC1,3,1,5,0.74190003,52.650002,279.384
NATx,NATx533,Clc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)NC1CC1,3,2,5,3.036,75.360001,306.74899
NATx,NATx534,FC(F)(F)CNC(=O)c1onc(-c2ccc(OC)cc2)c1[C@@H](O)C,4,2,7,2.7911,84.589996,344.289
NATx,NATx535,O=C1N2[C@@H](CN1C1CCCCC1)CN(CC2)C(C)C,2,0,2,2.1493001,26.790001,265.401
NATx,NATx536,Clc1ccc(cc1)-c1noc([C@H](NS(=O)(=O)C(C)C)C)c1C(O)=O,5,3,6,3.1775,109.5,372.82898
NATx,NATx537,Clc1cc(ccc1)CNC1(COC1)Cc1noc(c1)CO,4,2,6,2.45437,67.519997,308.76498
NATx,NATx538,o1nc(-c2cccnc2)c(C(=O)N(CC)CC)c1[C@@H](O)C,4,1,6,2.3673999,79.459999,289.33499
NATx,NATx539,FC(F)(F)c1ncc(cc1)[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1NCC1CC1,4,3,5,1.9892,65.379997,316.323
NATx,NATx540,O=C1N(CC[C@@H]2[C@H](C1)CCN(C2)C(=O)NCC=C)CC(=O)N,3,2,6,-0.0722,95.739998,308.38199
NATx,NATx541,Fc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)NC1CC1,3,2,5,2.5216999,75.360001,290.29401
NATx,NATx542,O(CC1(C[C@H](O)[C@H](O)C1)CNC(C)C)c1cccnc1,5,3,6,0.96039999,74.610001,280.36798
NATx,NATx543,O=C(NCCC)[C@H]1N(CCC1)[C@H](CC(C)C)C(=O)NC,3,2,9,1.1377,61.439999,283.41599
NATx,NATx544,S(=O)(=O)(N[C@H](C)c1onc(-c2ccc(F)cc2)c1C(O)=O)C(C)C,5,3,6,2.6631999,109.5,356.37399
NATx,NATx545,s1c2c(nc1[C@H]1CCN(C1)C(=O)C1CC1)cccc2,2,0,3,3.0222001,33.200001,272.37201
NATx,NATx546,O1C[C@H](OC)CN(CC1)Cc1c2c([nH]c1)cccc2,3,1,3,2.2815001,37.490002,260.33701
NATx,NATx547,o1nc(-c2ccccc2)c(C(=O)N2CCC2)c1[C@@H](O)C,3,1,4,2.3362999,66.57,272.30399
NATx,NATx548,FC(F)(F)c1cc(ccc1)CN[C@@H]1C[C@H](COC)[C@@H](O)[C@H]1O,4,3,6,2.1296,61.720001,319.323
NATx,NATx549,o1nc(-c2cccnc2)c(C(=O)N(CCC)C)c1[C@@H](O)C,4,1,6,2.3673999,79.459999,289.33499
NATx,NATx550,O=C(N1CCC1)[C@H]1N(CCC1)[C@H](CC(C)C)C(=O)NC,3,1,7,0.84380001,52.650002,281.39999
NATx,NATx551,o1nc(cc1CO)CC1(NCc2ccccc2)COC1,4,2,6,1.80097,67.519997,274.32001
NATx,NATx552,Clc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)N1CCC1,3,1,4,2.9897001,66.57,306.74899
NATx,NATx553,Clc1ccc(cc1)-c1noc(C(=O)N2CCC2)c1[C@@H](O)C,3,1,4,2.9897001,66.57,306.74899
NATx,NATx554,S(=O)(=O)(N[C@H](C)c1onc(-c2cccnc2)c1C(O)=O)CC(C)C,6,3,7,2.1666999,122.39,353.39899
NATx,NATx555,O1C[C@H](Oc2ccccc2)CN(CC1)C1CCC1,3,0,3,2.3187001,21.700001,247.338
NATx,NATx556,o1nc(-c2ccccc2)c(C(=O)NCCOC)c1[C@@H](O)C,4,2,7,1.8666,84.589996,290.319
NATx,NATx557,O1CC(=O)N[C@H](CO)[C@H]1c1ccc(NC(=O)NC(C)C)cc1,4,4,6,0.86040002,99.690002,307.35001
NATx,NATx558,o1nc(cc1-c1ncccc1)CC1(NCCC)COC1,4,1,6,2.0476699,60.18,273.336
NATx,NATx559,Clc1ccc(cc1)CNC1(COC1)Cc1noc(c1)CO,4,2,6,2.45437,67.519997,308.76498
NATx,NATx560,Fc1ccc(cc1)-c1noc(C(=O)N2CCC2)c1[C@@H](O)C,3,1,4,2.4754,66.57,290.29401
NATx,NATx561,Fc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)N1CCC1,3,1,4,2.4754,66.57,290.29401
NATx,NATx562,O1[C@@H]2O[C@H](C1)[C@@H](NCc1ccncc1)[C@H](O)[C@@H]2NCCOC,7,3,7,-0.47319999,84.870003,309.366
NATx,NATx563,O(CC1(C[C@H](O)[C@H](O)C1)CNC(=O)C)c1ccccc1,4,3,6,0.70349997,78.790001,279.336
NATx,NATx564,FC(F)(F)CNC(=O)c1c(noc1[C@@H](O)C)-c1ccc(OC)cc1,4,2,7,2.7911,84.589996,344.289
NATx,NATx565,Clc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)NCCOC,4,2,7,2.52,84.589996,324.76401
NATx,NATx566,O1CCC(N[C@@H]2[C@H](C[C@@H](O)[C@H]2O)c2cccnc2)CC1,5,3,3,0.42789999,74.610001,278.35199
NATx,NATx567,O=C1N2[C@@H](CN1C1CCCCC1)CN(CC2)C(=O)NCC,2,1,4,1.4704,55.889999,294.39899
NATx,NATx568,O=C(N(CC)CC)[C@H]1N(CCC1)[C@@H](C(=O)NC)C1CC1,3,1,8,0.84380001,52.650002,281.39999
NATx,NATx569,Fc1ccc(cc1)CNC1(COC1)Cc1noc(c1)CO,4,2,6,1.94007,67.519997,292.31
NATx,NATx570,FC(F)(F)c1cc2[nH]c(nc2cc1)[C@H]1CCN(C1)C(C)C,3,2,3,4.0908999,31.92,297.32401
NATx,NATx571,O(CC1(C[C@H](O)[C@H](O)C1)CNC(=O)C)c1nc(ccc1)C,4,3,6,0.40691999,91.68,294.35098
NATx,NATx572,Fc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)NCCOC,4,2,7,2.0057001,84.589996,308.30899
NATx,NATx573,[nH]1c2cc(ccc2nc1[C@H]1CCN(C1)C(C)C)C#N,4,2,3,2.6322839,55.709999,254.33699
NATx,NATx574,O1CC(N2CC[C@H](N(c3nc(ccc3C2)C)C)CO)C1,4,1,2,1.05802,48.830002,277.36798
NATx,NATx575,S(=O)(=O)(N1CCNC[C@@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)N)C,5,3,7,-0.83969998,121.6,360.479
NATx,NATx576,O1C[C@H](OCC(=O)N(C)C)CN(CC1)C1CCN(CC1)C,5,0,5,-0.1138,45.25,299.41501
NATx,NATx577,O=C1N(CC[C@@H]2[C@H](C1)CCNC2)c1ccccc1,2,1,1,2.0390999,32.34,244.338
NATx,NATx578,O[C@H]1CC(C[C@H]1O)(CNCc1cn(nc1)C)COCCOC,6,3,9,0.3003,88.769997,313.39798
NATx,NATx579,FC(F)(F)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNC(=O)C)nc1,4,3,7,1.4288,91.68,348.32098
NATx,NATx580,s1cccc1C1=CC=C2N(C[C@H]3C[C@@H]2CNC3)C1=O,2,1,1,2.0969,32.34,272.37201
NATx,NATx581,O1[C@H]2[C@H](O[C@@H](C2)CC(=O)NC(C)C)[C@H](O)[C@H]1CNC(C)C,5,3,7,0.1849,79.82,300.39899
NATx,NATx582,o1nc(cc1CCCC)C[C@H]1CNCC[C@H]1CC(O)=O,4,3,7,2.26004,75.360001,280.36798
NATx,NATx583,o1nc(-c2cccnc2)c(C(=O)NC2CCC2)c1[C@@H](O)C,4,2,5,2.1677001,88.25,287.319
NATx,NATx584,S(=O)(=O)(Nc1ccc(cc1)[C@H]1OCC(=O)N[C@@H]1CO)CC(C)C,5,3,6,0.72820002,104.73,342.41599
NATx,NATx585,o1nc(C)c(C(O)=O)c1[C@H](NC(=O)c1[nH]c2c(n1)cccc2)C,6,5,5,2.1440201,121.11,314.30099
NATx,NATx586,s1cc(nc1CN(CC)CC)C1(O)CCN(CC1)CC,4,1,6,2.8661001,39.599998,297.46701
NATx,NATx587,[nH]1c2c(nc1[C@H]1CCN(C1)C(C)C)cc(cc2)C,3,2,2,3.06902,31.92,243.35399
NATx,NATx588,O1c2c(OC1)cccc2CN[C@@H]1C[C@H](COC)[C@@H](O)[C@H]1O,6,3,5,0.528,80.18,295.33499
NATx,NATx589,O(CC1(C[C@H](O)[C@H](O)C1)CNC1CCC1)c1nccnc1,5,3,6,0.49950001,87.5,293.367
NATx,NATx590,O=C(NCC(C)C)[C@H]1N(CCC1)[C@@H](C(=O)NC)C1CC1,3,2,8,0.74760002,61.439999,281.39999
NATx,NATx591,O(C)c1cc(ccc1)CN[C@@H]1C[C@H](COC)[C@@H](O)[C@H]1O,5,3,6,0.80790001,70.949997,281.35199
NATx,NATx592,o1nc(-c2cccnc2)c(C(=O)N2CCCC2)c1[C@@H](O)C,4,1,4,2.1214001,79.459999,287.319
NATx,NATx593,Clc1ccc(S(=O)(=O)N2C[C@@H](Oc3nccnc3)COCC2)cc1,5,0,4,1.5985,81.620003,369.82898
NATx,NATx594,OC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)C(O)=O,5,5,7,1.5165,103.7,297.35098
NATx,NATx595,s1c2c(nc1C(=O)N[C@H](C)c1onc(C)c1C(O)=O)cccc2,5,3,5,2.8774199,105.32,331.35199
NATx,NATx596,Clc1nccc(c1)C(=O)N1C[C@H](CC)[C@@H](CC1)CC(O)=O,4,2,5,2.698,70.5,310.78101
NATx,NATx597,O[C@H]1[C@@H](O)[C@H](N(C)C)C[C@@H]1Cn1nnc(c1)-c1cccnc1,6,2,4,0.2784,87.300003,303.366
NATx,NATx598,S=C(NC1CCCCC1)N[C@@H]1[C@H]2OC[C@@H](OCC(=O)N)[C@H]2OC1,5,3,7,-0.18009999,126.93,343.448
NATx,NATx599,o1nc(nc1[C@H]1NCCC1)-c1cc(ncc1)N1CCOCC1,5,1,3,1.4881999,76.309998,301.35001
NATx,NATx600,o1nc(-c2ccccc2)c(C(O)=O)c1[C@H](NC(=O)COC)C,5,3,7,1.9589,101.66,304.302
NATx,NATx601,o1nc(C)c(C(O)=O)c1[C@H](NC(=O)Cc1ccccc1)C,4,3,6,2.1965899,92.43,288.30298
NATx,NATx602,OC[C@H]1N(c2ncccc2CN(CC1)CC1CC1)C,3,1,3,1.7608,39.599998,261.36899
NATx,NATx603,S(CC(=O)N1CC[C@H](NC(=O)NC(C)C)[C@H]1C(=O)N(CC(=O)N)C)C,4,3,11,-1.0298001,124.84,373.478
NATx,NATx604,O1C[C@@H](n2c(nc3c2cc(OC)cc3)C1)CNC(C)C,4,1,4,2.4761,48.310001,275.35199
NATx,NATx605,Clc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)COC)C,5,3,7,2.6122999,101.66,338.74698
NATx,NATx606,O1[C@H](CN)[C@H](N2CCN(CC2)c2ncccc2)[C@H](O)[C@@H]1CO,6,3,4,-1.3485,95.080002,308.38199
NATx,NATx607,Clc1ccc(cc1)-c1noc([C@H](NC(=O)COC)C)c1C(O)=O,5,3,7,2.6122999,101.66,338.74698
NATx,NATx608,O1CC(=O)N[C@H](CO)[C@H]1c1ccc(NC(=O)C2CC2)cc1,4,3,5,0.67900002,87.660004,290.319
NATx,NATx609,S(=O)(=O)(N1C[C@@H](Oc2nccnc2)COCC1)c1ccc(F)cc1,5,0,4,1.0842,81.620003,353.37399
NATx,NATx610,S(=O)(=O)(C)c1cc2nc3n(c2cc1)[C@H](COC3)CNC(C)C,5,1,4,1.8710001,73.220001,323.41699
NATx,NATx611,O1C[C@@H](n2c(nc3cc(OC)ccc23)C1)CNC(C)C,4,1,4,2.4761,48.310001,275.35199
NATx,NATx612,Fc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)COC)C,5,3,7,2.098,101.66,322.29199
NATx,NATx613,s1cc(nc1CN(CC#C)C)C1(O)CCN(CC1)C(=O)C,4,1,6,1.615908,56.669998,307.418
NATx,NATx614,FC(F)(F)Oc1ccc(cc1)CN[C@@H]1C[C@H](COC)[C@@H](O)[C@H]1O,5,3,7,1.6979001,70.949997,335.32199
NATx,NATx615,Fc1ccc(cc1)-c1noc([C@H](NC(=O)COC)C)c1C(O)=O,5,3,7,2.098,101.66,322.29199
NATx,NATx616,o1nc(C)c(C(O)=O)c1[C@H](NC(=O)COc1ccccc1)C,5,3,7,2.0329199,101.66,304.302
NATx,NATx617,o1nc(cc1C(O)(C)C)CC1(NCC(C)(C)C)COC1,4,2,6,2.16067,67.519997,282.384
NATx,NATx618,S(CC(=O)N1CCN2[C@@H](C1)C(=O)N(CC(=O)N)C2=O)c1ccncc1,5,1,6,-0.866,116.91,363.39801
NATx,NATx619,o1nc(nc1[C@H]1NCCC1)-c1ccc(nc1)N1CCOCC1,5,1,3,1.4881999,76.309998,301.35001
NATx,NATx620,S(=O)(=O)(N[C@H]1C[C@@H](Cc2noc(c2)C(C)(C)C)C1(C)C)C,3,1,5,2.4784701,72.199997,314.44998
NATx,NATx621,s1cc(nc1CN(CC)CC)C1(O)CCN(CC1)C(=O)C,4,1,6,2.3927,56.669998,311.44998
NATx,NATx622,O1C[C@H](OCC(=O)N(C)C)CN(CC1)Cc1ncccc1,5,0,6,0.65359998,54.900002,293.367
NATx,NATx623,Fc1ccc(cc1)C(=O)NCC1(C[C@H](O)[C@H](O)C1)COC,4,3,6,0.70389998,78.790001,297.32599
NATx,NATx624,OC(=O)C[C@@H]1CCN(C[C@@H]1CC)C(=O)c1cccnc1,4,2,5,2.0446,70.5,276.336
NATx,NATx625,N12[C@@H](CN(CC1)C1CCCCC1)CN(CC2(C)C)C,3,0,1,2.0293,9.7200003,265.44501
NATx,NATx626,n1cc(ccc1)CN1CCN2[C@@H](C1)CN(CC2(C)C)C,4,0,2,1.5582,22.610001,274.41199
NATx,NATx627,n1ccccc1CN1CCN2[C@@H](C1)CN(CC2(C)C)C,4,0,2,1.5582,22.610001,274.41199
NATx,NATx628,O[C@H]1CC(C[C@H]1O)(CNCC1CCCC1)COCCOC,5,3,9,0.93120003,70.949997,301.427
NATx,NATx629,o1nc(-c2cc(OC)c(OC)cc2)c(C(=O)N(C)C)c1[C@@H](O)C,5,1,6,2.2093999,85.029999,320.345
NATx,NATx630,O1C[C@H](OCCC(C)C)CN(CC1)C1CCN(CC1)C,4,0,5,1.8441,24.940001,284.444
NATx,NATx631,O1[C@@H]2O[C@H](C1)[C@@H](NCC1CCCCC1)[C@H](O)[C@@H]2NCCOC,6,3,7,0.2455,71.980003,314.42599
NATx,NATx632,S(=O)(=O)(C)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CN(C)C)cc1,6,2,6,0.53250003,87.07,343.444
NATx,NATx633,O[C@H]1CC(C[C@H]1O)(CNC1CCN(CC1)C)COCCOC,6,3,8,-0.1648,74.190002,316.44199
NATx,NATx634,o1nc(-c2ccc(OC)cc2)c([C@@H](O)C)c1C(=O)NCC#C,4,2,7,1.862008,84.589996,300.314
NATx,NATx635,n1c2c(n(C)c1[C@H]1CCN(C1)CC1CC1)cccc2,2,0,3,3.1317999,21.059999,255.36499
NATx,NATx636,O1CCC(N[C@@H]2[C@H](C[C@@H](O)[C@H]2O)C2CCCCC2)CC1,4,3,3,1.4456,61.720001,283.41199
NATx,NATx637,O=C(N1CCN2[C@H](CN(CC2(C)C)C(=O)C)C1)C(C)(C)C,3,0,3,1.186,43.860001,295.427
NATx,NATx638,O1C[C@H](OC)CN(CC1)Cc1cc2c(nc1)cccc2,4,0,3,2.3484001,34.59,272.34799
NATx,NATx639,O=C(N1C[C@H](CC)[C@@H](CC1)CC(=O)N(CC#N)C)C1CC1,3,0,8,1.6431839,64.410004,291.39499
NATx,NATx640,O1[C@H](CNC2CCOCC2)[C@H](N(CCN(C)C)C)[C@H](O)[C@@H]1CO,7,3,8,-1.2624,77.43,331.457
NATx,NATx641,n1c2c(n(C)c1[C@H]1CCN(C1)CC(C)C)cccc2,2,0,3,3.3778,21.059999,257.38098
NATx,NATx642,O1[C@H](CNC2CCOCC2)[C@H](N2CCN(CC2)C)[C@H](O)[C@@H]1CO,7,3,5,-1.5084,77.43,329.44098
NATx,NATx643,O1[C@H](CNC2CCOCC2)[C@H](N2CCCCC2)[C@H](O)[C@@H]1CO,6,3,5,-0.26989999,74.190002,314.42599
NATx,NATx644,O1[C@H](CNC2CCN(CC2)C)[C@H](N2CCOCC2)[C@H](O)[C@@H]1CO,7,3,5,-1.5084,77.43,329.44098
NATx,NATx645,o1nc(cc1-c1ccc(OC)cc1)CC1(N(C)C)COC1,4,0,5,2.2232699,47.73,288.34698
NATx,NATx646,Clc1ccc(cc1)-c1noc(C(=O)NC(C)(C)C)c1[C@@H](O)C,3,2,5,3.6721001,75.360001,322.79199
NATx,NATx647,S(=O)(=O)(C)c1ccc(O[C@@H]2CN(CCOC2)CC(C)C)cc1,5,0,5,1.8257,55.84,327.44501
NATx,NATx648,Fc1ccc(cc1)-c1noc(C(=O)NC(C)(C)C)c1[C@@H](O)C,3,2,5,3.1578,75.360001,306.33701
NATx,NATx649,S(=O)(=O)(NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(O)=O)CCC,4,3,8,2.6451001,83.470001,331.47699
NATx,NATx650,O[C@H]1CC(C[C@H]1O)(CNCc1cccnc1)COCCOC,6,3,9,0.60259998,83.839996,310.39398
NATx,NATx651,FC(F)(F)c1ccc(O[C@@H]2CN(CCOC2)CC(C)C)cc1,3,0,5,3.7525001,21.700001,317.35098
NATx,NATx652,O=C(N1C[C@H](CC)[C@@H](CC1)CC(=O)NCCC)C1CC1,2,1,8,2.1874001,49.41,280.41199
NATx,NATx653,O(C)c1cc(ccc1)CNCC1(C[C@H](O)[C@H](O)C1)COC,5,3,7,1.1996,70.949997,295.379
NATx,NATx654,o1nc(-c2ccc(OC)cc2)c(C(=O)NCC#C)c1[C@@H](O)C,4,2,7,1.862008,84.589996,300.314
NATx,NATx655,o1nc(cc1CO)CC1(NCc2c3OCOc3ccc2)COC1,6,2,6,1.52967,85.980003,318.32898
NATx,NATx656,o1nc(-c2ccc(OC)cc2)c([C@@H](O)C)c1C(=O)NC(C)C,4,2,6,2.6372001,84.589996,304.34601
NATx,NATx657,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C2CCCCC2)C1)(C)C)C,4,0,2,1.3591,43.860001,329.509
NATx,NATx658,S(=O)(=O)(N[C@H]1CC[C@]2([C@@H]([C@H]3OC(=O)[C@H]([C@@H]3CC2)C)[C@@H]1C)C)C,3,1,2,1.9281,72.470001,329.461
NATx,NATx659,o1nc(-c2ccc(OC)cc2)c([C@@H](O)C)c1C(=O)NCCOC,5,2,8,1.8752,93.82,320.345
NATx,NATx660,O(C)c1ccc(cc1)CNCC1(C[C@H](O)[C@H](O)C1)COC,5,3,7,1.1996,70.949997,295.379
NATx,NATx661,O1CCN(CC1)C(=O)N1CCN2[C@H](CN(CC2(C)C)C(=O)C)C1,4,0,3,0.065499999,56.330002,324.42499
NATx,NATx662,Clc1ccc(cc1)-c1noc(C(=O)N(CC#C)C)c1[C@@H](O)C,3,1,6,2.8490081,66.57,318.75998
NATx,NATx663,Fc1ccc(cc1)-c1noc(C(=O)N(CC#C)C)c1[C@@H](O)C,3,1,6,2.334708,66.57,302.30499
NATx,NATx664,O[C@H]1[C@H](NCC(C)C)[C@H](C[C@H]1O)c1ccccc1C,3,3,4,1.81832,52.490002,263.38098
NATx,NATx665,S(=O)(=O)(C)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNS(=O)(=O)CC)cc1,7,3,8,-0.0898,130,407.508
NATx,NATx666,[nH]1c2cc(ccc2nc1[C@H]1CCN(C1)CC(C)C)C#N,4,2,4,2.879884,55.709999,268.36398
NATx,NATx667,O[C@H]1[C@H](NCC(O)(C)C)[C@H](C[C@H]1O)c1cc(ccc1)C,4,4,4,0.93322003,72.720001,279.38
NATx,NATx668,O1C[C@H](OCCC(C)C)CN(CC1)Cc1ncccc1,4,0,6,2.6115,34.59,278.396
NATx,NATx669,o1nc(-c2ccccc2)c(C(=O)NC(C)(C)C)c1[C@@H](O)C,3,2,5,3.0186999,75.360001,288.34698
NATx,NATx670,o1nc(cc1COc1ccccc1)CC1(N(C)C)COC1,4,0,6,2.39307,47.73,288.34698
NATx,NATx671,O[C@H]1[C@H](NCC(O)(C)C)[C@H](C[C@H]1O)c1ccccc1C,4,4,4,0.93322003,72.720001,279.38
NATx,NATx672,O1C[C@H](OCCOC)CN(CC1)Cc1ccc(OC)cc1,5,0,7,1.8254,40.16,295.379
NATx,NATx673,O[C@H]1[C@H](NCC(C)C)[C@H](C[C@H]1O)c1cc(ccc1)C,3,3,4,1.81832,52.490002,263.38098
NATx,NATx674,OC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)NCC#C,2,2,7,1.972808,49.330002,263.38098
NATx,NATx675,[nH]1c2c(nc1[C@H]1CCN(C1)CC(C)C)cc(cc2)C,3,2,3,3.3166201,31.92,257.38098
NATx,NATx676,O=C(N1C[C@H](CC)[C@@H](CC1)CC(=O)NC1CC1)C1CC1,2,1,7,1.9398,49.41,278.396
NATx,NATx677,o1nc(-c2ccccc2)c(C(=O)N(CC#C)C)c1[C@@H](O)C,3,1,6,2.1956079,66.57,284.315
NATx,NATx678,Clc1cc(ccc1)CN1C[C@@H](Oc2nccnc2)COCC1,4,0,4,2.6761999,47.48,319.79199
NATx,NATx679,O=C(NC1CCCCC1)[C@H]1N(CCC1)C(C(=O)NC)(C)C,3,2,6,1.4243,61.439999,295.427
NATx,NATx680,O=C(NC1CC1)C[C@@H]1CCN(C[C@@H]1CC)C(=O)NC(C)C,2,2,8,2.1212001,61.439999,295.427
NATx,NATx681,FC(F)(F)c1cc2[nH]c(nc2cc1)[C@H]1CCN(C1)CC1CC1,3,2,4,4.0925002,31.92,309.33499
NATx,NATx682,Fc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)NC(C)(C)C,3,2,5,3.1578,75.360001,306.33701
NATx,NATx683,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)Cc2cccnc2)C1)(C)C)C,5,0,3,0.88800001,56.75,338.47598
NATx,NATx684,O[C@H]1[C@H](NCC(O)(C)C)[C@H](C[C@H]1O)c1ccc(cc1)C,4,4,4,0.93322003,72.720001,279.38
NATx,NATx685,o1nc(-c2cccnc2)c(C(O)=O)c1[C@H](NC(=O)c1nccnc1)C,7,3,6,1.8113,131.10001,339.311
NATx,NATx686,O(CC1(C[C@H](O)[C@H](O)C1)CNCC1CC1)c1cccnc1,5,3,7,0.96200001,74.610001,292.379
NATx,NATx687,Clc1ccc(cc1)-c1noc(C(=O)N(CC)CC)c1[C@@H](O)C,3,1,6,3.6257999,66.57,322.79199
NATx,NATx688,o1nc(cc1CO)CC1(NCc2cc3OCOc3cc2)COC1,6,2,6,1.52967,85.980003,318.32898
NATx,NATx689,O=C(NC)C1(N2CCC[C@H]2C(=O)NC2CCCC2)CCC1,3,2,6,1.1783,61.439999,293.41098
NATx,NATx690,FC(F)(F)c1cc2[nH]c(nc2cc1)[C@H]1CCN(C1)CC(C)C,3,2,4,4.3385,31.92,311.35098
NATx,NATx691,O[C@H]1[C@H](NCC(C)C)[C@H](C[C@H]1O)c1ccc(cc1)C,3,3,4,1.81832,52.490002,263.38098
NATx,NATx692,FC(F)(F)CNC(=O)c1c(noc1[C@@H](O)C)-c1cc(OC)c(OC)cc1,5,2,8,2.7997,93.82,374.315
NATx,NATx693,o1nc(cc1-c1ccc(OC)cc1)CC1(NC(=O)C)COC1,4,1,6,1.79777,73.589996,302.32999
NATx,NATx694,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C(=O)CC(C)(C)C)C1)(C)C)C,4,0,4,0.9892,60.93,345.508
NATx,NATx695,O1CCC(N2CCN3[C@@H](C2)CN(CC3(C)C)C(=O)C)CC1,4,0,2,0.79229999,36.02,295.427
NATx,NATx696,O=C(N(CC#N)C)C[C@@H]1CCN(C[C@@H]1CC)C(=O)NC(C)C,3,1,9,1.824584,76.440002,308.42599
NATx,NATx697,o1nc(-c2ccc(OC)cc2)c(C(=O)NC(C)C)c1[C@@H](O)C,4,2,6,2.6372001,84.589996,304.34601
NATx,NATx698,Clc1ccc(S(=O)(=O)NCC2(C[C@H](O)[C@H](O)C2)COCCOC)cc1,6,3,9,0.78329998,105.09,393.888
NATx,NATx699,Fc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)N(CC#C)C,3,1,6,2.334708,66.57,302.30499
NATx,NATx700,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C(=O)C2CCCC2)C1)(C)C)C,4,0,3,0.7432,60.93,343.492
NATx,NATx701,Fc1ccc(cc1)-c1noc(C(=O)N(CC)CC)c1[C@@H](O)C,3,1,6,3.1115,66.57,306.33701
NATx,NATx702,O1C[C@H](OC)CN(CC1)Cc1c2c(n(c1)C)cccc2,3,0,3,2.6510999,26.629999,274.36398
NATx,NATx703,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)Cc2ncccc2)C1)(C)C)C,5,0,3,0.88800001,56.75,338.47598
NATx,NATx704,O=C(N(CC#C)C)[C@H]1N(CCC1)[C@H](CC(C)C)C(=O)NC,3,1,9,0.70310801,52.650002,293.41098
NATx,NATx705,s1cccc1-c1noc([C@@H](O)C)c1C(=O)NCc1ncccc1,4,2,6,3.1433001,88.25,329.38
NATx,NATx706,O(C)c1cc2nc([nH]c2cc1)[C@H]1CCN(C1)CC1CC1,4,2,4,2.7708001,41.150002,271.36398
NATx,NATx707,s1cccc1-c1noc([C@@H](O)C)c1C(=O)NCc1ccncc1,4,2,6,3.1433001,88.25,329.38
NATx,NATx708,S(=O)(=O)(NCC1(C[C@H](O)[C@H](O)C1)COCCOC)c1ccc(F)cc1,6,3,9,0.26899999,105.09,377.43298
NATx,NATx709,O=C(N)c1c2[nH]c(nc2ccc1)[C@H]1CCN(C1)CC(C)C,4,3,4,2.1071,75.010002,286.379
NATx,NATx710,s1cccc1-c1noc([C@@H](O)C)c1C(=O)NCc1cccnc1,4,2,6,3.1433001,88.25,329.38
NATx,NATx711,Clc1ccccc1CNC1(COC1)Cc1noc(c1)COC,4,1,7,3.10847,56.52,322.79199
NATx,NATx712,O=C(N1CCN2[C@@H](C1)CN(CC2(C)C)C)CC(C)(C)C,3,0,3,1.6594,26.790001,281.444
NATx,NATx713,O(C)c1cc2nc([nH]c2cc1)[C@H]1CCN(C1)CC(C)C,4,2,4,3.0167999,41.150002,273.38
NATx,NATx714,S(=O)(=O)(NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)CN1CCC(CC1)C)C,4,1,5,0.97790003,52.650002,329.509
NATx,NATx715,S=C(NC1CCCCC1)N[C@@H]1[C@H]2OC[C@@H](OC(=O)NCC)[C@H]2OC1,4,3,8,1.0641,112.94,357.47501
NATx,NATx716,O=C(N1CCCCCC1)[C@H]1N(CCC1)C(C(=O)NC)(C)C,3,1,5,1.378,52.650002,295.427
NATx,NATx717,O=C1N2[C@@H](CN1C1CCCCC1)CN(CC2)C1CCC1,2,0,2,2.2934,26.790001,277.41199
NATx,NATx718,FC(F)(F)c1ccc(O[C@@H]2CN(CCOC2)CC2CC2)cc1,3,0,5,3.5065,21.700001,315.33499
NATx,NATx719,O=C(N1CCN2[C@@H](C1)CN(CC2(C)C)C)C(CC)CC,3,0,4,1.6594,26.790001,281.444
NATx,NATx720,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C)C1)(C)C)c1ccccc1,4,0,2,1.0855,43.860001,323.461
NATx,NATx721,Fc1ccccc1CNC1(COC1)Cc1noc(c1)COC,4,1,7,2.5941701,56.52,306.33701
NATx,NATx722,O(CC1(C[C@H](O)[C@H](O)C1)CNC(C)C)c1nc(ccc1)C,4,3,6,1.26882,74.610001,294.39499
NATx,NATx723,o1nc(-c2ccc(OC)cc2)c([C@@H](O)C)c1C(=O)NC1CC1,4,2,6,2.3912001,84.589996,302.32999
NATx,NATx724,Fc1ccccc1CNC1(COC1)Cc1noc(c1)CCO,4,2,7,1.71614,67.519997,306.33701
NATx,NATx725,O1[C@H](CN(C)C)[C@H](N(CCc2ncccc2)C)[C@H](O)[C@@H]1CO,6,2,7,-0.39333001,69.059998,309.41
NATx,NATx726,O=C(N1CCN2[C@@H](C1)CN(CC2(C)C)C)C1CCCC1,3,0,2,1.4134001,26.790001,279.42801
NATx,NATx727,o1nc(cc1COC)CC1(NCc2ccccc2O)COC1,5,2,7,2.16067,76.75,304.34601
NATx,NATx728,O=C(N1C[C@H](CC1)c1[nH]c2cc(ccc2n1)C#N)C1CC1,4,2,4,2.1604841,72.779999,280.33099
NATx,NATx729,Fc1ccccc1CN1C[C@@H](Oc2nccnc2)COCC1,4,0,4,2.1619,47.48,303.33701
NATx,NATx730,Fc1ccc(cc1)-c1onc(c1)CC1(NC(C)C)COC1,3,1,5,2.79017,47.290001,290.33798
NATx,NATx731,o1nc(cc1-c1cc(O)ccc1)C[C@H]1O[C@H](CN)[C@@H](O)CC1,5,3,4,1.45687,101.74,304.34601
NATx,NATx732,o1nc(cc1CO)CC1(NCc2cc(OC)ccc2)COC1,5,2,7,1.80957,76.75,304.34601
NATx,NATx733,o1nc(-c2ccccc2)c(C(=O)N(CC)CC)c1[C@@H](O)C,3,1,6,2.9724,66.57,288.34698
NATx,NATx734,O1C[C@H](Oc2ccccc2)CN(CC1)C1CCOCC1,4,0,3,1.9452,30.93,277.36398
NATx,NATx735,o1nc(-c2ccc(OC)cc2)c(C(=O)NC2CC2)c1[C@@H](O)C,4,2,6,2.3912001,84.589996,302.32999
NATx,NATx736,OC[C@H]1N(c2nc(ccc2CN(CC1)C1CCC1)C)C,3,1,2,2.21172,39.599998,275.396
NATx,NATx737,FC(F)(F)Oc1ccc(cc1)CNC1(COC1)Cc1noc(c1)CO,5,2,8,2.6995699,76.75,358.31598
NATx,NATx738,O=C(N1C[C@H](CC)[C@@H](CC1)CC(=O)NCC=C)C1CC1,2,1,8,1.9634,49.41,278.396
NATx,NATx739,FC(F)(F)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNC(C)C)nc1,4,3,7,2.2907,74.610001,348.36499
NATx,NATx740,Clc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)N(CC)CC,3,1,6,3.6257999,66.57,322.79199
NATx,NATx741,FC(F)(F)c1ccc(cc1)CNC1(COC1)Cc1noc(c1)CO,4,2,7,3.1312699,67.519997,342.31699
NATx,NATx742,[nH]1c2c(nc1[C@H]1CCN(C1)CCC(C)C)cccc2,3,2,4,3.3982999,31.92,257.38098
NATx,NATx743,O=C1N(C[C@H](N(C)C)CCC[C@H](C1)C(=O)N(CC)CC)C,3,0,5,1.4335999,43.860001,297.44299
NATx,NATx744,O[C@H]1[C@H](NCC2CCCC2)[C@H](C[C@H]1O)c1ccncc1,4,3,4,1.4391,65.379997,276.38
NATx,NATx745,S(=O)(=O)(C)c1ccc(O[C@@H]2CN(CCOC2)C2CCC2)cc1,5,0,4,1.7222,55.84,325.42899
NATx,NATx746,O[C@H]1CC(C[C@H]1O)(CNC(=O)Nc1cccnc1)COCCOC,6,4,10,0.36809999,112.94,339.392
NATx,NATx747,o1nc(cc1CO)CC1(NCc2ccc(cc2)C#N)COC1,5,2,7,1.672654,91.309998,299.32999
NATx,NATx748,O(CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CO)C,3,2,8,1.9859999,58.560001,283.41199
NATx,NATx749,o1nc(-c2ccccc2)c(C(=O)N(CCC)C)c1[C@@H](O)C,3,1,6,2.9724,66.57,288.34698
NATx,NATx750,O=C(N1C[C@H](CC1)c1[nH]c2c(n1)cc(cc2)C)C1CC1,3,2,3,2.5972199,48.990002,269.34799
NATx,NATx751,O1C[C@H](Oc2nc(ccc2)C)CN(CC1)C1CCOCC1,4,0,3,1.64862,43.82,292.379
NATx,NATx752,O=C(NCCN1CCCC1)[C@H]1N(CCC1)C(C(=O)NC)(C)C,4,2,8,0.1874,64.68,310.44199
NATx,NATx753,Fc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)N(CC)CC,3,1,6,3.1115,66.57,306.33701
NATx,NATx754,o1nc(cc1COC)CC1(NCc2ccccc2)COC1,4,1,7,2.45507,56.52,288.34698
NATx,NATx755,o1nc(cc1-c1ncccc1)CC1(N(CC)CC)COC1,4,0,6,2.3898699,51.389999,287.36301
NATx,NATx756,S(=O)(=O)(C)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNC(=O)C)cc1,6,3,7,0.107,112.93,357.427
NATx,NATx757,Fc1ccc(cc1)-c1onc(c1)C[C@H]1O[C@H](CN)[C@@H](O)CC1,4,2,4,1.89037,81.510002,306.33701
NATx,NATx758,O=C1N2[C@@H](CN1C1CCCCC1)CN(CC2)C(=O)C1CC1,2,0,3,1.6775,43.860001,291.39499
NATx,NATx759,O1[C@@H]2O[C@H](C1)[C@@H](NCc1ccccc1)[C@H](O)[C@@H]2NCCOC,6,3,7,0.1318,71.980003,308.37799
NATx,NATx760,o1nc(-c2ccc(OC)cc2)c([C@@H](O)C)c1C(=O)N1CCC1,4,1,5,2.3448999,75.800003,302.32999
NATx,NATx761,o1nc(-c2ccc(OC)cc2)c(C(=O)N2CCC2)c1[C@@H](O)C,4,1,5,2.3448999,75.800003,302.32999
NATx,NATx762,O[C@H]1CC(C[C@H]1O)(CNC(=O)C1CCCC1)COCCOC,5,3,9,0.4578,88.019997,315.41
NATx,NATx763,Fc1ccc(cc1)-c1onc(c1)CC1(NCCC)COC1,3,1,6,2.79177,47.290001,290.33798
NATx,NATx764,S(=O)(=O)(N[C@H](C)c1c(noc1C(O)=O)-c1ccc(F)cc1)CC(C)C,5,3,7,2.9108,109.5,370.401
NATx,NATx765,O=C1N2[C@@H](CN1C1CCCCC1)CN(CC2)C(=O)NC(C)C,2,1,4,1.8589,55.889999,308.42599
NATx,NATx766,s1c2c(nc1[C@H]1CCN(C1)Cc1sccc1)cccc2,2,0,3,4.6136999,16.129999,300.45001
NATx,NATx767,Fc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)N(CCC)C,3,1,6,3.1115,66.57,306.33701
NATx,NATx768,o1nc(cc1C(O)(C)C)CC1(NCc2ccncc2)COC1,5,2,6,1.9761699,80.410004,303.362
NATx,NATx769,Clc1ccc(cc1)-c1noc(C(=O)N(CCC)C)c1[C@@H](O)C,3,1,6,3.6257999,66.57,322.79199
NATx,NATx770,OC[C@H]1N(c2nc(ccc2CN(CC1)CC(C)C)C)C,3,1,3,2.3152201,39.599998,277.41199
NATx,NATx771,o1nc(-c2ccc(OC)cc2)c(C(=O)NCCOC)c1[C@@H](O)C,5,2,8,1.8752,93.82,320.345
NATx,NATx772,Fc1ccc(cc1)CNC1(COC1)Cc1noc(c1)COC,4,1,7,2.5941701,56.52,306.33701
NATx,NATx773,Clc1ccc(cc1)-c1noc([C@H](NS(=O)(=O)CC(C)C)C)c1C(O)=O,5,3,7,3.4251001,109.5,386.85599
NATx,NATx774,O1[C@@H]2O[C@H](C1)[C@@H](N)[C@H](O)[C@@H]2N1CCN(CC1)c1ccccc1,5,2,2,-0.3795,71.190002,305.37799
NATx,NATx775,O1[C@@H]2O[C@H](C1)[C@@H](NCc1ccccc1O)[C@H](O)[C@@H]2NCCOC,7,4,7,-0.1626,92.209999,324.37698
NATx,NATx776,Fc1ccc(cc1)-c1noc(C(=O)N(CCC)C)c1[C@@H](O)C,3,1,6,3.1115,66.57,306.33701
NATx,NATx777,S(=O)(=O)(N[C@H](C)c1onc(-c2ccc(F)cc2)c1C(O)=O)CC(C)C,5,3,7,2.9108,109.5,370.401
NATx,NATx778,O(C)c1ccc(cc1)[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1NCC(C)C,4,3,5,1.5185,61.720001,279.38
NATx,NATx779,O=C(NCC)[C@H]1N(CCC1)[C@@H](C(=O)NC)c1ccccc1,3,2,7,1.1697,61.439999,289.379
NATx,NATx780,OC[C@H]1N(c2nc(ccc2CN(CC1)CC1CC1)C)C,3,1,3,2.0692201,39.599998,275.396
NATx,NATx781,O=C(N1CCC(CC1)C)[C@H]1N(CCC1)C(C(=O)NC)(C)C,3,1,5,1.2339,52.650002,295.427
NATx,NATx782,Clc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)C1CC1)C,4,3,6,3.3759,92.43,334.759
NATx,NATx783,O(C)c1cc(ccc1)C(=O)NCC1(C[C@H](O)[C@H](O)C1)COC,5,3,7,0.57340002,88.019997,309.362
NATx,NATx784,o1nc(-c2ccccc2)c(C(=O)NC2CCC2)c1[C@@H](O)C,3,2,5,2.7727001,75.360001,286.33099
NATx,NATx785,FC(F)(F)c1cc2[nH]c(nc2cc1)[C@H]1CCN(C1)C(=O)C1CC1,3,2,4,3.6191001,48.990002,323.31799
NATx,NATx786,Clc1ccc(S(=O)(=O)N2C[C@@H](Oc3cccnc3)COCC2)cc1,5,0,4,2.2035,68.730003,368.841
NATx,NATx787,O1[C@H]2[C@H](O[C@@H](C2)CC(=O)NC(C)C)[C@H](O)[C@H]1CNC1CCC1,5,3,7,0.329,79.82,312.41
NATx,NATx788,O=C1N(C[C@H](NC(=O)C)CCC[C@H](C1)C(=O)N(CC)CC)C,3,1,6,1.0081,69.720001,311.42599
NATx,NATx789,o1nc(-c2cccnc2)c(C(O)=O)c1[C@H](NC(=O)NC(C)(C)C)C,5,4,7,2.6889999,117.35,332.35999
NATx,NATx790,OC[C@H]1N(c2c(nccc2)CN(CC1)C1CCCC1)C,3,1,2,2.2934,39.599998,275.396
NATx,NATx791,Fc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)C1CC1)C,4,3,6,2.8615999,92.43,318.30399
NATx,NATx792,Fc1ccc(N2CCN(CC2)[C@@H]2[C@H](O)[C@@H](O[C@@H]2CN)CO)cc1,5,3,4,-0.60439998,82.190002,325.384
NATx,NATx793,Clc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)NC1CCC1,3,2,5,3.4261,75.360001,320.776
NATx,NATx794,O(CC1(C[C@H](O)[C@H](O)C1)CNC1CCC1)c1cccnc1,5,3,6,1.1045001,74.610001,292.379
NATx,NATx795,o1nc(cc1CN(C)C)CC1(NCc2ccncc2)COC1,5,1,7,1.76527,63.419998,302.37799
NATx,NATx796,o1nc(cc1CN(C)C)CC1(NCc2cccnc2)COC1,5,1,7,1.76527,63.419998,302.37799
NATx,NATx797,O1CCC(NCC2(C[C@H](O)[C@H](O)C2)COc2nccnc2)CC1,6,3,6,0.126,96.730003,323.39301
NATx,NATx798,Fc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)NC1CCC1,3,2,5,2.9117999,75.360001,304.32098
NATx,NATx799,O=C(N1CCN(CC1)C(=O)C)[C@H]1N(CCC1)C(C(=O)NC)(C)C,4,1,6,-0.3339,72.959999,324.42499
NATx,NATx800,o1nc(-c2ccccc2)c(C(=O)N2CCCC2)c1[C@@H](O)C,3,1,4,2.7263999,66.57,286.33099
NATx,NATx801,o1nc(cc1-c1ncccc1)CC1(NCC(C)C)COC1,4,1,6,2.2936699,60.18,287.36301
NATx,NATx802,Fc1ccc(cc1)CN[C@@H]1[C@@H]2O[C@@H](OC2)[C@@H](NCCOC)[C@H]1O,6,3,7,0.27090001,71.980003,326.36798
NATx,NATx803,S(=O)(=O)(N1C[C@@H](Oc2cccnc2)COCC1)c1ccc(F)cc1,5,0,4,1.6892,68.730003,352.38599
NATx,NATx804,Clc1ccc(cc1)-c1noc(C(=O)NC2CCC2)c1[C@@H](O)C,3,2,5,3.4261,75.360001,320.776
NATx,NATx805,O1[C@H](CN(C)C)[C@@H](N(Cc2ccccc2)C)[C@H](O)[C@@H]1CO,5,2,6,0.43560001,56.169998,294.39499
NATx,NATx806,O=C(N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)CCC#N)C)NCC,3,2,8,2.4112239,82.739998,301.39398
