Equol RDKit 3D 32 34 0 0 1 0 0 0 0 0999 V2000 -1.8330 0.3230 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8950 1.4980 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -0.4500 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9820 -0.1200 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 2.0140 1.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 2.1990 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -0.0310 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1790 0.5870 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 1.4980 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2290 1.7370 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 -0.6220 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4220 2.3940 -0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 -1.5870 1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.2410 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5770 -2.1530 1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8830 -0.8060 -0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 -1.7560 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5920 -2.2810 -0.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 -0.2630 -1.5640 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.7460 -1.5270 -0.4840 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.9510 -1.0220 -1.7110 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.1250 3.0970 1.0610 H 0 0 0 0 0 1 0 0 0 0 0 0 0.0490 -0.4020 1.4880 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.0710 0.2390 -1.5030 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1750 1.8310 1.3630 H 0 0 0 0 0 1 0 0 0 0 0 0 0.7330 1.9700 -0.3360 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.3060 3.1720 0.4490 H 0 0 0 0 0 1 0 0 0 0 0 0 1.7150 -1.9080 2.0480 H 0 0 0 0 0 1 0 0 0 0 0 0 2.2700 0.4970 -1.5020 H 0 0 0 0 0 1 0 0 0 0 0 0 3.9330 -2.8960 1.7200 H 0 0 0 0 