NATx,NATx807,Fc1ccccc1[C@@H](N1CCC[C@H]1C(=O)NCC)C(=O)NC,3,2,7,1.3088,61.439999,307.36899
NATx,NATx808,s1cc(nc1CN(Cc1cccnc1)C)C1(O)CCNCC1,5,2,5,2.5854001,61.279999,318.44501
NATx,NATx809,Clc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)N1CCCC1,3,1,4,3.3798001,66.57,320.776
NATx,NATx810,o1nc(C)c(C(O)=O)c1[C@H](NC(=O)Cc1cc(OC)ccc1)C,5,3,7,2.2051899,101.66,318.32898
NATx,NATx811,Fc1ccc(cc1)-c1noc(C(=O)NC2CCC2)c1[C@@H](O)C,3,2,5,2.9117999,75.360001,304.32098
NATx,NATx812,S(=O)(=O)(N1C[C@@H](Oc2nccnc2)COCC1)c1ccc(cc1)C(F)(F)F,5,0,5,2.2753999,81.620003,403.38098
NATx,NATx813,O1CCN(CC1)[C@@H]1[C@@H]2OC[C@@H](O2)[C@@H](NCc2ccncc2)[C@@H]1O,7,2,4,-0.377,76.080002,321.37698
NATx,NATx814,O1CCC(N2CC[C@H](N(c3ncccc3C2)C)CO)CC1,4,1,2,1.5298001,48.830002,291.39499
NATx,NATx815,Fc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)N1CCCC1,3,1,4,2.8655,66.57,304.32098
NATx,NATx816,o1nc(C)c(CNCC2(C[C@H](O)[C@H](O)C2)COCCOC)c1C,6,3,9,0.81243998,96.980003,328.409
NATx,NATx817,s1cccc1C(=O)N[C@H](C)c1onc(-c2cccnc2)c1C(O)=O,5,3,6,3.0827999,105.32,343.36301
NATx,NATx818,O(CC(=O)N1C[C@H](CCN(CC)CC)[C@@H](CC1)CC(O)=O)C,5,2,10,1.3041,70.080002,314.42599
NATx,NATx819,s1ccnc1CNC[C@@H]1n2c(nc3cc(OC)ccc23)COC1,5,1,5,2.9907999,61.200001,330.41199
NATx,NATx820,Clc1ccc(cc1)-c1noc(C(=O)N2CCOCC2)c1[C@@H](O)C,4,1,4,2.6162,75.800003,336.77499
NATx,NATx821,O=C(NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)C#C)CC(C)(C)C,2,1,6,1.882408,32.34,262.397
NATx,NATx822,o1c2c(nc1[C@H]1CCN(C1)CC(C)C)cc(cc2)C,2,0,3,3.5815201,29.27,258.36499
NATx,NATx823,S(=O)(=O)(N1C[C@@H](Oc2nccnc2)COCC1)c1ccc(OC)cc1,6,0,5,0.95370001,90.849998,365.41
NATx,NATx824,O1CCC(N2CC[C@H](N(c3c(nccc3)C2)C)CO)CC1,4,1,2,1.5298001,48.830002,291.39499
NATx,NATx825,o1nc(-c2cccnc2)c(C(O)=O)c1[C@H](NC(=O)c1noc(c1)C)C,6,3,6,2.3177199,131.35001,342.311
NATx,NATx826,Oc1cc(ccc1)[C@@H](N1CCC[C@H]1C(=O)NCC)C(=O)NC,4,3,7,0.87529999,81.669998,305.37799
NATx,NATx827,Fc1ccc(cc1)-c1noc(C(=O)N2CCOCC2)c1[C@@H](O)C,4,1,4,2.1019001,75.800003,320.32001
NATx,NATx828,O1CC(=O)N[C@H](CO)[C@H]1c1ccc(NC(=O)CC(C)C)cc1,4,3,6,1.3151,87.660004,306.362
NATx,NATx829,O1[C@@H]2O[C@H](C1)[C@@H](NCc1ncccc1)[C@H](O)[C@@H]2N1CCCC1,6,2,4,0.38659999,66.849998,305.37799
NATx,NATx830,o1nc(-c2ccc(OC)cc2)c([C@H](NC(=O)COC)C)c1C(O)=O,6,3,8,1.9675,110.89,334.328
NATx,NATx831,S(=O)(=O)(NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)CN1CCC[C@@H]1COC)C,5,1,7,0.35679999,61.880001,345.508
NATx,NATx832,o1nc(C)c(C(O)=O)c1[C@H](NC(=O)Cc1ccc(OC)cc1)C,5,3,7,2.2051899,101.66,318.32898
NATx,NATx833,s1cccc1-c1noc([C@@H](O)C)c1C(=O)N(CC=C)CC=C,3,1,8,3.3661001,66.57,318.397
NATx,NATx834,o1nc(-c2ccc(OC)cc2)c(C(O)=O)c1[C@H](NC(=O)COC)C,6,3,8,1.9675,110.89,334.328
NATx,NATx835,O=C(NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)CC)C(CC)CC,2,1,7,2.6592,32.34,266.42899
NATx,NATx836,O(C)c1ccc(cc1)C(=O)NCC1(C[C@H](O)[C@H](O)C1)COC,5,3,7,0.57340002,88.019997,309.362
NATx,NATx837,o1nc(-c2cccnc2)c(C(=O)N2CCCCC2)c1[C@@H](O)C,4,1,4,2.5114999,79.459999,301.34601
NATx,NATx838,O1[C@H]2[C@H](OC[C@H]2O)[C@@H](Nc2nc(ccn2)-c2ccccc2)C1,5,2,3,1.0826,76.5,299.32999
NATx,NATx839,Clc1cc(-n2nc(C)c([C@H]3C[C@H](N)C=C3)c2C)ccc1C,2,1,2,3.8217599,43.84,301.82098
NATx,NATx840,Clc1cc(-n2nc(C)c([C@@H]3C[C@H](O)C=C3)c2C)ccc1C,2,1,2,3.85536,38.049999,302.80499
NATx,NATx841,O[C@H]1C[C@H](C=C1)c1c(n(nc1C)-c1ccccc1C)C,2,1,2,3.2019601,38.049999,268.35999
NATx,NATx842,Fc1ccc(cc1)CN1CCN2[C@@H](C1)CN(CC2(C)C)C,3,0,2,2.3023,9.7200003,291.414
NATx,NATx843,O=C(NC1CC1)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CC#N,2,1,7,3.423384,52.889999,274.40799
NATx,NATx844,o1nc(cc1-c1ccc(OC)cc1)C[C@@H]1C[C@H](N)C1(C)C,3,1,4,3.2660699,61.279999,286.375
NATx,NATx845,O=C(N1C[C@H](CC)[C@@H](CC1)CC(=O)N(CC#N)C)C(C)(C)C,3,0,8,2.279284,64.410004,307.43799
NATx,NATx846,O[C@H]1[C@H](NCC2CCCC2)[C@H](C[C@H]1O)C1CCCCC1,3,3,4,2.4568,52.490002,281.44
NATx,NATx847,Clc1ccc(S(=O)(=O)N[C@H](C)c2onc(-c3cccnc3)c2C(O)=O)cc1,6,3,6,3.2232001,122.39,407.83398
NATx,NATx848,O=C(N1C[C@H](CC)[C@@H](CC1)CC(=O)N(CCC#N)C)C1CC1,3,0,9,2.0332839,64.410004,305.422
NATx,NATx849,Oc1ccccc1CN1CCN2[C@@H](C1)CN(CC2(C)C)C,4,1,2,1.8688,29.950001,289.423
NATx,NATx850,o1nc(-c2cc(OC)c(OC)cc2)c(C(=O)NCC#C)c1[C@@H](O)C,5,2,8,1.870608,93.82,330.34
NATx,NATx851,S(=O)(=O)(N[C@H](C)c1onc(-c2cccnc2)c1C(O)=O)c1ccccc1,6,3,6,2.5697999,122.39,373.38901
NATx,NATx852,O1[C@H](CNC2CCN(CC2)C)[C@H](N(CCN(C)C)C)[C@H](O)[C@@H]1CO,7,3,8,-1.3472,71.440002,344.5
NATx,NATx853,O1[C@H](CNC2CCCCC2)[C@H](N(CCN(C)C)C)[C@H](O)[C@@H]1CO,6,3,8,-0.1087,68.199997,329.48499
NATx,NATx854,O=C(N1C[C@H](CC)[C@@H](CC1)CC(=O)NCCC)C(C)(C)C,2,1,8,2.8234999,49.41,296.45499
NATx,NATx855,Clc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)c1nccnc1)C,6,3,6,3.0697,118.21,372.76801
NATx,NATx856,O1[C@H](CNC2CCN(CC2)C)[C@H](N2CCCCC2)[C@H](O)[C@@H]1CO,6,3,5,-0.3547,68.199997,327.46899
NATx,NATx857,o1c(nnc1CCC)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CO,3,1,6,3.4114399,59.150002,292.423
NATx,NATx858,O1[C@H](CNC2CCOCC2)[C@H](N2CCC[C@@H]2COC)[C@H](O)[C@@H]1CO,7,3,7,-0.64499998,83.419998,344.452
NATx,NATx859,o1nc(-c2cccnc2)c(C(=O)NCc2ncccc2)c1[C@@H](O)C,5,2,6,2.4768,101.14,324.34
NATx,NATx860,o1nc(-c2cccnc2)c(C(=O)NCc2ccncc2)c1[C@@H](O)C,5,2,6,2.4768,101.14,324.34
NATx,NATx861,O=C(N1CCC(N2CCN3[C@@H](C2)CN(CC3(C)C)C)CC1)C,4,0,2,0.70749998,30.030001,308.47
NATx,NATx862,OC[C@]1(N2[C@H](CN(C1)Cc1ccccc1)CN(CC2)C)C,4,1,3,1.1356,29.950001,289.423
NATx,NATx863,o1nc(-c2cccnc2)c(C(=O)NCc2cccnc2)c1[C@@H](O)C,5,2,6,2.4768,101.14,324.34
NATx,NATx864,O1[C@@H]2O[C@H](C1)[C@@H](NCC1CCCCC1)[C@H](O)[C@@H]2N(CC)CC,5,2,6,1.3513,53.959999,312.45398
NATx,NATx865,S(CCNC(=O)C[C@@H]1CCN(C[C@@H]1CC)C(=O)C(C)(C)C)C,2,1,9,2.7765,49.41,328.521
NATx,NATx866,O1CCN(CC1)[C@@H]1[C@@H]2OC[C@@H](O2)[C@@H](NCC2CCCCC2)[C@@H]1O,6,2,4,0.34169999,63.189999,326.43698
NATx,NATx867,Fc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)c1nccnc1)C,6,3,6,2.5553999,118.21,356.31299
NATx,NATx868,O1[C@@H]2O[C@H](C1)[C@@H](NCC1CCCCC1)[C@H](O)[C@@H]2N1CCCC1,5,2,4,1.1052999,53.959999,310.43799
NATx,NATx869,O1[C@H](CNC2CCOCC2)[C@H](N2CCC(CC2)C)[C@H](O)[C@@H]1CO,6,3,5,-0.0239,74.190002,328.453
NATx,NATx870,o1nc(-c2ccc(OC)cc2)c([C@@H](O)C)c1C(=O)NC(C)(C)C,4,2,6,3.0272999,84.589996,318.37299
NATx,NATx871,O=C1N(CC[C@@H]2[C@H](C1)CCN(C2)C(=O)C(C)(C)C)C(C)C,2,0,3,2.5280001,40.619999,294.439
NATx,NATx872,FC(F)(F)Oc1ccc(cc1)CN1C[C@@H](Oc2nccnc2)COCC1,5,0,6,2.9214001,56.709999,369.34299
NATx,NATx873,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C2CCN(CC2)C(=O)C)C1)(C)C)C,5,0,3,0.037300002,64.169998,372.534
NATx,NATx874,Fc1ccc(cc1)CNCC1(C[C@H](O)[C@H](O)C1)COCCOC,5,3,9,1.3467,70.949997,327.396
NATx,NATx875,o1nc(-c2cc(OC)c(OC)cc2)c(C(=O)NC(C)C)c1[C@@H](O)C,5,2,7,2.6458001,93.82,334.37198
NATx,NATx876,O=C1N(CC[C@@H]2[C@H](C1)CCN(C2)C(=O)NCC)CCN1CCNC1=O,3,2,6,0.30160001,84.989998,351.45099
NATx,NATx877,Clc1cc(ccc1)CN1C[C@@H](Oc2cccnc2)COCC1,4,0,4,3.2811999,34.59,318.80399
NATx,NATx878,O=C(N1CC(N2[C@@H](CN(CC2)C2CCCCC2)C1)(C)C)C,3,0,2,1.946,26.790001,293.45499
NATx,NATx879,[N@]12C[C@@H]([C@H](C[C@@H]1CNCc1ccccc1)CC2)CC,2,1,5,3.1630001,15.27,258.409
NATx,NATx880,o1nc(-c2ccc(OC)cc2)c([C@@H](O)C)c1C(=O)N(CC#C)C,4,1,7,2.2042079,75.800003,314.341
NATx,NATx881,[N@]12C[C@@H]([C@H](C[C@@H]1CNCc1ccccc1)CC2)C#C,2,1,5,2.3862081,15.27,254.377
NATx,NATx882,FC(F)(F)c1cc(ccc1)CN1C[C@@H](Oc2nccnc2)COCC1,4,0,5,3.3531001,47.48,353.34399
NATx,NATx883,Clc1cc(ccc1)CNC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)C#C,2,1,5,3.039608,15.27,288.82199
NATx,NATx884,S(=O)(=O)(NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)NCC#C)C,3,2,9,1.529708,75.269997,340.48801
NATx,NATx885,O=C(NC)C1(N2CCC[C@H]2C(=O)N(CC#C)C)CCCCC1,3,1,7,0.99130797,52.650002,305.422
NATx,NATx886,O(CC1(C[C@H](O)[C@H](O)C1)CNCC1CC1)c1nc(ccc1)C,4,3,7,1.27042,74.610001,306.40601
NATx,NATx887,FC(F)(F)c1ccc(O[C@@H]2CN(CCOC2)Cc2ncccc2)nc1,4,0,5,3.3531001,47.48,353.34399
NATx,NATx888,FC(F)(F)c1ccc(O[C@@H]2CN(CCOC2)Cc2cccnc2)nc1,4,0,5,3.3531001,47.48,353.34399
NATx,NATx889,O(CC1(C[C@H](O)[C@H](O)C1)CNCC(C)C)c1nc(ccc1)C,4,3,7,1.51642,74.610001,308.422
NATx,NATx890,O1C[C@H](Oc2ccccc2)CN(CC1)Cc1cccnc1,4,0,4,2.6278,34.59,284.35901
NATx,NATx891,o1nc(cc1COC)CC1(NCc2ccccc2OC)COC1,5,1,8,2.46367,65.75,318.37299
NATx,NATx892,Fc1cc(ccc1F)CNC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)C#C,2,1,5,2.664408,15.27,290.35699
NATx,NATx893,o1nc(-c2cccnc2)c(C(O)=O)c1[C@H](NC(=O)c1ncccc1)C,6,3,6,2.4163001,118.21,338.323
NATx,NATx894,OC[C@H]1N(c2ncccc2CN(CC1)Cc1ncccc1)C,4,1,3,2.2124,52.490002,298.38998
NATx,NATx895,o1nc(-c2cccnc2)c(C(O)=O)c1[C@H](NC(=O)c1cccnc1)C,6,3,6,2.4163001,118.21,338.323
NATx,NATx896,o1nc(-c2cc(OC)c(OC)cc2)c(C(=O)N2CCC2)c1[C@@H](O)C,5,1,6,2.3534999,85.029999,332.35599
NATx,NATx897,O=C(N(CCC#N)C)C[C@@H]1CCN(C[C@@H]1CC)C(=O)NC(C)C,3,1,10,2.214684,76.440002,322.453
NATx,NATx898,O1C[C@H](Oc2nccnc2)CN(CC1)Cc1cc(ccc1)C#N,5,0,5,1.894484,71.269997,310.35699
NATx,NATx899,O[C@H]1CC(C[C@H]1O)(CNCc1c2c(n(c1)C)cccc2)CO,4,4,5,1.3878,77.650002,304.38998
NATx,NATx900,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C(=O)C2CCCCC2)C1)(C)C)C,4,0,3,1.1332999,60.93,357.51898
NATx,NATx901,OC[C@H]1N(c2ncccc2CN(CC1)Cc1cccnc1)C,4,1,3,2.2124,52.490002,298.38998
NATx,NATx902,o1nc(-c2ccc(OC)cc2)c(C(=O)NC(C)(C)C)c1[C@@H](O)C,4,2,6,3.0272999,84.589996,318.37299
NATx,NATx903,FC(F)(F)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNCC2CC2)nc1,4,3,8,2.2923,74.610001,360.37598
NATx,NATx904,s1c2c(nc1[C@H]1CCN(C1)Cc1cccnc1)cccc2,3,0,3,3.9472001,29.02,295.41
NATx,NATx905,Clc1ccc(S(=O)(=O)NCC2(C[C@H](O)[C@H](O)C2)COc2nccnc2)cc1,6,3,7,0.98930001,121.64,413.88199
NATx,NATx906,O1C[C@H](Oc2ccccc2)CN(CC1)Cc1ncccc1,4,0,4,2.6278,34.59,284.35901
NATx,NATx907,o1nc(cc1CCO)CC1(NCc2ccccc2OC)COC1,5,2,8,1.58564,76.75,318.37299
NATx,NATx908,Fc1ccc(cc1)CNC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)C#C,2,1,5,2.5253079,15.27,272.367
NATx,NATx909,o1nc(-c2ccccc2)c(C(O)=O)c1[C@H](NC(=O)c1nccnc1)C,6,3,6,2.4163001,118.21,338.323
NATx,NATx910,o1nc(cc1COC)CC1(NCc2ccc(OC)cc2O)COC1,6,2,8,2.16927,85.980003,334.37198
NATx,NATx911,OC[C@H]1N(c2c(nccc2)CN(CC1)Cc1ncccc1)C,4,1,3,2.2124,52.490002,298.38998
NATx,NATx912,OC[C@H]1N(c2c(nccc2)CN(CC1)Cc1cccnc1)C,4,1,3,2.2124,52.490002,298.38998
NATx,NATx913,o1nc(cc1CCO)CC1(NCc2cc3OCOc3cc2)COC1,6,2,7,1.30574,85.980003,332.35599
NATx,NATx914,O(CC1(C[C@H](O)[C@H](O)C1)CNCC1CCCC1)c1nccnc1,5,3,7,1.1372,87.5,321.42099
NATx,NATx915,O1C[C@H](OCc2ccccc2)CN(CC1)C1CCOCC1,4,0,4,2.3494,30.93,291.39099
NATx,NATx916,o1nc(-c2ccc(OC)cc2)c(C(=O)N(CC#C)C)c1[C@@H](O)C,4,1,7,2.2042079,75.800003,314.341
NATx,NATx917,Clc1ccc(cc1)CN1C[C@@H](Oc2cccnc2)COCC1,4,0,4,3.2811999,34.59,318.80399
NATx,NATx918,o1nc(-c2ccc(OC)cc2)c([C@@H](O)C)c1C(=O)N(CC)CC,4,1,7,2.9809999,75.800003,318.37299
NATx,NATx919,o1nc(-c2cc(OC)c(OC)cc2)c(C(=O)NCCOC)c1[C@@H](O)C,6,2,9,1.8838,103.05,350.371
NATx,NATx920,O=C(N1C[C@H](CC)[C@@H](CC1)CC(=O)NCC=C)C(C)(C)C,2,1,8,2.5994999,49.41,294.439
NATx,NATx921,Fc1ccccc1CN1C[C@@H](Oc2cccnc2)COCC1,4,0,4,2.7669001,34.59,302.349
NATx,NATx922,S(=O)(=O)(NCC1(C[C@H](O)[C@H](O)C1)COc1nccnc1)c1ccc(F)cc1,6,3,7,0.47499999,121.64,397.427
NATx,NATx923,O=C(N1CCN2[C@@H](C1)CN(CC2(C)C)C)C1CCCCC1,3,0,2,1.8035001,26.790001,293.45499
NATx,NATx924,O=C(N1CCN2[C@H](CN(CC2(C)C)C(=O)C)C1)CC(C)(C)C,3,0,4,1.5761,43.860001,309.45398
NATx,NATx925,OC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)N(CCC#N)C,3,1,8,2.595484,64.330002,292.423
NATx,NATx926,O1[C@H](CN(C)C)[C@H](N(CCc2ccccc2)C)[C@H](O)[C@@H]1CO,5,2,7,0.21167,56.169998,308.422
NATx,NATx927,Clc1ccc(cc1)-c1noc([C@H](NC(=O)c2nccnc2)C)c1C(O)=O,6,3,6,3.0697,118.21,372.76801
NATx,NATx928,O1CCC(N[C@@H]2[C@H](C[C@@H](O)[C@H]2O)c2cc(ccc2)C)CC1,4,3,3,1.34132,61.720001,291.39099
NATx,NATx929,s1cccc1-c1noc([C@@H](O)C)c1C(=O)NCc1cc(F)cc(F)c1,3,2,6,4.0265002,75.360001,364.37198
NATx,NATx930,O=C(N1CCN2[C@H](CN(CC2(C)C)C(=O)C)C1)C(CC)CC,3,0,5,1.5761,43.860001,309.45398
NATx,NATx931,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN(CC)CC)C(=O)C1CC1,4,2,9,2.0676999,60.849998,310.43799
NATx,NATx932,OC[C@H]1N(c2nc(ccc2CN(CC1)CCC(C)C)C)C,3,1,4,2.7053199,39.599998,291.439
NATx,NATx933,OC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)NCCN(C)C,3,2,8,1.9012001,52.57,296.45499
NATx,NATx934,Fc1ccc(cc1)-c1noc([C@H](NC(=O)c2nccnc2)C)c1C(O)=O,6,3,6,2.5553999,118.21,356.31299
NATx,NATx935,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C(=O)c2ccccc2)C1)(C)C)C,4,0,3,0.86680001,60.93,351.47101
NATx,NATx936,s1cccc1S(=O)(=O)NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(O)=O,4,3,7,3.3557,83.470001,371.522
NATx,NATx937,Fc1ccc(cc1)CN1C[C@@H](Oc2cccnc2)COCC1,4,0,4,2.7669001,34.59,302.349
NATx,NATx938,O=C(N1CCN2[C@@H](C1)CN(CC2(C)C)C(=O)C)C1CCCC1,3,0,3,1.3301001,43.860001,307.43799
NATx,NATx939,o1nc(-c2cccnc2)c(C(=O)N(CC=C)CC=C)c1[C@@H](O)C,4,1,8,2.6996,79.459999,313.35699
NATx,NATx940,O=C1N2[C@@H](CN1C1CCCCC1)CN(CC2)CC(C)(C)C,2,0,3,2.7869999,26.790001,293.45499
NATx,NATx941,O1C[C@H](Oc2nccnc2)CN(CC1)Cc1ccc(OC)cc1,5,0,5,2.0314,56.709999,315.37299
NATx,NATx942,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C(=O)Nc2ccc(F)cc2)C1)(C)C)C,4,1,4,1.3976001,72.959999,384.47598
NATx,NATx943,Brc1cc(-n2nc(C)c([C@H]3C[C@H](NS(=O)(=O)C)C=C3)c2C)ccc1,3,1,4,3.21294,63.990002,410.336
NATx,NATx944,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)Cc2ccc(F)cc2)C1)(C)C)C,4,0,3,1.6321,43.860001,355.478
NATx,NATx945,s1c2c(nc1[C@H]1CCN(C1)Cc1ncccc1)cccc2,3,0,3,3.9472001,29.02,295.41
NATx,NATx946,S=C(NC1CCCCC1)NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)CC,2,2,6,2.9036,59.389999,309.522
NATx,NATx947,o1nc(C)c(C(O)=O)c1[C@H](NC(=O)Nc1cc(ccc1)-c1nc(on1)C)C,6,4,7,3.0178399,143.38,371.353
NATx,NATx948,O=C1N(C[C@H](N(C)C)CCC[C@H](C1)C(=O)N1CCN(CC1)C)C,4,0,3,0.33919999,47.099998,324.46899
NATx,NATx949,S=C(NC1CCCCC1)NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)C#C,2,2,6,2.1268079,59.389999,305.48999
NATx,NATx950,O=C(N1CC(N2[C@@H](CN(CC2)Cc2cccnc2)C1)(C)C)C,4,0,3,1.4749,39.68,302.422
NATx,NATx951,O=C(NCCN1CCCCC1)[C@H]1N(CCC1)C(C(=O)NC)(C)C,4,2,8,0.57749999,64.68,324.46899
NATx,NATx952,O1CCC(N[C@@H]2[C@H](C[C@@H](O)[C@H]2O)c2ccc(cc2)C)CC1,4,3,3,1.34132,61.720001,291.39099
NATx,NATx953,OC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)NC(C)C,3,4,8,3.0232999,78.43,310.43799
NATx,NATx954,O(C)c1cc2nc([nH]c2cc1)[C@H]1CCN(C1)CCC(C)C,4,2,5,3.4068999,41.150002,287.40698
NATx,NATx955,Clc1ccccc1CNC1(COC1)Cc1noc(c1)C(O)(C)C,4,2,6,3.23457,67.519997,336.819
NATx,NATx956,Clc1ccc(cc1)C(=O)N1CCN2[C@@H](C1)CN(S(=O)(=O)C)CC2(C)C,4,0,3,1.5202,60.93,385.91599
NATx,NATx957,O1C[C@H](Oc2ccccc2)CN(CC1)C1CCN(CC1)C,4,0,3,1.8604,24.940001,290.40698
NATx,NATx958,O=C(NC)C1(N2CCC[C@H]2C(=O)NCCNC(=O)C)CCCCC1,4,3,9,0.152,90.540001,338.452
NATx,NATx959,O=C(N1CCN2[C@@H](C1)CN(CC2(C)C)C)c1ccccc1,3,0,2,1.5369999,26.790001,287.40698
NATx,NATx960,Clc1nccc(c1)C(=O)Nc1ccc(cc1)[C@@H](O)[C@@H]1NC(=O)COC1,5,3,5,1.6312,100.55,361.785
NATx,NATx961,O=C(N1CC(N2[C@H](C1)CN(CC2)C)(C)C)c1ccccc1,3,0,2,1.5369999,26.790001,287.40698
NATx,NATx962,o1nc(cc1-c1cc(O)ccc1)CC1(N(CC)CC)COC1,4,1,6,2.70047,58.73,302.37399
NATx,NATx963,FC(F)(F)c1ccc(cc1)CNC1(COC1)Cc1noc(c1)COC,4,1,8,3.7853701,56.52,356.34399
NATx,NATx964,o1nc(-c2ccc(OC)cc2)c(C(=O)N(CC)CC)c1[C@@H](O)C,4,1,7,2.9809999,75.800003,318.37299
NATx,NATx965,O(CC1(C[C@H](O)[C@H](O)C1)CNCc1cccnc1)c1nccnc1,6,3,7,0.80860001,100.39,330.388
NATx,NATx966,o1nc(cc1COC)CC1(NCc2ccc(cc2)C#N)COC1,5,1,8,2.3267541,80.309998,313.35699
NATx,NATx967,O=C(N1CC(N2[C@@H](CN(CC2)Cc2ncccc2)C1)(C)C)C,4,0,3,1.4749,39.68,302.422
NATx,NATx968,O=C(NC1CCCC1)[C@H]1N(CCC1)[C@H](CC(C)C)C(=O)NC,3,2,8,1.6703,61.439999,309.45398
NATx,NATx969,FC(F)(F)c1ccc(cc1)CNC1(COC1)Cc1noc(c1)CCO,4,2,8,2.90734,67.519997,356.34399
NATx,NATx970,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)Cc2ccccc2O)C1)(C)C)C,5,1,3,1.1986001,64.089996,353.487
NATx,NATx971,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C(=O)c2ccc(F)cc2)C1)(C)C)C,4,0,3,1.0059,60.93,369.461
NATx,NATx972,o1nc(cc1CO)CC1(NCc2ccc(NC(=O)C)cc2)COC1,5,3,8,1.75937,96.620003,331.37198
NATx,NATx973,o1nc(cc1CCO)CC1(NCc2ccc(cc2)C#N)COC1,5,2,8,1.448724,91.309998,313.35699
NATx,NATx974,OC[C@H]1N(c2nc(ccc2CN(CC1)C1CCCC1)C)C,3,1,2,2.60182,39.599998,289.423
NATx,NATx975,o1nc(cc1-c1ccc(OC)cc1)C[C@H]1O[C@H](CN)[C@@H](O)CC1,5,2,5,1.7598701,90.739998,318.37299
NATx,NATx976,FC(F)(F)c1ccc(O[C@@H]2CN(CCOC2)C2CCOCC2)cc1,4,0,4,3.2755001,30.93,345.36099
NATx,NATx977,OC[C@H]1N(c2nc(ccc2CN(CC1)CC(C)(C)C)C)C,3,1,3,2.7053199,39.599998,291.439
NATx,NATx978,O=C(NCC#C)[C@H]1N(CCC1)[C@@H](C(=O)NC)c1ccccc1,3,2,8,0.78300798,61.439999,299.37399
NATx,NATx979,Clc1cc(ccc1)CNC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)C=C,2,1,5,3.5924001,15.27,290.83798
NATx,NATx980,[N@]12C[C@@H]([C@H](C[C@@H]1CNCc1ccccc1)CC2)C=C,2,1,5,2.9389999,15.27,256.39301
NATx,NATx981,O[C@H]1[C@H](NCc2ccccc2)[C@H](C[C@H]1O)c1ccncc1,4,3,4,1.7155,65.379997,284.35901
NATx,NATx982,O[C@H]1[C@H](NCc2ccccc2)[C@H](C[C@H]1O)c1cccnc1,4,3,4,1.7155,65.379997,284.35901
NATx,NATx983,o1nc(cc1-c1ccc(OC)cc1)CC1(NCCC)COC1,4,1,7,2.6612699,56.52,302.37399
NATx,NATx984,OC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)N1CCCC1,2,1,5,2.8457999,40.540001,279.42398
NATx,NATx985,Clc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)CC(C)C)C,4,3,7,4.0120001,92.43,350.802
NATx,NATx986,O1[C@@H]2O[C@H](C1)[C@@H](N)[C@H](O)[C@@H]2N1CCN(CC1)c1ccccc1OC,6,2,3,-0.37090001,80.419998,335.40399
NATx,NATx987,S(=O)(=O)(Nc1ccc(cc1)[C@@H](O)[C@@H]1NC(=O)COC1)c1ccc(F)cc1,5,3,5,1.2704,104.73,380.396
NATx,NATx988,O(CC1(C[C@H](O)[C@H](O)C1)CNC(=O)Nc1cccnc1)c1nccnc1,6,4,8,0.57410002,129.49001,359.38599
NATx,NATx989,Clc1ccc(S(=O)(=O)N2C[C@@H](Oc3ccccc3)COCC2)cc1,4,0,4,2.8085001,55.84,367.853
NATx,NATx990,O=C(N1CCCCC1)[C@H]1N(CCC1)[C@H](CC(C)C)C(=O)NC,3,1,7,1.624,52.650002,309.45398
NATx,NATx991,o1nc(-c2ccc(OC)cc2)c(C(=O)N(CCC)C)c1[C@@H](O)C,4,1,7,2.9809999,75.800003,318.37299
NATx,NATx992,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C(=O)NC2CCCCC2)C1)(C)C)C,4,1,4,1.0687,72.959999,372.534
NATx,NATx993,o1nc(cc1COC)CC1(NCc2ccc(OC)cc2)COC1,5,1,8,2.46367,65.75,318.37299
NATx,NATx994,S(=O)(=O)(Nc1ccc(cc1)[C@H]1OCC(=O)N[C@@H]1CO)c1ccccc1,5,3,5,1.1313,104.73,362.40601
NATx,NATx995,Fc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)CC(C)C)C,4,3,7,3.4977,92.43,334.34698
NATx,NATx996,O[C@H]1[C@H](N2CCCCC2)[C@H](C[C@H]1O)c1ccc(cc1)C,3,2,2,2.05862,43.700001,275.392
NATx,NATx997,S(=O)(=O)(CC)c1cc2nc(oc2cc1)[C@H]1CCN(C1)CC(C)C,4,0,5,3.0667,63.41,336.45599
NATx,NATx998,OC[C@H]1N(c2ncccc2CN(CC1)C1CCN(CC1)C)C,4,1,2,1.4450001,42.84,304.43799
NATx,NATx999,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN(CC)CC)C(=O)NC(C)C,4,3,10,2.2491,72.879997,327.46899
NATx,NATx1000,O1[C@H]2[C@H](O[C@@H](C2)CC(=O)NC(C)C)[C@H](O)[C@H]1CNC1CCOCC1,6,3,7,-0.044500001,89.050003,342.436
NATx,NATx1001,Fc1cc2nc([nH]c2cc1)[C@H]1CCN(C1)Cc1ccncc1,4,2,3,3.3529,44.810001,296.349
NATx,NATx1002,o1nc(-c2ccc(OC)cc2)c([C@@H](O)C)c1C(=O)N(CCC)C,4,1,7,2.9809999,75.800003,318.37299
NATx,NATx1003,Clc1ccc(cc1)C(=O)N1CCN2[C@@H](C1)CN(CC2(C)C)C,3,0,2,2.1903999,26.790001,321.85199
NATx,NATx1004,O1[C@H]2[C@H](O[C@@H](C2)CC(=O)NC(C)C)[C@H](O)[C@H]1CNC1CCNCC1,6,4,7,-0.47150001,91.849998,341.452
NATx,NATx1005,Clc1ccc(cc1)C(=O)N1CC(N2[C@H](C1)CN(CC2)C)(C)C,3,0,2,2.1903999,26.790001,321.85199
NATx,NATx1006,Clc1ccccc1CNC1(COC1)Cc1noc(c1)CN(C)C,4,1,7,3.02367,50.529999,335.83499
NATx,NATx1007,O1CCC(N2CC[C@H](N(c3nc(ccc3C2)C)C)CO)CC1,4,1,2,1.83822,48.830002,305.422
NATx,NATx1008,S(=O)(=O)(N[C@H](C)c1onc(-c2ccc(OC)cc2)c1C(O)=O)CC(C)C,6,3,8,2.7802999,118.73,382.43698
NATx,NATx1009,OC[C@H]1N(c2c(nccc2)CN(CC1)C1CCN(CC1)C)C,4,1,2,1.4450001,42.84,304.43799
NATx,NATx1010,O(CC1(C[C@H](O)[C@H](O)C1)CNC1CCC1)c1nc(ccc1)C,4,3,6,1.41292,74.610001,306.40601
NATx,NATx1011,Clc1ccc(cc1)[C@@H](N1CCC[C@H]1C(=O)NCC#C)C(=O)NC,3,2,8,1.436408,61.439999,333.819
NATx,NATx1012,Clc1ccc(cc1)CNC1(COC1)Cc1noc(c1)C(O)(C)C,4,2,6,3.23457,67.519997,336.819
NATx,NATx1013,O=C1N(C[C@H](NC2CCC2)CCC[C@H](C1)C(=O)NC1CC1)C,3,2,5,1.4243,61.439999,307.43799
NATx,NATx1014,FC(F)(F)c1cc(N2CCN(CC2)[C@@H]2[C@H](O)[C@@H](O[C@@H]2CN)CO)ccc1,5,3,5,0.58679998,82.190002,375.39099
NATx,NATx1015,Fc1ccccc1CNC1(COC1)Cc1noc(c1)CN(C)C,4,1,7,2.5093701,50.529999,319.38
NATx,NATx1016,O1[C@H](CN)[C@H](N2CCN(CC2)c2ccccc2OC)[C@H](O)[C@@H]1CO,6,3,5,-0.7349,91.419998,337.41998
NATx,NATx1017,O1[C@@H]2O[C@H](C1)[C@@H](NCc1ccccc1OC)[C@H](O)[C@@H]2NCCOC,7,3,8,0.14040001,81.209999,338.40399
NATx,NATx1018,O=C1N(C[C@H](NC(=O)C)CCC[C@H](C1)C(=O)N1CCN(CC1)C)C,4,1,4,-0.086300001,72.959999,338.452
NATx,NATx1019,o1nc(cc1CN(C)C)CC1(NCc2ccccc2O)COC1,5,2,7,2.07587,70.760002,317.38901
NATx,NATx1020,Fc1cnccc1CNC[C@@H]1n2c(nc3cc(F)ccc23)COC1,4,1,4,3.1989,51.970001,330.33798
NATx,NATx1021,Fc1ccccc1[C@@H](N1CCC[C@H]1C(=O)NCC#C)C(=O)NC,3,2,8,0.92210799,61.439999,317.36398
NATx,NATx1022,S(=O)(=O)(N1C[C@@H](Oc2ncc(cc2)C(F)(F)F)COCC1)c1ccc(F)cc1,4,0,5,3.0195,68.730003,420.383
NATx,NATx1023,O1CC(=O)N[C@H](C1)[C@H](O)c1ccc(NC(=O)CC(C)(C)C)cc1,4,3,6,1.7052,87.660004,320.38901
NATx,NATx1024,O1[C@H]2[C@H](O[C@@H](C2)CC(=O)NC(C)C)[C@H](O)[C@H]1CNC1CCCC1,5,3,7,0.7191,79.82,326.43698
NATx,NATx1025,o1nc(cc1-c1ncccc1)CC1(NCC(C)(C)C)COC1,4,1,6,2.6837699,60.18,301.38998
NATx,NATx1026,O1CCN(CC1)C(=O)N1C[C@H](CC)[C@@H](CC1)CC(=O)NCC#C,3,1,8,0.92620802,61.880001,321.42099
NATx,NATx1027,O=C(NC)C1(N2CCC[C@H]2C(=O)NCCN(C)C)CCCCC1,4,2,8,0.57749999,64.68,324.46899
NATx,NATx1028,o1nc(cc1CC(C)C)CC1(NCc2cccnc2)COC1,4,1,7,2.63574,60.18,301.38998
NATx,NATx1029,OC[C@H]1N(c2c(nccc2)CN(CC1)C1CCCCC1)C,3,1,2,2.6835001,39.599998,289.423
NATx,NATx1030,o1nc(-c2ccccc2)c(C(O)=O)c1[C@H](NC(=O)NC(C)(C)C)C,4,4,7,3.2939999,104.46,331.37198
NATx,NATx1031,Fc1ccccc1C(=O)N1CCN2[C@@H](C1)CN(CC2(C)C)C,3,0,2,1.6761,26.790001,305.397
NATx,NATx1032,o1nc(-c2ccc(OC)cc2)c([C@H](NC(=O)C2CC2)C)c1C(O)=O,5,3,7,2.7311001,101.66,330.34
NATx,NATx1033,Clc1cc(ccc1)CNC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCOCC1,6,3,6,0.51740003,74.190002,356.85001
NATx,NATx1034,O1CCC(NCC2(C[C@H](O)[C@H](O)C2)COc2cccnc2)CC1,6,3,6,0.73100001,83.839996,322.405
NATx,NATx1035,Fc1ccccc1C(=O)N1CC(N2[C@H](C1)CN(CC2)C)(C)C,3,0,2,1.6761,26.790001,305.397
NATx,NATx1036,o1nc(cc1-c1cc(O)ccc1)CC1(NCC(C)C)COC1,4,2,6,2.60427,67.519997,302.37399
NATx,NATx1037,Fc1cc(ccc1)-c1nc(ncc1)N[C@@H]1[C@H]2OC[C@@H](OC)[C@H]2OC1,5,1,4,1.8758,65.5,331.34698
NATx,NATx1038,o1nc(-c2ccc(OC)cc2)c(C(=O)NC2CCC2)c1[C@@H](O)C,4,2,6,2.7813001,84.589996,316.35699
NATx,NATx1039,O=C(N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)CCC#N)C)NC(C)C,3,2,8,2.7997241,82.739998,315.42099
NATx,NATx1040,O(C(=O)NCCC)[C@H]1C[C@H](C=C1)c1c(n(nc1C)CCC#N)C,3,1,9,3.2283239,79.940002,316.405
NATx,NATx1041,O1CC(=O)N[C@H](CO)[C@H]1c1ccc(NC(=O)CCCCC)cc1,4,3,8,1.8493,87.660004,320.38901
NATx,NATx1042,o1nc(cc1-c1ccccc1)CC1(NCC(C)C)COC1,3,1,6,2.89867,47.290001,286.375
NATx,NATx1043,S(=O)(=O)(NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)NCCOC)C,4,2,10,1.5429,84.5,360.51898
NATx,NATx1044,Clc1ccc(cc1)-c1noc([C@H](NC(=O)NC(C)(C)C)C)c1C(O)=O,4,4,7,3.9474001,104.46,365.81699
NATx,NATx1045,Clc1ccc(cc1)[C@@H](N1CCC[C@H]1C(=O)NC(C)C)C(=O)NC,3,2,7,2.2116001,61.439999,337.85098
NATx,NATx1046,S(=O)(=O)(N1C[C@@H](Oc2cccnc2)COCC1)c1ccc(OC)cc1,6,0,5,1.5587,77.959999,364.422
NATx,NATx1047,O1CCN(CC1)C(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CO,3,1,5,2.0822001,49.77,295.423
NATx,NATx1048,O1CCC(N[C@@H]2[C@H](C[C@@H](O)[C@H]2O)c2ccc(OC)cc2)CC1,5,3,4,1.0415,70.949997,307.38998
NATx,NATx1049,O1[C@@H]2O[C@H](C1)[C@@H](NCc1ncccc1)[C@H](O)[C@@H]2N1CCN(CC1)C,7,2,4,-0.46180001,70.089996,334.41998
NATx,NATx1050,FC(F)(F)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNC2CCC2)nc1,4,3,7,2.4347999,74.610001,360.37598
NATx,NATx1051,Fc1ccc(cc1)C(=O)N1CCN2[C@@H](C1)CN(CC2(C)C)C,3,0,2,1.6761,26.790001,305.397
NATx,NATx1052,Fc1ccc(cc1)-c1onc(c1)CC1(NCC(C)C)COC1,3,1,6,3.03777,47.290001,304.36499
NATx,NATx1053,O=C(NC1CCCCC1)N1CCN2[C@@H](C1)CN(CC2(C)C)C,3,1,3,1.7388999,38.82,308.47
NATx,NATx1054,Clc1cc(ccc1)CNC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCCC1,5,3,6,1.281,64.959999,340.85098
NATx,NATx1055,Fc1ccc(cc1)-c1noc([C@H](NC(=O)NC(C)(C)C)C)c1C(O)=O,4,4,7,3.4331,104.46,349.362
NATx,NATx1056,O(CC(=O)N1C[C@H](CCN2CCCCC2)[C@@H](CC1)CC(O)=O)C,5,2,8,1.4482,70.080002,326.43698
NATx,NATx1057,o1nc(-c2ccc(OC)cc2)c([C@@H](O)C)c1C(=O)NC1CCC1,4,2,6,2.7813001,84.589996,316.35699
NATx,NATx1058,Fc1ccc(NC(=O)N2CCN3[C@@H](C2)CN(CC3(C)C)C)cc1,3,1,3,2.0678,38.82,320.41199
NATx,NATx1059,s1cccc1C(=O)N[C@H](C)c1c(noc1C(O)=O)-c1ccc(F)cc1,4,3,6,3.8269,92.43,360.36499
NATx,NATx1060,O1[C@@H]2[C@H]3[C@H](C)[C@@H](NC(=O)C)CC[C@@]3(CC[C@H]2[C@H](C)C1=O)C,2,1,2,2.5150001,55.400002,293.40698
NATx,NATx1061,S(=O)(=O)(N[C@H]1C[C@@H](Cc2noc(c2)-c2ccccc2)C1(C)C)C,3,1,5,2.84797,72.199997,334.44
NATx,NATx1062,O=C1N(CC[C@@H]2[C@H](C1)CCN(C2)C(=O)C)C1CCCCC1,2,0,2,2.4261,40.619999,292.423
NATx,NATx1063,O1c2cc(ccc2OC1)CN[C@@H]1[C@@H]2O[C@@H](OC2)[C@@H](NCCOC)[C@H]1O,8,3,7,-0.13950001,90.440002,352.38699
NATx,NATx1064,Fc1ccc(cc1)CNC1(COC1)Cc1noc(c1)CN(C)C,4,1,7,2.5093701,50.529999,319.38
NATx,NATx1065,O1CCN(CC1)C(=O)N1C[C@H](CC)[C@@H](CC1)CC(=O)NCCOC,4,1,9,0.93940002,71.110001,341.452
NATx,NATx1066,O1[C@@H]2O[C@H](C1)[C@@H](NCc1ccccc1)[C@H](O)[C@@H]2N(CC)CC,5,2,6,1.2376,53.959999,306.40601
NATx,NATx1067,O1[C@H]2[C@H](OC[C@H]2O)[C@@H](Nc2nc(ccn2)-c2cc(ccc2)C#N)C1,6,2,4,0.95428401,100.29,324.34
NATx,NATx1068,s1cc(nc1CN(Cc1cccnc1)C)C1(O)CCN(CC1)C,5,1,5,2.9275999,52.490002,332.47198
NATx,NATx1069,o1nc(cc1COc1ccccc1)CC1(NCCC)COC1,4,1,8,2.8310699,56.52,302.37399
NATx,NATx1070,Fc1cc2nc([nH]c2cc1)[C@H]1CCN(C1)Cc1ncccc1,4,2,3,3.3529,44.810001,296.349
NATx,NATx1071,O=C(NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)C#C)C1CCCCC1,2,1,5,2.0265081,32.34,274.40799
NATx,NATx1072,S(=O)(=O)(N[C@H]1C[C@@H](Cc2noc(c2)-c2ccc(F)cc2)C1(C)C)C,3,1,5,2.9870701,72.199997,352.42999
NATx,NATx1073,o1c2c(nc1[C@H]1CCN(C1)CC(C)C)cccc2C(OC)=O,3,0,5,3.0597,55.57,302.37399
NATx,NATx1074,s1cccc1-c1noc([C@@H](O)C)c1C(=O)N(Cc1cccnc1)C,4,1,6,3.4855001,79.459999,343.40698
NATx,NATx1075,Fc1cc2nc3n(c2cc1)[C@H](COC3)CNCc1ncccc1,4,1,4,3.0597999,51.970001,312.34799
NATx,NATx1076,o1nc(-c2ccc(OC)cc2)c([C@@H](O)C)c1C(=O)N1CCOCC1,5,1,5,1.9714,85.029999,332.35599
NATx,NATx1077,O=C(NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)CC)C1CCCCC1,2,1,5,2.8032999,32.34,278.44
NATx,NATx1078,FC(F)(F)Oc1ccc(cc1)CN[C@@H]1[C@@H]2O[C@@H](OC2)[C@@H](NCCOC)[C@H]1O,7,3,9,1.0304,81.209999,392.37399
NATx,NATx1079,Clc1ccc(S(=O)(=O)N[C@@H]2[C@H](C[C@@H](O)[C@H]2O)c2ccc(nc2)C(F)(F)F)cc1,5,3,5,2.6215,99.519997,436.83798
NATx,NATx1080,O=C(NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)CN(CC#C)C)NC(C)C,3,2,9,0.96940798,47.610001,306.45398
NATx,NATx1081,Clc1ccc(S(=O)(=O)N[C@@H]2[C@H](C[C@@H](O)[C@H]2O)c2ccccc2)cc1,4,3,4,1.8961999,86.629997,367.853
NATx,NATx1082,O=C(NCCC)[C@H]1N(CCC1)[C@@H](C(=O)NC)c1ccccc1,3,2,8,1.5598,61.439999,303.40601
NATx,NATx1083,S(=O)(=O)(C)c1cc2nc3n(c2cc1)[C@H](COC3)CNCc1nccn1C,6,1,5,2.0218999,91.040001,375.453
NATx,NATx1084,O1[C@@H]2O[C@H](C1)[C@@H](NCc1ccc(OC)cc1)[C@H](O)[C@@H]2NCCOC,7,3,8,0.14040001,81.209999,338.40399
NATx,NATx1085,s1cccc1C(=O)N[C@H](C)c1onc(-c2ccc(F)cc2)c1C(O)=O,4,3,6,3.8269,92.43,360.36499
NATx,NATx1086,S(=O)(=O)(N[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccccc1)c1ccccc1,4,3,4,1.2428,86.629997,333.40799
NATx,NATx1087,o1nc(cc1COc1ccccc1)C[C@H]1O[C@H](CN)[C@@H](O)CC1,5,2,6,1.92967,90.739998,318.37299
NATx,NATx1088,o1nc(-c2cccnc2)c(C(O)=O)c1[C@H](NC(=O)c1nn(C)c(c1)C)C,6,3,6,2.42242,123.14,355.354
NATx,NATx1089,O=C(NC1CCCCC1)NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)CC,2,2,6,2.7386999,44.369999,293.45499
NATx,NATx1090,Fc1ccc(cc1)-c1noc([C@H](NC(=O)c2noc(c2)C)C)c1C(O)=O,5,3,6,3.06182,118.46,359.31299
NATx,NATx1091,O(CC1(C[C@H](O)[C@H](O)C1)CNC(=O)NC(C)C)c1ccccc1,4,4,8,1.275,90.82,322.405
NATx,NATx1092,O1[C@H](CNC(C)C)[C@@H](N(Cc2ccccc2)C)[C@H](O)[C@@H]1CO,5,3,7,0.87199998,64.959999,308.422
NATx,NATx1093,o1nc(-c2ccccc2)c(C(=O)N2CCCCC2)c1[C@@H](O)C,3,1,4,3.1164999,66.57,300.358
NATx,NATx1094,O1[C@H](CN(C)C)[C@H](N2CCc3c(C2)cccc3)[C@H](O)[C@@H]1CO,5,2,4,0.36186999,56.169998,306.40601
NATx,NATx1095,O(CCC)c1cc(c2c(C[C@@H](CC2)[C@@H](C(O)=O)C)c1C)C,3,2,5,3.9177799,46.529999,290.40298
NATx,NATx1096,FC(F)(F)Oc1ccc(cc1)CN1C[C@@H](Oc2cccnc2)COCC1,5,0,6,3.5264001,43.82,368.35498
NATx,NATx1097,S(=O)(=O)(N[C@H](C)c1c(noc1C(O)=O)-c1ccc(F)cc1)c1ccccc1,5,3,6,3.3139,109.5,390.39099
NATx,NATx1098,O1[C@H]2[C@@H](CC1=O)[C@]1(C(CC2)[C@@](CO)(C)[C@H](OC(=O)NCC)CC1)C,3,2,5,2.2414999,84.860001,339.43201
NATx,NATx1099,Clc1ccc(cc1)-c1noc(C(=O)NCc2ncccc2)c1[C@@H](O)C,4,2,6,3.7351999,88.25,357.797
NATx,NATx1100,S(=O)(=O)(N[C@H](C)c1onc(-c2cccnc2)c1C(O)=O)c1ccc(OC)cc1,7,3,7,2.5783999,131.62,403.41501
NATx,NATx1101,Clc1ccc(cc1)-c1noc(C(=O)NCc2ccncc2)c1[C@@H](O)C,4,2,6,3.7351999,88.25,357.797
NATx,NATx1102,Clc1ccc(S(=O)(=O)N[C@H](C)c2onc(-c3ccc(F)cc3)c2C(O)=O)cc1,5,3,6,3.9672999,109.5,424.836
NATx,NATx1103,O(C)c1ccc(cc1)CN1CC(N2[C@H](C1)CN(CC2)C)(C)C,4,0,3,2.1717999,18.950001,303.44998
NATx,NATx1104,Clc1ccc(cc1)-c1noc(C(=O)NCc2cccnc2)c1[C@@H](O)C,4,2,6,3.7351999,88.25,357.797
NATx,NATx1105,O1C[C@H](OCCOC)CN(CC1)Cc1cc2c(nc1)cccc2,5,0,6,2.365,43.82,316.401
NATx,NATx1106,S(=O)(=O)(N[C@H](C)c1onc(-c2ccccc2)c1C(O)=O)c1ccccc1,5,3,6,3.1747999,109.5,372.401
NATx,NATx1107,Fc1ccc(cc1)-c1noc(C(=O)NCc2ncccc2)c1[C@@H](O)C,4,2,6,3.2209001,88.25,341.34198
NATx,NATx1108,Fc1ccc(cc1)-c1noc(C(=O)NCc2ccncc2)c1[C@@H](O)C,4,2,6,3.2209001,88.25,341.34198
NATx,NATx1109,Fc1ccc(cc1)-c1noc(C(=O)NCc2cccnc2)c1[C@@H](O)C,4,2,6,3.2209001,88.25,341.34198
NATx,NATx1110,O=C(N1C[C@H](CC)[C@@H](CC1)CC(=O)N(CC#N)C)CCCCC,3,0,11,2.813484,64.410004,321.465
NATx,NATx1111,Fc1cc(cc(F)c1)CNC(=O)c1c(noc1[C@@H](O)C)-c1cccnc1,4,2,6,3.3599999,88.25,359.332
NATx,NATx1112,O1[C@H](CNC2CCN(CC2)C)[C@H](N2CCC[C@@H]2COC)[C@H](O)[C@@H]1CO,7,3,7,-0.72979999,77.43,357.495
NATx,NATx1113,Clc1ccc(cc1)-c1noc([C@H](NS(=O)(=O)c2ccccc2)C)c1C(O)=O,5,3,6,3.8282001,109.5,406.84601
NATx,NATx1114,o1c(nnc1C(C)(C)C)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CO,3,1,5,3.75647,59.150002,306.44998
NATx,NATx1115,S(=O)(=O)(N[C@H](C)c1onc(-c2cccnc2)c1C(O)=O)c1ccc(cc1)C,6,3,6,2.8782201,122.39,387.41599
NATx,NATx1116,O1[C@@H]2O[C@H](C1)[C@@H](NCC1CCCCC1)[C@H](O)[C@@H]2N1CCN(CC1)C,6,2,4,0.25690001,57.200001,339.47998
NATx,NATx1117,S(=O)(=O)(N[C@H](C)c1onc(-c2ccc(F)cc2)c1C(O)=O)c1ccccc1,5,3,6,3.3139,109.5,390.39099
NATx,NATx1118,o1nc(-c2ccccc2)c(C(=O)NCc2ncccc2)c1[C@@H](O)C,4,2,6,3.0818,88.25,323.35199
NATx,NATx1119,O1[C@@H]2O[C@H](C1)[C@@H](NCC1CCCCC1)[C@H](O)[C@@H]2N1CCCCC1,5,2,4,1.4954,53.959999,324.465
NATx,NATx1120,o1nc(-c2ccccc2)c(C(=O)NCc2ccncc2)c1[C@@H](O)C,4,2,6,3.0818,88.25,323.35199
NATx,NATx1121,o1nc(-c2ccccc2)c(C(=O)NCc2cccnc2)c1[C@@H](O)C,4,2,6,3.0818,88.25,323.35199
NATx,NATx1122,Clc1cc(ccc1)CN1C[C@H](CC1)c1sc2c(n1)cccc2,2,0,3,5.2055998,16.129999,328.867
NATx,NATx1123,Fc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)c1ncccc1)C,5,3,6,3.1603999,105.32,355.32498
NATx,NATx1124,O1[C@H](CNC2CCN(CC2)C)[C@H](N2CCC(CC2)C)[C@H](O)[C@@H]1CO,6,3,5,-0.1087,68.199997,341.496
NATx,NATx1125,O1C[C@H](OCc2ccccc2)CN(CC1)Cc1ncccc1,4,0,5,3.0320001,34.59,298.38599
NATx,NATx1126,O1[C@H](CNC2CCCCC2)[C@H](N2CCC(CC2)C)[C@H](O)[C@@H]1CO,5,3,5,1.1298,64.959999,326.48099
NATx,NATx1127,Fc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)c1cccnc1)C,5,3,6,3.1603999,105.32,355.32498
NATx,NATx1128,OC[C@H]1N(c2nc(ccc2CN(CC1)Cc1ncccc1)C)C,4,1,3,2.5208199,52.490002,312.41699
NATx,NATx1129,Clc1cc(ccc1)CN1C[C@@H](Oc2ccccc2)COCC1,3,0,4,3.8862,21.700001,317.81598
NATx,NATx1130,OC[C@H]1N(c2nc(ccc2CN(CC1)Cc1ccncc1)C)C,4,1,3,2.5208199,52.490002,312.41699
NATx,NATx1131,o1nc(-c2ccc(OC)cc2)c([C@H](NC(=O)c2nccnc2)C)c1C(O)=O,7,3,7,2.4249001,127.44,368.349
NATx,NATx1132,O=C(N1C[C@H](CC)[C@@H](CC1)CC(=O)NCC#C)CCCCC,2,1,11,2.5809081,49.41,306.44998
NATx,NATx1133,OC[C@H]1N(c2nc(ccc2CN(CC1)Cc1cccnc1)C)C,4,1,3,2.5208199,52.490002,312.41699
NATx,NATx1134,Clc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)NCc1ncccc1,4,2,6,3.7351999,88.25,357.797
NATx,NATx1135,O=C1N(CC[C@@H]2[C@H](C1)CCN(C2)C(=O)CC(C)(C)C)C(C)C,2,0,4,2.9181001,40.619999,308.466
NATx,NATx1136,Clc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)NCc1ccncc1,4,2,6,3.7351999,88.25,357.797
NATx,NATx1137,Clc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)NCc1cccnc1,4,2,6,3.7351999,88.25,357.797
NATx,NATx1138,O(C)c1cc(ccc1)CNCC1(C[C@H](O)[C@H](O)C1)COCCOC,6,3,10,1.2162,80.18,339.43201
NATx,NATx1139,o1nc(-c2cc(OC)c(OC)cc2)c(C(=O)NC(C)(C)C)c1[C@@H](O)C,5,2,7,3.0359001,93.82,348.39899
NATx,NATx1140,[N@]12C[C@@H]([C@H](C[C@@H]1CNCc1cc(ccc1)C#N)CC2)CC,3,1,6,3.0346839,39.060001,283.41901
NATx,NATx1141,Fc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)NCc1ncccc1,4,2,6,3.2209001,88.25,341.34198
NATx,NATx1142,Fc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)NCc1ccncc1,4,2,6,3.2209001,88.25,341.34198
NATx,NATx1143,O=C(N1C[C@H](CC)[C@@H](CC1)CC(=O)NCCN1CCCCC1)C,3,1,8,1.8732001,52.650002,323.48099
NATx,NATx1144,Fc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)NCc1cccnc1,4,2,6,3.2209001,88.25,341.34198
NATx,NATx1145,[N@]12C[C@@H]([C@H](C[C@@H]1CNCc1cc(ccc1)C#N)CC2)C#C,3,1,6,2.2578919,39.060001,279.38699
NATx,NATx1146,O=C(N1CCC(N2CCN3[C@@H](C2)CN(CC3(C)C)C(=O)C)CC1)C,4,0,3,0.62419999,47.099998,336.47998
NATx,NATx1147,FC(F)(F)c1cc(ccc1)CN1C[C@@H](Oc2cccnc2)COCC1,4,0,5,3.9581001,34.59,352.35599
NATx,NATx1148,O=C1N(C[C@H](NC(=O)C(C)(C)C)CCC[C@H](C1)C(=O)NC1CC1)C,3,2,6,1.4445,78.510002,337.46399
NATx,NATx1149,FC(F)(F)c1ccc(cc1)CNC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)CC,2,1,6,4.4933,15.27,326.40601
NATx,NATx1150,o1nc(-c2cc(OC)c(OC)cc2)c(C(=O)N(CC#C)C)c1[C@@H](O)C,5,1,8,2.2128079,85.029999,344.367
NATx,NATx1151,O1CC(=O)N[C@H](CO)[C@H]1c1ccc(NC(=O)Nc2ccccc2)cc1,4,4,6,1.9744999,99.690002,341.367
NATx,NATx1152,Clc1cc(ccc1)CN[C@H](C)c1onc(-c2cccnc2)c1C(O)=O,5,3,6,4.3009,88.25,357.797
NATx,NATx1153,FC(F)(F)c1ccc(cc1)CNC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)C#C,2,1,6,3.7165079,15.27,322.37399
NATx,NATx1154,O1C[C@H](Oc2cccnc2)CN(CC1)Cc1cc(OC)ccc1,5,0,5,2.6364,43.82,314.38498
NATx,NATx1155,Clc1cc(ccc1)CN1CC[C@H](N(c2ncccc2C1)C)CO,3,1,3,3.4707999,39.599998,331.84698
NATx,NATx1156,o1nc(cc1-c1ncccc1)CC1(NCc2cccnc2)COC1,5,1,6,2.49927,73.07,322.36798
NATx,NATx1157,S(=O)(=O)(C)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNCC2CC2)cc1,6,3,8,0.97049999,95.860001,369.48199
NATx,NATx1158,O=C(NCC#C)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)C,2,2,9,2.1166079,58.200001,304.43399
NATx,NATx1159,O(C(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)NCC)CC,2,2,10,3.1133001,67.43,324.465
NATx,NATx1160,Oc1ccccc1CN1CC[C@H](N(c2ncccc2C1)C)CO,4,2,3,2.523,59.830002,313.401
NATx,NATx1161,O(C)c1ccc(cc1)CNCC1(C[C@H](O)[C@H](O)C1)COCCOC,6,3,10,1.2162,80.18,339.43201
NATx,NATx1162,Clc1ccccc1CN1CC[C@H](N(c2ncccc2C1)C)CO,3,1,3,3.4707999,39.599998,331.84698
NATx,NATx1163,FC(F)(F)c1ccc(O[C@@H]2CN(CCOC2)Cc2cccnc2)cc1,4,0,5,3.9581001,34.59,352.35599
NATx,NATx1164,S(=O)(=O)(C)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNCC(C)C)cc1,6,3,8,1.2165,95.860001,371.49799
NATx,NATx1165,O1[C@@H]2[C@H]3[C@H](C)[C@@H](NC(=O)NCC)CC[C@@]3(CC[C@H]2[C@H](C)C1=O)C,2,2,4,2.698,67.43,322.44901
NATx,NATx1166,S(=O)(=O)(C)c1ccc(O[C@@H]2CN(CCOC2)Cc2cccnc2)cc1,6,0,5,2.0313001,68.730003,362.44998
NATx,NATx1167,Clc1ccc(cc1)-c1cc2c(NC(=O)[C@@H]3N(CCNC3)C2=O)cc1,3,2,1,2.3731,61.439999,341.798
NATx,NATx1168,Clc1cc(ccc1)CN1CC[C@H](N(c2c(nccc2)C1)C)CO,3,1,3,3.4707999,39.599998,331.84698
NATx,NATx1169,s1c2c(nc1[C@H]1CCN(C1)CC1CCCCC1)cccc2,2,0,3,4.6659002,16.129999,300.47
NATx,NATx1170,Oc1ccccc1CN1CC[C@H](N(c2c(nccc2)C1)C)CO,4,2,3,2.523,59.830002,313.401
NATx,NATx1171,Clc1ccc(cc1)CN1C[C@@H](Oc2ccccc2)COCC1,3,0,4,3.8862,21.700001,317.81598
NATx,NATx1172,o1nc(-c2cccnc2)c(C(=O)N(Cc2cccnc2)C)c1[C@@H](O)C,5,1,6,2.819,92.349998,338.367
NATx,NATx1173,O1C[C@H](Oc2ccccc2)CN(CC1)Cc1ccc(OC)nc1,4,0,5,2.6364,43.82,314.38498
NATx,NATx1174,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C(=O)Cc2ccccc2)C1)(C)C)C,4,0,4,0.79566997,60.93,365.49799
NATx,NATx1175,Fc1ccccc1CN1C[C@@H](Oc2ccccc2)COCC1,3,0,4,3.3719001,21.700001,301.36099
NATx,NATx1176,FC(F)(F)c1ccc(O[C@@H]2CN(CCOC2)Cc2ncccc2)cc1,4,0,5,3.9581001,34.59,352.35599
NATx,NATx1177,S(=O)(=O)(C)c1ccc(O[C@@H]2CN(CCOC2)Cc2ncccc2)cc1,6,0,5,2.0313001,68.730003,362.44998
NATx,NATx1178,o1nc(-c2cccnc2)c(C(O)=O)c1[C@H](NC(=O)c1ccccc1)C,5,3,6,3.0213001,105.32,337.33499
NATx,NATx1179,o1nc(-c2cc(OC)c(OC)cc2)c(C(=O)N(CC)CC)c1[C@@H](O)C,5,1,8,2.9895999,85.029999,348.39899
NATx,NATx1180,S=C(NCC1CCCCC1)NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)C#C,2,2,7,2.374408,59.389999,319.517
NATx,NATx1181,Clc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)c1nn(C)c(c1)C)C,5,3,6,3.68082,110.25,388.811
NATx,NATx1182,Fc1ccc(cc1)CN1C[C@@H](Oc2ccccc2)COCC1,3,0,4,3.3719001,21.700001,301.36099
NATx,NATx1183,o1nc(cc1C(O)(C)C)CC1(NCc2c3OCOc3ccc2)COC1,6,2,6,2.30987,85.980003,346.383
NATx,NATx1184,O1CCN(CC1)C(=O)N1C[C@H](CCN(CC)CC)[C@@H](CC1)CC(O)=O,5,2,9,1.5833,73.32,355.479
NATx,NATx1185,Clc1ccc(S(=O)(=O)NCC2(C[C@H](O)[C@H](O)C2)COc2cccnc2)cc1,6,3,7,1.5943,108.75,412.89398
NATx,NATx1186,O[C@H]1[C@H](NCC2CCCC2)[C@H](C[C@H]1O)c1ccccc1C,3,3,4,2.35252,52.490002,289.41901
NATx,NATx1187,S=C(NCC1CCCCC1)NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)CC,2,2,7,3.1512001,59.389999,323.54901
NATx,NATx1188,s1c2c(nc1[C@H]1CCN(C1)Cc1cc(F)c(F)cc1)cccc2,2,0,3,4.8304,16.129999,330.40201
NATx,NATx1189,o1nc(-c2ccccc2)c(C(O)=O)c1[C@H](NC(=O)c1ccncc1)C,5,3,6,3.0213001,105.32,337.33499
NATx,NATx1190,FC(F)(F)c1ccccc1CN1C[C@@H](Oc2cccnc2)COCC1,4,0,5,3.9581001,34.59,352.35599
NATx,NATx1191,O[C@H]1[C@H](NCC2CCCC2)[C@H](C[C@H]1O)c1cc(ccc1)C,3,3,4,2.35252,52.490002,289.41901
NATx,NATx1192,o1nc(-c2ccccc2)c(C(O)=O)c1[C@H](NC(=O)c1cccnc1)C,5,3,6,3.0213001,105.32,337.33499
NATx,NATx1193,O1C[C@H](Oc2nc(ccc2)C)CN(CC1)Cc1ccc(OC)nc1,4,0,5,2.3398199,56.709999,329.39999
NATx,NATx1194,Fc1ccc(cc1)CN[C@H](C)c1onc(-c2cccnc2)c1C(O)=O,5,3,6,3.7866001,88.25,341.34198
NATx,NATx1195,OC[C@H]1N(c2ncccc2CN(CC1)Cc1ccccc1)C,3,1,3,2.8174,39.599998,297.40201
NATx,NATx1196,Fc1ccc(cc1)CN1C[C@@H](Oc2ncc(cc2)C(F)(F)F)COCC1,3,0,5,4.0971999,34.59,370.34598
NATx,NATx1197,O(CC1(C[C@H](O)[C@H](O)C1)CNCC1CCCC1)c1cccnc1,5,3,7,1.7422,74.610001,320.43298
NATx,NATx1198,S(=O)(=O)(NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)NCCN(C)C)C,4,2,10,1.4581,78.510002,373.56198
NATx,NATx1199,Clc1cc(ccc1F)C(=O)Nc1ccc(cc1)[C@@H](O)[C@@H]1NC(=O)COC1,4,3,5,2.3752999,87.660004,378.78699
NATx,NATx1200,Fc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)c1nn(C)c(c1)C)C,5,3,6,3.1665201,110.25,372.35599
NATx,NATx1201,Clc1cc(ccc1F)C(=O)Nc1ccc(cc1)[C@H]1OCC(=O)N[C@@H]1CO,4,3,5,2.3752999,87.660004,378.78699
NATx,NATx1202,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN(CC)CC)C(=O)C1CCC1,4,2,9,2.4577999,60.849998,324.465
NATx,NATx1203,Clc1ccc(cc1)CN1CC[C@H](N(c2ncccc2C1)C)CO,3,1,3,3.4707999,39.599998,331.84698
NATx,NATx1204,o1nc(-c2cc(OC)c(OC)cc2)c(C(=O)N(CCC)C)c1[C@@H](O)C,5,1,8,2.9895999,85.029999,348.39899
NATx,NATx1205,Clc1ccc(cc1)C(=O)N[C@H](C)c1onc(-c2cccnc2)c1C(O)=O,5,3,6,3.6747,105.32,371.78
NATx,NATx1206,s1c2c(nc1[C@H]1CCN(C1)Cc1ccccc1F)cccc2,2,0,3,4.6912999,16.129999,312.41199
NATx,NATx1207,S(=O)(=O)(NCC1(C[C@H](O)[C@H](O)C1)COc1cccnc1)c1ccc(F)cc1,6,3,7,1.08,108.75,396.439
NATx,NATx1208,OC[C@H]1N(c2c(nccc2)CN(CC1)Cc1ccccc1)C,3,1,3,2.8174,39.599998,297.40201
NATx,NATx1209,Clc1ccccc1CNC1(COC1)Cc1noc(c1)C(C)(C)C,3,1,6,3.99317,47.290001,334.84698
NATx,NATx1210,Clc1ccc(cc1)-c1noc([C@H](NC(=O)c2ncccc2)C)c1C(O)=O,5,3,6,3.6747,105.32,371.78
NATx,NATx1211,Clc1ccc(cc1)-c1noc([C@H](NC(=O)c2cccnc2)C)c1C(O)=O,5,3,6,3.6747,105.32,371.78
NATx,NATx1212,FC(F)(F)c1cc(ccc1)CN[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1cccnc1,4,3,5,3.0458,65.379997,352.35599
NATx,NATx1213,O=C(N1CCN2[C@@H](C1)CN(CC2(C)C)C(=O)C)C1CCCCC1,3,0,3,1.7201999,43.860001,321.465
NATx,NATx1214,Clc1ccc(cc1)CN1CC[C@H](N(c2c(nccc2)C1)C)CO,3,1,3,3.4707999,39.599998,331.84698
NATx,NATx1215,O1C[C@H](Oc2cccnc2)CN(CC1)Cc1ccc(OC)cc1,5,0,5,2.6364,43.82,314.38498
NATx,NATx1216,O[C@H]1CC(C[C@H]1O)(CNCc1c2c(n(c1)C)cccc2)COC,4,3,6,2.0418999,66.650002,318.41699
NATx,NATx1217,o1nc(cc1CN(C)c1ccccc1)C[C@@H]1C[C@H](N)C1(C)C,2,1,5,3.4932699,55.290001,299.418
NATx,NATx1218,Clc1ccc(cc1)-c1noc(C(=O)N(CC=C)CC=C)c1[C@@H](O)C,3,1,8,3.9579999,66.57,346.814
NATx,NATx1219,O1[C@@H]2O[C@H](C1)[C@@H](N)[C@H](O)[C@@H]2N1CCC(CC1)Cc1ccccc1,5,2,3,0.75296998,67.949997,318.41699
NATx,NATx1220,Fc1ccccc1CNC1(COC1)Cc1noc(c1)C(C)(C)C,3,1,6,3.4788699,47.290001,318.392
NATx,NATx1221,Fc1ccc(cc1)CN1C[C@@H](Oc2nc(ccc2)C)COCC1,3,0,4,3.07532,34.59,316.37601
NATx,NATx1222,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C(C)C)C1)(C)C)c1ccccc1,4,0,3,1.8641,43.860001,351.51498
NATx,NATx1223,O[C@H]1[C@H](NCc2ccccc2)[C@H](C[C@H]1O)c1ccccc1,3,3,4,2.3204999,52.490002,283.371
NATx,NATx1224,Fc1ccc(cc1)-c1noc([C@H](NC(=O)c2ncccc2)C)c1C(O)=O,5,3,6,3.1603999,105.32,355.32498
NATx,NATx1225,Clc1cc(ccc1)CNCC1(C[C@H](O)[C@H](O)C1)COc1nccnc1,5,3,7,2.0669999,87.5,363.845
NATx,NATx1226,n1c2c(n(C)c1[C@H]1CCN(C1)Cc1ncccc1)cccc2,3,0,3,3.5834,33.950001,292.38599
NATx,NATx1227,O1C[C@H](OCCC(C)C)CN(CC1)Cc1ccc(OC)cc1,4,0,7,3.2251,30.93,307.43399
NATx,NATx1228,Fc1ccc(cc1)-c1noc([C@H](NC(=O)c2cccnc2)C)c1C(O)=O,5,3,6,3.1603999,105.32,355.32498
NATx,NATx1229,Fc1cc2nc([nH]c2cc1)[C@H]1CCN(C1)CC1CCCCC1,3,2,3,4.0716,31.92,301.409
NATx,NATx1230,o1nc(cc1C(C)(C)C)CC1(NCc2ccccc2O)COC1,4,2,6,3.0453701,67.519997,316.401
NATx,NATx1231,S(C)c1ccc(cc1)CNC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)CC,2,1,6,3.8849001,15.27,304.50198
NATx,NATx1232,Fc1ccc(cc1)-c1noc(C(=O)N(CC=C)CC=C)c1[C@@H](O)C,3,1,8,3.4437001,66.57,330.35898
NATx,NATx1233,o1nc(cc1C(O)(C)C)CC1(NCc2ccccc2OC)COC1,5,2,7,2.5897701,76.75,332.39999
NATx,NATx1234,o1nc(-c2ccc(OC)cc2)c(C(O)=O)c1[C@H](NC(=O)c1nccnc1)C,7,3,7,2.4249001,127.44,368.349
NATx,NATx1235,o1nc(cc1CN(C)C)CC1(NCc2c3OCOc3ccc2)COC1,6,1,7,2.0989699,68.989998,345.39899
NATx,NATx1236,O1[C@H](CNC(C)C)[C@H](N(CCc2ccccc2)C)[C@H](O)[C@@H]1CO,5,3,8,0.64806998,64.959999,322.44901
NATx,NATx1237,[N@]12C[C@@H]([C@H](C[C@@H]1CNCc1cc(ccc1)C#N)CC2)C=C,3,1,6,2.810684,39.060001,281.40298
NATx,NATx1238,o1nc(cc1CO)CC1(NCc2cc3c(nc2)cccc3)COC1,5,2,6,2.34917,80.410004,325.36798
NATx,NATx1239,Clc1cc(ccc1)CNC1(COC1)Cc1noc(c1)C(C)(C)C,3,1,6,3.99317,47.290001,334.84698
NATx,NATx1240,S(=O)(=O)(C)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNC(=O)NCCC)cc1,6,4,10,0.68010002,124.96,400.496
NATx,NATx1241,o1nc(-c2ccccc2)c(C(=O)N(CC=C)CC=C)c1[C@@H](O)C,3,1,8,3.3046,66.57,312.36899
NATx,NATx1242,O=C(N1CCN2[C@@H](C1)CN(CC2(C)C)C)Cc1ccccc1,3,0,3,1.46587,26.790001,301.43399
NATx,NATx1243,O[C@H]1[C@H](NCc2cc(ccc2)C#N)[C@H](C[C@H]1O)c1cccnc1,5,3,5,1.587184,89.169998,309.36899
NATx,NATx1244,s1c2c(nc1[C@H]1CCN(C1)Cc1ccccc1)cccc2,2,0,3,4.5521998,16.129999,294.422
NATx,NATx1245,O1[C@@H]2O[C@H](C1)[C@@H](NCC1CC1)[C@H](O)[C@@H]2N(CCc1ncccc1)C,6,2,7,0.40867001,66.849998,333.43201
NATx,NATx1246,S(=O)(=O)(C)c1cc2nc3n(c2cc1)[C@H](COC3)CNCc1ccncc1F,6,1,5,2.4633,86.110001,390.439
NATx,NATx1247,FC(F)(F)Oc1cc(ccc1)CNC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)C#C,3,1,7,3.2848079,24.5,338.37299
NATx,NATx1248,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C(=O)c2ccc(cc2)C)C1)(C)C)C,4,0,3,1.17522,60.93,365.49799
NATx,NATx1249,O=C1N(C[C@H](NC(=O)C2CC2)CCC[C@H](C1)C(=O)N(CC)CC)C,3,1,7,1.3982,69.720001,337.46399
NATx,NATx1250,S(=O)(=O)(Nc1ccc(cc1)[C@H]1OCC(=O)N[C@@H]1CO)Cc1ccccc1,5,3,6,1.5388,104.73,376.43298
NATx,NATx1251,Clc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)N(CC=C)CC=C,3,1,8,3.9579999,66.57,346.814
NATx,NATx1252,Fc1cnccc1CNC[C@@H]1n2c(nc3cc(OC)ccc23)COC1,5,1,5,3.0683999,61.200001,342.37399
NATx,NATx1253,Fc1ccc(cc1)-c1onc(c1)C[C@@H]1C[C@H](N(C)C)C1(C)C,2,0,4,3.99947,29.27,302.39301
NATx,NATx1254,FC(F)(F)c1ccc(O[C@@H]2CN(CCOC2)CC2CCCC2)cc1,3,0,5,4.2866998,21.700001,343.38898
NATx,NATx1255,O=C(N1CCN2[C@@H](C1)CN(CC2(C)C)C(=O)C)c1ccccc1,3,0,3,1.4536999,43.860001,315.41699
NATx,NATx1256,o1nc(cc1C(C)(C)C)CC1(NCc2ccccc2)COC1,3,1,6,3.3397701,47.290001,300.40201
NATx,NATx1257,FC(F)(F)c1ccc(cc1)CNC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)C=C,2,1,6,4.2693,15.27,324.38998
NATx,NATx1258,OC[C@H]1N(c2nc(ccc2CN(CC1)C1CCN(CC1)C)C)C,4,1,2,1.75342,42.84,318.465
NATx,NATx1259,Fc1ccc(cc1)C(=O)Nc1ccc(cc1)[C@@H](O)[C@@H]1NC(=O)COC1,4,3,5,1.7219,87.660004,344.34198
NATx,NATx1260,Clc1ccc(S(=O)(=O)N2C[C@@H](Oc3ccc(cc3)C(F)(F)F)COCC2)cc1,4,0,5,4.1388001,55.84,435.85001
NATx,NATx1261,O1c2cc(ccc2OC1)CNC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)CC,4,1,5,2.8917,33.73,302.418
NATx,NATx1262,o1nc(-c2cc(OC)c(OC)cc2)c(C(=O)NC2CCC2)c1[C@@H](O)C,5,2,7,2.7899001,93.82,346.383
NATx,NATx1263,O1C[C@H](Oc2ccc(OC)cc2)CN(CC1)C1CCN(CC1)C,5,0,4,1.869,34.169998,320.43298
NATx,NATx1264,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN1CCNCC1)C(=O)C1CCC1,5,3,7,1.0211999,72.879997,337.46399
NATx,NATx1265,O(CC1(C[C@H](O)[C@H](O)C1)CNCc1ncccc1)c1cccnc1,6,3,7,1.4136,87.5,329.39999
NATx,NATx1266,O=C1N(C[C@H](NCC2CC2)CCC[C@H](C1)C(=O)N(CC)CC)C,3,1,7,1.8716,52.650002,323.48099
NATx,NATx1267,O1c2cc(ccc2OC1)CNC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)C#C,4,1,5,2.114908,33.73,298.38599
NATx,NATx1268,O1C[C@@H](n2c(nc3c2cc(OC)cc3)C1)CNCc1ncccc1,5,1,5,2.9293001,61.200001,324.384
NATx,NATx1269,Clc1ccc(cc1)CNC1(COC1)Cc1noc(c1)C(C)(C)C,3,1,6,3.99317,47.290001,334.84698
NATx,NATx1270,Clc1ccc(cc1)CNCC1(C[C@H](O)[C@H](O)C1)COc1nccnc1,5,3,7,2.0669999,87.5,363.845
NATx,NATx1271,S(=O)(=O)(C)c1cc2nc3n(c2cc1)[C@H](COC3)CNCc1cccnc1,6,1,5,2.3241999,86.110001,372.44901
NATx,NATx1272,O1CCN(CC1)C(=O)C[C@@H]1CCN(C[C@@H]1CC)C(=O)N1CCOCC1,4,0,6,1.0355999,62.32,353.46298
NATx,NATx1273,O1CC(=O)N[C@H](CO)[C@H]1c1ccc(NC(=O)c2ccccc2)cc1,4,3,5,1.5828,87.660004,326.35199
NATx,NATx1274,O1CC(=O)N[C@H](C1)[C@H](O)c1ccc(NC(=O)c2ccccc2)cc1,4,3,5,1.5828,87.660004,326.35199
NATx,NATx1275,OC[C@H]1N(c2nc(ccc2CN(CC1)C1CCCCC1)C)C,3,1,2,2.99192,39.599998,303.44998
NATx,NATx1276,O[C@H]1[C@H](NCc2ccccc2)[C@H](C[C@H]1O)C1CCCCC1,3,3,4,2.7332001,52.490002,289.41901
NATx,NATx1277,Clc1ccc(S(=O)(=O)N2C[C@@H](Oc3ccc(OC)cc3)COCC2)cc1,5,0,5,2.8171,65.07,397.879
NATx,NATx1278,FC1(F)CCC(NC[C@H]2O[C@H]3[C@H](O[C@@H](C3)CC(=O)NC(C)C)[C@@H]2O)CC1,5,3,7,1.3544,79.82,376.444
NATx,NATx1279,O1C[C@@H](n2c(nc3c2cc(OC)cc3)C1)CNCc1ccncc1,5,1,5,2.9293001,61.200001,324.384
NATx,NATx1280,o1nc(cc1CN(C)C)CC1(NCc2cc3OCOc3cc2)COC1,6,1,7,2.0989699,68.989998,345.39899
NATx,NATx1281,O1C[C@@H](n2c(nc3c2cc(OC)cc3)C1)CNCc1cccnc1,5,1,5,2.9293001,61.200001,324.384
NATx,NATx1282,o1nc(cc1C(O)(C)C)CC1(NCc2cc(OC)ccc2)COC1,5,2,7,2.5897701,76.75,332.39999
NATx,NATx1283,O=C(N1C[C@H](CC)[C@@H](CC1)CC(=O)NCC=C)CCCCC,2,1,11,3.1336999,49.41,308.466
NATx,NATx1284,o1nc(cc1COC)CC1(NCc2ccc(NC(=O)C)cc2)COC1,5,2,9,2.41347,85.620003,345.39899
NATx,NATx1285,Clc1ccc(cc1)CN[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccccc1,3,3,4,2.9739001,52.490002,317.81598
NATx,NATx1286,O=C1N(C[C@H](NC(=O)NCCC)CCC[C@H](C1)C(=O)N(CC)CC)C,3,2,9,1.5812,81.75,354.495
NATx,NATx1287,Fc1cc(ccc1F)CN1C[C@H](CC1)c1[nH]c2c(n1)cc(F)cc2,3,2,3,4.2361002,31.92,331.341
NATx,NATx1288,O(CC1(C[C@H](O)[C@H](O)C1)CNC(=O)Nc1cccnc1)c1cccnc1,6,4,8,1.1791,116.6,358.39798
NATx,NATx1289,O1C[C@@H](n2c(nc3cc(OC)ccc23)C1)CNCc1cccnc1,5,1,5,2.9293001,61.200001,324.384
NATx,NATx1290,Fc1ccc(cc1)CNCC1(C[C@H](O)[C@H](O)C1)COc1nccnc1,5,3,7,1.5527,87.5,347.38998
NATx,NATx1291,o1nc(-c2cccnc2)c(C(O)=O)c1[C@H](NC(=O)Nc1ccccc1)C,5,4,7,3.4130001,117.35,352.35001
NATx,NATx1292,O(C)c1ccc(cc1)CNC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)CC,3,1,6,3.1716001,24.5,288.435
NATx,NATx1293,Fc1ccc(cc1)CNC1(COC1)Cc1noc(c1)C(C)(C)C,3,1,6,3.4788699,47.290001,318.392
NATx,NATx1294,o1c(nnc1C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CO)-c1n(cnc1)C,4,1,5,3.2186699,76.970001,330.43201
NATx,NATx1295,FC(F)(F)c1cc2[nH]c(nc2cc1)[C@H]1CCN(C1)Cc1ccncc1,4,2,4,4.5440998,44.810001,346.35599
NATx,NATx1296,FC(F)(F)c1cc2[nH]c(nc2cc1)[C@H]1CCN(C1)Cc1cccnc1,4,2,4,4.5440998,44.810001,346.35599
NATx,NATx1297,O(C)c1ccc(cc1)CNC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)C#C,3,1,6,2.3948081,24.5,284.40298
NATx,NATx1298,Clc1ccc(cc1)CN[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccc(nc1)C(F)(F)F,4,3,5,3.6991999,65.379997,386.80099
NATx,NATx1299,FC(F)(F)c1ccc(cc1)CNC1(COC1)Cc1noc(c1)C(O)(C)C,4,2,7,3.9114699,67.519997,370.371
NATx,NATx1300,o1nc(-c2cc(OC)c(OC)cc2)c(C(=O)N2CCCC2)c1[C@@H](O)C,5,1,6,2.7435999,85.029999,346.383
NATx,NATx1301,FC(F)(F)Oc1ccc(cc1)CNC1(COC1)Cc1noc(c1)C(O)(C)C,5,2,8,3.4797699,76.75,386.37
NATx,NATx1302,Clc1ccccc1CNC1(COC1)Cc1noc(c1)CC(C)C,3,1,7,3.89414,47.290001,334.84698
NATx,NATx1303,S(=O)(=O)(N1C[C@@H](Oc2ccc(OC)cc2)COCC1)c1ccc(F)cc1,5,0,5,2.3027999,65.07,381.42398
NATx,NATx1304,Fc1cnccc1CNC[C@@H]1n2c(nc3cc(ccc23)C(F)(F)F)COC1,4,1,5,4.3901,51.970001,380.345
NATx,NATx1305,o1nc(-c2ccc(OC)cc2)c([C@H](NC(=O)CC(C)C)C)c1C(O)=O,5,3,8,3.3671999,101.66,346.383
NATx,NATx1306,o1nc(cc1COC)CC1(NCc2ccc(N(C)C)cc2)COC1,4,1,8,2.52107,59.759998,331.41599
NATx,NATx1307,Clc1ccc(cc1)C(=O)N1CCN2[C@@H](C1)CN(CC2(C)C)C(=O)C,3,0,3,2.1071,43.860001,349.862
NATx,NATx1308,S(=O)(=O)(C)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNC2CCC2)cc1,6,3,7,1.113,95.860001,369.48199
NATx,NATx1309,O1[C@H]2[C@H](O[C@@H](C2)CC(=O)NC(C)C)[C@H](O)[C@H]1CNC1CCCCC1,5,3,7,1.1092,79.82,340.46399
NATx,NATx1310,Clc1ccc(cc1)-c1noc([C@H](NC(=O)Nc2cccnc2)C)c1C(O)=O,5,4,7,4.0664001,117.35,386.79498
NATx,NATx1311,O1CCN(CC1)CC[C@H]1CN(CC[C@H]1CC(O)=O)C(=O)C1CCC1,5,2,7,1.4482,70.080002,338.448
NATx,NATx1312,Fc1ccc(cc1)CN[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccccc1,3,3,4,2.4596,52.490002,301.36099
NATx,NATx1313,O1c2cc(ccc2OC1)-c1nc(ncc1)N[C@@H]1[C@H]2OC[C@@H](OC)[C@H]2OC1,7,1,4,1.4654,83.959999,357.366
NATx,NATx1314,Clc1cc(ccc1)CNC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N(CCN(C)C)C,6,3,9,0.67860001,68.199997,371.909
NATx,NATx1315,o1nc(cc1CC(C)C)CC1(NCc2ccccc2O)COC1,4,2,7,2.9463401,67.519997,316.401
NATx,NATx1316,Fc1cc2nc3n(c2cc1)[C@H](COC3)CNCc1nc(OC)ccc1,4,1,5,3.0683999,61.200001,342.37399
NATx,NATx1317,S(=O)(=O)(N1C[C@@H](Oc2ccccc2)COCC1)c1ccc(OC)cc1,5,0,5,2.1637001,65.07,363.43399
NATx,NATx1318,O=C(N1CCN2[C@@H](C1)CN(CC2(C)C)C)c1ccc(cc1)C,3,0,2,1.84542,26.790001,301.43399
NATx,NATx1319,O1CCC(NCC2(C[C@H](O)[C@H](O)C2)COc2nc(ccc2)C)CC1,5,3,6,1.03942,83.839996,336.43201
NATx,NATx1320,Clc1ccc(cc1)CN1C[C@H](CC1)c1[nH]c2c(n1)cc(F)cc2,3,2,3,4.6113,31.92,329.806
NATx,NATx1321,S(=O)(=O)(N1C[C@@H](Oc2ncc(cc2)C(F)(F)F)COCC1)c1ccc(OC)cc1,5,0,6,2.8889999,77.959999,432.41901
NATx,NATx1322,Fc1ccc(cc1)-c1noc([C@H](NC(=O)Nc2cccnc2)C)c1C(O)=O,5,4,7,3.5520999,117.35,370.34
NATx,NATx1323,S(=O)(=O)(N[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccccc1)c1cc(ccc1)C#N,5,3,5,1.114484,110.42,358.418
NATx,NATx1324,o1nc(cc1C(O)(C)C)CC1(NCc2ccc(OC)cc2)COC1,5,2,7,2.5897701,76.75,332.39999
NATx,NATx1325,o1nc(cc1-c1cc(O)ccc1)CC1(NCC(C)(C)C)COC1,4,2,6,2.99437,67.519997,316.401
NATx,NATx1326,Fc1ccc(cc1)CN1CCN2[C@@H](C1)CN(CC2(C)C)C(=O)C,3,0,3,2.2190001,26.790001,319.42398
NATx,NATx1327,o1nc(cc1-c1ccc(OC)cc1)C[C@H]1CNCC[C@H]1CC(O)=O,5,3,6,2.59307,84.589996,330.384
NATx,NATx1328,O1[C@H]2[C@H](OC[C@H]2OC)[C@@H](Nc2nc(ccn2)-c2cc(ccc2)C#N)C1,6,1,5,1.608384,89.290001,338.367
NATx,NATx1329,Fc1ccccc1C(=O)N1CCN2[C@@H](C1)CN(CC2(C)C)C(=O)C,3,0,3,1.5928,43.860001,333.40698
NATx,NATx1330,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C(=O)c2ccccc2OC)C1)(C)C)C,5,0,4,0.87540001,70.160004,381.49701
NATx,NATx1331,FC(F)(F)c1cc2nc3n(c2cc1)[C@H](COC3)CNCc1cccnc1,4,1,5,4.2509999,51.970001,362.35498
NATx,NATx1332,Clc1ccc(S(=O)(=O)N[C@@H]2[C@H](C[C@@H](O)[C@H]2O)c2ccc(cc2)C(F)(F)F)cc1,4,3,5,3.2265,86.629997,435.85001
NATx,NATx1333,s1cccc1-c1noc([C@@H](O)C)c1C(=O)N[C@H](C)c1ccccc1,3,2,6,4.1384001,75.360001,342.41901
NATx,NATx1334,FC(F)(F)Oc1ccc(cc1)CNC1(COC1)Cc1noc(c1)CN(C)C,5,1,9,3.2688701,59.759998,385.38599
NATx,NATx1335,Fc1ccccc1CN1C[C@H](CC1)c1[nH]c2c(n1)cc(F)cc2,3,2,3,4.0970001,31.92,313.35098
NATx,NATx1336,S(=O)(=O)(N[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccccc1C)c1ccccc1,4,3,4,1.5512201,86.629997,347.435
NATx,NATx1337,FC(F)(F)c1cc2[nH]c(nc2cc1)[C@H]1CCN(C1)Cc1ncccc1,4,2,4,4.5440998,44.810001,346.35599
NATx,NATx1338,Clc1ccc(cc1)[C@@H](N1CCC[C@H]1C(=O)NC(C)(C)C)C(=O)NC,3,2,7,2.6017001,61.439999,351.87799
NATx,NATx1339,S(=O)(=O)(N1C[C@@H](Oc2nc(ccc2)C)COCC1)c1ccc(OC)cc1,5,0,5,1.86712,77.959999,378.44901
NATx,NATx1340,O1CCN(CC1)C(=O)N1C[C@H](CC)[C@@H](CC1)CC(=O)NCCN(C)C,4,1,9,0.85460001,65.120003,354.495
NATx,NATx1341,o1nc(cc1CN(C)C)CC1(NCc2ccc(cc2)C#N)COC1,5,1,8,2.2419541,74.32,326.39999
NATx,NATx1342,Fc1ccc(cc1)C(=O)N1CCN2[C@@H](C1)CN(CC2(C)C)C(=O)C,3,0,3,1.5928,43.860001,333.40698
NATx,NATx1343,S(=O)(=O)(N[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1cc(ccc1)C)c1ccccc1,4,3,4,1.5512201,86.629997,347.435
NATx,NATx1344,O(C)c1cc(ccc1)C(=O)NCC1(C[C@H](O)[C@H](O)C1)COCCOC,6,3,10,0.58999997,97.25,353.41498
NATx,NATx1345,Clc1ccc(S(=O)(=O)N[C@@H]2[C@H](C[C@@H](O)[C@H]2O)c2ccccc2C)cc1,4,3,4,2.2046199,86.629997,381.88
NATx,NATx1346,O1[C@@H]2O[C@H](C1)[C@@H](NCc1ccccc1)[C@H](O)[C@@H]2N1CCN(CC1)C,6,2,4,0.1432,57.200001,333.43201
NATx,NATx1347,Fc1cc2nc3n(c2cc1)[C@H](COC3)CNCc1ncccc1C,4,1,4,3.3682201,51.970001,326.375
NATx,NATx1348,o1nc(cc1-c1ccc(OC)cc1)CC1(NCC(C)C)COC1,4,1,7,2.90727,56.52,316.401
NATx,NATx1349,Fc1cc(NC(=O)N2C[C@H](CC2)c2oc3c(n2)cccc3)ccc1,2,1,4,3.9883001,58.369999,325.34299
NATx,NATx1350,Fc1cnccc1CNC[C@@H]1n2c(nc3c2cc(cc3)C)COC1,4,1,4,3.3682201,51.970001,326.375
NATx,NATx1351,o1nc(cc1COc1ccccc1)CC1(N(CC)CC)COC1,4,0,8,3.17327,47.73,316.401
NATx,NATx1352,FC(F)(F)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNC2CCOCC2)nc1,5,3,7,2.0613,83.839996,390.40198
NATx,NATx1353,Fc1ccc(N2CCN(CC2)[C@@H]2[C@H](O)[C@@H](O[C@@H]2CN(C)C)CO)cc1,5,2,5,-0.0015,59.41,353.43799
NATx,NATx1354,O(C)c1cc(ccc1)CN[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1cccnc1,5,3,5,1.7241,74.610001,314.38498
NATx,NATx1355,o1c(C)c(cc1C)C(=O)N[C@H](C)c1onc(-c2cccnc2)c1C(O)=O,5,3,6,3.2311399,118.46,355.35001
NATx,NATx1356,S(=O)(=O)(N[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccc(cc1)C(F)(F)F)c1ccc(F)cc1,4,3,5,2.7121999,86.629997,419.39499
NATx,NATx1357,OCC1CCC(N2CC[C@H](N(c3c(nccc3)C2)C)CO)CC1,4,2,3,1.9019001,59.830002,319.44901
NATx,NATx1358,o1nc(-c2ccc(OC)cc2)c(C(O)=O)c1[C@H](NC(=O)NC(C)(C)C)C,5,4,8,3.3025999,113.69,361.39798
NATx,NATx1359,FC(F)(F)c1ncc(cc1)[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1NCc1ccc(OC)nc1,5,3,6,2.4493999,87.5,383.37
NATx,NATx1360,Fc1cc(ccc1F)CNC[C@@H]1n2c(nc3cc(F)ccc23)COC1,3,1,4,3.9430001,39.080002,347.34
NATx,NATx1361,S(=O)(=O)(NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)CN(CCc1ncccc1)C)C,5,1,8,0.81546998,65.540001,366.53
NATx,NATx1362,O=C(N1CC(N2[C@H](C1)CN(CC2)C(=O)NC1CCCCC1)(C)C)C,3,1,4,1.6556,55.889999,336.47998
NATx,NATx1363,O1[C@H](CN(C)C)[C@H](N2CCN(CC2)c2ccccc2)[C@H](O)[C@@H]1CO,5,2,5,-0.1406,59.41,335.448
NATx,NATx1364,Clc1ccc(S(=O)(=O)N[C@@H]2[C@H](C[C@@H](O)[C@H]2O)c2ccc(OC)cc2)cc1,5,3,5,1.9048001,95.860001,397.879
NATx,NATx1365,O1[C@@H]2O[C@H](C1)[C@@H](NCc1ccccc1)[C@H](O)[C@@H]2N1CCCCC1,5,2,4,1.3817,53.959999,318.41699
NATx,NATx1366,O=C(N(CC#C)C)[C@H]1N(CCC1)[C@@H](C(=O)NC)c1ccccc1,3,1,8,1.125208,52.650002,313.401
NATx,NATx1367,Fc1cc2nc3n(c2cc1)[C@H](COC3)CNCc1ccc(OC)nc1,4,1,5,3.0683999,61.200001,342.37399
NATx,NATx1368,[nH]1c2cc(ccc2nc1[C@H]1CCN(C1)Cc1ncccc1)C#N,5,2,4,3.085484,68.599998,303.36899
NATx,NATx1369,Oc1ccccc1CN1CCN2[C@@H](C1)CN(CC2(C)C)C(=O)C,4,1,3,1.7855,47.02,317.43298
NATx,NATx1370,o1nc(cc1-c1cc(O)ccc1)CC1(NCCC(C)C)COC1,4,2,7,2.99437,67.519997,316.401
NATx,NATx1371,Fc1ccc(NC(=O)N2CCN3[C@H](CN(CC3(C)C)C(=O)C)C2)cc1,3,1,4,1.9845001,55.889999,348.422
NATx,NATx1372,S(=O)(=O)(N[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccccc1)c1ccc(OC(F)(F)F)cc1,5,3,6,2.1414001,95.860001,417.40399
NATx,NATx1373,S(=O)(=O)(N1C[C@@H](OCc2ccccc2)COCC1)c1ccc(F)cc1,4,0,5,2.6984,55.84,365.42499
NATx,NATx1374,S(CC(=O)N1CC[C@H](NC(=O)NC2CCCCC2)[C@H]1C(=O)N(CC(=O)N)C)C,4,3,11,-0.1055,124.84,413.543
NATx,NATx1375,Clc1ccc(cc1)-c1noc(C(=O)NCCN2CCOCC2)c1[C@@H](O)C,5,2,7,2.2058001,87.830002,379.84399
NATx,NATx1376,O(C)c1ccccc1C(=O)N1CCN2[C@@H](C1)CN(CC2(C)C)C,4,0,3,1.5456001,36.02,317.43298
NATx,NATx1377,Fc1cnccc1CNC[C@@H]1n2c(nc3cc(ccc23)C)COC1,4,1,4,3.3682201,51.970001,326.375
NATx,NATx1378,FC(F)(F)c1nc(ncc1)N1C[C@H](CC1)c1oc(nn1)-c1ccccc1OC,5,0,5,3.8594,77.169998,391.353
NATx,NATx1379,S(=O)(=O)(N[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccccc1)c1ccc(cc1)C(F)(F)F,4,3,5,2.5731001,86.629997,401.405
NATx,NATx1380,s1cccc1-c1noc([C@@H](O)C)c1C(=O)N(Cc1ccccc1)C,3,1,6,4.0904999,66.57,342.41901
NATx,NATx1381,O(C)c1ccccc1[C@@H](N1CCC[C@H]1C(=O)NCC#C)C(=O)NC,4,2,9,0.79160798,70.669998,329.39999
NATx,NATx1382,Fc1ccc(cc1)CNC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N(CCN(C)C)C,6,3,9,0.16429999,68.199997,355.45398
NATx,NATx1383,S(=O)(=O)(N[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccc(cc1)C)c1ccccc1,4,3,4,1.5512201,86.629997,347.435
NATx,NATx1384,O=C(N)c1c2[nH]c(nc2ccc1)[C@H]1CCN(C1)Cc1ncccc1,5,3,4,2.3127,87.900002,321.384
NATx,NATx1385,Fc1ccc(cc1)-c1onc(c1)CC1(NCCC(C)C)COC1,3,1,7,3.42787,47.290001,318.392
NATx,NATx1386,O=C(NCCc1ccccc1)[C@H]1N(CCC1)C(C(=O)NC)(C)C,3,2,8,1.33427,61.439999,317.43298
NATx,NATx1387,Clc1ccc(cc1)[C@@H](N1CCC[C@H]1C(=O)N(CC#C)C)C(=O)NC,3,1,8,1.778608,52.650002,347.84598
NATx,NATx1388,Fc1ccc(cc1)-c1noc(C(=O)NCCN2CCOCC2)c1[C@@H](O)C,5,2,7,1.6914999,87.830002,363.38898
NATx,NATx1389,O=C(Nc1ncccc1)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CC#N,3,1,7,4.178484,65.779999,311.42899
NATx,NATx1390,O=C(N1CCN(CC1)C)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CC#N,3,0,6,2.9187839,47.34,317.47699
NATx,NATx1391,O[C@H]1C[C@H](C=C1)c1c(n(nc1C)-c1ccc(cc1)C(C)C)C,2,1,3,4.0169401,38.049999,296.414
NATx,NATx1392,Clc1cc(ccc1)CN1CC[C@H](N(c2nc(ccc2C1)C)C)CO,3,1,3,3.7792201,39.599998,345.87399
NATx,NATx1393,S(=O)(=O)(N[C@H](C)c1c(noc1C(O)=O)-c1ccc(F)cc1)c1ccc(OC)cc1,6,3,7,3.3225,118.73,420.41699
NATx,NATx1394,Clc1cc2[nH]c(nc2cc1)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CN,3,3,4,4.5720701,54.700001,331.89099
NATx,NATx1395,Oc1ccccc1CN1CC[C@H](N(c2nc(ccc2C1)C)C)CO,4,2,3,2.8314199,59.830002,327.42798
NATx,NATx1396,Clc1ccc(cc1)-c1noc(C(=O)NCc2cc(F)cc(F)c2)c1[C@@H](O)C,3,2,6,4.6184001,75.360001,392.789
NATx,NATx1397,S(=O)(=O)(N[C@H](C)c1c(noc1C(O)=O)-c1ccc(OC)cc1)c1ccccc1,6,3,7,3.1833999,118.73,402.427
NATx,NATx1398,Fc1cc2[nH]c(nc2cc1)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CN,3,3,4,4.0577698,54.700001,315.436
NATx,NATx1399,Clc1ccc(cc1)C(=O)N[C@H](C)c1c(noc1C(O)=O)-c1ccc(F)cc1,4,3,6,4.4187999,92.43,388.78198
NATx,NATx1400,Clc1ccccc1CN1CC[C@H](N(c2nc(ccc2C1)C)C)CO,3,1,3,3.7792201,39.599998,345.87399
NATx,NATx1401,Fc1cc(cc(F)c1)CNC(=O)c1onc(-c2ccc(F)cc2)c1[C@@H](O)C,3,2,6,4.1041002,75.360001,376.33398
NATx,NATx1402,O1C[C@H](OC)CN(CC1)Cc1ccc(cc1)-c1ccccc1,3,0,4,3.4672,21.700001,297.39798
NATx,NATx1403,Clc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)c1ccccc1)C,4,3,6,4.2796998,92.43,370.79199
NATx,NATx1404,[nH]1c2c(nc1C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CN)cccc2,3,3,4,3.9186699,54.700001,297.44598
NATx,NATx1405,O=C(N1C[C@H](CC)[C@@H](CC1)CC(=O)N(CCC#N)C)CCCCC,3,0,12,3.203584,64.410004,335.492
NATx,NATx1406,Fc1cc(cc(F)c1)CNC(=O)c1c(noc1[C@@H](O)C)-c1ccccc1,3,2,6,3.9649999,75.360001,358.34399
NATx,NATx1407,O1[C@H]2[C@@H](CC1=O)[C@]1(C(CC2)[C@@](CO)(C)[C@H](OC(=O)NCCC)CC1)C,3,2,6,2.6315999,84.860001,353.45898
NATx,NATx1408,S(=O)(=O)(N[C@H](C)c1onc(-c2ccc(F)cc2)c1C(O)=O)c1ccc(OC)cc1,6,3,7,3.3225,118.73,420.41699
NATx,NATx1409,S(=O)(=O)(N[C@H](C)c1onc(-c2ccc(F)cc2)c1C(O)=O)c1ccc(cc1)C,5,3,6,3.6223199,109.5,404.418
NATx,NATx1410,O(C)c1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)NCCOC)C)c1C)C,3,1,7,2.8155799,47.560001,319.44501
NATx,NATx1411,Clc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)NCc1cc(F)cc(F)c1,3,2,6,4.6184001,75.360001,392.789
NATx,NATx1412,S(=O)(=O)(N[C@H](C)c1onc(-c2ccccc2)c1C(O)=O)c1ccc(OC)cc1,6,3,7,3.1833999,118.73,402.427
NATx,NATx1413,s1ccnc1NC(=O)[C@@H](C)[C@H]1Cc2c(CC1)c(cc(OC)c2C)C,3,1,5,4.14818,51.220001,344.479
NATx,NATx1414,FC(F)(F)c1cc(ccc1)CN1C[C@@H](Oc2ccccc2)COCC1,3,0,5,4.5630999,21.700001,351.36798
NATx,NATx1415,Fc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)c1ccccc1)C,4,3,6,3.7653999,92.43,354.33701
NATx,NATx1416,Fc1cc(ccc1F)CN1CC[C@H](N(c2nc(ccc2C1)C)C)CO,3,1,3,3.4040201,39.599998,347.409
NATx,NATx1417,o1nc(-c2ccc(OC)cc2)c([C@@H](O)C)c1C(=O)NCc1ccncc1,5,2,7,3.0904,97.480003,353.37799
NATx,NATx1418,OC[C@]1(N2[C@H](CN(C1)Cc1ccccc1)CN(CC2)C(C)C)C,4,1,4,1.9141999,29.950001,317.47699
NATx,NATx1419,Fc1ccc(NC(=O)N2C[C@H](CC2)c2[nH]c3c(n2)cc(OC)cc3)cc1,4,3,5,3.7320001,70.25,354.38498
NATx,NATx1420,o1nc(-c2ccc(OC)cc2)c([C@@H](O)C)c1C(=O)NCc1cccnc1,5,2,7,3.0904,97.480003,353.37799
NATx,NATx1421,O=C(Nc1ccccc1)N1C[C@H](CC1)c1[nH]c2c(n1)cc(cc2)C,3,3,4,3.89272,61.02,320.396
NATx,NATx1422,Fc1ccccc1CN1CC[C@H](N(c2nc(ccc2C1)C)C)CO,3,1,3,3.26492,39.599998,329.41901
NATx,NATx1423,S(=O)(=O)(N[C@H](C)c1onc(-c2ccc(OC)cc2)c1C(O)=O)c1ccccc1,6,3,7,3.1833999,118.73,402.427
NATx,NATx1424,O1[C@H]2[C@@H](CC1=O)[C@]1(C(CC2)[C@@](CO)(C)[C@H](OC(=O)NC(C)C)CC1)C,3,2,5,2.6300001,84.860001,353.45898
NATx,NATx1425,Clc1ccccc1CNC1(COC1)Cc1noc(c1)-c1ncccc1,4,1,6,3.7576699,60.18,355.82498
NATx,NATx1426,O=C(N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccccc1[N+](=O)[O-])C)NCC,2,2,7,3.12854,104.77,369.42499
NATx,NATx1427,O1C[C@H](Oc2ccccc2)CN(CC1)Cc1c2OCOc2ccc1,5,0,4,2.9614999,40.16,327.38
NATx,NATx1428,FC(F)(F)c1cc2[nH]c(nc2cc1)[C@H]1CCN(C1)C(=O)Nc1ccccc1,3,3,5,4.9145999,61.02,374.366
NATx,NATx1429,O(C)c1nc2[nH]c(nc2cc1)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CN,4,4,5,3.3222699,76.82,328.45999
NATx,NATx1430,Fc1cc(cc(F)c1)CNC(=O)c1c(noc1[C@@H](O)C)-c1ccc(F)cc1,3,2,6,4.1041002,75.360001,376.33398
NATx,NATx1431,Fc1ccccc1CNC1(COC1)Cc1noc(c1)-c1ncccc1,4,1,6,3.2433701,60.18,339.37
NATx,NATx1432,o1nc(-c2ccc(OC)cc2)c([C@H](NC(=O)c2ncccc2)C)c1C(O)=O,6,3,7,3.0299001,114.55,367.36099
NATx,NATx1433,O1C[C@H](Oc2ccccc2)CN(CC1)Cc1cc(OC)ccc1,4,0,5,3.2414,30.93,313.397
NATx,NATx1434,FC(F)(F)c1ccc(O[C@@H]2CN(CCOC2)Cc2cc(OC)ccc2)nc1,4,0,6,3.9667001,43.82,382.38199
NATx,NATx1435,o1nc(-c2ccc(OC)cc2)c([C@H](NC(=O)c2cccnc2)C)c1C(O)=O,6,3,7,3.0299001,114.55,367.36099
NATx,NATx1436,O(C)c1cc2nc([nH]c2cc1)[C@H]1CCN(C1)C(=O)Nc1ccccc1,4,3,5,3.5929,70.25,336.39499
NATx,NATx1437,Clc1ccc(cc1)CN1CC[C@H](N(c2nc(ccc2C1)C)C)CO,3,1,3,3.7792201,39.599998,345.87399
NATx,NATx1438,O(C)c1cc(O)c(cc1)CN1CC[C@H](N(c2c(nccc2)C1)C)CO,5,2,4,2.5316,69.059998,343.427
NATx,NATx1439,O1C[C@H](Oc2ccccc2)CN(CC1)Cc1cc(ccc1)C#N,4,0,5,3.1044841,45.490002,308.38098
NATx,NATx1440,O1CC(N2CCN3[C@@H](C2)CN(C[C@]3(CO)C)Cc2ccccc2)C1,5,1,4,0.90460002,39.18,331.45999
NATx,NATx1441,FC(F)(F)c1cc(ccc1)CN[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccccc1,3,3,5,3.6508,52.490002,351.36798
NATx,NATx1442,OC[C@H]1N(c2nc(ccc2CN(CC1)Cc1ccccc1)C)C,3,1,3,3.1258199,39.599998,311.42899
NATx,NATx1443,o1nc(-c2cccnc2)c(C(O)=O)c1[C@H](NC(=O)c1cc2OCOc2cc1)C,7,3,6,2.75,123.78,381.34399
NATx,NATx1444,o1nc(-c2ccc(OC)cc2)c(C(=O)NCc2ncccc2)c1[C@@H](O)C,5,2,7,3.0904,97.480003,353.37799
NATx,NATx1445,o1nc(cc1-c1ncccc1)CC1(NCc2ccccc2O)COC1,5,2,6,2.80987,80.410004,337.379
NATx,NATx1446,S(=O)(=O)(NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(O)=O)c1cc(F)ccc1,4,3,7,3.4333,83.470001,383.48398
NATx,NATx1447,o1nc(-c2ccc(OC)cc2)c(C(=O)NCc2ccncc2)c1[C@@H](O)C,5,2,7,3.0904,97.480003,353.37799
NATx,NATx1448,o1nc(-c2ccc(OC)cc2)c(C(=O)NCc2cccnc2)c1[C@@H](O)C,5,2,7,3.0904,97.480003,353.37799
NATx,NATx1449,Clc1cc(ccc1)CN[C@H](C)c1onc(-c2ccccc2)c1C(O)=O,4,3,6,4.9059,75.360001,356.80899
NATx,NATx1450,Clc1ccc(S(=O)(=O)NCC2(C[C@H](O)[C@H](O)C2)COc2ncc(cc2)C(F)(F)F)cc1,5,3,8,2.9245999,108.75,480.89099
NATx,NATx1451,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN(CCN(C)C)C)C(=O)C(C)(C)C,5,2,10,1.8554,64.089996,355.52298
NATx,NATx1452,Fc1ccc(cc1)CN1CC[C@H](N(c2nc(ccc2C1)C)C)CO,3,1,3,3.26492,39.599998,329.41901
NATx,NATx1453,Clc1ccc(S(=O)(=O)NCC2(C[C@H](O)[C@H](O)C2)COc2ccccc2)cc1,5,3,7,2.1993001,95.860001,411.90601
NATx,NATx1454,Clc1cc(ccc1)CN[C@H](C)c1onc(-c2ccc(F)cc2)c1C(O)=O,4,3,6,5.0450001,75.360001,374.79898
NATx,NATx1455,Clc1ccc(cc1)-c1noc([C@H](NCc2ccc(F)cc2)C)c1C(O)=O,4,3,6,5.0450001,75.360001,374.79898
NATx,NATx1456,o1c(nnc1C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CO)-c1ccncc1,4,1,5,3.5209701,72.040001,327.42798
NATx,NATx1457,Fc1ccc(cc1)-c1onc(c1)CC1(NCc2ccncc2)COC1,4,1,6,3.2433701,60.18,339.37
NATx,NATx1458,Fc1ccc(cc1)-c1onc(c1)CC1(NCc2cccnc2)COC1,4,1,6,3.2433701,60.18,339.37
NATx,NATx1459,O(C)c1ccccc1CN1CC[C@H](N(c2ncccc2C1)C)CO,4,1,4,2.826,48.830002,327.42798
NATx,NATx1460,Clc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)c1cc(oc1C)C)C,4,3,6,4.4895401,105.57,388.80698
NATx,NATx1461,S(=O)(=O)(NCC1(C[C@H](O)[C@H](O)C1)COc1ccccc1)c1ccc(F)cc1,5,3,7,1.6849999,95.860001,395.45099
NATx,NATx1462,o1c(nnc1C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CO)-c1cccnc1,4,1,5,3.5209701,72.040001,327.42798
NATx,NATx1463,O1C[C@H](Oc2nc(ccc2)C)CN(CC1)Cc1cc(OC)ccc1,4,0,5,2.9448199,43.82,328.41199
NATx,NATx1464,s1c2c(nc1[C@H]1CCN(C1)Cc1cc(ccc1)C#N)cccc2,3,0,4,4.4238839,39.919998,319.43201
NATx,NATx1465,OC[C@H]1N(c2c(nccc2)CN(CC1)Cc1cc(ccc1)C#N)C,4,1,4,2.6890841,63.389999,322.41199
NATx,NATx1466,o1nc(-c2cccnc2)c(C(=O)N[C@H](C)c2ccccc2)c1[C@@H](O)C,4,2,6,3.4719,88.25,337.379
NATx,NATx1467,Clc1ccc(S(=O)(=O)NCC2(C[C@H](O)[C@H](O)C2)COc2nc(ccc2)C)cc1,5,3,7,1.90272,108.75,426.92099
NATx,NATx1468,Fc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)c1cc(oc1C)C)C,4,3,6,3.97524,105.57,372.35199
NATx,NATx1469,O(C)c1ccccc1CN1CC[C@H](N(c2c(nccc2)C1)C)CO,4,1,4,2.826,48.830002,327.42798
NATx,NATx1470,o1nc(-c2ccccc2)c(C(=O)N(Cc2cccnc2)C)c1[C@@H](O)C,4,1,6,3.424,79.459999,337.379
NATx,NATx1471,O[C@H]1[C@H](NCc2ccccc2)[C@H](C[C@H]1O)c1ccccc1C,3,3,4,2.6289201,52.490002,297.39798
NATx,NATx1472,O(C)c1cc(ccc1)CN1CC[C@H](N(c2ncccc2C1)C)CO,4,1,4,2.826,48.830002,327.42798
NATx,NATx1473,S(=O)(=O)(NCC1(C[C@H](O)[C@H](O)C1)COc1ncc(cc1)C(F)(F)F)c1ccc(F)cc1,5,3,8,2.4103,108.75,464.436
NATx,NATx1474,O[C@H]1[C@H](NCc2cc(ccc2)C#N)[C@H](C[C@H]1O)c1ccccc1,4,3,5,2.192184,76.279999,308.38098
NATx,NATx1475,O=C(N1C[C@H](CC1)c1nc2c(n1C)cccc2)C1CCCCC1,2,0,3,3.8287001,38.130001,311.42899
NATx,NATx1476,S(=O)(=O)(NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(O)=O)c1ccccc1,4,3,7,3.2941999,83.470001,365.49399
NATx,NATx1477,FC(F)(F)Oc1ccc(cc1)CN1CC[C@H](N(c2c(nccc2)C1)C)CO,4,1,5,3.7160001,48.830002,381.39798
NATx,NATx1478,Fc1ccc(cc1)-c1noc([C@H](NCc2ccccc2)C)c1C(O)=O,4,3,6,4.3916001,75.360001,340.354
NATx,NATx1479,O1C[C@H](Oc2ccccc2)CN(CC1)Cc1ccc(OC)cc1,4,0,5,3.2414,30.93,313.397
NATx,NATx1480,o1nc(cc1C(C)(C)C)CC1(NCc2ccccc2OC)COC1,4,1,7,3.3483701,56.52,330.42798
NATx,NATx1481,O(CC1(C[C@H](O)[C@H](O)C1)CNCC1CCCC1)c1nc(ccc1)C,4,3,7,2.0506201,74.610001,334.45999
NATx,NATx1482,FC(F)(F)c1ccc(O[C@@H]2CN(CCOC2)Cc2ccc(OC)cc2)nc1,4,0,6,3.9667001,43.82,382.38199
NATx,NATx1483,O[C@H]1[C@H](NCc2ccccc2)[C@H](C[C@H]1O)c1cc(ccc1)C,3,3,4,2.6289201,52.490002,297.39798
NATx,NATx1484,Clc1ccc(cc1)-c1noc(C(=O)N(Cc2cccnc2)C)c1[C@@H](O)C,4,1,6,4.0774002,79.459999,371.82401
NATx,NATx1485,O(C)c1cc(ccc1)CN1CC[C@H](N(c2c(nccc2)C1)C)CO,4,1,4,2.826,48.830002,327.42798
NATx,NATx1486,o1nc(-c2cccnc2)c(C(=O)N(Cc2ccccc2)C)c1[C@@H](O)C,4,1,6,3.424,79.459999,337.379
NATx,NATx1487,O1CC(=O)N[C@H](C1)[C@H](O)c1ccc(NC(=O)Cc2ccccc2)cc1,4,3,6,1.51167,87.660004,340.379
NATx,NATx1488,Fc1ccc(cc1)CN[C@H](C)c1onc(-c2ccccc2)c1C(O)=O,4,3,6,4.3916001,75.360001,340.354
NATx,NATx1489,O=C(NCC#C)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)NCC,2,3,11,2.299608,70.230003,333.47598
NATx,NATx1490,O1CC(=O)N[C@H](CO)[C@H]1c1ccc(NC(=O)c2cc(ccc2)C#N)cc1,5,3,6,1.454484,111.45,351.362
NATx,NATx1491,S(=O)(=O)(NCC1(C[C@H](O)[C@H](O)C1)COc1nc(ccc1)C)c1ccc(F)cc1,5,3,7,1.38842,108.75,410.466
NATx,NATx1492,[N@]12C[C@@H]([C@H](C[C@@H]1CNCc1ccc(N(C)C)cc1)CC2)CC,2,1,6,3.2290001,18.51,301.478
NATx,NATx1493,Clc1ccc(cc1)C(=O)N[C@H](C)c1onc(-c2ccc(F)cc2)c1C(O)=O,4,3,6,4.4187999,92.43,388.78198
NATx,NATx1494,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN(CC)CC)C(=O)CC(C)(C)C,4,2,10,3.0939,60.849998,340.508
NATx,NATx1495,FC(F)(F)c1ccc(cc1)CN1CC[C@H](N(c2c(nccc2)C1)C)CO,3,1,4,4.1476998,39.599998,365.39899
NATx,NATx1496,S(=O)(=O)(NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)Nc1ncccc1)C,4,2,8,2.8139999,88.160004,379.52499
NATx,NATx1497,Fc1cc(ccc1F)CN1C[C@H](CC1)c1nc2c(n1C)cccc2,2,0,3,4.4665999,21.059999,327.37799
NATx,NATx1498,[N@]12C[C@@H]([C@H](C[C@@H]1CNCc1ccc(N(C)C)cc1)CC2)C#C,2,1,6,2.452208,18.51,297.44598
NATx,NATx1499,Fc1ccc(cc1)CNC1(COC1)Cc1noc(c1)-c1ncccc1,4,1,6,3.2433701,60.18,339.37
NATx,NATx1500,Clc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)N(Cc1cccnc1)C,4,1,6,4.0774002,79.459999,371.82401
NATx,NATx1501,o1nc(-c2cccnc2)c(C(O)=O)c1[C@H](NCc1ccc(OC)cc1)C,6,3,7,3.6561,97.480003,353.37799
NATx,NATx1502,FC(F)(F)c1cc(ccc1)CN[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccc(nc1)C(F)(F)F,4,3,6,4.3761001,65.379997,420.353
NATx,NATx1503,OC(=O)[C@H]1N[C@H](c2c3c(C1)cn(c3ccc2)CC=C)CC(C)C,3,3,5,3.8752699,54.259998,312.41299
NATx,NATx1504,FC(F)(F)c1ncc(cc1)[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1NCc1cc(ccc1)C#N,5,3,6,2.917484,89.169998,377.366
NATx,NATx1505,O1CC(=O)N[C@H](C1)[C@H](O)c1ccc(NC(=O)c2cc(ccc2)C#N)cc1,5,3,6,1.454484,111.45,351.362
NATx,NATx1506,o1nc(-c2ccc(OC)cc2)c([C@H](NC(=O)c2nn(C)c(c2)C)C)c1C(O)=O,6,3,7,3.03602,119.48,384.392
NATx,NATx1507,FC(F)(F)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNCC2CCCC2)nc1,4,3,8,3.0725,74.610001,388.42999
NATx,NATx1508,Fc1ccc(-n2nc(C)c([C@H]3C[C@H](NC(=O)NCC)C=C3)c2C)cc1,2,2,6,3.3594401,58.950001,342.418
NATx,NATx1509,O1C[C@H](Oc2nc(ccc2)C)CN(CC1)Cc1ccc(OC)cc1,4,0,5,2.9448199,43.82,328.41199
NATx,NATx1510,Fc1ccc(cc1)-c1noc([C@H](NC(=O)c2ccccc2)C)c1C(O)=O,4,3,6,3.7653999,92.43,354.33701
NATx,NATx1511,s1c2c(nc1[C@H]1CCN(C1)Cc1ccccc1C)cccc2,2,0,3,4.86062,16.129999,308.44901
NATx,NATx1512,Fc1ccc(cc1)C(=O)N[C@H](C)c1onc(-c2ccccc2)c1C(O)=O,4,3,6,3.7653999,92.43,354.33701
NATx,NATx1513,FC(F)(F)c1ccc(-n2nc(C)c([C@H]3C[C@H](NC(=O)C)C=C3)c2C)cc1,2,1,5,4.36764,46.919998,363.383
NATx,NATx1514,O1CC(=O)N[C@H](C1)[C@H](O)c1ccc(NC(=O)COc2ccccc2)cc1,5,3,7,1.348,96.889999,356.37799
NATx,NATx1515,Fc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)N(Cc1cccnc1)C,4,1,6,3.5631001,79.459999,355.36899
NATx,NATx1516,OC[C@H]1N(c2c(nccc2)CN(CC1)Cc1ccc(cc1)C#N)C,4,1,4,2.6890841,63.389999,322.41199
NATx,NATx1517,O1CC(=O)N[C@H](CO)[C@H]1c1ccc(NC(=O)NCc2ccccc2)cc1,4,4,7,1.9186,99.690002,355.39398
NATx,NATx1518,Clc1cc(ccc1)CNCC1(C[C@H](O)[C@H](O)C1)COc1cccnc1,5,3,7,2.6719999,74.610001,362.85699
NATx,NATx1519,o1nc(-c2cccnc2)c(C(O)=O)c1[C@H](NC(=O)c1ccc(OC)cc1)C,6,3,7,3.0299001,114.55,367.36099
NATx,NATx1520,O[C@H]1[C@H](NCc2ccccc2)[C@H](C[C@H]1O)c1ccc(cc1)C,3,3,4,2.6289201,52.490002,297.39798
NATx,NATx1521,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)CC(C)C)C1)(C)C)c1ccccc1,4,0,4,2.1117001,43.860001,365.54199
NATx,NATx1522,O(C)c1cc(ccc1)CNCC1(C[C@H](O)[C@H](O)C1)COc1nccnc1,6,3,8,1.4222,96.730003,359.42599
NATx,NATx1523,O(C)c1ccc(cc1)CN1CC[C@H](N(c2ncccc2C1)C)CO,4,1,4,2.826,48.830002,327.42798
NATx,NATx1524,n1c2c(n(C)c1[C@H]1CCN(C1)Cc1ccccc1)cccc2,2,0,3,4.1883998,21.059999,291.39798
NATx,NATx1525,o1nc(-c2ccc(OC)cc2)c(C(O)=O)c1[C@H](NC(=O)c1ncccc1)C,6,3,7,3.0299001,114.55,367.36099
NATx,NATx1526,o1nc(-c2ccc(OC)cc2)c(C(O)=O)c1[C@H](NC(=O)c1cccnc1)C,6,3,7,3.0299001,114.55,367.36099
NATx,NATx1527,O1CC(=O)N[C@H](CO)[C@H]1c1ccc(NC(=O)Cc2ccccc2)cc1,4,3,6,1.51167,87.660004,340.379
NATx,NATx1528,O1CC(=O)N[C@H](CO)[C@H]1c1ccc(NC(=O)COc2ccccc2)cc1,5,3,7,1.348,96.889999,356.37799
NATx,NATx1529,O(C)c1ccc(cc1)CN1CC[C@H](N(c2c(nccc2)C1)C)CO,4,1,4,2.826,48.830002,327.42798
NATx,NATx1530,O=C(N1CCN2[C@H](CN(CC2(C)C)C(=O)C)C1)Cc1ccccc1,3,0,4,1.38257,43.860001,329.444
NATx,NATx1531,O1[C@H](CNC2CCOCC2)[C@H](N(CCc2ncccc2)C)[C@H](O)[C@@H]1CO,7,3,8,-0.18633001,87.080002,365.474
NATx,NATx1532,o1nc(-c2ccc(OC)cc2)c([C@@H](O)C)c1C(=O)N(CC=C)CC=C,4,1,9,3.3132,75.800003,342.39499
NATx,NATx1533,FC(F)(F)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNCc2cccnc2)nc1,5,3,8,2.7439001,87.5,397.397
NATx,NATx1534,[nH]1c2cc(ccc2nc1[C@H]1CCN(C1)CC1CCCCC1)C#N,4,2,4,3.804184,55.709999,308.42899
NATx,NATx1535,o1nc(-c2cccnc2)c(C(=O)N(CCc2ncccc2)C)c1[C@@H](O)C,5,1,7,2.5950699,92.349998,352.39398
NATx,NATx1536,o1nc(cc1COC)CC1(NCc2cc3c(nc2)cccc3)COC1,5,1,7,3.0032699,69.410004,339.39499
NATx,NATx1537,FC(F)(F)c1ccc(cc1)C(=O)Nc1ccc(cc1)[C@@H](O)[C@@H]1NC(=O)COC1,4,3,6,2.9131,87.660004,394.349
NATx,NATx1538,s1c2c(nc1[C@H]1CCN(C1)Cc1cc3OCOc3cc1)cccc2,4,0,3,4.2809,34.59,338.431
NATx,NATx1539,O=C(N1CC(N2[C@H](C1)CN(CC2)C(C)C)(C)C)c1ccccc1,3,0,3,2.3155999,26.790001,315.461
NATx,NATx1540,o1nc(cc1CCO)CC1(NCc2cc3c(nc2)cccc3)COC1,5,2,7,2.1252401,80.410004,339.39499
NATx,NATx1541,O1CC(=O)N[C@H](C1)[C@H](O)c1ccc(NC(=O)c2ccc(cc2)C#N)cc1,5,3,6,1.454484,111.45,351.362
NATx,NATx1542,O(CC1(C[C@H](O)[C@H](O)C1)CNCc1cccnc1)c1nc(ccc1)C,5,3,7,1.72202,87.5,343.427
NATx,NATx1543,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN1CCNCC1)C(=O)CC(C)(C)C,5,3,8,1.6573,72.879997,353.50699
NATx,NATx1544,s1cccc1S(=O)(=O)NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(OCC)=O,3,1,9,3.8341999,72.470001,399.57599
NATx,NATx1545,FC(F)(F)c1ccc(cc1)C(=O)Nc1ccc(cc1)[C@H]1OCC(=O)N[C@@H]1CO,4,3,6,2.9131,87.660004,394.349
NATx,NATx1546,FC(F)(F)Oc1ccc(cc1)CNC1(COC1)Cc1noc(c1)C(C)(C)C,4,1,8,4.2383699,56.52,384.39798
NATx,NATx1547,O1CC(=O)N[C@H](CO)[C@H]1c1ccc(NC(=O)c2ccc(cc2)C#N)cc1,5,3,6,1.454484,111.45,351.362
NATx,NATx1548,FC(F)(F)c1ccc(O[C@@H]2CN(CCOC2)CC2CCCCC2)cc1,3,0,5,4.6767998,21.700001,357.41599
NATx,NATx1549,O=C(N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ncccc1)C)NC(C)C,3,2,6,3.00384,71.839996,339.44299
NATx,NATx1550,o1nc(-c2cccnc2)c(C(O)=O)c1[C@H](NC(=O)Nc1cc(OC)ccc1)C,6,4,8,3.4216001,126.58,382.37598
NATx,NATx1551,Clc1ccccc1CN1C[C@H](CC1)c1[nH]c2cc(ccc2n1)C#N,4,2,4,4.343884,55.709999,336.82599
NATx,NATx1552,S(=O)(=O)(C)c1cc2nc3n(c2cc1)[C@H](COC3)CNCc1nc(ccc1)C,6,1,5,2.6326201,86.110001,386.47598
NATx,NATx1553,o1nc(cc1-c1ccc(OC)cc1)C[C@@H]1C[C@H](N(C)C)C1(C)C,3,0,5,3.8689699,38.5,314.42899
NATx,NATx1554,O1CC(=O)N[C@H](CO)[C@H]1c1ccc(NC(=O)c2ccccc2C)cc1,4,3,5,1.89122,87.660004,340.379
NATx,NATx1555,o1nc(-c2ccc(OC)cc2)c([C@H](NC(=O)Nc2cccnc2)C)c1C(O)=O,6,4,8,3.4216001,126.58,382.37598
NATx,NATx1556,O1[C@@H]2O[C@H](C1)[C@@H](NCc1cc3c(nc1)cccc3)[C@H](O)[C@@H]2NCCOC,7,3,7,0.68000001,84.870003,359.42599
NATx,NATx1557,O(CC1(C[C@H](O)[C@H](O)C1)CNC(=O)Nc1cccnc1)c1nc(ccc1)C,5,4,8,1.48752,116.6,372.42499
NATx,NATx1558,O=C1N(C[C@H](NCC2CC2)CCC[C@H](C1)C(=O)N1CCN(CC1)C)C,4,1,5,0.77719998,55.889999,350.50699
NATx,NATx1559,OC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)CC(C)(C)C,3,3,8,3.8680999,66.400002,323.47699
NATx,NATx1560,S(=O)(=O)(C)c1cc2nc3n(c2cc1)[C@H](COC3)CNCc1ncccc1C,6,1,5,2.6326201,86.110001,386.47598
NATx,NATx1561,O1CC(=O)N[C@H](CO)[C@H]1c1ccc(NC(=O)c2ccc(OC)cc2)cc1,5,3,6,1.5914,96.889999,356.37799
NATx,NATx1562,Clc1ccc(cc1)CN1C[C@H](CC1)c1nc2c(n1C)cccc2,2,0,3,4.8418002,21.059999,325.84299
NATx,NATx1563,o1nc(cc1C(C)(C)C)CC1(NCc2ccc(cc2)C#N)COC1,4,1,7,3.2114539,71.080002,325.41199
NATx,NATx1564,o1nc(-c2ccc(OC)cc2)c(C(=O)N(CC=C)CC=C)c1[C@@H](O)C,4,1,9,3.3132,75.800003,342.39499
NATx,NATx1565,O(CC1(C[C@H](O)[C@H](O)C1)CNC(=O)Nc1cccnc1)c1ccccc1,5,4,8,1.7841001,103.71,357.41
NATx,NATx1566,O=C1N2[C@@H](CN1C1CCCCC1)CN(CC2)C1CCN(CC1)C(=O)C,3,0,3,1.7517999,47.099998,348.491
NATx,NATx1567,Fc1cc2nc([nH]c2cc1)[C@H]1CCN(C1)Cc1cc(ccc1)C#N,4,2,4,3.8295839,55.709999,320.371
NATx,NATx1568,O1CC(=O)N[C@H](C1)[C@H](O)c1ccc(NC(=O)c2ccc(cc2)C)cc1,4,3,5,1.89122,87.660004,340.379
NATx,NATx1569,O1C[C@@H](n2c(nc3cc(OC)ccc23)C1)CNCc1ncccc1C,5,1,5,3.23772,61.200001,338.41098
NATx,NATx1570,Fc1ccccc1CN1C[C@H](CC1)c1[nH]c2cc(ccc2n1)C(F)(F)F,3,2,4,5.2881999,31.92,363.358
NATx,NATx1571,[nH]1c2c(nc1[C@H]1CCN(C1)CC1CCCCC1)cc(cc2)C,3,2,3,4.2409201,31.92,297.44598
NATx,NATx1572,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN1CCN(CC1)C(=O)C)C(=O)C1CC1,5,2,8,0.88999999,81.160004,365.474
NATx,NATx1573,OC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)N1CCN(CC1)CCO,4,2,7,1.3599,64.010002,338.492
NATx,NATx1574,O(C(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)NC(C)C)CC,2,2,10,3.5018001,67.43,338.492
NATx,NATx1575,Clc1ccc(NC(=O)N[C@H](C)c2onc(-c3ccc(F)cc3)c2C(O)=O)cc1,4,4,7,4.8105001,104.46,403.797
NATx,NATx1576,Clc1cc(ccc1)CN1C[C@H](CC1)c1[nH]c2c(n1)cccc2C(=O)N,4,3,4,3.5711,75.010002,354.841
NATx,NATx1577,O=C1N(C[C@H](NC2CCN(CC2)C)CCC[C@H](C1)C(=O)NC1CC1)C,4,2,5,0.96600002,64.68,350.50699
NATx,NATx1578,Clc1ccc(cc1)C(=O)N1CC(N2[C@H](C1)CN(CC2)C(C)C)(C)C,3,0,3,2.9690001,26.790001,349.90601
NATx,NATx1579,S(=O)(=O)(N1C[C@@H](Oc2ccc(cc2)C(F)(F)F)COCC1)c1ccc(OC)cc1,5,0,6,3.494,65.07,431.431
NATx,NATx1580,Clc1ccc(NC(=O)N[C@H](C)c2onc(-c3ccccc3)c2C(O)=O)cc1,4,4,7,4.6714001,104.46,385.80698
NATx,NATx1581,S(=O)(=O)(N[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccccc1C)c1cc(ccc1)C#N,5,3,5,1.422904,110.42,372.44501
NATx,NATx1582,O1C[C@@H](n2c(nc3cc(OC)ccc23)C1)CNCc1ccc(OC)nc1,5,1,6,2.9379001,70.43,354.41
NATx,NATx1583,Fc1cc(ccc1F)CN1C[C@H](CC1)c1[nH]c2c(n1)cc(cc2)C,3,2,3,4.4054198,31.92,327.37799
NATx,NATx1584,O1CCN(CC1)CC[C@H]1CN(CC[C@H]1CC(O)=O)C(=O)C1CCCC1,5,2,7,1.8383,70.080002,352.47501
NATx,NATx1585,Fc1ccc(cc1)CNCC1(C[C@H](O)[C@H](O)C1)COc1cccnc1,5,3,7,2.1577001,74.610001,346.40198
NATx,NATx1586,o1nc(cc1C(C)(C)C)CC1(NCc2ccc(OC)cc2)COC1,4,1,7,3.3483701,56.52,330.42798
NATx,NATx1587,OC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)N1CCC(CC1)C,2,1,5,3.4819,40.540001,307.478
NATx,NATx1588,Clc1ccc(cc1)CN1C[C@H](CC1)c1[nH]c2cc(ccc2n1)C(F)(F)F,3,2,4,5.8024998,31.92,379.81299
NATx,NATx1589,Fc1ccccc1C(=O)N1CC(N2[C@H](C1)CN(CC2)C(C)C)(C)C,3,0,3,2.4547,26.790001,333.45099
NATx,NATx1590,O1CCN(CC1)CC[C@H]1CN(CC[C@H]1CC(O)=O)C(=O)CC(C)(C)C,5,2,8,2.0843,70.080002,354.491
NATx,NATx1591,FC(F)(F)c1cc2[nH]c(nc2cc1)[C@H]1CCN(C1)Cc1ccccc1,3,2,4,5.1490998,31.92,345.36798
NATx,NATx1592,Clc1ccc(cc1)-c1noc([C@H](NC(=O)Nc2ccccc2)C)c1C(O)=O,4,4,7,4.6714001,104.46,385.80698
NATx,NATx1593,O(C)c1cc(ccc1)CN[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccccc1,4,3,5,2.3290999,61.720001,313.397
NATx,NATx1594,Fc1cc(ccc1F)CN1C[C@H](CC1)c1[nH]c2cc(ccc2n1)C#N,4,2,4,3.968684,55.709999,338.36099
NATx,NATx1595,S(=O)(=O)(N1C[C@@H](Oc2ccc(OC)cc2)COCC1)c1ccc(OC)cc1,6,0,6,2.1723001,74.300003,393.45999
NATx,NATx1596,FC(F)(F)c1cc2nc3n(c2cc1)[C@H](COC3)CNCc1cccnc1OC,4,1,6,4.2596002,61.200001,392.38098
NATx,NATx1597,O=C(NC)C1(N2CCC[C@H]2C(=O)N2CCC(CC2)C)CCCCC1,3,1,5,2.1582,52.650002,335.492
NATx,NATx1598,FC(F)(F)c1cc2[nH]c(nc2cc1)[C@H]1CCN(C1)CC1CCCCC1,3,2,4,5.2628002,31.92,351.41599
NATx,NATx1599,Fc1ccc(cc1)-c1noc([C@H](NC(=O)Nc2ccccc2)C)c1C(O)=O,4,4,7,4.1571002,104.46,369.35199
NATx,NATx1600,S(=O)(=O)(C)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNC2CCOCC2)cc1,7,3,7,0.73949999,105.09,399.508
NATx,NATx1601,Clc1ccc(cc1)CN1C[C@H](CC1)c1[nH]c2c(n1)cc(cc2)C,3,2,3,4.7806201,31.92,325.84299
NATx,NATx1602,O=C(N1CCN2[C@@H](C1)CN(CC2(C)C)C(=O)C)c1ccc(cc1)C,3,0,3,1.76212,43.860001,329.444
NATx,NATx1603,o1nc(-c2ccc(OC)cc2)c(C(O)=O)c1[C@H](NC(=O)Nc1cccnc1)C,6,4,8,3.4216001,126.58,382.37598
NATx,NATx1604,S(=O)(=O)(N[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccc(cc1)C(F)(F)F)c1cc(ccc1)C#N,5,3,6,2.4447839,110.42,426.41498
NATx,NATx1605,o1nc(cc1C(O)(C)C)CC1(NCc2ccc(N(C)C)cc2)COC1,4,2,7,2.6471701,70.760002,345.44299
NATx,NATx1606,Fc1cc2nc([nH]c2cc1)[C@H]1CCN(C1)Cc1ccccc1C,3,2,3,4.2663202,31.92,309.388
NATx,NATx1607,O1[C@@H]2[C@H]3[C@H](C)[C@@H](NC(=O)C4CC4)CC[C@@]3(CC[C@H]2[C@H](C)C1=O)C,2,1,3,2.9051001,55.400002,319.44501
NATx,NATx1608,O1C[C@@H](n2c(nc3c2cc(OC)cc3)C1)CNCc1ccccc1,4,1,5,3.5343001,48.310001,323.396
NATx,NATx1609,Clc1ccc(cc1)CN[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccc(OC)cc1,4,3,5,2.9825001,61.720001,347.84198
NATx,NATx1610,o1nc(cc1C(O)(C)C)CC1(NCc2ccc(NC(=O)C)cc2)COC1,5,3,8,2.5395701,96.620003,359.42599
NATx,NATx1611,[nH]1c2cc(ccc2nc1[C@H]1CCN(C1)Cc1ccccc1)C#N,4,2,4,3.690484,55.709999,302.38098
NATx,NATx1612,Fc1ccccc1CN1C[C@H](CC1)c1[nH]c2c(n1)cccc2C(=O)N,4,3,4,3.0567999,75.010002,338.38599
NATx,NATx1613,FC(F)(F)c1cc2nc3n(c2cc1)[C@H](COC3)CNCc1nc(ccc1)C,4,1,5,4.5594201,51.970001,376.38199
NATx,NATx1614,FC(F)(F)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNC(=O)Nc2cccnc2)nc1,5,4,9,2.5093999,116.6,426.39499
NATx,NATx1615,FC(F)(F)c1cc2nc3n(c2cc1)[C@H](COC3)CNCc1ccc(OC)nc1,4,1,6,4.2596002,61.200001,392.38098
NATx,NATx1616,FC(F)(F)c1ncc(cc1)[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1NCc1cc(OC)ccc1,5,3,6,3.0544,74.610001,382.38199
NATx,NATx1617,S(=O)(=O)(C)c1cc2nc3n(c2cc1)[C@H](COC3)CNCc1ccccc1,5,1,5,2.9291999,73.220001,371.461
NATx,NATx1618,o1nc(-c2cccnc2)c(C(O)=O)c1[C@H](NC(=O)c1[nH]c2c(n1)cccc2)C,7,5,6,2.8975999,134,377.35999
NATx,NATx1619,Clc1cc(ccc1)CNC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCC[C@@H]1COC,6,3,8,1.296,74.190002,384.90399
NATx,NATx1620,O1C[C@@H](n2c(nc3cc(OC)ccc23)C1)CNCc1ccccc1,4,1,5,3.5343001,48.310001,323.396
NATx,NATx1621,O(C(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)C1CC1)CC,2,1,9,3.3204,55.400002,321.461
NATx,NATx1622,s1c2c(nc1[C@H]1CCN(C1)Cc1ccc(cc1)C(F)(F)F)cccc2,2,0,4,5.8825002,16.129999,362.41901
NATx,NATx1623,FC(F)(F)c1cc2nc3n(c2cc1)[C@H](COC3)CNCc1ccccc1,3,1,5,4.8559999,39.080002,361.367
NATx,NATx1624,O1[C@H](CN(C)C)[C@H](N2CCN(CC2)c2ccccc2OC)[C@H](O)[C@@H]1CO,6,2,6,-0.132,68.639999,365.474
NATx,NATx1625,O(C)c1ccc(cc1)[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1NCc1ccccc1,4,3,5,2.3290999,61.720001,313.397
NATx,NATx1626,o1nc(cc1-c1ccc(OC)cc1)CC1(NCC(C)(C)C)COC1,4,1,7,3.29737,56.52,330.42798
NATx,NATx1627,FC(F)(F)c1cc(N2CCN(CC2)[C@@H]2[C@H](O)[C@@H](O[C@@H]2CN(C)C)CO)ccc1,5,2,6,1.1897,59.41,403.44498
NATx,NATx1628,FC(F)(F)c1ccc(cc1)[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1NCc1ccc(OC)nc1,4,3,6,3.0544,74.610001,382.38199
NATx,NATx1629,S(=O)(=O)(N[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccc(OC)cc1)c1cc(ccc1)C#N,6,3,6,1.1230839,119.65,388.444
NATx,NATx1630,o1nc(-c2cc(OC)c(OC)cc2)c(C(=O)N2CCCCC2)c1[C@@H](O)C,5,1,6,3.1336999,85.029999,360.41
NATx,NATx1631,Fc1cnccc1CNC[C@@H]1n2c(nc3cc(NC(=O)C)ccc23)COC1,5,2,6,3.0181999,81.07,369.39999
NATx,NATx1632,Fc1cc(ccc1F)CN1C[C@H](CC1)c1[nH]c2cc(ccc2n1)C(F)(F)F,3,2,4,5.4273,31.92,381.34799
NATx,NATx1633,O=C(N1CCCC1)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)C,2,1,7,2.9895999,49.41,320.47699
NATx,NATx1634,S(=O)(=O)(N[C@H]1CC[C@]2([C@@H]([C@@H]1C)[C@@H](O)[C@H](CC2)[C@@H](C(=O)NC(C)C)C)C)C,4,3,6,1.8882,95.5,388.573
NATx,NATx1635,Fc1cc(ccc1F)CN1C[C@H](CC1)c1[nH]c2c(n1)cccc2C(=O)N,4,3,4,3.1959,75.010002,356.37598
NATx,NATx1636,S(=O)(=O)(N[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C#N,5,3,6,2.4447839,110.42,426.41498
NATx,NATx1637,S(=O)(=O)(NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)N1CCN(CC1)C)C,4,1,7,1.5543,69.720001,385.573
NATx,NATx1638,O(C)c1ccc(cc1)[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1NCc1ccc(OC)nc1,5,3,6,1.7327,83.839996,344.41098
NATx,NATx1639,O(C)c1cc(ccc1)C(=O)NCC1(C[C@H](O)[C@H](O)C1)COc1nccnc1,6,3,8,0.796,113.8,373.409
NATx,NATx1640,o1nc(cc1CC(C)C)CC1(NCc2ccc(OC)cc2)COC1,4,1,8,3.2493401,56.52,330.42798
NATx,NATx1641,S(=O)(=O)(N[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccccc1C)c1ccc(cc1)C(F)(F)F,4,3,5,2.88152,86.629997,415.43201
NATx,NATx1642,Fc1cc2nc([nH]c2cc1)[C@H]1CCN(C1)Cc1cc2OCOc2cc1,5,2,3,3.6866,50.380001,339.37
NATx,NATx1643,OC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)NCc1ncccc1,3,2,7,3.2012,62.220001,316.44501
NATx,NATx1644,o1nc(cc1CN(C)C)CC1(NCc2ccc(N(C)C)cc2)COC1,4,1,8,2.43627,53.77,344.45898
NATx,NATx1645,s1c2c(nc1[C@H]1CCN(C1)Cc1cc(OC)ccc1)cccc2,3,0,4,4.5608001,25.360001,324.448
NATx,NATx1646,OC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)NCc1cccnc1,3,2,7,3.2012,62.220001,316.44501
NATx,NATx1647,Oc1cc2c(CCN=C2C[C@H]2CN(CC[C@H]2CC(O)=O)C(=O)C)cc1,5,3,5,2.0867701,90.199997,344.41098
NATx,NATx1648,O(C)c1cc2nc([nH]c2cc1)[C@H]1CCN(C1)CC1CCCCC1,4,2,4,3.9410999,41.150002,313.44501
NATx,NATx1649,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C(=O)CCc2ccccc2)C1)(C)C)C,4,0,5,1.18577,60.93,379.52499
NATx,NATx1650,o1nc(cc1CN(C)C)CC1(NCc2ccc(NC(=O)C)cc2)COC1,5,2,9,2.32867,79.629997,358.44199
NATx,NATx1651,O1C[C@@H](n2c(nc3c2cc(cc3)C)C1)CNCc1cccnc1OC,4,1,5,3.23772,61.200001,338.41098
NATx,NATx1652,S(=O)(=O)(N[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccccc1C)c1ccc(cc1)C#N,5,3,5,1.422904,110.42,372.44501
NATx,NATx1653,Fc1ccc(cc1)CN1C[C@H](CC1)c1[nH]c2c(n1)cc(cc2)C,3,2,3,4.2663202,31.92,309.388
NATx,NATx1654,Fc1cnccc1CNC[C@@H]1n2c(nc3cc(ccc23)C(OC)=O)COC1,5,1,6,2.8464,78.269997,370.384
NATx,NATx1655,O1C[C@H](Oc2cccnc2)CN(CC1)Cc1c2c([nH]c1)cccc2,4,1,4,3.1091001,50.380001,323.396
NATx,NATx1656,o1nc(cc1COc1ccccc1)C[C@@H]1C[C@H](N(C)C)C1(C)C,3,0,6,4.0387702,38.5,314.42899
NATx,NATx1657,Fc1ccc(cc1)CN1C[C@H](CC1)c1[nH]c2cc(ccc2n1)C#N,4,2,4,3.8295839,55.709999,320.371
NATx,NATx1658,o1nc(-c2cccnc2)c(C(O)=O)c1[C@H](NC(=O)Cc1ccccc1)C,5,3,7,2.95017,105.32,351.362
NATx,NATx1659,O(C)c1ccc(cc1)CN[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccccc1,4,3,5,2.3290999,61.720001,313.397
NATx,NATx1660,s1c2c(nc1[C@H]1CCN(C1)Cc1ccc(S(=O)(=O)C)cc1)cccc2,4,0,4,3.9556999,50.27,372.513
NATx,NATx1661,S(=O)(=O)(N[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccc(OC)cc1)c1ccc(cc1)C(F)(F)F,5,3,6,2.5817001,95.860001,431.431
NATx,NATx1662,Clc1ccc(cc1)-c1noc([C@H](NC(=O)c2cc(oc2C)C)C)c1C(O)=O,4,3,6,4.4895401,105.57,388.80698
NATx,NATx1663,S(=O)(=O)(N[C@H]1CC[C@]2([C@@H]([C@@H]1C)[C@@H](O)[C@H](CC2)[C@@H](C(=O)NC1CC1)C)C)C,4,3,6,1.6422,95.5,386.55701
NATx,NATx1664,o1nc(cc1-c1cc(O)ccc1)CC1(N(CCC)CCC)COC1,4,1,8,3.48067,58.73,330.42798
NATx,NATx1665,O=C(N1C[C@H](CC1)c1[nH]c2c(n1)cccc2C(=O)N)C1CCCCC1,4,3,4,2.5580001,92.080002,340.427
NATx,NATx1666,Clc1cc(ccc1)CNC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCC(CC1)C,5,3,6,1.9171,64.959999,368.905
NATx,NATx1667,S(=O)(=O)(N[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccc(OC)cc1)c1ccc(cc1)C#N,6,3,6,1.1230839,119.65,388.444
NATx,NATx1668,S(=O)(=O)(C)c1ccc(cc1)CNC[C@@H]1n2c(nc3cc(F)ccc23)COC1,5,1,5,3.0683,73.220001,389.45099
NATx,NATx1669,Fc1cc(ccc1)C(=O)N1C[C@@H](Oc2ccc(cc2)C(F)(F)F)COCC1,3,0,5,4.0760002,38.77,383.341
NATx,NATx1670,FC(F)(F)c1ncc(cc1)[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1NCc1ccc(OC)cc1,5,3,6,3.0544,74.610001,382.38199
NATx,NATx1671,O(CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)NCC)C,3,3,12,2.3127999,79.459999,353.50699
NATx,NATx1672,O(C)c1ccccc1C(=O)N1CCN2[C@@H](C1)CN(CC2(C)C)C(=O)C,4,0,4,1.4622999,53.09,345.44299
NATx,NATx1673,O1[C@H](CNC2CCOCC2)[C@@H](N(Cc2ccccc2)C)[C@H](O)[C@@H]1CO,6,3,7,0.6426,74.190002,350.45898
NATx,NATx1674,S(=O)(=O)(N[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccc(cc1)C(F)(F)F)c1ccc(OC)cc1,5,3,6,2.5817001,95.860001,431.431
NATx,NATx1675,[nH]1c2c(nc1[C@H]1CCN(C1)Cc1ccccc1)cc(cc2)C,3,2,3,4.1272202,31.92,291.39798
NATx,NATx1676,S(=O)(=O)(C)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNC(=O)c2nccnc2)cc1,8,3,8,0.1909,138.71001,421.474
NATx,NATx1677,O1C[C@@H](n2c(nc3cc(ccc23)C)C1)CNCc1nc(OC)ccc1,4,1,5,3.23772,61.200001,338.41098
NATx,NATx1678,Fc1ccc(cc1)-c1noc([C@H](NC(=O)c2cc(oc2C)C)C)c1C(O)=O,4,3,6,3.97524,105.57,372.35199
NATx,NATx1679,O1C[C@@H](n2c(nc3c2cc(cc3)C)C1)CNCc1nc(OC)ccc1,4,1,5,3.23772,61.200001,338.41098
NATx,NATx1680,O1C[C@@H](n2c(nc3cc(ccc23)C)C1)CNCc1cccnc1OC,4,1,5,3.23772,61.200001,338.41098
NATx,NATx1681,[N@]12C[C@@H]([C@H](C[C@@H]1CNCc1ccc(N(C)C)cc1)CC2)C=C,2,1,6,3.0050001,18.51,299.46201
NATx,NATx1682,O1C[C@H](Oc2ccccc2)CN(CC1)C(=O)c1cc(OC)ccc1,4,0,5,2.6152,48,327.38
NATx,NATx1683,O1[C@@H]2[C@H]3[C@H](C)[C@@H](NC(=O)CCOC)CC[C@@]3(CC[C@H]2[C@H](C)C1=O)C,3,1,5,2.5316,64.629997,337.45999
NATx,NATx1684,o1nc(cc1-c1ccc(OC)cc1)CC1(NCCC(C)C)COC1,4,1,8,3.29737,56.52,330.42798
NATx,NATx1685,S(=O)(=O)(N[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccccc1C)c1ccc(OC)cc1,5,3,5,1.5598201,95.860001,377.461
NATx,NATx1686,o1nc(-c2cccnc2)c(C(O)=O)c1[C@H](NC(=O)COc1ccccc1)C,6,3,8,2.7865,114.55,367.36099
NATx,NATx1687,n1n(c(C)c([C@H]2C[C@H](N)C=C2)c1C)-c1ccc(cc1)C(C)(C)C,2,1,3,4.1574402,43.84,309.457
NATx,NATx1688,O(C)c1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)NC(C)(C)C)C)c1C)C,2,1,5,3.96768,38.330002,317.47299
NATx,NATx1689,Clc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)c1cc2OCOc2cc1)C,6,3,6,4.0084,110.89,414.80099
NATx,NATx1690,O1c2c(OC1)cccc2CN1CC[C@H](N(c2nc(ccc2C1)C)C)CO,5,1,3,2.8545201,58.060001,355.43799
NATx,NATx1691,Fc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)c1cc2OCOc2cc1)C,6,3,6,3.4941001,110.89,398.34598
NATx,NATx1692,O(C)c1ncc(NC(=O)C[C@@H]2C[C@@H](C(C)C)[C@@H](C=C2C)CC#N)cc1,3,1,8,4.1870842,75.010002,341.45499
NATx,NATx1693,O=C(N1CCN(CC1)C(=O)C)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CC#N,3,0,7,2.835484,64.410004,345.487
NATx,NATx1694,o1nc(cc1-c1ncccc1)CC1(NCc2c3OCOc3ccc2)COC1,6,1,6,2.8329699,78.639999,365.38898
NATx,NATx1695,O=C(NCc1ncccc1)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CC#N,3,1,8,4.1225839,65.779999,325.45599
NATx,NATx1696,O=C(N1CCC(CC1)C)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CC#N,2,0,6,4.4032841,44.099998,316.48898
NATx,NATx1697,O1c2cc(ccc2OC1)CN1CC[C@H](N(c2nc(ccc2C1)C)C)CO,5,1,3,2.8545201,58.060001,355.43799
NATx,NATx1698,[nH]1c2c(nc1C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CN)cccc2C,3,3,4,4.2270899,54.700001,311.47299
NATx,NATx1699,O=C(NCc1cccnc1)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CC#N,3,1,8,4.1225839,65.779999,325.45599
NATx,NATx1700,o1nc(-c2cc(OC)c(OC)cc2)c(C(=O)NCc2ncccc2)c1[C@@H](O)C,6,2,8,3.099,106.71,383.40399
NATx,NATx1701,o1nc(-c2cc(OC)c(OC)cc2)c(C(=O)NCc2ccncc2)c1[C@@H](O)C,6,2,8,3.099,106.71,383.40399
NATx,NATx1702,[nH]1c2cc(ccc2nc1C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CN)C,3,3,4,4.2270899,54.700001,311.47299
NATx,NATx1703,o1nc(-c2cc(OC)c(OC)cc2)c(C(=O)NCc2cccnc2)c1[C@@H](O)C,6,2,8,3.099,106.71,383.40399
NATx,NATx1704,Fc1cc(cc(F)c1)CNC(=O)c1onc(-c2ccc(OC)cc2)c1[C@@H](O)C,4,2,7,3.9735999,84.589996,388.37
NATx,NATx1705,FC(F)(F)Oc1ccc(cc1)CN1CC[C@H](N(c2nc(ccc2C1)C)C)CO,4,1,5,4.0244198,48.830002,395.42499
NATx,NATx1706,o1nc(cc1-c1ncccc1)CC1(NCc2ccccc2OC)COC1,5,1,7,3.11287,69.410004,351.40601
NATx,NATx1707,O(C)c1ccc(cc1)CN1CC(N2[C@H](C1)CN(CC2)C(C)C)(C)C,4,0,4,2.9504001,18.950001,331.504
NATx,NATx1708,O(C)c1cc(O)c(cc1)CN1CC[C@H](N(c2nc(ccc2C1)C)C)CO,5,2,4,2.8400199,69.059998,357.45398
NATx,NATx1709,FC(F)(F)c1ccc(O[C@@H]2CN(CCOC2)Cc2cc(OC)ccc2)cc1,4,0,6,4.5717001,30.93,381.39398
NATx,NATx1710,Fc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)c1ccc(OC)cc1)C,5,3,7,3.7739999,101.66,384.36298
NATx,NATx1711,Clc1ccccc1CNC1(COC1)Cc1noc(c1)-c1ccc(F)cc1,3,1,6,4.50177,47.290001,372.827
NATx,NATx1712,Clc1ccccc1CNC1(COC1)Cc1noc(c1)-c1cc(O)ccc1,4,2,6,4.0682702,67.519997,370.836
NATx,NATx1713,OC[C@H]1N(c2nc(ccc2CN(CC1)Cc1cc(ccc1)C#N)C)C,4,1,4,2.997504,63.389999,336.439
NATx,NATx1714,O(C)c1cc2nc([nH]c2cc1)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CN,4,3,5,3.9272699,63.93,327.47198
NATx,NATx1715,FC(F)(F)c1ccc(cc1)CN1CC[C@H](N(c2nc(ccc2C1)C)C)CO,3,1,4,4.45612,39.599998,379.42599
NATx,NATx1716,Clc1ccccc1CNC1(COC1)Cc1noc(c1)-c1ccccc1,3,1,6,4.3626699,47.290001,354.83701
NATx,NATx1717,o1nc(-c2ccc(OC)cc2)c([C@H](NC(=O)c2ccccc2)C)c1C(O)=O,5,3,7,3.6349001,101.66,366.37299
NATx,NATx1718,O=C1N(CC[C@@H]2[C@H](C1)CCN(C2)C(=O)CC(C)(C)C)CCN1CCNC1=O,3,1,6,1.5349,72.959999,378.517
NATx,NATx1719,o1nc(cc1-c1ncccc1)CC1(NCc2cc3OCOc3cc2)COC1,6,1,6,2.8329699,78.639999,365.38898
NATx,NATx1720,OC[C@]1(N2[C@H](CN(C1)Cc1ccccc1)CN(CC2)CC(C)C)C,4,1,5,2.1617999,29.950001,331.504
NATx,NATx1721,O(CCC)c1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)NCCO)C)c1C)C,3,2,8,2.94168,58.560001,333.47198
NATx,NATx1722,O(C)c1ccccc1CN1CC[C@H](N(c2nc(ccc2C1)C)C)CO,4,1,4,3.1344199,48.830002,341.45499
NATx,NATx1723,Fc1ccccc1CNC1(COC1)Cc1noc(c1)-c1ccc(F)cc1,3,1,6,3.9874699,47.290001,356.37198
NATx,NATx1724,S(=O)(=O)(C)c1ccc(O[C@@H]2CN(CCOC2)Cc2cc(OC)ccc2)cc1,6,0,6,2.6449001,65.07,391.48801
NATx,NATx1725,OCCN1CCN(CC1)C(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CC#N,4,1,8,2.2812841,67.57,347.50299
NATx,NATx1726,Fc1cc(cc(F)c1)CNC(=O)c1c(noc1[C@@H](O)C)-c1ccc(OC)cc1,4,2,7,3.9735999,84.589996,388.37
NATx,NATx1727,O=C(NC1CCCCC1)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CC#N,2,1,7,4.5936842,52.889999,316.48898
NATx,NATx1728,O(C)c1cc(NC(=O)N2C[C@H](CC2)c2[nH]c3c(n2)cc(OC)cc3)ccc1,5,3,6,3.6015,79.480003,366.42099
NATx,NATx1729,Clc1ccc(cc1)-c1noc([C@H](NC(=O)c2cc3OCOc3cc2)C)c1C(O)=O,6,3,6,4.0084,110.89,414.80099
NATx,NATx1730,s1c2c(nc1[C@H]1CCN(C1)CCCc1ccccc1)cccc2,2,0,5,4.71837,16.129999,322.47598
NATx,NATx1731,O=C(N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccccc1[N+](=O)[O-])C)NC(C)C,2,2,7,3.51704,104.77,383.452
NATx,NATx1732,OC[C@H]1N(c2nc(ccc2CN(CC1)Cc1ccccc1C)C)C,3,1,3,3.4342401,39.599998,325.45599
NATx,NATx1733,Fc1ccc(cc1)-c1onc(c1)CC1(NCc2ccccc2O)COC1,4,2,6,3.5539701,67.519997,354.38098
NATx,NATx1734,o1nc(cc1-c1ccccc1)CC1(NCc2ccccc2O)COC1,4,2,6,3.41487,67.519997,336.39099
NATx,NATx1735,Fc1ccc(cc1)-c1noc([C@H](NC(=O)c2cc3OCOc3cc2)C)c1C(O)=O,6,3,6,3.4941001,110.89,398.34598
NATx,NATx1736,FC(F)(F)c1ccc(O[C@@H]2CN(CCOC2)Cc2ccc(cc2)C)cc1,3,0,5,4.87152,21.700001,365.39499
NATx,NATx1737,FC(F)(F)c1ccc(O[C@@H]2CN(CCOC2)Cc2ccc(OC)cc2)cc1,4,0,6,4.5717001,30.93,381.39398
NATx,NATx1738,S(=O)(=O)(C)c1ccc(O[C@@H]2CN(CCOC2)Cc2c3OCOc3ccc2)cc1,7,0,5,2.365,74.300003,405.47098
NATx,NATx1739,O1C[C@H](Oc2ccc(OC)cc2)CN(CC1)Cc1cc(OC)ccc1,5,0,6,3.25,40.16,343.423
NATx,NATx1740,O(C)c1cc(ccc1)CN1CC[C@H](N(c2nc(ccc2C1)C)C)CO,4,1,4,3.1344199,48.830002,341.45499
NATx,NATx1741,Clc1ccc(S(=O)(=O)NCC2(C[C@H](O)[C@H](O)C2)COc2ccc(S(=O)(=O)C)cc2)cc1,7,3,8,1.6028,130,489.99698
NATx,NATx1742,Clc1cc2[nH]c(nc2nc1)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CN(C)C,4,2,5,4.5699701,44.810001,360.93298
NATx,NATx1743,O1C[C@H](Oc2ccc(OC)cc2)CN(CC1)Cc1c2OCOc2ccc1,6,0,5,2.9700999,49.389999,357.40601
NATx,NATx1744,OC[C@H]1N(c2nc(ccc2CN(CC1)Cc1ccc(cc1)C#N)C)C,4,1,4,2.997504,63.389999,336.439
NATx,NATx1745,O(CC(O)=O)c1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)NCCOC)C)c1C)C,5,3,9,2.27038,84.860001,363.45398
NATx,NATx1746,Clc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)Cc1ccccc1)C,4,3,7,4.20857,92.43,384.819
NATx,NATx1747,Clc1ccc(cc1)-c1noc(C(=O)N[C@H](C)c2ccccc2)c1[C@@H](O)C,3,2,6,4.7302999,75.360001,370.836
NATx,NATx1748,O=C(NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)NCC#C)C1CC1,2,2,10,2.5067079,58.200001,330.47198
NATx,NATx1749,Fc1ccc(cc1)-c1noc([C@H](NCc2ccc(cc2)C(F)(F)F)C)c1C(O)=O,4,3,7,5.7219,75.360001,408.35098
NATx,NATx1750,S1CCN(CC1)C(=O)[C@@H](C)[C@H]1Cc2c(CC1)c(cc(OC)c2C)C,2,0,4,3.6283801,29.540001,347.52298
NATx,NATx1751,S(=O)(=O)(C)c1ccc(O[C@@H]2CN(CCOC2)Cc2ccc(OC)cc2)cc1,6,0,6,2.6449001,65.07,391.48801
NATx,NATx1752,FC(F)(F)Oc1ccc(cc1)CNC1(COC1)Cc1noc(c1)-c1ncccc1,5,1,8,4.0028701,69.410004,405.37598
NATx,NATx1753,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN1CCC(CC1)C(=O)N)C(=O)C(C)(C)C,5,3,8,1.5592999,103.94,381.517
NATx,NATx1754,Fc1ccc(cc1)-c1noc(C(=O)N[C@H](C)c2ccccc2)c1[C@@H](O)C,3,2,6,4.2160001,75.360001,354.38098
NATx,NATx1755,o1nc(cc1-c1ncccc1)CC1(NCc2cc(OC)ccc2)COC1,5,1,7,3.11287,69.410004,351.40601
NATx,NATx1756,Fc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)Cc1ccccc1)C,4,3,7,3.6942699,92.43,368.36398
NATx,NATx1757,[N@]12C[C@@H]([C@H](C[C@@H]1CNCc1ccc(cc1)C(C)C)CC2)CC,2,1,6,4.2863998,15.27,300.48999
NATx,NATx1758,n1c2c(n(C)c1[C@H]1CCN(C1)Cc1cc(ccc1)C#N)cccc2,3,0,4,4.0600839,44.849998,316.40799
NATx,NATx1759,o1nc(cc1-c1cc(O)ccc1)CC1(NCc2ccccc2)COC1,4,2,6,3.41487,67.519997,336.39099
NATx,NATx1760,O1C[C@H](OCc2ccccc2)CN(CC1)Cc1ccc(OC)cc1,4,0,6,3.6456001,30.93,327.42398
NATx,NATx1761,OC[C@]1(N2[C@H](CN(C1)Cc1ccccc1)CN(CC2)CC1CC1)C,4,1,5,1.9158,29.950001,329.48801
NATx,NATx1762,O=C1N(CC[C@@H]2[C@H](C1)CCN(C2)C(=O)C(C)(C)C)c1ccccc1,2,0,3,3.3241999,40.619999,328.45599
NATx,NATx1763,[N@]12C[C@@H]([C@H](C[C@@H]1CNCc1ccc(cc1)C(C)C)CC2)C#C,2,1,6,3.509608,15.27,296.45801
NATx,NATx1764,Clc1cc(ccc1)CN[C@H](C)c1onc(-c2ccc(OC)cc2)c1C(O)=O,5,3,7,4.9145002,84.589996,386.83499
NATx,NATx1765,Clc1cc2[nH]c(nc2cc1)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNS(=O)(=O)C,4,3,6,4.16257,74.849998,409.98199
NATx,NATx1766,S(=O)(=O)(C)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNS(=O)(=O)c2ccc(F)cc2)cc1,7,3,8,1.0885,130,473.54199
NATx,NATx1767,o1nc(-c2ccccc2)c(C(=O)N[C@H](C)c2ccccc2)c1[C@@H](O)C,3,2,6,4.0769,75.360001,336.39099
NATx,NATx1768,Fc1ccc(cc1)-c1onc(c1)CC1(NCc2ccccc2)COC1,3,1,6,3.8483701,47.290001,338.38199
NATx,NATx1769,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN(CCN(C)C)C)C(=O)C1CCCC1,5,2,10,1.9995,64.089996,367.534
NATx,NATx1770,Fc1ccc(cc1)-c1noc([C@H](NCc2ccc(cc2)C#N)C)c1C(O)=O,5,3,7,4.2632842,99.150002,365.36398
NATx,NATx1771,O1CC(N2CCN3[C@@H](C2)CN(CC3(C)C)Cc2ccc(OC)cc2)C1,5,0,4,1.9408,28.18,345.487
NATx,NATx1772,o1nc(cc1-c1ccc(OC)cc1)CC1(NCc2ccncc2)COC1,5,1,7,3.11287,69.410004,351.40601
NATx,NATx1773,O(C)c1ccc(cc1)CN1CC[C@H](N(c2nc(ccc2C1)C)C)CO,4,1,4,3.1344199,48.830002,341.45499
NATx,NATx1774,S(=O)(=O)(NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)Cc1[nH]c2cc(F)ccc2n1)C,4,3,6,3.6482699,74.849998,393.52701
NATx,NATx1775,Fc1ccc(cc1)CNC1(COC1)Cc1noc(c1)-c1cc(O)ccc1,4,2,6,3.5539701,67.519997,354.38098
NATx,NATx1776,OC[C@]1(N2[C@@H](CN(CC2)C2CCC2)CN(C1)Cc1ccccc1)C,4,1,4,2.0583,29.950001,329.48801
NATx,NATx1777,O1CC(=O)N[C@H](C1)[C@H](O)c1ccc(NC(=O)Cc2ccc(OC)cc2)cc1,5,3,7,1.52027,96.889999,370.405
NATx,NATx1778,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN(CCN(C)C)C)C(=O)CC(C)(C)C,5,2,11,2.2455001,64.089996,369.54999
NATx,NATx1779,Fc1ccc(cc1)CN[C@H](C)c1onc(-c2ccc(OC)cc2)c1C(O)=O,5,3,7,4.4001999,84.589996,370.38
NATx,NATx1780,Fc1ccc(cc1)-c1onc(c1)CC1(NCc2ccc(F)cc2)COC1,3,1,6,3.9874699,47.290001,356.37198
NATx,NATx1781,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN1CCCCC1)C(=O)C1CCCC1,4,2,7,2.9920001,60.849998,350.50299
NATx,NATx1782,o1nc(-c2ccccc2)c(C(=O)N(Cc2ccccc2)C)c1[C@@H](O)C,3,1,6,4.0289998,66.57,336.39099
NATx,NATx1783,o1c(C)c(cc1C)C(=O)N[C@H](C)c1c(noc1C(O)=O)-c1ccc(OC)cc1,5,3,7,3.8447399,114.8,384.388
NATx,NATx1784,Fc1ccc(cc1)-c1noc([C@H](NCc2ccc(OC)cc2)C)c1C(O)=O,5,3,7,4.4001999,84.589996,370.38
NATx,NATx1785,Clc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)N[C@H](C)c1ccccc1,3,2,6,4.7302999,75.360001,370.836
NATx,NATx1786,o1nc(-c2cc(OC)c(OC)cc2)c(C(=O)N(CC=C)CC=C)c1[C@@H](O)C,5,1,10,3.3218,85.029999,372.42099
NATx,NATx1787,Clc1ccc(cc1)-c1noc(C(=O)N(Cc2ccccc2)C)c1[C@@H](O)C,3,1,6,4.6824002,66.57,370.836
NATx,NATx1788,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN1CCC(CC1)C(=O)N)C(=O)C1CCC1,5,3,8,1.3133,103.94,379.50101
NATx,NATx1789,Fc1ccc(cc1)CNC1(COC1)Cc1noc(c1)-c1ccccc1,3,1,6,3.8483701,47.290001,338.38199
NATx,NATx1790,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN1CCCCC1)C(=O)CC(C)(C)C,4,2,8,3.2379999,60.849998,352.51898
NATx,NATx1791,Clc1cc(ccc1)CNCC1(C[C@H](O)[C@H](O)C1)COc1ccccc1,4,3,7,3.277,61.720001,361.86899
NATx,NATx1792,S(CC(=O)N1CC[C@H](NC(=O)NC(C)C)[C@H]1C(=O)N[C@@H](CCCNC(=O)CSC)C(=O)N)C,5,5,18,-0.74400002,162.73,504.677
NATx,NATx1793,n1c2c(n(C)c1[C@H]1CCN(C1)Cc1ccccc1C)cccc2,2,0,3,4.49682,21.059999,305.42499
NATx,NATx1794,o1nc(-c2ccc(OC)cc2)c(C(O)=O)c1[C@H](NCc1ccccc1)C,5,3,7,4.2610998,84.589996,352.38998
NATx,NATx1795,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN1CCN(CC1)C(=O)C)C(=O)C(C)(C)C,5,2,8,1.5261,81.160004,381.517
NATx,NATx1796,o1nc(-c2ccccc2)c(C(O)=O)c1[C@H](NCc1ccc(OC)cc1)C,5,3,7,4.2610998,84.589996,352.38998
NATx,NATx1797,Fc1ccc(cc1)-c1noc(C(=O)N(Cc2ccccc2)C)c1[C@@H](O)C,3,1,6,4.1680999,66.57,354.38098
NATx,NATx1798,o1nc(cc1-c1ncccc1)CC1(NCc2ccc(OC)cc2)COC1,5,1,7,3.11287,69.410004,351.40601
NATx,NATx1799,Fc1ccc(-n2nc(C)c([C@H]3C[C@H](NC(=O)NC(C)C)C=C3)c2C)cc1,2,2,6,3.7479401,58.950001,356.44501
NATx,NATx1800,Clc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)N(Cc1ccccc1)C,3,1,6,4.6824002,66.57,370.836
NATx,NATx1801,O1CC(=O)N[C@H](CO)[C@H]1c1ccc(NC(=O)c2cc(OC)c(OC)cc2)cc1,6,3,7,1.6,106.12,386.40399
NATx,NATx1802,S(=O)(=O)(NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)Cc1[nH]c2c(n1)cccc2)C,4,3,6,3.5091701,74.849998,375.53699
NATx,NATx1803,O=C(NCCN(C)C)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)NCC,3,3,12,2.2279999,73.470001,366.54999
NATx,NATx1804,S=C(NC1CCCCC1)N[C@@H]1[C@H]2OC[C@@H](OC(=O)NC3CCCCC3)[C@H]2OC1,4,3,8,2.3769,112.94,411.56699
NATx,NATx1805,Fc1ccc(cc1)-c1noc([C@H](NC(=O)c2ccc(OC)cc2)C)c1C(O)=O,5,3,7,3.7739999,101.66,384.36298
NATx,NATx1806,o1nc(-c2ccc(OC)cc2)c([C@@H](O)C)c1C(=O)N(Cc1cccnc1)C,5,1,7,3.4326,88.690002,367.405
NATx,NATx1807,O[C@H]1CC(C[C@H]1O)(CNCc1c2c(n(c1)C)cccc2)COCCOC,5,3,9,2.0585001,75.879997,362.47
NATx,NATx1808,Fc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)N(Cc1ccccc1)C,3,1,6,4.1680999,66.57,354.38098
NATx,NATx1809,O1[C@H](CNC2CCOCC2)[C@H](N(CCc2ccccc2)C)[C@H](O)[C@@H]1CO,6,3,8,0.41867,74.190002,364.48599
NATx,NATx1810,o1nc(-c2ccc(OC)cc2)c(C(=O)N(Cc2cccnc2)C)c1[C@@H](O)C,5,1,7,3.4326,88.690002,367.405
NATx,NATx1811,O(CC1(C[C@H](O)[C@H](O)C1)CNCc1cc(OC)ccc1)c1cccnc1,6,3,8,2.0272,83.839996,358.43799
NATx,NATx1812,O1CCN(CC1)CCN1CC[C@@H]2[C@H](CC1=O)CCN(C2)C(=O)C(C)(C)C,4,0,5,1.4518,53.09,365.51801
NATx,NATx1813,O1[C@H]2[C@H](OC[C@H]2OC(=O)NC2CCCCC2)[C@@H](NC(=O)NC2CCCCC2)C1,4,3,8,2.2119999,97.919998,395.5
NATx,NATx1814,O1CCN(CC1)C(=O)[C@@H](C)[C@H]1Cc2c(CC1)c(cc(OC)c2C)C,3,0,4,2.9117801,38.77,331.45599
NATx,NATx1815,FC(F)(F)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNCc2ccc(OC)nc2)nc1,5,3,9,2.7525001,96.730003,427.423
NATx,NATx1816,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN1CCNCC1)C(=O)C1CCCCC1,5,3,7,1.8013999,72.879997,365.51801
NATx,NATx1817,O=C(NCCN1CCCCC1)C[C@@H]1CCN(C[C@@H]1CC)C(=O)NC(C)C,3,2,10,2.4447,64.68,366.54999
NATx,NATx1818,Clc1cc(ccc1)CN[C@H]1C[C@@H](C=C1)c1c(n(nc1C)CCC#N)C,3,1,7,4.801724,53.639999,354.88498
NATx,NATx1819,Fc1cc(ccc1F)CNCC1(C[C@H](O)[C@H](O)C1)COc1nc(ccc1)C,4,3,7,2.6052201,74.610001,378.41898
NATx,NATx1820,FC(F)(F)c1ccc(-n2nc(C)c([C@H]3C[C@H](NC(=O)NCC)C=C3)c2C)cc1,2,2,7,4.5506401,58.950001,392.42499
NATx,NATx1821,Clc1ccc(cc1)CNCC1(C[C@H](O)[C@H](O)C1)COc1ccccc1,4,3,7,3.277,61.720001,361.86899
NATx,NATx1822,o1nc(-c2ccccc2)c(C(=O)N(CCc2ncccc2)C)c1[C@@H](O)C,4,1,7,3.2000699,79.459999,351.40601
NATx,NATx1823,S(=O)(=O)(C)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNCc2cccnc2)cc1,7,3,8,1.4220999,108.75,406.50299
NATx,NATx1824,o1nc(-c2ccc(OC)cc2)c([C@H](NC(=O)Nc2ccccc2)C)c1C(O)=O,5,4,8,4.0265999,113.69,381.388
NATx,NATx1825,O(CC1(C[C@H](O)[C@H](O)C1)CNCc1ccc(OC)nc1)c1nc(ccc1)C,5,3,8,1.73062,96.730003,373.453
NATx,NATx1826,O=C(N1CC(N2[C@H](C1)CN(CC2)CC(C)C)(C)C)c1ccccc1,3,0,4,2.5632,26.790001,329.48801
NATx,NATx1827,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN1CCCN(CC1)C(=O)C)C(=O)C1CC1,5,2,8,1.2801,81.160004,379.50101
NATx,NATx1828,o1nc(cc1COc1ccccc1)CC1(NCc2cccnc2)COC1,5,1,8,3.28267,69.410004,351.40601
NATx,NATx1829,Fc1ccc(cc1)CNCC1(C[C@H](O)[C@H](O)C1)COc1ccccc1,4,3,7,2.7627001,61.720001,345.414
NATx,NATx1830,O1c2cc(ccc2OC1)CN1C[C@H](CC1)c1nc2c(n1C)cccc2,4,0,3,3.9171,39.52,335.40698
NATx,NATx1831,[N@]12C[C@@H]([C@H](C[C@@H]1CNCc1ccc(cc1)C(C)C)CC2)C=C,2,1,6,4.0623999,15.27,298.474
NATx,NATx1832,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN1CCN(CC1)C(=O)C)C(=O)C1CCC1,5,2,8,1.2801,81.160004,379.50101
NATx,NATx1833,Fc1ccc(cc1)CNCC1(C[C@H](O)[C@H](O)C1)COc1ncc(cc1)C(F)(F)F,4,3,8,3.4879999,74.610001,414.39899
NATx,NATx1834,Clc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)N(CCc1ncccc1)C,4,1,7,3.8534701,79.459999,385.85098
NATx,NATx1835,O=C1N(CC[C@@H]2[C@H](C1)CCN(C2)C(=O)C(C)(C)C)C1CCCCC1,2,0,3,3.4523001,40.619999,334.504
NATx,NATx1836,FC(F)(F)c1cc2[nH]c(nc2cc1)[C@H]1CCN(C1)Cc1cc(ccc1)C#N,4,2,5,5.0207839,55.709999,370.37799
NATx,NATx1837,O1C[C@@H](n2c(nc3cc(OC)ccc23)C1)CNCc1cc2OCOc2cc1,6,1,5,3.263,66.769997,367.405
NATx,NATx1838,O(C(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)C(C)(C)C)CC,2,1,9,3.9565001,55.400002,337.504
NATx,NATx1839,Fc1ccc(cc1)CNCC1(C[C@H](O)[C@H](O)C1)COc1nc(ccc1)C,4,3,7,2.46612,74.610001,360.42899
NATx,NATx1840,Fc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)N(CCc1ncccc1)C,4,1,7,3.33917,79.459999,369.396
NATx,NATx1841,o1nc(-c2cccnc2)c(C(=O)N2CCc3c(C2)cccc3)c1[C@@H](O)C,4,1,4,3.35027,79.459999,349.38998
NATx,NATx1842,O1CCN(CC1)CC[C@H]1CN(CC[C@H]1CC(O)=O)C(=O)C1CCCCC1,5,2,7,2.2284,70.080002,366.50198
NATx,NATx1843,o1nc(cc1C(O)(C)C)CC1(NCc2cc3c(nc2)cccc3)COC1,5,2,6,3.12937,80.410004,353.422
NATx,NATx1844,O(CC1(C[C@H](O)[C@H](O)C1)CNCc1ccc(OC)cc1)c1cccnc1,6,3,8,2.0272,83.839996,358.43799
NATx,NATx1845,Fc1ccc(cc1)-c1noc([C@H](NC(=O)Nc2cc(OC)ccc2)C)c1C(O)=O,5,4,8,4.1657,113.69,399.37799
NATx,NATx1846,FC(F)(F)c1cc(ccc1)CN[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccc(OC)cc1,4,3,6,3.6594,61.720001,381.39398
NATx,NATx1847,OC(=O)C1CCN(CC1)CC[C@H]1CN(CC[C@H]1CC(O)=O)C(=O)C1CCC1,6,4,8,1.9126,98.150002,380.48499
NATx,NATx1848,o1nc(cc1C(C)(C)C)CC1(NCc2ccc(NC(=O)C)cc2)COC1,4,2,8,3.2981701,76.389999,357.45398
NATx,NATx1849,S(=O)(=O)(C)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNC(=O)Nc2cccnc2)cc1,7,4,9,1.1876,137.85001,435.50101
NATx,NATx1850,O1C[C@@H](n2c(nc3c2cc(OC)cc3)C1)CNCc1cc2OCOc2cc1,6,1,5,3.263,66.769997,367.405
NATx,NATx1851,O(C)c1cc(ccc1)CN[C@@H]1[C@H](C[C@@H](O)[C@H]1O)c1ccc(OC)cc1,5,3,6,2.3376999,70.949997,343.423
NATx,NATx1852,O=C1N(C[C@H](NC(=O)CC(C)C)CCC[C@H](C1)C(=O)N1CCN(CC1)C)C,4,1,6,0.93989998,72.959999,380.53299
NATx,NATx1853,Clc1ccc(cc1)C(=O)N1CC(N2[C@H](C1)CN(CC2)CC(C)C)(C)C,3,0,4,3.2165999,26.790001,363.93298
NATx,NATx1854,O1CC(=O)N[C@H](C1)[C@H](O)c1ccc(NC(=O)CCc2ccccc2)cc1,4,3,7,1.90177,87.660004,354.40601
NATx,NATx1855,O(C)c1ccc(cc1)[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1NCc1cc(ccc1)C#N,5,3,6,2.200784,85.510002,338.40698
NATx,NATx1856,Fc1ccc(cc1)CN[C@H]1C[C@@H](C=C1)c1c(n(nc1C)CCC#N)C,3,1,7,4.2874241,53.639999,338.42999
NATx,NATx1857,o1nc(-c2ccc(OC)cc2)c(C(O)=O)c1[C@H](NC(=O)Nc1ccccc1)C,5,4,8,4.0265999,113.69,381.388
NATx,NATx1858,O(C)c1ccc(-n2nc(C)c([C@H]3C[C@H](NC(=O)NCC)C=C3)c2C)cc1,3,2,7,3.22894,68.18,354.45398
NATx,NATx1859,O1CC(=O)N[C@H](CO)[C@H]1c1ccc(NC(=O)CCc2ccccc2)cc1,4,3,7,1.90177,87.660004,354.40601
NATx,NATx1860,O(C)c1cc(O)c(cc1)CN1C[C@H](CC)[C@@H](CC1)CC(=O)NCC#C,4,2,9,2.654808,61.799999,344.45499
NATx,NATx1861,O(CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)C1CC1)C,3,2,11,2.5199001,67.43,350.50299
NATx,NATx1862,s1c2c(nc1[C@H]1CCN(C1)Cc1c3c([nH]c1)cccc3)cccc2,2,1,3,5.0335002,31.92,333.45898
NATx,NATx1863,O1C[C@@H](n2c(nc3c2cc(cc3)C)C1)CNCc1cc2OCOc2cc1,5,1,4,3.56282,57.540001,351.40601
NATx,NATx1864,O[C@@H]1[C@@H]2[C@H](C)[C@@H](NC(=O)C)CC[C@@]2(CC[C@@H]1[C@@H](C(=O)NC(C)C)C)C,3,3,6,2.4751,78.43,352.51898
NATx,NATx1865,O1[C@H]2[C@H](OC[C@H]2OC)[C@@H](NCc2ccc(cc2)-c2ccccc2)C1,4,1,5,2.8908,39.720001,325.40799
NATx,NATx1866,S(=O)(=O)(N1CCN2[C@H](CN(CC2(C)C)C(=O)NCc2ccccc2)C1)C(C)C,4,1,6,1.9812,72.959999,408.56699
NATx,NATx1867,O(C(=O)C1CCN(CC1)C(=O)C[C@@H]1CCN(C[C@@H]1CC)C(=O)C1CC1)C,3,0,8,2.0727999,66.919998,364.48599
NATx,NATx1868,OC(=O)CCC(=O)NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)NCC#C,4,4,12,1.961508,95.5,362.47
NATx,NATx1869,S(=O)(=O)(N[C@H]1CC[C@]2([C@@H]([C@@H](O)C(CC2)[C@@H](C(=O)NC(C)(C)C)C)[C@@H]1C)C)C,4,3,6,2.2783,95.5,402.60001
NATx,NATx1870,Clc1ccc(cc1)-c1noc(C(=O)N(CCc2ncccc2)C)c1[C@@H](O)C,4,1,7,3.8534701,79.459999,385.85098
NATx,NATx1871,O=C(N1CCN(CC1)C)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)C,3,1,7,2.1412001,52.650002,349.51898
NATx,NATx1872,O1C[C@@H](n2c(nc3cc(OC)ccc23)C1)CNCc1ccc(cc1)C#N,5,1,6,3.4059839,72.099998,348.40601
NATx,NATx1873,Fc1ccccc1C(=O)N1CC(N2[C@H](C1)CN(CC2)CC(C)C)(C)C,3,0,4,2.7023001,26.790001,347.478
NATx,NATx1874,Fc1ccc(cc1)-c1noc(C(=O)N(CCc2ncccc2)C)c1[C@@H](O)C,4,1,7,3.33917,79.459999,369.396
NATx,NATx1875,[nH]1c2c(nc1[C@H]1CCN(C1)CCCc1ccccc1)cccc2,3,2,5,3.9849701,31.92,305.42499
NATx,NATx1876,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN1CCN(CC1)c1ncccc1)C(=O)C,5,2,7,1.553,76.980003,374.48499
NATx,NATx1877,O1c2cc(ccc2OC1)CN1C[C@H](CC1)c1[nH]c2c(n1)cc(OC)cc2,6,2,4,3.5560999,59.610001,351.40601
NATx,NATx1878,O1C[C@H](Oc2ccccc2)CN(CC1)Cc1c2c([nH]c1)cccc2,3,1,4,3.7140999,37.490002,322.40799
NATx,NATx1879,O(C)c1ccc(cc1)[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1NCc1ccc(OC)cc1,5,3,6,2.3376999,70.949997,343.423
NATx,NATx1880,Fc1cc(cc(F)c1)CNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CO,2,2,7,4.0844002,49.330002,351.43698
NATx,NATx1881,O(C)c1cc(O)c(cc1)CN1C[C@H](CC)[C@@H](CC1)CC(=O)NCC=C,4,2,9,3.2076001,61.799999,346.47098
NATx,NATx1882,S(=O)(=O)(C)c1ccc(cc1)CNC[C@@H]1n2c(nc3c2cc(OC)cc3)COC1,6,1,6,2.9377999,82.449997,401.487
NATx,NATx1883,O1[C@H]2[C@H](OC[C@H]2O)[C@@H](Nc2nc(ccn2)-c2c3c(ccc2)cccc3)C1,5,2,3,2.2358,76.5,349.38998
NATx,NATx1884,O[C@@H]1[C@@H]2[C@H](C)[C@@H](NC(=O)C)CC[C@@]2(CC[C@@H]1[C@@H](C(=O)NC1CC1)C)C,3,3,6,2.2291,78.43,350.50299
NATx,NATx1885,o1c2c(nc1[C@H]1CCN(C1)C(=O)Nc1cc(OC)cc(OC)c1)cccc2,4,1,6,3.8664,76.830002,367.405
NATx,NATx1886,O(CCN1CCN(CC1)C(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CO)C,4,1,8,2.0139999,53.009998,352.51898
NATx,NATx1887,[nH]1c2c(nc1[C@H]1CCN(C1)Cc1ccc(cc1)C#N)cc(cc2)C,4,2,4,3.998904,55.709999,316.40799
NATx,NATx1888,Clc1ccc(cc1)-c1noc([C@H](NC(=O)c2[nH]c3c(n2)cccc3)C)c1C(O)=O,6,5,6,4.1560001,121.11,410.81699
NATx,NATx1889,Fc1cc2nc([nH]c2cc1)[C@H]1CCN(C1)Cc1ccc(N(C)C)cc1,3,2,4,4.0239,35.16,338.42999
NATx,NATx1890,OC(=O)[C@H]1N[C@H](c2c3c(C1)cn(c3ccc2)CC1CC1)CC(C)C,3,3,5,4.0992699,54.259998,326.44
NATx,NATx1891,FC(F)(F)c1cc2[nH]c(nc2cc1)[C@H]1CCN(C1)Cc1ccc(cc1)C,3,2,4,5.45752,31.92,359.39499
NATx,NATx1892,FC(F)(F)c1ccc(cc1)CNC[C@@H]1n2c(nc3c2cc(OC)cc3)COC1,4,1,6,4.8646002,48.310001,391.39301
NATx,NATx1893,O(C)c1cc(O)c(cc1)CN1C[C@H](CC)[C@@H](CC1)CC(=O)N(CC#N)C,5,1,9,2.8873839,76.800003,359.47
NATx,NATx1894,FC(F)(F)c1ccc(cc1)CN1C[C@H](CC1)c1[nH]c2cc(ccc2n1)C(F)(F)F,3,2,5,6.4794002,31.92,413.36499
NATx,NATx1895,O(CC1(C[C@H](O)[C@H](O)C1)CNC(=O)c1cc(OC)ccc1)c1cccnc1,6,3,8,1.401,100.91,372.42099
NATx,NATx1896,S(CC(=O)N1CC[C@H](NC(=O)NCC=C)[C@H]1C(=O)N[C@@H](CCCNC(=O)CSC)C(=O)N)C,5,5,19,-0.96640003,162.73,502.66098
NATx,NATx1897,O1[C@@H]2O[C@H](C1)[C@@H](NCc1cc3c(nc1)cccc3)[C@H](O)[C@@H]2N(CC)CC,6,2,6,1.7858,66.849998,357.45398
NATx,NATx1898,Fc1ccc(cc1)-c1noc([C@H](NC(=O)c2[nH]c3c(n2)cccc3)C)c1C(O)=O,6,5,6,3.6417,121.11,394.362
NATx,NATx1899,o1nc(cc1CC(C)C)CC1(NCc2ccc(NC(=O)C)cc2)COC1,4,2,9,3.1991401,76.389999,357.45398
NATx,NATx1900,S(CC(=O)N1CC[C@H](NC(=O)NC2CCCCC2)[C@H]1C(=O)N1CCC[C@@H]1C(=O)N)C,4,3,10,0.4271,124.84,439.58099
NATx,NATx1901,FC(F)(F)c1ccc(O[C@@H]2CN(CCOC2)C(=O)c2cc(OC)ccc2)cc1,4,0,6,3.9454999,48,395.37698
NATx,NATx1902,o1nc(-c2cccnc2)c(C(O)=O)c1[C@H](NC(=O)Cc1cc(OC)ccc1)C,6,3,8,2.95877,114.55,381.388
NATx,NATx1903,O1C[C@@H](n2c(nc3c2cc(OC)cc3)C1)CNCc1ccc(cc1)C#N,5,1,6,3.4059839,72.099998,348.40601
NATx,NATx1904,Fc1cc(ccc1)C(=O)NCC1(C[C@H](O)[C@H](O)C1)COc1nc(ccc1)C,4,3,7,1.83992,91.68,374.41199
NATx,NATx1905,OC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)NCc1ccccc1,2,2,7,3.8062,49.330002,315.457
NATx,NATx1906,FC(F)(F)c1ccc(cc1)CN1C[C@H](CC1)c1nc2c(n1C)cccc2,2,0,4,5.5187001,21.059999,359.39499
NATx,NATx1907,Fc1cc2nc([nH]c2cc1)[C@H]1CCN(C1)Cc1c2c([nH]c1)cccc2,3,3,3,4.4391999,47.709999,334.39798
NATx,NATx1908,Clc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)COc1ccccc1)C,5,3,8,4.0448999,101.66,400.81799
NATx,NATx1909,S=C(N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ncccc1)C)NCC(C)C,3,2,7,3.4163401,86.860001,369.53699
NATx,NATx1910,O1[C@@H]2O[C@H](C1)[C@@H](NCc1ncccc1)[C@H](O)[C@@H]2N(CCc1ncccc1)C,7,2,7,0.86027002,79.739998,370.453
NATx,NATx1911,O1[C@@H]2O[C@H](C1)[C@@H](NCc1ccncc1)[C@H](O)[C@@H]2N(CCc1ncccc1)C,7,2,7,0.86027002,79.739998,370.453
NATx,NATx1912,o1nc(cc1CC(C)C)CC1(NCc2ccc(N(C)C)cc2)COC1,3,1,8,3.30674,50.529999,343.47098
NATx,NATx1913,S(=O)(=O)(C)c1ccc(cc1)CNC[C@@H]1n2c(nc3cc(ccc23)C)COC1,5,1,5,3.2376201,73.220001,385.48801
NATx,NATx1914,o1nc(cc1C(C)(C)C)CC1(NCc2c3c([nH]c2)cccc3)COC1,3,2,6,3.82107,63.080002,339.439
NATx,NATx1915,Clc1ccc(cc1)-c1noc([C@H](NC(=O)Cc2ccccc2)C)c1C(O)=O,4,3,7,4.20857,92.43,384.819
NATx,NATx1916,O1[C@@H]2O[C@H](C1)[C@@H](NCc1cc3c(nc1)cccc3)[C@H](O)[C@@H]2N1CCCC1,6,2,4,1.5398,66.849998,355.43799
NATx,NATx1917,O=C(N1C[C@H](CC)[C@@H](CC1)CC(=O)Nc1ccccc1)C(C)(C)C,2,1,7,3.9360001,49.41,330.47198
NATx,NATx1918,S(=O)(=O)(C)c1ccc(cc1)CN1C[C@H](CC1)c1nc2c(n1C)cccc2,4,0,4,3.5919001,55.200001,369.48898
NATx,NATx1919,Fc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)COc1ccccc1)C,5,3,8,3.5306001,101.66,384.36298
NATx,NATx1920,O1[C@H](CNC2CCN(CC2)C)[C@@H](N(Cc2ccccc2)C)[C@H](O)[C@@H]1CO,6,3,7,0.55779999,68.199997,363.50198
NATx,NATx1921,O=C(Nc1ncccc1)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)C,3,2,8,3.4008999,71.089996,343.47098
NATx,NATx1922,[nH]1c2cc(ccc2nc1[C@H]1CCN(C1)Cc1ccc(cc1)C)C#N,4,2,4,3.998904,55.709999,316.40799
NATx,NATx1923,O1[C@H](CNCc2ncccc2)[C@H](N(CCc2ncccc2)C)[C@H](O)[C@@H]1CO,7,3,9,0.49627,90.739998,372.46899
NATx,NATx1924,O1c2c(OC1)cccc2CN[C@@H]1C[C@H](COc2nc(ccc2)C)[C@@H](O)[C@H]1O,6,3,6,1.6640199,93.07,372.42099
NATx,NATx1925,[nH]1c2c(nc1[C@H]1CCN(C1)Cc1ccc(cc1)C)cc(cc2)C,3,2,3,4.4356399,31.92,305.42499
NATx,NATx1926,O1[C@H](CNC2CCCCC2)[C@@H](N(Cc2ccccc2)C)[C@H](O)[C@@H]1CO,5,3,7,1.7963001,64.959999,348.487
NATx,NATx1927,OC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)c1ccccc1,3,3,7,3.7456999,66.400002,329.44
NATx,NATx1928,Fc1ccc(cc1)-c1noc([C@H](NC(=O)Cc2ccccc2)C)c1C(O)=O,4,3,7,3.6942699,92.43,368.36398
NATx,NATx1929,O=C(NCc1ccccc1)N1CC(N2[C@@H](CN(CC2)C(C)C)C1)(C)C,3,1,5,2.6514001,38.82,344.50299
NATx,NATx1930,S(=O)(=O)(C)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNC(=O)c2cccnc2)cc1,7,3,8,0.79589999,125.82,420.48599
NATx,NATx1931,S(=O)(=O)(NC[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)CN1CCN(CC1)c1ccc(F)cc1)C,4,1,6,1.2072999,55.889999,410.55798
NATx,NATx1932,FC(F)(F)c1ccc(cc1)CN1C[C@H](CC1)c1[nH]c2cc(ccc2n1)C#N,4,2,5,5.0207839,55.709999,370.37799
NATx,NATx1933,o1c(C)c(cc1C)C(=O)N[C@H](C)c1onc(-c2ccc(OC)cc2)c1C(O)=O,5,3,7,3.8447399,114.8,384.388
NATx,NATx1934,O1C[C@@H](n2c(nc3cc(OC)ccc23)C1)CNCc1ccc(cc1)C(O)=O,6,3,6,3.2325001,85.610001,367.405
NATx,NATx1935,o1nc(-c2cccnc2)c(C(O)=O)c1[C@H](NC(=O)Cc1ccc(OC)cc1)C,6,3,8,2.95877,114.55,381.388
NATx,NATx1936,FC(F)(F)c1ccc(cc1)CN1C[C@H](CC1)c1[nH]c2c(n1)cc(cc2)C,3,2,4,5.45752,31.92,359.39499
NATx,NATx1937,S(=O)(=O)(C)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNC2CCN(CC2)C)cc1,7,3,7,0.65469998,99.099998,412.55099
NATx,NATx1938,O1C[C@@H](n2c(nc3cc(ccc23)C(OC)=O)C1)CNCc1nc(OC)ccc1,5,1,7,2.7158999,87.5,382.41998
NATx,NATx1939,O1C[C@@H](n2c(nc3cc(ccc23)C(OC)=O)C1)CNCc1ncccc1C,5,1,6,3.0157199,78.269997,366.42099
NATx,NATx1940,o1nc(-c2ccc(OC)cc2)c([C@H](NC(=O)c2cc3OCOc3cc2)C)c1C(O)=O,7,3,7,3.3636,120.12,410.38199
NATx,NATx1941,Fc1ccc(cc1)-c1onc(c1)CC1(NCc2c3OCOc3ccc2)COC1,5,1,6,3.57707,65.75,382.39099
NATx,NATx1942,Fc1ccc(cc1)-c1onc(c1)CC1(NCc2ccccc2OC)COC1,4,1,7,3.8569701,56.52,368.40799
NATx,NATx1943,Fc1ccc(cc1)-c1onc(c1)CC1(NCc2ccc(OC)cc2O)COC1,5,2,7,3.5625701,76.75,384.40698
NATx,NATx1944,Fc1cc(cc(F)c1)CNC(=O)c1c(noc1[C@@H](O)C)-c1cc(OC)c(OC)cc1,5,2,8,3.9821999,93.82,418.396
NATx,NATx1945,o1nc(cc1-c1cc(O)ccc1)CC1(NCc2ccccc2OC)COC1,5,2,7,3.42347,76.75,366.41699
NATx,NATx1946,O=C(NCc1ccccc1)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CC#N,2,1,8,4.7275839,52.889999,324.46799
NATx,NATx1947,O=C(N)C1CCN(CC1)C(=O)C[C@@H]1CCN(C[C@@H]1CC)C(=O)CCCCC,3,1,10,2.5553999,83.709999,379.54498
NATx,NATx1948,Fc1ccc(cc1)-c1onc(c1)CC1(NCc2cc3OCOc3cc2)COC1,5,1,6,3.57707,65.75,382.39099
NATx,NATx1949,O(C)c1ccc(cc1)CN1CC(N2[C@H](C1)CN(CC2)CC(C)C)(C)C,4,0,5,3.198,18.950001,345.53101
NATx,NATx1950,Fc1ccc(cc1)CNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CC#N,2,1,8,4.866684,52.889999,342.45798
NATx,NATx1951,S(=O)(=O)(C)c1ccc(O[C@@H]2CN(CCOC2)Cc2ccc(N(C)C)cc2)cc1,5,0,6,2.7023001,59.080002,404.53101
NATx,NATx1952,Clc1ccccc1CNC1(COC1)Cc1noc(c1)-c1ccc(OC)cc1,4,1,7,4.3712702,56.52,384.86298
NATx,NATx1953,O(C)c1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)N2CCCCC2)C)c1C)C,2,0,4,4.0654802,29.540001,329.48398
NATx,NATx1954,O=C(N(Cc1cccnc1)C)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CC#N,3,0,8,4.4647841,56.990002,339.483
NATx,NATx1955,O(CCC)c1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)NCCOC)C)c1C)C,3,1,9,3.5957799,47.560001,347.49899
NATx,NATx1956,Fc1ccccc1CNC1(COC1)Cc1noc(c1)-c1ccc(OC)cc1,4,1,7,3.8569701,56.52,368.40799
NATx,NATx1957,o1nc(cc1-c1cc(O)ccc1)CC1(NCc2cc3OCOc3cc2)COC1,6,2,6,3.1435699,85.980003,380.39999
NATx,NATx1958,O(C)c1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)NC2CCCC2)C)c1C)C,2,1,5,4.1117802,38.330002,329.48398
NATx,NATx1959,O(CCN1CCN(CC1)C(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CC#N)C,4,0,9,2.935384,56.57,361.53
NATx,NATx1960,n1c2c(n(C)c1[C@H]1CCN(C1)CCCc1ccccc1)cccc2,2,0,5,4.3545699,21.059999,319.452
NATx,NATx1961,o1nc(cc1-c1ccc(OC)cc1)CC1(NCc2ccccc2O)COC1,5,2,7,3.42347,76.75,366.41699
NATx,NATx1962,o1nc(-c2ccc(OC)cc2)c(C(O)=O)c1[C@H](NC(=O)c1cc2OCOc2cc1)C,7,3,7,3.3636,120.12,410.38199
NATx,NATx1963,Fc1ccc(cc1)-c1onc(c1)CC1(NCc2ccc(OC(F)(F)F)cc2)COC1,4,1,8,4.7469702,56.52,422.37799
NATx,NATx1964,FC(F)(F)Oc1ccc(cc1)CNC1(COC1)Cc1noc(c1)-c1ccccc1,4,1,8,4.6078701,56.52,404.388
NATx,NATx1965,Fc1ccc(cc1)-c1onc(c1)CC1(NCc2cc(OC)ccc2)COC1,4,1,7,3.8569701,56.52,368.40799
NATx,NATx1966,Clc1cc(-n2nc(C)c([C@H]3C[C@H](NC(=O)NC(C)C)C=C3)c2C)ccc1C,2,2,6,4.5706601,58.950001,386.927
NATx,NATx1967,FC(F)(F)c1ccc(cc1)CNC1(COC1)Cc1noc(c1)-c1ccccc1,3,1,7,5.0395699,47.290001,388.38898
NATx,NATx1968,Fc1ccc(OCc2oc(nn2)C[C@@H]2C[C@@H](C(C)C)[C@@H](C=C2C)CO)cc1,4,1,7,4.44347,68.379997,374.45599
NATx,NATx1969,Fc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)Cc1ccc(OC)cc1)C,5,3,8,3.7028699,101.66,398.38998
NATx,NATx1970,FC(F)(F)c1ccc(cc1)CN[C@H](C)c1onc(-c2ccc(OC)cc2)c1C(O)=O,5,3,8,5.5914001,84.589996,420.38699
NATx,NATx1971,o1nc(-c2cc(OC)c(OC)cc2)c(C(=O)N(Cc2cccnc2)C)c1[C@@H](O)C,6,1,8,3.4412,97.919998,397.431
NATx,NATx1972,Fc1ccc(cc1)-c1onc(c1)CC1(NCc2ccc(cc2)C#N)COC1,4,1,7,3.7200539,71.080002,363.392
NATx,NATx1973,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN(CCN(C)C)C)C(=O)C1CCCCC1,5,2,10,2.3896,64.089996,381.561
NATx,NATx1974,o1nc(-c2ccc(OC)cc2)c([C@@H](O)C)c1C(=O)N[C@H](C)c1ccccc1,4,2,7,4.0854998,84.589996,366.41699
NATx,NATx1975,o1nc(cc1-c1cc(O)ccc1)CC1(NCc2cc(OC)ccc2)COC1,5,2,7,3.42347,76.75,366.41699
NATx,NATx1976,o1nc(-c2ccc(OC)cc2)c([C@H](NC(=O)Cc2ccccc2)C)c1C(O)=O,5,3,8,3.5637701,101.66,380.39999
NATx,NATx1977,O(C(=O)c1cc2nc([nH]c2cc1)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CN)C,4,3,6,3.7052701,81,355.48199
NATx,NATx1978,o1nc(cc1-c1ccccc1)CC1(NCc2ccc(cc2)C#N)COC1,4,1,7,3.5809541,71.080002,345.40198
NATx,NATx1979,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN1CCCCC1)C(=O)C1CCCCC1,4,2,7,3.3821001,60.849998,364.53
NATx,NATx1980,O(C)c1ccc(cc1)CN1CC(N2[C@H](C1)CN(CC2)CC1CC1)(C)C,4,0,5,2.9519999,18.950001,343.51498
NATx,NATx1981,s1cccc1CNC(=O)[C@@H](C)[C@H]1Cc2c(CC1)c(cc(OC)c2C)C,2,1,6,4.6972799,38.330002,357.51801
NATx,NATx1982,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN1CCCN(CC1)C(=O)C)C(=O)C(C)(C)C,5,2,8,1.9162,81.160004,395.54401
NATx,NATx1983,o1nc(-c2ccc(OC)cc2)c(C(O)=O)c1[C@H](NCc1ccc(cc1)C#N)C,6,3,8,4.1327839,108.38,377.39999
NATx,NATx1984,o1nc(cc1-c1ccccc1)CC1(NCc2ccc(cc2)C(O)=O)COC1,5,3,7,3.40747,84.589996,364.401
NATx,NATx1985,O(C)c1ccc(cc1)CN1CC(N2[C@@H](CN(CC2)C2CCC2)C1)(C)C,4,0,4,3.0945001,18.950001,343.51498
NATx,NATx1986,o1nc(cc1-c1ccc(OC)cc1)CC1(NCc2ccccc2)COC1,4,1,7,3.71787,56.52,350.418
NATx,NATx1987,Fc1ccc(cc1)CNC1(COC1)Cc1noc(c1)-c1ccc(OC)cc1,4,1,7,3.8569701,56.52,368.40799
NATx,NATx1988,O(C(=O)NC(C)C)[C@H]1C[C@H](C=C1)c1c(n(nc1C)-c1ccccc1C)C,2,1,6,4.3442602,56.150002,353.466
NATx,NATx1989,Fc1ccc(cc1)-c1onc(c1)CC1(NCc2ccc(OC)cc2)COC1,4,1,7,3.8569701,56.52,368.40799
NATx,NATx1990,O=C1N(CC[C@@H]2[C@H](C1)CCN(C2)C(=O)CC(C)(C)C)c1ccccc1,2,0,4,3.7142999,40.619999,342.483
NATx,NATx1991,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN1CCC(CC1)C(=O)N)C(=O)C1CCCC1,5,3,8,1.7034,103.94,393.52798
NATx,NATx1992,o1nc(cc1-c1ncccc1)CC1(NCc2ccc(NC(=O)C)cc2)COC1,5,2,8,3.06267,89.279999,378.43201
NATx,NATx1993,O1CCC(N2CCN3[C@@H](C2)CN(C[C@]3(CO)C)Cc2ccccc2)CC1,5,1,4,1.6848,39.18,359.51401
NATx,NATx1994,o1nc(cc1-c1ccccc1)CC1(NCc2ccc(OC)cc2)COC1,4,1,7,3.71787,56.52,350.418
NATx,NATx1995,O(CC1(C[C@H](O)[C@H](O)C1)CNCc1cc(OC)ccc1)c1ccccc1,5,3,8,2.6322,70.949997,357.44998
NATx,NATx1996,Clc1cc(ccc1)CNCC1(C[C@H](O)[C@H](O)C1)COc1ccc(S(=O)(=O)C)cc1,6,3,8,2.6805,95.860001,439.95999
NATx,NATx1997,o1nc(-c2ccc(OC)cc2)c(C(=O)N[C@H](C)c2ccccc2)c1[C@@H](O)C,4,2,7,4.0854998,84.589996,366.41699
NATx,NATx1998,O=C(N(CC)C(=O)NCCCN(C)C)C[C@@H]1CCN(C[C@@H]1CC)C(=O)NC(C)C,4,2,14,2.3524001,84.989998,411.591
NATx,NATx1999,o1c(nnc1C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CO)-c1ccc(OC)cc1,4,1,6,4.1345701,68.379997,356.466
NATx,NATx2000,Clc1ccccc1CNC1(COC1)Cc1noc(c1)COc1ccccc1,4,1,8,4.54107,56.52,384.86298
NATx,NATx2001,FC(F)(F)c1cc(ccc1)CNCC1(C[C@H](O)[C@H](O)C1)COc1nc(ccc1)C,4,3,8,3.65732,74.610001,410.436
NATx,NATx2002,S(=O)(=O)(C)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNCc2cc(F)c(F)cc2)cc1,6,3,8,2.3053,95.860001,441.495
NATx,NATx2003,FC(F)(F)c1ncc(cc1)[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1NCc1cc2c(nc1)cccc2,5,3,5,3.5940001,78.269997,403.40399
NATx,NATx2004,o1nc(-c2ccc(OC)cc2)c([C@@H](O)C)c1C(=O)N(Cc1ccccc1)C,4,1,7,4.0376,75.800003,366.41699
NATx,NATx2005,O1[C@H](CNC2CCN(CC2)C)[C@H](N(CCc2ccccc2)C)[C@H](O)[C@@H]1CO,6,3,8,0.33386999,68.199997,377.52899
NATx,NATx2006,Fc1ccccc1CNC1(COC1)Cc1noc(c1)COc1ccccc1,4,1,8,4.0267701,56.52,368.40799
NATx,NATx2007,O(C)c1cc(ccc1OC)-c1nc(nc(c1)[C@@H]1[C@@H]2C[C@@H](N(C1)CC2)CN)C,6,1,5,2.60572,73.5,368.48099
NATx,NATx2008,o1nc(-c2ccc(OC)cc2)c(C(=O)N(Cc2ccccc2)C)c1[C@@H](O)C,4,1,7,4.0376,75.800003,366.41699
NATx,NATx2009,O1[C@H](CNC2CCCCC2)[C@H](N(CCc2ccccc2)C)[C@H](O)[C@@H]1CO,5,3,8,1.5723701,64.959999,362.51398
NATx,NATx2010,Clc1ccc(cc1)CNCC1(C[C@H](O)[C@H](O)C1)COc1ccc(S(=O)(=O)C)cc1,6,3,8,2.6805,95.860001,439.95999
NATx,NATx2011,S(=O)(=O)(NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(OCC)=O)c1cc(F)ccc1,3,1,9,3.9117999,72.470001,411.53799
NATx,NATx2012,S=C(N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccccc1[N+](=O)[O-])C)NCC(C)C,2,2,8,3.9295399,119.79,413.54599
NATx,NATx2013,o1nc(cc1COc1ccccc1)CC1(NCc2ccccc2O)COC1,5,2,8,3.5932701,76.75,366.41699
NATx,NATx2014,O[C@H]1[C@H](NCc2cc3c(nc2)cccc3)[C@H](C[C@H]1O)c1ccccc1,4,3,4,2.8687,65.379997,334.41901
NATx,NATx2015,O1CCN(CC1)CCN1CC[C@@H]2[C@H](CC1=O)CCN(C2)C(=O)CC(C)(C)C,4,0,6,1.8419,53.09,379.54498
NATx,NATx2016,Clc1cc(ccc1)CNC1(COC1)Cc1noc(c1)COc1ccccc1,4,1,8,4.54107,56.52,384.86298
NATx,NATx2017,S(=O)(=O)(C)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNCc2ccc(F)cc2)cc1,6,3,8,2.1661999,95.860001,423.505
NATx,NATx2018,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN1CCN(CC1)C(=O)C)C(=O)C1CCCC1,5,2,8,1.6702,81.160004,393.52798
NATx,NATx2019,OC[C@H]1N(c2nc(ccc2CN(CC1)C1Cc2c(C1)cccc2)C)C,3,1,2,2.82656,39.599998,337.46698
NATx,NATx2020,FC(F)(F)c1ccc(-n2nc(C)c([C@H]3C[C@H](NC(=O)NC(C)C)C=C3)c2C)cc1,2,2,7,4.9391398,58.950001,406.452
NATx,NATx2021,OC[C@H]1N(c2nc(ccc2CN(CC1)CCCc1ccccc1)C)C,3,1,5,3.29199,39.599998,339.483
NATx,NATx2022,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN1CCN(CC1)C(=O)C)C(=O)CC(C)(C)C,5,2,9,1.9162,81.160004,395.54401
NATx,NATx2023,O=C1N(C[C@H](NC(=O)NC2CCCC2)CCC[C@H](C1)C(=O)N1CCN(CC1)C)C,4,2,6,1.0194,84.989998,407.55899
NATx,NATx2024,S(=O)(=O)(NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)Cc1nc2c(n1C)cccc2)C,3,1,6,3.8787701,63.990002,389.564
NATx,NATx2025,OC(=O)C1CCN(CC1)CC[C@H]1CN(CC[C@H]1CC(O)=O)C(=O)CC(C)(C)C,6,4,9,2.5487001,98.150002,396.52798
NATx,NATx2026,O(C)c1ccc(-n2nc(C)c([C@@H]3C[C@H](OC(=O)NC(C)C)C=C3)c2C)cc1,3,1,7,4.0444398,65.379997,369.465
NATx,NATx2027,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)Cc2ncccc2)C1)(C)C)c1ccccc1,5,0,4,2.3173001,56.75,400.547
NATx,NATx2028,o1nc(-c2ccccc2)c(C(O)=O)c1[C@H](NC(=O)Nc1cc(OC)cc(OC)c1)C,6,4,9,4.0352001,122.92,411.414
NATx,NATx2029,O[C@@H]1CCC2[C@@](CO)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC(=O)N(CC=C)CC=C,4,3,8,2.1238,81,365.51398
NATx,NATx2030,S(=O)(=O)(NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(OCC)=O)c1ccccc1,3,1,9,3.7727001,72.470001,393.548
NATx,NATx2031,o1nc(-c2ccccc2)c(C(=O)N2CCc3c(C2)cccc3)c1[C@@H](O)C,3,1,4,3.9552701,66.57,348.40198
NATx,NATx2032,Clc1ccc(cc1)CNC1(COC1)Cc1noc(c1)COc1ccccc1,4,1,8,4.54107,56.52,384.86298
NATx,NATx2033,o1nc(cc1-c1ncccc1)CC1(NCc2c3c([nH]c2)cccc3)COC1,4,2,6,3.5855701,75.970001,360.41699
NATx,NATx2034,O1C[C@H](Oc2ccccc2)CN(CC1)Cc1c2c(n(c1)C)cccc2,3,0,4,4.0837002,26.629999,336.435
NATx,NATx2035,n1c2c(n(C)c1[C@H]1CCN(C1)Cc1ccc(N(C)C)cc1)cccc2,2,0,4,4.2543998,24.299999,334.46698
NATx,NATx2036,Fc1ccc(N2CCN(CC2)CC[C@H]2CN(CC[C@H]2CC(O)=O)C(=O)C)cc1,4,2,7,2.2971001,64.089996,391.487
NATx,NATx2037,o1nc(-c2ccc(OC)cc2)c(C(=O)N(CCc2ncccc2)C)c1[C@@H](O)C,5,1,8,3.2086699,88.690002,381.43198
NATx,NATx2038,OC(=O)C1CCN(CC1)CC[C@H]1CN(CC[C@H]1CC(O)=O)C(=O)C1CCCC1,6,4,8,2.3027,98.150002,394.51199
NATx,NATx2039,O[C@@H]1[C@@H]2[C@H](C)[C@@H](NC(=O)C)CC[C@@]2(CC[C@@H]1[C@@H](C(=O)NC(C)(C)C)C)C,3,3,6,2.8652,78.43,366.54599
NATx,NATx2040,o1nc(cc1-c1ccc(cc1)C(C)(C)C)C[C@H]1CNCC[C@H]1CC(O)=O,4,3,6,3.8819699,75.360001,356.466
NATx,NATx2041,O(C(=O)C1CCN(CC1)C(=O)C[C@@H]1CCN(C[C@@H]1CC)C(=O)C(C)(C)C)C,3,0,8,2.7089,66.919998,380.52899
NATx,NATx2042,O=C1N(C[C@H](NC(=O)C2CCCC2)CCC[C@H](C1)C(=O)N1CCN(CC1)C)C,4,1,5,1.084,72.959999,392.54401
NATx,NATx2043,Fc1ccc(cc1)CNC1(COC1)Cc1noc(c1)COc1ccccc1,4,1,8,4.0267701,56.52,368.40799
NATx,NATx2044,o1cccc1CNC(=O)[C@@H](C)[C@H]1Cc2c(CC1)c(cc(OC)c2C)C,2,1,6,4.2287798,51.470001,341.45099
NATx,NATx2045,Clc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)N1CCc2c(C1)cccc2,3,1,4,4.6086702,66.57,382.84698
NATx,NATx2046,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN1CCN(CC1)c1ccccc1)C(=O)C,4,2,7,2.158,64.089996,373.49698
NATx,NATx2047,O=C(Nc1ncccc1)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)NCC,3,3,10,3.5839,83.120003,372.513
NATx,NATx2048,Fc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)N1CCc2c(C1)cccc2,3,1,4,4.0943699,66.57,366.392
NATx,NATx2049,O(C)c1cc2nc([nH]c2cc1)[C@H]1CCN(C1)CCCc1ccccc1,4,2,6,3.9935701,41.150002,335.45099
NATx,NATx2050,S(=O)(=O)(NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(O)=O)c1ccc(NC(=O)C)cc1,5,4,9,3.2526,112.57,422.54599
NATx,NATx2051,O=C(N1CCN(CC1)C(=O)C)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)C,3,1,8,2.0579,69.720001,377.52899
NATx,NATx2052,O1[C@@H]2O[C@H](C1)[C@@H](NCc1cc3c(nc1)cccc3)[C@H](O)[C@@H]2N(CCN(C)C)C,7,2,7,0.93739998,70.089996,386.496
NATx,NATx2053,O(CC1(C[C@H](O)[C@H](O)C1)CNC(=O)c1cc(OC)ccc1)c1ccccc1,5,3,8,2.006,88.019997,371.43298
NATx,NATx2054,O[C@@H]1[C@H]2[C@H](C)[C@@H](NC(=O)NCC)CC[C@@]2(CCC1[C@@H](C(=O)NC1CC1)C)C,3,4,8,2.4121001,90.459999,379.54498
NATx,NATx2055,S(=O)(=O)(C)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNC(=O)c2cc(F)ccc2)cc1,6,3,8,1.54,112.93,437.48801
NATx,NATx2056,O1[C@@H]2[C@H]3[C@H](C)[C@@H](NC(=O)CC(C)(C)C)CC[C@@]3(CC[C@H]2[C@H](C)C1=O)C,2,1,4,3.9312999,55.400002,349.51498
NATx,NATx2057,o1nc(-c2ccc(OC)cc2)c([C@@H](O)C)c1C(=O)N(CCc1ncccc1)C,5,1,8,3.2086699,88.690002,381.43198
NATx,NATx2058,[nH]1c2c(nc1[C@H]1CCN(C1)Cc1ccc(N(C)C)cc1)cc(cc2)C,3,2,4,4.1932201,35.16,334.46698
NATx,NATx2059,O1C[C@@H](n2c(nc3cc(ccc23)C(OC)=O)C1)CNCc1cc2OCOc2cc1,6,1,6,3.0409999,83.839996,395.41498
NATx,NATx2060,O1[C@@H]2O[C@H](C1)[C@@H](NCc1cc3c(nc1)cccc3)[C@H](O)[C@@H]2N1CCN(CC1)C,7,2,4,0.69139999,70.089996,384.47998
NATx,NATx2061,FC(F)(F)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNC(=O)c2cc(OC)ccc2)nc1,5,3,9,2.7313001,100.91,440.418
NATx,NATx2062,Clc1cc(C)c(-n2nc(C)c([C@H]3C[C@H](NC(=O)CCC(O)=O)C=C3)c2C)cc1,4,3,7,3.8440599,84.220001,401.89398
NATx,NATx2063,Fc1cc2[nH]c(nc2cc1)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)C,3,3,6,4.2351699,57.779999,357.47299
NATx,NATx2064,O1C[C@H](Oc2ccc(OC)cc2)CN(CC1)Cc1c2c([nH]c1)cccc2,4,1,5,3.7227001,46.720001,352.43399
NATx,NATx2065,O(C)c1cc(ccc1)C(=O)NCC1(C[C@H](O)[C@H](O)C1)COc1nc(ccc1)C,5,3,8,1.70942,100.91,386.448
NATx,NATx2066,FC(F)(F)c1cc2[nH]c(nc2cc1)[C@H]1CCN(C1)Cc1ccc(N(C)C)cc1,3,2,5,5.2150998,35.16,388.43698
NATx,NATx2067,o1nc(-c2ccc(OC)cc2)c(C(O)=O)c1[C@H](NC(=O)c1[nH]c2c(n1)cccc2)C,7,5,7,3.5112,130.34,406.39798
NATx,NATx2068,[nH]1c2cc(ccc2nc1[C@H]1CCN(C1)Cc1ccc(N(C)C)cc1)C#N,4,2,5,3.756484,58.950001,345.44998
NATx,NATx2069,OC[C@H]1N(c2c(nccc2)CN(CC1)Cc1c2c(n(c1)C)cccc2)C,3,1,3,3.6682999,44.529999,350.466
NATx,NATx2070,S(=O)(=O)(N[C@@H]1[C@H]2OC[C@@H](OCc3ccccc3)[C@H]2OC1)c1cc(OC)ccc1OC,6,1,8,2.0000999,92.32,435.49698
NATx,NATx2071,S(=O)(=O)(C)c1ccc(cc1)CNC[C@@H]1n2c(nc3cc(ccc23)C(OC)=O)COC1,6,1,7,2.7158,99.519997,429.49698
NATx,NATx2072,O1[C@@H]2O[C@H](C1)[C@@H](NCc1cc3c(nc1)cccc3)[C@H](O)[C@@H]2N1CCCCC1,6,2,4,1.9299001,66.849998,369.465
NATx,NATx2073,O1CCN(CC1)CCNC(=O)C[C@@H]1CCN(C[C@@H]1CC)C(=O)CCCCC,4,1,12,2.2799001,61.880001,381.561
NATx,NATx2074,Fc1ccc(cc1)-c1noc([C@H](NC(=O)Cc2cc(OC)ccc2)C)c1C(O)=O,5,3,8,3.7028699,101.66,398.38998
NATx,NATx2075,Brc1cc(-n2nc(C)c([C@H]3C[C@H](NC(=O)c4sccc4)C=C3)c2C)ccc1,2,1,5,5.1552401,46.919998,442.38098
NATx,NATx2076,OC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)NCc1ccc(cc1)C#N,3,2,8,3.6778841,73.120003,340.46698
NATx,NATx2077,o1nc(cc1C)Cn1c2c3c(ccc2)[C@@H](N[C@@H](Cc3c1)C(O)=O)CC(C)C,4,3,5,4.0339899,80.290001,367.44901
NATx,NATx2078,O=C1N2C([C@@H]3C[C@@H](CN(C3)C(=O)C3CC3)C2)=C(C=C1)c1ccccc1,2,0,3,2.6844001,40.619999,334.41901
NATx,NATx2079,S(=O)(=O)(C)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNC(=O)c2ccc(F)cc2)cc1,6,3,8,1.54,112.93,437.48801
NATx,NATx2080,Clc1ccc(cc1)-c1noc(C(=O)N2CCc3c(C2)cccc3)c1[C@@H](O)C,3,1,4,4.6086702,66.57,382.84698
NATx,NATx2081,FC(F)(F)c1ccc(cc1)CNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CO,2,2,8,5.1364999,49.330002,383.45398
NATx,NATx2082,o1nc(-c2ccc(OC)cc2)c([C@H](NC(=O)COc2ccccc2)C)c1C(O)=O,6,3,9,3.4001,110.89,396.39899
NATx,NATx2083,Fc1cc2nc3n(c2cc1)[C@H](COC3)CNCc1cc2c(nc1)cccc2,4,1,4,4.2129998,51.970001,362.40799
NATx,NATx2084,OC[C@H]1N(c2nc(ccc2CN(CC1)Cc1c2c([nH]c1)cccc2)C)C,3,2,3,3.60712,55.389999,350.466
NATx,NATx2085,Fc1cc2nc3n(c2cc1)[C@H](COC3)CNCc1c2c(ncc1)cccc2,4,1,4,4.2129998,51.970001,362.40799
NATx,NATx2086,s1cccc1-c1noc([C@@H](O)C)c1C(=O)N1CCc2cc(OC)c(OC)cc2C1,5,1,6,4.0339699,85.029999,414.48199
NATx,NATx2087,Fc1ccc(cc1)-c1noc([C@H](NC(=O)Cc2ccc(OC)cc2)C)c1C(O)=O,5,3,8,3.7028699,101.66,398.38998
NATx,NATx2088,O1C[C@@H](n2c(nc3c2cc(OC)cc3)C1)CNCc1nc2c(n1C)cccc2,5,1,5,3.7802,66.129997,377.448
NATx,NATx2089,O(C)c1cc(O)c(cc1)CN1C[C@H](CC)[C@@H](CC1)CC(=O)N(CCC#N)C,5,1,10,3.2774839,76.800003,373.49698
NATx,NATx2090,s1cc(nc1CN(CC#C)C)C1(O)CCN(CC1)Cc1ccccc1C(F)(F)F,4,1,8,4.8663082,39.599998,423.50299
NATx,NATx2091,O(C)c1cc2c(cc1OC)CCN=C2C[C@H]1CN(CC[C@H]1CC(O)=O)C(=O)C,6,2,7,2.39837,88.43,388.46399
NATx,NATx2092,Fc1ccc(cc1)-c1noc(C(=O)N2CCc3c(C2)cccc3)c1[C@@H](O)C,3,1,4,4.0943699,66.57,366.392
NATx,NATx2093,O=C(N1CCN(CC1)C)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)NCC,3,2,9,2.3241999,64.68,378.561
NATx,NATx2094,Brc1cc(-n2nc(C)c([C@H]3C[C@H](NC(=O)CCCC(O)=O)C=C3)c2C)ccc1,4,3,8,4.0348401,84.220001,446.345
NATx,NATx2095,FC(F)(F)c1ccc(cc1)CNC[C@@H]1n2c(nc3cc(ccc23)C(OC)=O)COC1,4,1,7,4.6426001,65.379997,419.40298
NATx,NATx2096,O1[C@@H]2O[C@H](C1)[C@@H](NCc1ccccc1)[C@H](O)[C@@H]2N(CCc1ncccc1)C,6,2,7,1.46527,66.849998,369.465
NATx,NATx2097,[nH]1c2c(nc1[C@H]1CCN(C1)Cc1c3c(n(c1)C)cccc3)cccc2,3,2,3,4.6697001,36.849998,330.435
NATx,NATx2098,FC(F)(F)Oc1ccc(cc1)CN1Cc2cc(OC)ccc2N2[C@@H](CC1)COC2=O,4,0,5,4.8576999,51.240002,422.40298
NATx,NATx2099,O=C(N)c1c2[nH]c(nc2ccc1)[C@H]1CCN(C1)Cc1ccc(N(C)C)cc1,4,3,5,2.9837,78.25,363.465
NATx,NATx2100,O=C(N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)Cc1ccccc1)C)NC(C)C,2,2,7,3.93434,58.950001,352.48199
NATx,NATx2101,o1nc(-c2ccc(OC)cc2)c(C(O)=O)c1[C@H](NC(=O)Cc1ccccc1)C,5,3,8,3.5637701,101.66,380.39999
NATx,NATx2102,O=C(NCc1ccccc1)N1CC(N2[C@@H](CN(CC2)CC(C)C)C1)(C)C,3,1,6,2.8989999,38.82,358.53
NATx,NATx2103,O1C[C@H]2N(c3c(cc(OC)cc3)CN(CC2)Cc2ccccc2OC)C1=O,4,0,4,3.9677,51.240002,368.43298
NATx,NATx2104,FC(F)(F)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNC(=O)c2ccc(OC)cc2)nc1,5,3,9,2.7313001,100.91,440.418
NATx,NATx2105,s1cc(nc1CN(CC)CC)C1(O)CCN(CC1)Cc1ccccc1C(F)(F)F,4,1,8,5.6430998,39.599998,427.535
NATx,NATx2106,o1nc(cc1-c1ccc(OC)cc1)CC1(NCc2ccccc2OC)COC1,5,1,8,3.72647,65.75,380.444
NATx,NATx2107,FC(F)(F)c1ccc(cc1)CNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CC#N,2,1,9,6.0578842,52.889999,392.465
NATx,NATx2108,O(CCOC)c1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)NC(C)(C)C)C)c1C)C,3,1,8,3.9842801,47.560001,361.526
NATx,NATx2109,o1nc(cc1-c1ccc(OC)cc1)CC1(NCc2ccc(OC)cc2O)COC1,6,2,8,3.43207,85.980003,396.44299
NATx,NATx2110,O=C(N(CCc1ncccc1)C)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CC#N,3,0,9,4.2408538,56.990002,353.50998
NATx,NATx2111,O=C(N1CCN(CC1)c1nccnc1)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CC#N,4,0,7,3.2835841,73.120003,381.52399
NATx,NATx2112,O=C(N1CCN(CC1)c1ncccn1)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CC#N,4,0,7,3.2835841,73.120003,381.52399
NATx,NATx2113,o1nc(cc1-c1ccc(OC)cc1)CC1(NCc2cc3OCOc3cc2)COC1,6,1,7,3.4465699,74.980003,394.427
NATx,NATx2114,O=C(N1C[C@H](CC)[C@@H](CC1)CC(=O)N(CC)C(=O)NCCCN(C)C)C(C)(C)C,4,1,13,2.8071001,72.959999,410.603
NATx,NATx2115,OC[C@H]1N(c2nc(ccc2CN(CC1)Cc1cc2c(nc1)cccc2)C)C,4,1,3,3.6740201,52.490002,362.47699
NATx,NATx2116,OC[C@]1(N2[C@H](CN(C1)Cc1ccccc1)CN(CC2)Cc1cccnc1)C,5,1,5,2.3673999,42.84,366.509
NATx,NATx2117,OC[C@]1(N2[C@H](CN(C1)Cc1ccccc1)CN(CC2)Cc1ncccc1)C,5,1,5,2.3673999,42.84,366.509
NATx,NATx2118,[nH]1c2c(nc1C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CN(C)C)cccc2C,3,2,5,4.8299899,31.92,339.52701
NATx,NATx2119,o1nc(cc1COc1ccccc1)CC1(NCc2c3OCOc3ccc2)COC1,6,1,8,3.61637,74.980003,394.427
NATx,NATx2120,FC(F)(F)Oc1ccc(cc1)CNC1(COC1)Cc1noc(c1)-c1ccc(OC)cc1,5,1,9,4.6164699,65.75,434.414
NATx,NATx2121,o1nc(-c2ccccc2)c(C(O)=O)c1[C@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)C,7,3,9,3.6521001,120.12,426.42499
NATx,NATx2122,S=C(Nc1ccccc1)N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ncccc1)C,3,2,6,4.2828398,86.860001,389.52701
NATx,NATx2123,o1nc(-c2cc(OC)c(OC)cc2)c(C(=O)N[C@H](C)c2ccccc2)c1[C@@H](O)C,5,2,8,4.0941,93.82,396.44299
NATx,NATx2124,O(C)c1ccc(cc1)CNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CC#N,3,1,9,4.7361841,62.119999,354.49399
NATx,NATx2125,o1nc(cc1-c1ccc(OC)cc1)CC1(NCc2cc(OC)ccc2)COC1,5,1,8,3.72647,65.75,380.444
NATx,NATx2126,o1nc(cc1-c1ncccc1)CC1(NCc2cc3c(nc2)cccc3)COC1,5,1,6,3.6524701,73.07,372.42798
NATx,NATx2127,n1c2c(n(C)c1[C@H]1CCN(C1)Cc1cc3c(nc1)cccc3)cccc2,3,0,3,4.7365999,33.950001,342.44598
NATx,NATx2128,o1nc(-c2cc(OC)c(OC)cc2)c(C(=O)N(Cc2ccccc2)C)c1[C@@H](O)C,5,1,8,4.0461998,85.029999,396.44299
NATx,NATx2129,OC[C@H]1N(c2nc(ccc2CN(CC1)Cc1ccc(cc1)C(C)C)C)C,3,1,4,4.2492199,39.599998,353.50998
NATx,NATx2130,o1nc(cc1-c1ccc(OC)cc1)CC1(NCc2ccc(cc2)C#N)COC1,5,1,8,3.5895541,80.309998,375.42798
NATx,NATx2131,o1nc(cc1COc1ccccc1)CC1(NCc2ccccc2OC)COC1,5,1,9,3.89627,65.75,380.444
NATx,NATx2132,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN1CCC(CC1)C(=O)N)C(=O)C1CCCCC1,5,3,8,2.0934999,103.94,407.55499
NATx,NATx2133,S1CCN(CC1)C(=O)[C@@H](C)[C@H]1Cc2c(CC1)c(cc(OCCOC)c2C)C,3,0,7,3.64498,38.77,391.57599
NATx,NATx2134,Fc1ccc(cc1)-c1onc(c1)CC1(NCc2ccc(N(C)C)cc2)COC1,3,1,7,3.9143701,50.529999,381.45099
NATx,NATx2135,o1nc(cc1-c1ccc(OC)cc1)CC1(NCc2ccc(OC)cc2)COC1,5,1,8,3.72647,65.75,380.444
NATx,NATx2136,O=C(N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(cc1)C(C)(C)C)C)C,2,1,5,4.3348398,46.919998,351.49399
NATx,NATx2137,o1nc(cc1COc1ccccc1)CC1(NCc2ccc(OC)cc2O)COC1,6,2,9,3.6018701,85.980003,396.44299
NATx,NATx2138,o1nc(cc1COc1ccccc1)CC1(NCc2cc3OCOc3cc2)COC1,6,1,8,3.61637,74.980003,394.427
NATx,NATx2139,o1nc(-c2cc(OC)c(OC)cc2)c(C(=O)N(CCc2ncccc2)C)c1[C@@H](O)C,6,1,9,3.2172699,97.919998,411.45798
NATx,NATx2140,o1nc(cc1-c1ccccc1)CC1(NCc2ccc(N(C)C)cc2)COC1,3,1,7,3.77527,50.529999,363.461
NATx,NATx2141,S(=O)(=O)(C)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNCc2cc(ccc2)C(F)(F)F)cc1,6,3,9,3.3573999,95.860001,473.51199
NATx,NATx2142,OC[C@]1(N2[C@@H](CN(CC2)C2CCCCC2)CN(C1)Cc1ccccc1)C,4,1,4,2.8385,29.950001,357.54199
NATx,NATx2143,S(=O)(=O)(C)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNCc2cc(OC)ccc2)cc1,7,3,9,2.0357001,105.09,435.54099
NATx,NATx2144,O1CCN(CC1)C(=O)[C@@H](C)[C@H]1Cc2c(CC1)c(cc(OCCOC)c2C)C,4,0,7,2.92838,48,375.509
NATx,NATx2145,o1nc(-c2cccnc2)c(C(=O)N2CCc3cc(OC)c(OC)cc3C2)c1[C@@H](O)C,6,1,6,3.36747,97.919998,409.44199
NATx,NATx2146,O1CCC(N2CCN3[C@@H](C2)CN(CC3(C)C)Cc2ccc(OC)cc2)CC1,5,0,4,2.721,28.18,373.54099
NATx,NATx2147,OC(=O)[C@H]1N[C@H](c2c3c(C1)cn(c3ccc2)Cc1ccncc1)CC(C)C,4,3,5,4.1325698,67.150002,363.461
NATx,NATx2148,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN1CCCN(CC1)C(=O)C)C(=O)C1CCCC1,5,2,8,2.0603001,81.160004,407.55499
NATx,NATx2149,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN1CCCN(CC1)C(=O)C)C(=O)CC(C)(C)C,5,2,9,2.3062999,81.160004,409.57098
NATx,NATx2150,s1cccc1C1=CC=C2N(C[C@H]3C[C@@H]2CN(C3)CC2CCCCC2)C1=O,2,0,3,4.3895998,23.549999,368.54498
NATx,NATx2151,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN1CCN(CC1)C(=O)C)C(=O)C1CCCCC1,5,2,8,2.0603001,81.160004,407.55499
NATx,NATx2152,O(C)c1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)N2CCN(CC2)CCO)C)c1C)C,4,1,6,2.1894801,53.009998,374.52499
NATx,NATx2153,Fc1ccc(cc1)-c1noc(C(O)=O)c1[C@H](NC(=O)c1nn(nc1C)-c1ccccc1)C,6,3,7,3.65452,123.14,435.41498
NATx,NATx2154,O=C(N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(cc1)C(C)C)C)NCC,2,2,7,4.34374,58.950001,366.509
NATx,NATx2155,O1[C@@H]2O[C@H](C1)[C@@H](N(CC1CC1)CC1CC1)[C@H](O)[C@@H]2N(CCc1ncccc1)C,6,1,9,1.53107,58.060001,387.52399
NATx,NATx2156,S(=O)(=O)(C)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNCc2ccc(OC)cc2)cc1,7,3,9,2.0357001,105.09,435.54099
NATx,NATx2157,o1nc(cc1COc1ccccc1)CC1(NCc2cc(OC)ccc2)COC1,5,1,9,3.89627,65.75,380.444
NATx,NATx2158,O1CCN(CC1)C(=O)[C@@H](C)[C@H]1Cc2c(CC1)c(cc(OCCC)c2C)C,3,0,6,3.6919799,38.77,359.50998
NATx,NATx2159,O1C[C@H](Oc2nccnc2)CN(CC1)Cc1ccc(cc1)-c1ccccc1,4,0,5,3.6898,47.48,361.44498
NATx,NATx2160,S(=O)(=O)(N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccccc1[N+](=O)[O-])C)c1ccccc1,3,1,6,3.78794,109.81,438.508
NATx,NATx2161,O1CC(=O)N[C@H](C1)[C@H](O)c1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1,4,3,6,2.8803,87.660004,382.45999
NATx,NATx2162,O1[C@@H]2O[C@H](C1)[C@@H](NCC(C)C)[C@H](O)[C@@H]2N1CCC(CC1)Cc1ccccc1,5,2,6,2.03987,53.959999,374.52499
NATx,NATx2163,[nH]1c2c(nc1[C@H]1CCN(C1)Cc1c3c(n(c1)C)cccc3)cc(cc2)C,3,2,3,4.9781199,36.849998,344.46201
NATx,NATx2164,O1CC(=O)N[C@H](CO)[C@H]1c1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1,4,3,6,2.8803,87.660004,382.45999
NATx,NATx2165,Fc1ccc(cc1)-c1noc([C@H](NC(=O)Nc2cc(ccc2)-c2nc(on2)C)C)c1C(O)=O,6,4,8,4.5155201,143.38,451.414
NATx,NATx2166,OC[C@@H]1N2C[C@@H]([C@H](C1)CC2)c1nc(nc(c1)C(CC)CC)-c1ccncc1,5,1,6,3.6122999,62.139999,366.509
NATx,NATx2167,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)Cc2ccc(F)cc2)C1)(C)C)c1ccccc1,4,0,4,3.0613999,43.860001,417.54898
NATx,NATx2168,o1nc(cc1COc1ccccc1)CC1(NCc2ccc(cc2)C(O)=O)COC1,6,3,9,3.58587,93.82,394.427
NATx,NATx2169,O=C(N1CC(N2[C@H](C1)CN(CC2)Cc1cccnc1)(C)C)c1ccccc1,4,0,4,2.7688,39.68,364.49298
NATx,NATx2170,S(=O)(=O)(C)c1ccc(O[C@@H]2CN(CCOC2)Cc2c3c(n(c2)C)cccc3)cc1,5,0,5,3.4872,60.77,414.526
NATx,NATx2171,o1nc(cc1COc1ccccc1)CC1(NCc2ccc(cc2)C#N)COC1,5,1,9,3.7593541,80.309998,375.42798
NATx,NATx2172,O1C[C@@H](n2c(nc3c2cc(OC)cc3)C1)CNCc1cc2c(nc1)cccc2,5,1,5,4.0825,61.200001,374.444
NATx,NATx2173,o1c(nnc1C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CO)-c1ccc(N(C)C)cc1,3,1,6,4.1919699,62.389999,369.509
NATx,NATx2174,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C(=O)c2ccccc2F)C1)(C)C)c1ccccc1,4,0,4,2.4352,60.93,431.53198
NATx,NATx2175,o1nc(cc1COc1ccccc1)CC1(NCc2ccc(OC)cc2)COC1,5,1,9,3.89627,65.75,380.444
NATx,NATx2176,O1C[C@@H](n2c(nc3cc(OC)ccc23)C1)CNCc1cc2c(nc1)cccc2,5,1,5,4.0825,61.200001,374.444
NATx,NATx2177,Brc1cc(-n2nc(C)c([C@H]3C[C@H](NS(=O)(=O)c4ccccc4)C=C3)c2C)ccc1,3,1,5,4.64224,63.990002,472.40698
NATx,NATx2178,S(=O)(=O)(NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(OCC)=O)c1ccc(OC)cc1,4,1,10,3.7813001,81.699997,423.57401
NATx,NATx2179,O1[C@@H]2O[C@H](C1)[C@@H](NCc1ccc(cc1)-c1ccccc1)[C@H](O)[C@@H]2NCCOC,6,3,8,1.7988,71.980003,384.47598
NATx,NATx2180,o1nc(-c2ccc(OC)cc2)c(C(=O)N2CCc3c(C2)cccc3)c1[C@@H](O)C,4,1,5,3.96387,75.800003,378.42798
NATx,NATx2181,OC[C@H]1N(c2nc(ccc2CN(CC1)Cc1c2c(n(c1)C)cccc2)C)C,3,1,3,3.9767201,44.529999,364.49298
NATx,NATx2182,O=C(N1CC(N2[C@H](C1)CN(CC2)Cc1ncccc1)(C)C)c1ccccc1,4,0,4,2.7688,39.68,364.49298
NATx,NATx2183,S(=O)(=O)(C)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNC(=O)c2cc(OC)ccc2)cc1,7,3,9,1.4095,122.16,449.52399
NATx,NATx2184,Clc1cc(C)c(-n2nc(C)c([C@H]3C[C@H](NC(=O)CCCC(O)=O)C=C3)c2C)cc1,4,3,8,4.2341599,84.220001,415.92099
NATx,NATx2185,FC(F)(F)c1cc(N2CCN(CC2)CC[C@H]2CN(CC[C@H]2CC(O)=O)C(=O)C)ccc1,4,2,8,3.4883001,64.089996,441.49399
NATx,NATx2186,Clc1cc(-n2nc(C)c([C@H]3C[C@H](NC(=O)c4sccc4)C=C3)c2C)ccc1C,2,1,5,5.3545599,46.919998,411.957
NATx,NATx2187,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)Cc2ccccc2O)C1)(C)C)c1ccccc1,5,1,4,2.6278999,64.089996,415.55798
NATx,NATx2188,s1cccc1C=1C=CC(=O)N2C=1[C@@H]1C[C@@H](CN(C1)C(=O)C1CCCCC1)C2,2,0,3,3.9161999,40.619999,382.52798
NATx,NATx2189,Clc1ccc(cc1)C(=O)N1CC(N2[C@H](C1)CN(CC2)Cc1cccnc1)(C)C,4,0,4,3.4222,39.68,398.93799
NATx,NATx2190,O(C)c1ccc(cc1)[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1NCc1cc2c(nc1)cccc2,5,3,5,2.8773,74.610001,364.44498
NATx,NATx2191,O[C@@H]1[C@@H]2[C@H](C)[C@@H](NC(=O)C3CC3)CC[C@@]2(CC[C@@H]1[C@@H](C(=O)NC1CC1)C)C,3,3,7,2.6192,78.43,376.54099
NATx,NATx2192,O1[C@@H]2[C@H]3[C@H](C)[C@@H](NC(=O)C4CCCCC4)CC[C@@]3(CC[C@H]2[C@H](C)C1=O)C,2,1,3,4.0753999,55.400002,361.526
NATx,NATx2193,O=C(N1CCN2[C@@H](C1)CN(CC2(C)C)C(=O)NCc1ccccc1)C(C)(C)C,3,1,6,2.8157001,55.889999,386.53998
NATx,NATx2194,O(C)c1c(OC)cc(cc1OC)CN1C[C@H](CC1)c1[nH]c2c(n1)cc(OC)cc2,7,2,7,3.8532,68.839996,397.47501
NATx,NATx2195,S(=O)(=O)(C)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNC(=O)c2ccc(cc2)C#N)cc1,7,3,9,1.272584,136.72,444.508
NATx,NATx2196,Clc1cc(ccc1)CNC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N(CCc1ccccc1)C,5,3,9,2.3596699,64.959999,404.93799
NATx,NATx2197,S(=O)(=O)(C)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNC(=O)c2ccc(OC)cc2)cc1,7,3,9,1.4095,122.16,449.52399
NATx,NATx2198,Fc1ccccc1C(=O)N1CC(N2[C@H](C1)CN(CC2)Cc1cccnc1)(C)C,4,0,4,2.9079001,39.68,382.483
NATx,NATx2199,[nH]1c2ncccc2nc1C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNCC1CC1,4,4,7,4.3545699,53.599998,352.526
NATx,NATx2200,Clc1ccc(cc1)C(=O)N1CC(N2[C@H](C1)CN(CC2)Cc1ncccc1)(C)C,4,0,4,3.4222,39.68,398.93799
NATx,NATx2201,O[C@@H]1[C@@H]2[C@H](C)[C@@H](NC(=O)C3CC3)CC[C@@]2(CC[C@@H]1[C@@H](C(=O)NC(C)C)C)C,3,3,7,2.8652,78.43,378.55701
NATx,NATx2202,[nH]1c2c(nc1C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNCC1CC1)ccnc2,4,3,7,4.3545699,53.599998,352.526
NATx,NATx2203,O[C@]1(CC[C@]2([C@@H](C1)C(C[C@@H]2NC1CCC1)(C)C)CCC(=O)NCCOC)C,4,3,9,3.0072999,70.589996,380.573
NATx,NATx2204,S(=O)(=O)(N1C[C@H](CC2=NCCc3c2cc(cc3)C(C)(C)C)[C@@H](CC1)CC(O)=O)C,5,2,6,3.0917699,87.040001,420.57401
NATx,NATx2205,O=C(NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)Cc1[nH]c2cc(ccc2n1)C)C,3,3,6,4.40449,57.779999,353.50998
NATx,NATx2206,O=C(N1CCN(CC1)C(=O)C)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)NCC,3,2,10,2.2409,81.75,406.57098
NATx,NATx2207,FC(F)(F)c1cc(N2CCN(CC2)[C@@H]2[C@H](O)[C@@H](O[C@@H]2CNC2CCOCC2)CO)ccc1,6,3,7,1.3967,77.43,459.509
NATx,NATx2208,o1nc(-c2ccc(OC)cc2)c([C@@H](O)C)c1C(=O)N1CCc2c(C1)cccc2,4,1,5,3.96387,75.800003,378.42798
NATx,NATx2209,O1[C@H](CNC2CCOCC2)[C@H](N2CCN(CC2)c2ccccc2OC)[C@H](O)[C@@H]1CO,7,3,7,0.075000003,86.660004,421.53799
NATx,NATx2210,O=C1N2C([C@@H]3C[C@@H](CN(C3)C(=O)C3CCCCC3)C2)=C(C=C1)c1cncnc1,4,0,3,2.6447001,66.400002,378.47598
NATx,NATx2211,O(CCOC)c1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)Nc2ncccc2)C)c1C)C,4,1,8,4.1032801,60.450001,382.504
NATx,NATx2212,O1[C@@H]2[C@H](CC1=O)[C@]1([C@H](CC2)[C@@]2([C@H](O[C@@H](OC2)Cc2ccccc2)CC1)C)C,3,0,2,4.11867,44.759998,370.48898
NATx,NATx2213,Clc1cc(ccc1)CN[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccccc1[N+](=O)[O-])C,2,1,6,5.5190401,75.669998,422.91599
NATx,NATx2214,Clc1cc(-n2nc(C)c([C@H]3C[C@H](NCc4ncccc4)C=C3)c2C)ccc1C,3,1,5,5.31426,42.740002,392.93399
NATx,NATx2215,O=C(N1CCN(CC1)c1ncccc1)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CC#N,3,0,7,3.8885839,60.23,380.53598
NATx,NATx2216,O(C)c1ccc(cc1)CN1CC(N2[C@H](C1)CN(CC2)Cc1cccnc1)(C)C,5,0,5,3.4036,31.84,380.53598
NATx,NATx2217,Clc1cc(ccc1)CN[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(F)cc1)C,2,1,5,5.7499399,29.85,395.909
NATx,NATx2218,O(C)c1ccc(cc1)CN1CC(N2[C@H](C1)CN(CC2)Cc1ncccc1)(C)C,5,0,5,3.4036,31.84,380.53598
NATx,NATx2219,Fc1ccc(cc1)CN[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccccc1[N+](=O)[O-])C,2,1,6,5.0047402,75.669998,406.461
NATx,NATx2220,O1[C@@H]2[C@H](CC1=O)[C@]1([C@H](CC2)[C@@](CO)(C)[C@H](OC(=O)Nc2cc(OC)ccc2)CC1)C,4,2,6,3.7527001,94.089996,417.50198
NATx,NATx2221,O1[C@H]2[C@@H](CC1=O)[C@]1(C(CC2)[C@@](CO)(C)[C@H](OC(=O)Nc2ccc(OC)cc2)CC1)C,4,2,6,3.7527001,94.089996,417.50198
NATx,NATx2222,O1[C@@H]2[C@H](CC1=O)[C@]1([C@H](CC2)[C@@](CO)(C)[C@H](OC(=O)Nc2ccc(cc2)C)CC1)C,3,2,5,4.0525198,84.860001,401.50299
NATx,NATx2223,Oc1ccccc1CN1CCN2[C@H](CN(C[C@]2(CO)C)Cc2ccccc2)C1,5,2,5,2.678,50.18,381.51999
NATx,NATx2224,Fc1ccc(cc1)CN1CCN2[C@H](CN(C[C@]2(CO)C)Cc2ccccc2)C1,4,1,5,3.1115,29.950001,383.51099
NATx,NATx2225,o1nc(cc1-c1ccccc1)CC1(NCc2cc3c(nc2)cccc3)COC1,4,1,6,4.2574701,60.18,371.44
NATx,NATx2226,O(CCOC)c1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)N2CCCCC2)C)c1C)C,3,0,7,4.0820799,38.77,373.53699
NATx,NATx2227,S=C(NC1CCCCC1)N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccccc1[N+](=O)[O-])C,2,2,7,4.6062398,119.79,439.58398
NATx,NATx2228,Fc1ccc(cc1)-c1onc(c1)CC1(NCc2cc3c(nc2)cccc3)COC1,4,1,6,4.3965702,60.18,389.42999
NATx,NATx2229,Fc1ccc(-n2nc(C)c([C@H]3C[C@H](NCc4ccccc4)C=C3)c2C)cc1,2,1,5,5.09654,29.85,361.46399
NATx,NATx2230,Fc1ccc(cc1)CN[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(F)cc1)C,2,1,5,5.23564,29.85,379.45398
NATx,NATx2231,O(CCOC)c1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)NC2CCCC2)C)c1C)C,3,1,8,4.1283798,47.560001,373.53699
NATx,NATx2232,[N@]12C[C@@H]([C@H](C[C@@H]1CNCc1ccc(cc1)-c1ccccc1)CC2)CC,2,1,6,4.8299999,15.27,334.50699
NATx,NATx2233,o1nc(cc1-c1ccc(OC)cc1)CC1(NCc2ccc(N(C)C)cc2)COC1,4,1,8,3.78387,59.759998,393.487
NATx,NATx2234,o1c(nnc1C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CO)Cc1c2c([nH]c1)cccc2,3,2,6,4.5310402,74.940002,379.504
NATx,NATx2235,n1n(c(C)c([C@H]2C[C@H](NCc3ccccc3)C=C2)c1C)-c1ccccc1,2,1,5,4.9574399,29.85,343.474
NATx,NATx2236,Clc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)N1CCc2cc(OC)c(OC)cc2C1,5,1,6,4.6258702,85.029999,442.89899
NATx,NATx2237,Fc1ccc(cc1)CN[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccccc1)C,2,1,5,5.09654,29.85,361.46399
NATx,NATx2238,O=C(N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(cc1)C(C)(C)C)C)NCC,2,2,7,4.5178399,58.950001,380.53598
NATx,NATx2239,Fc1ccc(cc1)-c1noc([C@@H](O)C)c1C(=O)N1CCc2cc(OC)c(OC)cc2C1,5,1,6,4.1115699,85.029999,426.444
NATx,NATx2240,OC(=O)C[C@@H]1CCN(C[C@@H]1CCN1CCCN(CC1)C(=O)C)C(=O)C1CCCCC1,5,2,8,2.4504001,81.160004,421.582
NATx,NATx2241,O(C)c1ccc(cc1)CN1CC(N2[C@@H](CN(CC2)C2CCCCC2)C1)(C)C,4,0,4,3.8747001,18.950001,371.569
NATx,NATx2242,o1nc(-c2ccccc2)c(C(=O)N2CCc3cc(OC)c(OC)cc3C2)c1[C@@H](O)C,5,1,6,3.97247,85.029999,408.45398
NATx,NATx2243,s1cccc1CNC(=O)[C@@H](C)[C@H]1Cc2c(CC1)c(cc(OCCOC)c2C)C,3,1,9,4.7138801,47.560001,401.57098
NATx,NATx2244,S(CC(=O)N1CC[C@H](NC(=O)NC2CCCCC2)[C@H]1C(=O)N[C@@H](CCCNC(=O)CSC)C(=O)N)C,5,5,18,0.1803,162.73,544.742
NATx,NATx2245,O=C(N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(cc1)C(C)C)C)NC(C)C,2,2,7,4.7322402,58.950001,380.53598
NATx,NATx2246,O[C@@H]1CC[C@H]2[C@@](CO)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC(=O)N(CCCC)CCCC,4,3,10,3.352,81,397.60001
NATx,NATx2247,O1[C@H]2[C@@H](CC1=O)[C@]1([C@H](CC2)[C@]2([C@H](O[C@@H](OC2)CNC(=O)C2CCCC2)CC1)C)C,4,1,4,3.1824,73.860001,405.535
NATx,NATx2248,S(=O)(=O)(C)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNCc2ccc(N(C)C)cc2)cc1,6,3,9,2.0931001,99.099998,448.58398
NATx,NATx2249,o1nc(-c2cc(OC)c(OC)cc2)c(C(=O)N2CCc3c(C2)cccc3)c1[C@@H](O)C,5,1,6,3.97247,85.029999,408.45398
NATx,NATx2250,n1n(CCC#N)c(C)c([C@H]2C[C@H](NCc3ccc(cc3)C(C)C)C=C2)c1C,3,1,8,5.2717242,53.639999,362.521
NATx,NATx2251,FC(F)(F)c1ccc(-n2nc(C)c([C@H]3C[C@H](NC(=O)c4cccnc4)C=C3)c2C)cc1,3,1,6,5.05654,59.810001,426.44199
NATx,NATx2252,Clc1ccc(cc1)C(=O)N1CC(N2[C@H](C1)CN(CC2)Cc1ccc(F)cc1)(C)C,3,0,4,4.1662998,26.790001,415.94
NATx,NATx2253,Clc1ccc(cc1)C(=O)N1CC(N2[C@H](C1)CN(CC2)C(=O)c1ccc(F)cc1)(C)C,3,0,4,3.5401001,43.860001,429.923
NATx,NATx2254,Clc1ccc(cc1)-c1noc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)c1[C@@H](O)C,5,1,6,4.6258702,85.029999,442.89899
NATx,NATx2255,OC(=O)CC(CC(=O)N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccccc1[N+](=O)[O-])C)(C)C,4,3,9,3.8166399,130.03999,440.5
NATx,NATx2256,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C(=O)c2ccc(cc2)C)C1)(C)C)c1ccccc1,4,0,4,2.6045201,60.93,427.569
NATx,NATx2257,o1nc(cc1COc1ccccc1)CC1(NCc2ccc(N(C)C)cc2)COC1,4,1,9,3.95367,59.759998,393.487
NATx,NATx2258,Clc1ccc(cc1)C(=O)N1CCN2[C@H](CN(CC2(C)C)C(=O)c2ccccc2)C1,3,0,4,3.401,43.860001,411.93298
NATx,NATx2259,Fc1ccc(cc1)-c1noc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)c1[C@@H](O)C,5,1,6,4.1115699,85.029999,426.444
NATx,NATx2260,O=C(NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)N1CCN(CC1)C(=O)C)C1CC1,3,1,9,2.448,69.720001,403.56699
NATx,NATx2261,O(C(=O)c1cc2nc([nH]c2cc1)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CN(C)C)C,4,2,7,4.3081698,58.220001,383.53598
NATx,NATx2262,O1CCC(N[C@H]2CC([C@@H]3C[C@@](O)(CC[C@]23CCC(=O)NC2CC2)C)(C)C)CC1,4,3,7,3.1498001,70.589996,392.58398
NATx,NATx2263,Clc1ccc(cc1)C(=O)N1CC(N2[C@H](C1)CN(CC2)C(=O)c1ccccc1)(C)C,3,0,4,3.401,43.860001,411.93298
NATx,NATx2264,Clc1ccc(cc1)C(=O)N1CC(N2[C@H](C1)CN(CC2)C(=O)c1ccc(Cl)cc1)(C)C,3,0,4,4.0544,43.860001,446.37799
NATx,NATx2265,Clc1cc2[nH]c(nc2cc1)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNCc1[nH]ccn1,5,5,7,5.3926702,69.389999,411.98099
NATx,NATx2266,Fc1ccccc1C(=O)N1CCN2[C@H](CN(CC2(C)C)C(=O)c2ccccc2)C1,3,0,4,2.8866999,43.860001,395.478
NATx,NATx2267,FC(F)(F)c1cc(ccc1)C1=CC=C2N(C[C@H]3C[C@@H]2CN(C3)C(=O)C(C)(C)C)C1=O,2,0,4,4.6508002,40.619999,418.45898
NATx,NATx2268,O[C@@H]1[C@@H]2[C@H](C)[C@@H](NC(=O)C3CC3)CC[C@@]2(CC[C@@H]1[C@@H](C(=O)NC(C)(C)C)C)C,3,3,7,3.2553,78.43,392.58398
NATx,NATx2269,[N@]12C[C@@H]([C@H](C[C@@H]1CNCc1ccc(cc1)-c1ccccc1)CC2)C=C,2,1,6,4.6059999,15.27,332.491
NATx,NATx2270,Fc1ccccc1C(=O)N1CC(N2[C@H](C1)CN(CC2)C(=O)c1ccccc1)(C)C,3,0,4,2.8866999,43.860001,395.478
NATx,NATx2271,S(=O)(=O)(NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)Cc1[nH]c2cc(ccc2n1)C)C(C)C,4,3,7,4.59619,74.849998,417.61798
NATx,NATx2272,O=C(N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ncccc1)C)NCc1ccccc1,3,2,7,4.0620399,71.839996,387.487
NATx,NATx2273,[nH]1c2c(nc1C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(C)C)cccc2C,3,3,6,5.2663898,40.709999,353.55399
NATx,NATx2274,S(=O)(=O)(N1CC(N2[C@@H](CN(CC2)C(=O)c2ccccc2OC)C1)(C)C)c1ccccc1,5,0,5,2.3046999,70.160004,443.56799
NATx,NATx2275,O(C)c1ccc(NC(=O)N[C@H]2C[C@@H](C=C2)c2c(n(nc2C)-c2ncccc2)C)cc1,4,2,7,4.1265402,81.07,403.48599
NATx,NATx2276,Fc1ccc(cc1)CN1CCN2[C@H](CN(CC2(C)C)C(=O)c2ccccc2)C1,3,0,4,3.5129001,26.790001,381.495
NATx,NATx2277,Clc1ccc(cc1)C(=O)N1CCN2[C@H](CN(CC2(C)C)C(=O)c2ccccc2F)C1,3,0,4,3.5401001,43.860001,429.923
NATx,NATx2278,Clc1ccc(cc1)C(=O)N1CC(N2[C@H](C1)CN(CC2)C(=O)c1ccccc1F)(C)C,3,0,4,3.5401001,43.860001,429.923
NATx,NATx2279,Brc1cc(-n2nc(C)c([C@H]3C[C@H](NC(=O)CC(CC(O)=O)(C)C)C=C3)c2C)ccc1,4,3,8,4.6709399,84.220001,474.39899
NATx,NATx2280,O[C@@H]1[C@@H]2[C@H](C)[C@@H](NC(=O)NCC)CC[C@@]2(CC[C@@H]1[C@@H](C(=O)NC1CCCC1)C)C,3,4,8,3.1923001,90.459999,407.599
NATx,NATx2281,O=C1N2C([C@@H]3C[C@@H](CN(C3)C(=O)c3cncnc3)C2)=CC=C1c1ccccc1C,4,0,3,2.68662,66.400002,386.45499
NATx,NATx2282,S(=O)(=O)(N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(cc1)C(F)(F)F)C)c1ccccc1,3,1,6,5.2100401,63.990002,461.508
NATx,NATx2283,O(CCC)c1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)N2CCC(O)CC2)C)c1C)C,3,1,6,3.8164799,49.77,373.53699
NATx,NATx2284,O[C@@H]1CC[C@H]2[C@@](CO)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC(=O)N(Cc1ccccc1)C,4,3,6,2.8482001,81,389.53598
NATx,NATx2285,O(CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)C1CCCCC1)C,3,2,11,3.6902001,67.43,392.58398
NATx,NATx2286,O(CCOC)c1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)N2CCC(O)CC2)C)c1C)C,4,1,7,3.05288,59,389.53598
NATx,NATx2287,Clc1ccccc1CNC1(COC1)Cc1noc(c1)CN(Cc1ccccc1)C,4,1,9,4.8604698,50.529999,411.93298
NATx,NATx2288,Clc1ccc(cc1)-c1noc(C(=O)N2CCN(CC2)c2ccccc2OC)c1[C@@H](O)C,4,1,6,4.1148,79.040001,441.91498
NATx,NATx2289,O[C@@H]1CC[C@H]2[C@@](CO)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC(=O)N[C@H](C)c1ccccc1,4,4,6,2.8961,89.790001,389.53598
NATx,NATx2290,FC(F)(F)c1cc(N2CCN(CC2)[C@@H]2[C@H](O)[C@@H](O[C@@H]2CNC2CCN(CC2)C)CO)ccc1,6,3,7,1.3119,71.440002,472.552
NATx,NATx2291,FC(F)(F)c1cc(N2CCN(CC2)[C@@H]2[C@H](O)[C@@H](O[C@@H]2CNC2CCCCC2)CO)ccc1,5,3,7,2.5504,68.199997,457.53699
NATx,NATx2292,Fc1ccccc1C(=O)N1CC(N2[C@H](C1)CN(CC2)C(=O)c1ccc(F)cc1)(C)C,3,0,4,3.0258,43.860001,413.46799
NATx,NATx2293,Fc1ccccc1CNC1(COC1)Cc1noc(c1)CN(Cc1ccccc1)C,4,1,9,4.3461699,50.529999,395.478
NATx,NATx2294,o1nc(cc1CN(Cc1ccccc1)C)CC1(NCc2ccccc2O)COC1,5,2,9,3.9126699,70.760002,393.487
NATx,NATx2295,O1[C@H](CNC2CCN(CC2)C)[C@H](N2CCN(CC2)c2ccccc2OC)[C@H](O)[C@@H]1CO,7,3,7,-0.0098,80.669998,434.58099
NATx,NATx2296,Fc1ccccc1C(=O)N1CC(N2[C@H](C1)CN(CC2)Cc1ccc(F)cc1)(C)C,3,0,4,3.652,26.790001,399.48499
NATx,NATx2297,O1[C@H](CNC2CCCCC2)[C@H](N2CCN(CC2)c2ccccc2OC)[C@H](O)[C@@H]1CO,6,3,7,1.2287,77.43,419.56598
NATx,NATx2298,O[C@@H]1[C@@H]2[C@H](C)[C@@H](NC(=O)C)CC[C@@]2(CC[C@@H]1[C@@H](C(=O)NC1CCCCC1)C)C,3,3,6,3.3994,78.43,392.58398
NATx,NATx2299,Fc1ccc(N2CCN(CC2)C(=O)C[C@@H]2C[C@@H](C(C)C)[C@@H](C=C2C)CC#N)cc1,2,0,7,4.6326842,47.34,397.53799
NATx,NATx2300,O(CCOC)c1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)NCc2cccnc2)C)c1C)C,4,1,9,4.04738,60.450001,396.53101
NATx,NATx2301,Clc1cc(-n2nc(C)c([C@H]3C[C@H](NCc4ccc(F)cc4)C=C3)c2C)ccc1C,2,1,5,6.0583601,29.85,409.936
NATx,NATx2302,Fc1ccc(cc1)CN1CCN2[C@H](CN(CC2(C)C)Cc2ccc(OC)cc2)C1,4,0,5,4.1476998,18.950001,397.53799
NATx,NATx2303,O(CC(O)=O)c1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)NCc2ccccc2)C)c1C)C,4,3,8,4.09058,75.629997,395.49899
NATx,NATx2304,O=[N+]([O-])c1ccccc1-n1nc(C)c([C@H]2C[C@H](NCc3cc(ccc3)C#N)C=C2)c1C,3,1,7,4.7373242,99.459999,413.48099
NATx,NATx2305,S=C(Nc1cc(ccc1)C(F)(F)F)N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccccc1[N+](=O)[O-])C,2,2,8,6.1263399,119.79,501.53299
NATx,NATx2306,Brc1cc(-n2nc(C)c([C@H]3C[C@H](NCc4cc(ccc4)C#N)C=C3)c2C)ccc1,3,1,6,5.5916238,53.639999,447.38
NATx,NATx2307,O1[C@@H]2[C@H](CC1=O)[C@]1([C@H](CC2)[C@@](CO)(C)[C@H](OC(=O)Nc2cc(OC)cc(OC)c2)CC1)C,5,2,7,3.7613001,103.32,447.52798
NATx,NATx2308,O(C)c1ccc(cc1)CN1CC(N2[C@H](C1)CN(CC2)Cc1ccccc1O)(C)C,5,1,5,3.7142,39.18,395.547
NATx,NATx2309,O=C(Nc1cc(ccc1)C#N)N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccccc1[N+](=O)[O-])C,3,2,8,4.5028238,128.56,442.479
NATx,NATx2310,n1n(c(C)c([C@H]2C[C@H](NCc3cc(ccc3)C#N)C=C2)c1C)-c1ccccc1,3,1,6,4.829124,53.639999,368.48398
NATx,NATx2311,Clc1cc(-n2nc(C)c([C@H]3C[C@H](NC(=O)Nc4ccc(Cl)cc4)C=C3)c2C)ccc1C,2,2,6,6.33816,58.950001,455.38898
NATx,NATx2312,o1nc(cc1-c1ccc(OC)cc1)CC1(NCc2cc3c(nc2)cccc3)COC1,5,1,7,4.2660699,69.410004,401.466
NATx,NATx2313,Clc1cc(-n2nc(C)c([C@H]3C[C@H](NC(=O)Nc4ccccc4)C=C3)c2C)ccc1C,2,2,6,5.6847601,58.950001,420.944
NATx,NATx2314,Clc1cc(-n2nc(C)c([C@@H]3C[C@H](OC(=O)Nc4cc(F)ccc4)C=C3)c2C)ccc1C,2,1,6,6.2508602,56.150002,439.918
NATx,NATx2315,O1CCN(CC1)CCNC(=O)[C@@H](C)[C@H]1Cc2c(CC1)c(cc(OCCC)c2C)C,4,1,9,3.28158,50.799999,402.57898
NATx,NATx2316,O(C)c1ccc(NC(=O)N[C@H]2C[C@@H](C=C2)c2c(n(nc2C)-c2ccccc2[N+](=O)[O-])C)cc1,3,2,8,4.63974,114,447.495
NATx,NATx2317,O=C(N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(cc1)C(C)(C)C)C)NC(C)C,2,2,7,4.9063401,58.950001,394.56299
NATx,NATx2318,Clc1cc(ccc1)CN[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(OC)cc1)C,3,1,6,5.6194401,39.080002,407.94498
NATx,NATx2319,o1nc(-c2ccc(OC)cc2)c(C(=O)N2CCc3cc(OC)c(OC)cc3C2)c1[C@@H](O)C,6,1,7,3.98107,94.260002,438.47998
NATx,NATx2320,O1C[C@H](Oc2ccccc2)CN(CC1)Cc1ccc(cc1)-c1ccccc1,3,0,5,4.8997998,21.700001,359.46899
NATx,NATx2321,Brc1cc(-n2nc(C)c([C@H]3C[C@H](NCc4ccc(OC)cc4)C=C3)c2C)ccc1,3,1,6,5.7285399,39.080002,452.396
NATx,NATx2322,[nH]1c2c(nc1C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNCC(C)C)cccc2C,3,3,7,5.5139899,40.709999,367.58099
NATx,NATx2323,O1c2cc(ccc2OC1)C(=O)N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccccc1)C,4,1,5,4.0599399,65.379997,401.466
NATx,NATx2324,Clc1cc(-n2nc(C)c([C@H]3C[C@H](NC(=O)NC4CCCCC4)C=C3)c2C)ccc1C,2,2,6,5.4949598,58.950001,426.992
NATx,NATx2325,Fc1cc(NC(O[C@H]2C[C@H](C=C2)c2c(n(nc2C)-c2ccc(OC)cc2)C)=O)ccc1,3,1,7,5.2976398,65.379997,421.47198
NATx,NATx2326,Brc1ccc(NC(O[C@H]2C[C@H](C=C2)c2c(n(nc2C)-c2ccc(OC)cc2)C)=O)cc1,3,1,7,5.9210401,65.379997,482.37799
NATx,NATx2327,O(C)c1ccc(-n2nc(C)c([C@H]3C[C@H](NCc4ccccc4)C=C3)c2C)cc1,3,1,6,4.9660401,39.080002,373.5
NATx,NATx2328,o1nc(cc1COc1ccccc1)CC1(NCc2cc3c(nc2)cccc3)COC1,5,1,8,4.4358702,69.410004,401.466
NATx,NATx2329,Fc1ccc(cc1)CN[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(OC)cc1)C,3,1,6,5.1051402,39.080002,391.48999
NATx,NATx2330,s1cccc1CNC(=O)[C@@H](C)[C@H]1Cc2c(CC1)c(cc(OCCN(C)C)c2C)C,3,1,9,4.6290798,41.57,414.61398
NATx,NATx2331,O=C(NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)Cc1[nH]c2c(n1)cccc2C)NCCC,3,4,9,4.9775901,69.809998,396.57898
NATx,NATx2332,Clc1cc(ccc1F)C(=O)N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)Cc1ccccc1)C,2,1,6,5.4492402,46.919998,423.91898
NATx,NATx2333,O(CCC)c1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)N2CCN(CC2)CCO)C)c1C)C,4,1,8,2.9696801,53.009998,402.57898
NATx,NATx2334,Fc1ccc(-n2nc(C)c([C@@H]3C[C@H](OC(=O)Nc4ccc(OC)cc4)C=C3)c2C)cc1,3,1,7,5.2976398,65.379997,421.47198
NATx,NATx2335,O1CC(=O)N[C@H](CO)[C@H]1c1ccc(NC(=O)c2ccc(cc2)-c2ccccc2)cc1,4,3,6,3.2498,87.660004,402.44998
NATx,NATx2336,O(C)c1c(cccc1OC)CCN1CC[C@@H]2[C@H](CC1=O)CCN(C2)C(=O)C(C)(C)C,4,0,7,3.3794701,59.080002,416.56198
NATx,NATx2337,O=C(N1CCN(CC1)C)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)CC(C)(C)C,3,1,9,3.5574999,52.650002,405.62698
NATx,NATx2338,O(C)c1ccc(cc1)CN[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccccc1)C,3,1,6,4.9660401,39.080002,373.5
NATx,NATx2339,O(C)c1cc2nc([nH]c2cc1)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNCC1CC1,4,3,8,4.9681702,49.939999,381.564
NATx,NATx2340,O(C)c1cc(ccc1OC)CNC(=O)C[C@H]1[C@]2([C@@H](CC[C@H]1O)[C@@](CO)(C)[C@H](O)CC2)C,6,4,8,2.5232,108.25,435.561
NATx,NATx2341,O(C)c1cc2nc([nH]c2cc1)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)NCCC,4,4,10,4.6777701,79.040001,412.578
NATx,NATx2342,o1nc(-c2ccc(OC)cc2)c([C@@H](O)C)c1C(=O)N1CCc2cc(OC)c(OC)cc2C1,6,1,7,3.98107,94.260002,438.47998
NATx,NATx2343,Clc1ccc(cc1)C(=O)N1CC(N2[C@H](C1)CN(CC2)C(=O)c1ccc(cc1)C)(C)C,3,0,4,3.70942,43.860001,425.95999
NATx,NATx2344,FC(F)(F)c1ccc(-n2nc(C)c([C@H]3C[C@H](NC(=O)Nc4ccccc4)C=C3)c2C)cc1,2,2,7,6.0532398,58.950001,440.46899
NATx,NATx2345,Fc1ccc(-n2nc(C)c([C@H]3C[C@H](NC(=O)c4ccc(OC)cc4)C=C3)c2C)cc1,3,1,6,4.47894,56.150002,405.47299
NATx,NATx2346,S=C(Nc1ccccc1)N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(OC)cc1)C,3,2,7,4.89644,83.199997,418.565
NATx,NATx2347,O(C)c1ccccc1N1CCN(CC1)C(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CO,3,1,7,3.5808001,53.009998,400.56299
NATx,NATx2348,O(CCC)c1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)N2CCN(CC2)CC(O)=O)C)c1C)C,5,2,8,3.06198,70.080002,416.56198
NATx,NATx2349,n1ccccc1-c1ccc(cc1)CN1C[C@H](CC1)c1nc2c(n1C)cccc2,3,0,4,5.2504001,33.950001,368.48398
NATx,NATx2350,Clc1cc(ccc1)CN(Cc1cc(Cl)ccc1)C[C@H]1O[C@@H](CO)[C@@H](O)C1N1CCOCC1,6,2,8,3.3498001,65.400002,481.41998
NATx,NATx2351,Fc1ccc(cc1)CNC(=O)C[C@@H]1CCN(C[C@@H]1CC)Cc1ccc(OC)cc1O,4,2,9,4.6272998,61.799999,414.521
NATx,NATx2352,O(C)c1cc(O)c(cc1)CN1C[C@H](CC)[C@@H](CC1)CC(=O)NCc1ccccc1,4,2,9,4.4882002,61.799999,396.53101
NATx,NATx2353,O[C@@H]1[C@@H]2[C@H](C)[C@@H](NC(=O)CC(C)(C)C)CC[C@@]2(CC[C@@H]1[C@@H](C(=O)NC1CC1)C)C,3,3,8,3.6454,78.43,406.61099
NATx,NATx2354,O(C)c1ccc(cc1)C(=O)N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccccc1)C,3,1,6,4.3398399,56.150002,387.483
NATx,NATx2355,Clc1cc(-n2nc(C)c([C@H]3C[C@H](NC(=O)CC(CC(O)=O)(C)C)C=C3)c2C)ccc1C,4,3,8,4.8702598,84.220001,443.97498
NATx,NATx2356,O(CC=C)c1cc(c2c([C@H](O)[C@H](CC2)[C@@H](C(=O)NCc2cccnc2)C)c1C)C,4,2,8,4.1734099,71.449997,394.51498
NATx,NATx2357,S=C(N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(cc1)C(C)C)C)NCC(C)C,2,2,8,5.1447401,73.970001,410.63
NATx,NATx2358,O(C)c1ccc(-n2nc(C)c([C@H]3C[C@H](NC(=O)Nc4ccccc4)C=C3)c2C)cc1,3,2,7,4.7315402,68.18,402.49799
NATx,NATx2359,FC(F)(F)c1ccc(-n2nc(C)c([C@H]3C[C@H](NC(=O)NC4CCCCC4)C=C3)c2C)cc1,2,2,7,5.86344,58.950001,446.517
NATx,NATx2360,O1[C@@H]2O[C@H](C1)[C@@H](NCc1cc3c(nc1)cccc3)[C@H](O)[C@@H]2N(CCc1ncccc1)C,7,2,7,2.0134699,79.739998,420.513
NATx,NATx2361,o1nc(cc1CN(Cc1ccccc1)C)CC1(NCc2ccc(OC)cc2O)COC1,6,2,10,3.9212699,79.989998,423.513
NATx,NATx2362,O[C@@H]1[C@@H]2[C@H](C)[C@@H](NC(=O)NCC)CC[C@@]2(CC[C@@H]1[C@@H](C(=O)NC1CCCCC1)C)C,3,4,8,3.5824001,90.459999,421.62598
NATx,NATx2363,Fc1ccccc1C(=O)N1CC(N2[C@H](C1)CN(CC2)C(=O)c1ccccc1OC)(C)C,4,0,5,2.8952999,53.09,425.504
NATx,NATx2364,[nH]1c2c(nc1C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNCc1[nH]ccn1)cccc2C,5,5,7,5.0476899,69.389999,391.56299
NATx,NATx2365,O(C)c1ccccc1C(=O)N1CCN2[C@H](CN(CC2(C)C)C(=O)c2ccccc2)C1,4,0,5,2.7562001,53.09,407.51398
NATx,NATx2366,O[C@@H]1[C@@H]2[C@H](C)[C@@H](NC(=O)CC(C)(C)C)CC[C@@]2(CC[C@@H]1[C@@H](C(=O)NC(C)C)C)C,3,3,8,3.8914001,78.43,408.62698
NATx,NATx2367,S(=O)(=O)(NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)Nc1ncccc1)c1ccccc1,4,2,9,4.2433,88.160004,441.59598
NATx,NATx2368,S(=O)(=O)(C)c1ccc(OCC2(C[C@H](O)[C@H](O)C2)CNCc2c3c(n(c2)C)cccc3)cc1,6,3,8,2.878,100.79,458.57898
NATx,NATx2369,O=C(NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)NCC#C)C1CCN(CC1)C(=O)C,3,2,11,2.3552079,78.510002,415.578
NATx,NATx2370,Fc1ccccc1C(=O)N1CC(N2[C@H](C1)CN(CC2)C(=O)c1ccc(cc1)C)(C)C,3,0,4,3.1951201,43.860001,409.505
NATx,NATx2371,O=C(NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)N1CCCC1)C1CCCCC1,2,1,8,4.5500002,49.41,388.59598
NATx,NATx2372,O=C(NC1CCCC1)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNC(=O)CC(C)(C)C,2,2,10,4.8422999,58.200001,390.612
NATx,NATx2373,O=C1N2C([C@@H]3C[C@@H](CN(C3)C(=O)C3CCCCC3)C2)=C(C=C1)c1ccccc1,2,0,3,3.8547001,40.619999,376.5
NATx,NATx2374,O(C)c1ccc(-n2nc(C)c([C@H]3C[C@H](NC(=O)NC4CCCCC4)C=C3)c2C)cc1,3,2,7,4.5417399,68.18,408.54599
NATx,NATx2375,O(C)c1cc(NC(=O)NC[C@@H]2C=C(C)[C@@H](C[C@H]2C(C)C)CC(=O)NCC#C)ccc1,3,3,12,3.8108079,79.459999,411.54599
NATx,NATx2376,o1cccc1CNC(=O)[C@@H]1[C@@H]2C[C@@H](N(C1)CC2)Cn1nnc(c1)CN(Cc1ccccc1)C,5,1,10,3.5955,79.43,448.57098
NATx,NATx2377,O(C)c1ccccc1N1CCN(CC1)C(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CC#N,3,0,8,4.5021839,56.57,409.57401
NATx,NATx2378,Clc1cc(-n2nc(C)c([C@H]3C[C@H](NCc4cc(ccc4)C#N)C=C3)c2C)ccc1C,3,1,6,5.7909441,53.639999,416.95599
NATx,NATx2379,n1ccccc1CN[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(cc1)C(C)C)C,3,1,6,5.4758401,42.740002,386.543
NATx,NATx2380,Clc1cc(-n2nc(C)c([C@H]3C[C@H](NC(=O)Nc4cc(ccc4)C#N)C=C3)c2C)ccc1C,3,2,7,5.5564442,82.739998,445.95398
NATx,NATx2381,S(=O)(=O)(C)c1ccc(O[C@@H]2CN(CCOC2)Cc2ccc(cc2)-c2ccccc2)cc1,5,0,6,4.3032999,55.84,437.56
NATx,NATx2382,n1c(cc(nc1C)[C@@H]1[C@@H]2C[C@@H](N(C1)CC2)CNC1CCN(CC1)C)-c1ccccc1,5,1,5,3.3136201,44.290001,405.59
NATx,NATx2383,Clc1cc(-n2nc(C)c([C@@H]3C[C@H](OC(=O)Nc4cc(ccc4)C(F)(F)F)C=C3)c2C)ccc1C,2,1,7,7.44206,56.150002,489.92499
NATx,NATx2384,Clc1cc(-n2nc(C)c([C@H]3C[C@H](NC(=O)NCc4ccccc4)C=C3)c2C)ccc1C,2,2,7,5.62886,58.950001,434.97098
NATx,NATx2385,Clc1cc(-n2nc(C)c([C@@H]3C[C@H](OC(=O)Nc4ccc(OC)cc4)C=C3)c2C)ccc1C,3,1,7,6.1203599,65.379997,451.95398
NATx,NATx2386,O1CCN(CC1)CCOc1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)NC(C)(C)C)C)c1C)C,4,1,8,3.6700799,50.799999,416.60599
NATx,NATx2387,FC(F)(F)c1ccc(-n2nc(C)c([C@H]3C[C@H](NC(=O)c4cc5OCOc5cc4)C=C3)c2C)cc1,4,1,6,5.3902402,65.379997,469.46298
NATx,NATx2388,o1nc(-c2cc(OC)c(OC)cc2)c(C(=O)N2CCc3cc(OC)c(OC)cc3C2)c1[C@@H](O)C,7,1,8,3.98967,103.49,468.50598
NATx,NATx2389,O(C)c1ccc(NC(O[C@H]2C[C@H](C=C2)c2c(n(nc2C)-c2ccccc2C)C)=O)cc1,3,1,7,5.46696,65.379997,417.509
NATx,NATx2390,O1CCN(CC1)CCOc1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)N2CCOCC2)C)c1C)C,5,0,7,2.6141801,51.240002,430.58899
NATx,NATx2391,S=C(Nc1cc(ccc1)C(OC)=O)N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccccc1[N+](=O)[O-])C,3,2,9,4.5826402,146.09,491.57199
NATx,NATx2392,Clc1cc(-n2nc(C)c([C@H]3C[C@H](NC(=O)c4ccc(OC)cc4)C=C3)c2C)ccc1C,3,1,6,5.3016601,56.150002,435.95499
NATx,NATx2393,S(C)c1cc(NC(O[C@H]2C[C@H](C=C2)c2c(n(nc2C)-c2ccc(OC)cc2)C)=O)ccc1,3,1,8,5.8804402,65.379997,449.57498
NATx,NATx2394,FC(F)(F)c1ccc(-n2nc(C)c([C@H]3C[C@H](NC(=O)Nc4cc(ccc4)C#N)C=C3)c2C)cc1,3,2,8,5.9249239,82.739998,465.479
NATx,NATx2395,O[C@]1(CC[C@]2([C@@H](C1)C(C[C@@H]2NCC1CCCCC1)(C)C)CCC(=O)NC1CC1)C,3,3,8,4.5510998,61.360001,404.63898
NATx,NATx2396,O(C)c1ccc(cc1)CN[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(OC)cc1)C,4,1,7,4.9746399,48.310001,403.526
NATx,NATx2397,O=C1N2C([C@@H]3C[C@@H](CN(C3)C(=O)C3CCCCC3)C2)=CC=C1c1ccccc1C,2,0,3,4.1631198,40.619999,390.52698
NATx,NATx2398,O1[C@@H]2O[C@H](C1)[C@@H](NCC1CCCCC1)[C@H](O)[C@@H]2N1CCC(CC1)Cc1ccccc1,5,2,6,2.96417,53.959999,414.59
NATx,NATx2399,O(C)c1c(cccc1OC)CCN1CC[C@@H]2[C@H](CC1=O)CCN(C2)C(=O)CC(C)(C)C,4,0,8,3.7695701,59.080002,430.58899
NATx,NATx2400,S=C(Nc1cc(ccc1)C#N)N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(OC)cc1)C,4,2,8,4.7681241,106.99,443.57498
NATx,NATx2401,O1c2cc(ccc2OC1)C(=O)N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)Cc1ccccc1)C,4,1,6,4.3854399,65.379997,415.49298
NATx,NATx2402,Fc1ccc(-n2nc(C)c([C@H]3C[C@H](NC(=O)c4ccc(N(C)C)cc4)C=C3)c2C)cc1,2,1,6,4.5363402,50.16,418.51599
NATx,NATx2403,O(C)c1ccc(NC(O[C@H]2C[C@H](C=C2)c2c(n(nc2C)-c2ccc(OC)cc2)C)=O)cc1,4,1,8,5.16714,74.610001,433.508
NATx,NATx2404,O=C(N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccccc1)C)c1ccc(N(C)C)cc1,2,1,6,4.3972402,50.16,400.526
NATx,NATx2405,FC(F)(F)c1ccc(-n2nc(C)c([C@H]3C[C@H](NC(=O)c4ccc(OC)cc4)C=C3)c2C)cc1,3,1,7,5.6701398,56.150002,455.47998
NATx,NATx2406,O=C1N2C([C@@H]3C[C@@H](CN(C3)C(=O)c3ccccc3)C2)=CC=C1c1ccccc1C,2,0,3,3.89662,40.619999,384.479
NATx,NATx2407,S(=O)(=O)(NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)Nc1ncccc1)c1cc(ccc1)C#N,5,2,10,4.114984,111.95,466.60599
NATx,NATx2408,Fc1cc(NC(=O)N2C[C@@H]3C=4N(C[C@@H](C3)C2)C(=O)C(=CC=4)c2ccccc2C)ccc1,2,1,4,4.4274201,52.650002,417.48398
NATx,NATx2409,O(C)c1ccc(-n2nc(C)c([C@H]3C[C@H](NC(=O)Nc4cc(ccc4)C#N)C=C3)c2C)cc1,4,2,8,4.6032238,91.970001,427.508
NATx,NATx2410,O=C1N2C([C@@H]3C[C@@H](CN(C3)C(=O)C3CCCCC3)C2)=C(C=C1)c1cc(ccc1)C#N,3,0,4,3.7263839,64.410004,401.50998
NATx,NATx2411,o1nc(cc1CCO)CC1(N(Cc2ccccc2OC)Cc2ccccc2OC)COC1,6,1,11,3.7732401,77.190002,438.52399
NATx,NATx2412,S=C(Nc1cc(ccc1)C(OC)=O)N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(F)cc1)C,3,2,8,4.81354,100.27,464.565
NATx,NATx2413,Clc1cc(ccc1)CN(Cc1ccc(Cl)cc1)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(CC1)C,6,2,8,3.2650001,59.41,494.46298
NATx,NATx2414,O=C1N2C([C@@H]3C[C@@H](CN(C3)Cc3c4c(n(c3)C)cccc4)C2)=CC=C1c1cncnc1,4,0,3,3.8552999,54.259998,411.509
NATx,NATx2415,O=C1N2C([C@@H]3C[C@@H](CN(C3)C(=O)C3CCCCC3)C2)=CC=C1c1cc(ccc1)C#N,3,0,4,3.7263839,64.410004,401.50998
NATx,NATx2416,O[C@@H]1[C@H]2[C@H](C)[C@@H](NC(=O)C3CC3)CC[C@@]2(CCC1[C@@H](C(=O)NC1CCCCC1)C)C,3,3,7,3.7895,78.43,418.62198
NATx,NATx2417,Clc1cc(ccc1)CN(Cc1ccc(Cl)cc1)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N(CCN(C)C)C,6,2,11,3.5109999,59.41,496.479
NATx,NATx2418,O1[C@@H]2O[C@H](C1)[C@@H](N(CC1CC1)CC1CC1)[C@H](O)[C@@H]2N1CCN(CC1)c1ccccc1OC,6,1,8,1.7924,57.639999,443.58798
NATx,NATx2419,FC(F)(F)c1ccc(-n2nc(C)c([C@H]3C[C@H](NC(=O)Nc4ccc(OC)cc4)C=C3)c2C)cc1,3,2,8,6.0618401,68.18,470.495
NATx,NATx2420,Clc1ccc(NC(=O)N2C[C@@H]3C=4N(C[C@@H](C3)C2)C(=O)C(=CC=4)c2ccccc2C)cc1,2,1,4,4.94172,52.650002,433.939
NATx,NATx2421,O=C(NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)N1CCN(CC1)C)C1CCCCC1,3,1,8,3.7016001,52.650002,417.638
NATx,NATx2422,O(C)c1ccc(-n2nc(C)c([C@H]3C[C@H](NC(=O)NCc4ccccc4)C=C3)c2C)cc1,3,2,8,4.6756401,68.18,416.52499
NATx,NATx2423,O(C)c1ccc(cc1)C(=O)N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)Cc1ccccc1)C,3,1,7,4.6653399,56.150002,401.50998
NATx,NATx2424,FC(F)(F)c1cc(ccc1)C1=CC=C2N(C[C@H]3C[C@@H]2CN(C3)C(=O)C2CCCCC2)C1=O,2,0,4,5.1849999,40.619999,444.49698
NATx,NATx2425,O=C1N2C([C@@H]3C[C@@H](CN(C3)C(=O)c3ccccc3)C2)=CC=C1c1cc(ccc1)C#N,3,0,4,3.4598839,64.410004,395.46201
NATx,NATx2426,O=C1N2C([C@@H]3C[C@@H](CN(C3)C(=O)Nc3ccccc3)C2)=CC=C1c1ccccc1C,2,1,4,4.2883201,52.650002,399.49399
NATx,NATx2427,O(CCOC)c1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)NCc2ccc(OC)cc2)C)c1C)C,4,1,10,4.6609802,56.790001,425.569
NATx,NATx2428,O(CCC)c1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)NCc2ccc(OC)cc2)C)c1C)C,3,1,9,5.4245801,47.560001,409.56998
NATx,NATx2429,O1CCN(CC1)CCOc1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)Nc2ncccc2)C)c1C)C,5,1,8,3.7890799,63.689999,437.58398
NATx,NATx2430,Clc1cc(-n2nc(C)c([C@H]3C[C@H](NCc4ccc(N(C)C)cc4)C=C3)c2C)ccc1C,2,1,6,5.98526,33.09,435.01498
NATx,NATx2431,O(CCN(C)C)c1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)NCc2ccccc2)C)c1C)C,3,1,9,4.5675802,41.57,408.586
NATx,NATx2432,O=[N+]([O-])c1ccccc1-n1nc(C)c([C@H]2C[C@H](NCc3ccc(cc3)C(C)C)C=C2)c1C,2,1,7,5.9890399,75.669998,430.552
NATx,NATx2433,Fc1ccc(N2CCN(CC2)C(=O)[C@@H](C)[C@H]2Cc3c(CC2)c(cc(OC)c3C)C)cc1,2,0,5,4.5408802,32.779999,424.56
NATx,NATx2434,Clc1cc(ccc1)CN[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(cc1)C(C)C)C,2,1,6,6.7342401,29.85,420
NATx,NATx2435,Clc1cc(C)c(-n2nc(C)c([C@H]3C[C@H](NC(=O)c4ccc(N(C)C)cc4)C=C3)c2C)cc1,2,1,6,5.3590598,50.16,448.99799
NATx,NATx2436,Fc1ccc(cc1)CN[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(cc1)C(C)C)C,2,1,6,6.2199402,29.85,403.54498
NATx,NATx2437,Fc1ccc(-n2nc(C)c([C@H]3C[C@H](NCc4ccc(cc4)C(C)C)C=C3)c2C)cc1,2,1,6,6.2199402,29.85,403.54498
NATx,NATx2438,n1n(c(C)c([C@H]2C[C@H](NCc3ccccc3)C=C2)c1C)-c1ccc(cc1)C(C)C,2,1,6,6.0808401,29.85,385.55499
NATx,NATx2439,n1c(nc(cc1[C@@H]1[C@@H]2C[C@@H](N(C1)CC2)CNCC(C)C)C(CC)CC)-c1ccncc1,5,1,9,4.8656001,53.939999,421.633
NATx,NATx2440,FC(F)(F)c1ccc(-n2nc(C)c([C@H]3C[C@H](NCc4ccc(N(C)C)cc4)C=C3)c2C)cc1,2,1,7,6.3537402,33.09,454.53998
NATx,NATx2441,n1n(c(C)c([C@H]2C[C@H](NCc3ccc(cc3)C(C)C)C=C2)c1C)-c1ccccc1,2,1,6,6.0808401,29.85,385.55499
NATx,NATx2442,O1CCN(CC1)CCOc1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)N2CCCCC2)C)c1C)C,4,0,7,3.76788,42.009998,428.617
NATx,NATx2443,S(C)c1ccc(cc1)CN(Cc1ccc(SC)cc1)C[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)CC,2,0,9,6.7858,6.48,440.72
NATx,NATx2444,O(C)c1cc(NC(=O)NC[C@@H]2C=C(C)[C@@H](C[C@H]2C(C)C)CC(=O)Nc2ncccc2)ccc1,4,3,11,5.0950999,92.349998,450.58298
NATx,NATx2445,Clc1cc(-n2nc(C)c([C@@H]3C[C@H](OC(=O)N[C@H](C)c4ccccc4)C=C3)c2C)ccc1C,2,1,7,6.44596,56.150002,449.98199
NATx,NATx2446,S=C(NC1CCCCC1)N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(cc1)C(C)C)C,2,2,7,5.8214402,73.970001,436.668
NATx,NATx2447,O(C(=O)N[C@H](C)c1ccccc1)[C@H]1C[C@H](C=C1)c1c(n(nc1C)-c1ccccc1C)C,2,1,7,5.7925601,56.150002,415.53699
NATx,NATx2448,O(C)c1ccc(-n2nc(C)c([C@H]3C[C@H](NCc4ccc(N(C)C)cc4)C=C3)c2C)cc1,3,1,7,5.0320401,42.32,416.569
NATx,NATx2449,FC(F)(F)c1ccc(-n2nc(C)c([C@H]3C[C@H](NC(=O)c4ccc(N(C)C)cc4)C=C3)c2C)cc1,2,1,7,5.72754,50.16,468.52298
NATx,NATx2450,Clc1ccc(NC(=O)N[C@H]2C[C@@H](C=C2)c2c(n(nc2C)-c2ccc(cc2)C(C)C)C)cc1,2,2,7,6.4997401,58.950001,448.99799
NATx,NATx2451,O(C)c1ccc(cc1)CN(Cc1ccc(OC)cc1)C[C@@H]1[N@@]2C[C@@H]([C@H](C1)CC2)CC,4,0,9,5.3592,24.940001,408.586
NATx,NATx2452,O=C1N2C([C@@H]3C[C@@H](CN(C3)C(=O)Nc3cc(ccc3)C#N)C2)=CC=C1c1ccccc1C,3,1,5,4.1600041,76.440002,424.504
NATx,NATx2453,O=C1N2C([C@@H]3C[C@@H](CN(C3)Cc3cc(ccc3)C#N)C2)=CC=C1c1ccccc1C,3,0,4,4.3945041,47.34,395.50598
NATx,NATx2454,O=C(Nc1ccccc1)N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(cc1)C(C)C)C,2,2,7,5.8463402,58.950001,414.55298
NATx,NATx2455,[nH]1c2c(nc1C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNCc1ncccc1)cccc2C,4,3,7,5.7195902,53.599998,402.586
NATx,NATx2456,O(C)c1ccc(-n2nc(C)c([C@@H]3C[C@H](OC(=O)N[C@H](C)c4ccccc4)C=C3)c2C)cc1,3,1,8,5.4927402,65.379997,431.53598
NATx,NATx2457,Clc1cc(ccc1)CN(Cc1cc(Cl)ccc1)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCC[C@@H]1COC,6,2,10,4.1283998,65.400002,509.474
NATx,NATx2458,[nH]1c2c(nc1C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNCc1cccnc1)cccc2C,4,3,7,5.7195902,53.599998,402.586
NATx,NATx2459,O=C1N2C([C@@H]3C[C@@H](CN(C3)Cc3c4c(n(c3)C)cccc4)C2)=C(C=C1)c1cccnc1,3,0,3,4.4603,41.369999,410.521
NATx,NATx2460,O=C(NC1CCCCC1)N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(cc1)C(C)C)C,2,2,7,5.6565399,58.950001,420.60098
NATx,NATx2461,O=C1N2C([C@@H]3C[C@@H](CN(C3)Cc3c4c(n(c3)C)cccc4)C2)=CC=C1c1cccnc1,3,0,3,4.4603,41.369999,410.521
NATx,NATx2462,O=C1N2C([C@@H]3C[C@@H](CN(C3)C(=O)c3ccc(cc3)C#N)C2)=CC=C1c1ccccc1C,3,0,4,3.7683041,64.410004,409.48898
NATx,NATx2463,Clc1ccc(cc1)\C=C\C1=CC=C2N(C[C@H]3C[C@@H]2CN(C3)C(=O)C2CCCCC2)C1=O,2,0,4,5.0643001,40.619999,436.983
NATx,NATx2464,n1n(c(C)c([C@H]2C[C@H](NCc3cc(ccc3)C#N)C=C2)c1C)-c1ccc(cc1)C(C)C,3,1,7,5.9525242,53.639999,410.565
NATx,NATx2465,Fc1ccc(cc1)CN[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(cc1)C(C)(C)C)C,2,1,6,6.3940401,29.85,417.57199
NATx,NATx2466,S=C(Nc1cc(ccc1)C#N)N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(cc1)C(C)C)C,3,2,8,5.8829241,97.760002,455.63
NATx,NATx2467,Clc1cc(-n2nc(C)c([C@@H]3C[C@H](OC(=O)Nc4ccc(cc4)C(C)C)C=C3)c2C)ccc1C,2,1,7,7.2351599,56.150002,464.009
NATx,NATx2468,O1CCN(CC1)CCOc1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)NCc2cccnc2)C)c1C)C,5,1,9,3.73318,63.689999,451.61099
NATx,NATx2469,Fc1ccc(NC(=O)NC[C@@H]2C=C(C)[C@@H](C[C@H]2C(C)C)Cc2[nH]c3c(n2)cccc3C)cc1,3,4,8,6.2291899,69.809998,448.586
NATx,NATx2470,O(C)c1ccc(-n2nc(C)c([C@H]3C[C@H](NCc4ccc(cc4)C(C)C)C=C3)c2C)cc1,3,1,7,6.0894399,39.080002,415.58099
NATx,NATx2471,Fc1ccc(NC(=O)NC[C@@H]2C=C(C)[C@@H](C[C@H]2C(C)C)Cc2[nH]c3c(n2)cc(OC)cc3)cc1,4,4,9,5.9293699,79.040001,464.58499
NATx,NATx2472,O=C(Nc1ccccc1)N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(cc1)C(C)(C)C)C,2,2,7,6.0204401,58.950001,428.57999
NATx,NATx2473,[nH]1c2c(nc1C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNCC1CCCCC1)cccc2C,3,3,7,6.4382901,40.709999,407.646
NATx,NATx2474,O=C(N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(cc1)C(C)C)C)NCc1ccccc1,2,2,8,5.7904401,58.950001,428.57999
NATx,NATx2475,Fc1ccccc1CNC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)Cc1[nH]c2c(n1)cccc2C,3,3,7,6.4636898,40.709999,419.58798
NATx,NATx2476,O=C1N2C([C@@H]3C[C@@H](CN(C3)C(=O)c3ccccc3)C2)=CC=C1c1ccccc1CN(C)C,3,0,5,3.9161999,43.860001,427.548
NATx,NATx2477,[nH]1c2c(nc1C[C@@H]1C[C@@H](C(C)C)[C@@H](C=C1C)CNCc1ccccc1)cccc2C,3,3,7,6.3245902,40.709999,401.59799
NATx,NATx2478,O=C1N2C([C@@H]3C[C@@H](CN(C3)C(=O)C3CCCCC3)C2)=CC=C1c1ccccc1CN(C)C,3,0,5,4.1827002,43.860001,433.59598
NATx,NATx2479,O(C)c1ccc(NC(=O)N[C@H]2C[C@@H](C=C2)c2c(n(nc2C)-c2ccc(cc2)C(C)C)C)cc1,3,2,8,5.8549399,68.18,444.57898
NATx,NATx2480,O[C@@H]1[C@H]2[C@H](C)[C@@H](NC(=O)CC(C)(C)C)CC[C@@]2(CCC1[C@@H](C(=O)NC1CCCCC1)C)C,3,3,8,4.8157001,78.43,448.69199
NATx,NATx2481,O=C1N2C([C@@H]3C[C@@H](CN(C3)Cc3ccccc3)C2)=CC=C1c1ccccc1CN(C)C,3,0,5,4.5423999,26.790001,413.565
NATx,NATx2482,n1c(nc(cc1[C@@H]1[C@@H]2C[C@@H](N(C1)CC2)CNC1CCN(CC1)C)C(CC)CC)-c1ccncc1,6,1,8,4.3038001,57.18,462.686
NATx,NATx2483,n1c(nc(cc1[C@@H]1[C@@H]2C[C@@H](N(C1)CC2)CNC1CCCCC1)C(CC)CC)-c1ccncc1,5,1,8,5.5423002,53.939999,447.67099
NATx,NATx2484,O=C(N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(cc1)C(C)(C)C)C)NCc1ccccc1,2,2,8,5.96454,58.950001,442.60699
NATx,NATx2485,O=C1N2C([C@@H]3C[C@@H](CN(C3)Cc3cc(ccc3)C#N)C2)=CC=C1c1ccccc1CN(C)C,4,0,6,4.414084,50.580002,438.57498
NATx,NATx2486,S=C(Nc1cc(ccc1)C(OC)=O)N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(cc1)C(C)C)C,3,2,9,5.7978401,100.27,488.65601
NATx,NATx2487,O(C)c1ccc(NC(=O)N[C@H]2C[C@@H](C=C2)c2c(n(nc2C)-c2ccc(cc2)C(C)(C)C)C)cc1,3,2,8,6.0290399,68.18,458.60599
NATx,NATx2488,O(C)c1ccccc1CNC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)Cc1[nH]c2c(n1)cc(OC)cc2,5,3,9,6.03337,59.169998,447.62299
NATx,NATx2489,O=C1N2C([C@@H]3C[C@@H](CN(C3)C(=O)c3ccc(cc3)C#N)C2)=CC=C1c1ccccc1CN(C)C,4,0,6,3.787884,67.650002,452.55798
NATx,NATx2490,O=C1N2C([C@@H]3C[C@@H](CN(C3)C(=O)C3CCCCC3)C2)=C(C=C1)c1cc2c(cc1)cccc2,2,0,3,5.0079002,40.619999,426.56
NATx,NATx2491,S(=O)(=O)(N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(cc1)C(C)(C)C)C)c1ccc(NC(=O)C)cc1,4,2,8,5.1356401,93.089996,506.67099
NATx,NATx2492,O1CCN(CC1)CCOc1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)NCc2ccc(OC)cc2)C)c1C)C,5,1,10,4.3467798,60.029999,480.64899
NATx,NATx2493,O=C(N[C@H]1C[C@@H](C=C1)c1c(n(nc1C)-c1ccc(cc1)C(C)(C)C)C)c1ccc(N(C)C)cc1,2,1,7,5.6947398,50.16,456.634
NATx,NATx2494,O=C(N[C@@H](CCCNC(=O)CC(C)(C)C)C(=O)N)[C@H]1N(CC[C@@H]1NC(=O)NC1CCCCC1)C(=O)CC(C)(C)C,5,5,18,2.3267,162.73,564.77197
NATx,NATx2495,s1c2c(cc1C1=CC=C3N(C[C@H]4C[C@@H]3CN(C4)Cc3c4c(n(c3)C)cccc4)C1=O)cccc2,2,0,3,6.2800002,28.48,465.621
NATx,NATx2496,n1c(cc(nc1C)[C@@H]1[C@@H]2C[C@@H](N(C1)CC2)CNCc1cc(ccc1)C#N)-c1ccc(N(C)C)cc1,5,1,8,4.623704,68.080002,466.633
NATx,NATx2497,Clc1cc(ccc1)CN(Cc1cc(Cl)ccc1)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N(CCc1ccccc1)C,5,2,11,5.19207,56.169998,529.508
NATx,NATx2498,O1c2cc(ccc2OC1)C(=O)NC[C@@H]1C=C(C)[C@@H](C[C@H]1C(C)C)CC(=O)NCc1ccc(OC)cc1,5,2,11,4.9812002,85.889999,492.616
NATx,NATx2499,O=C1N2C([C@@H]3C[C@@H](CN(C3)Cc3c4c(n(c3)C)cccc4)C2)=CC=C1c1ccccc1CN(C)C,3,0,5,5.3933001,31.719999,466.629
NATx,NATx2500,O1CCN(CC1)CCOc1cc(c2c(C[C@@H](CC2)[C@@H](C(=O)N2CCN(CC2)c2ccccc2OC)C)c1C)C,5,0,9,4.1127801,54.48,535.729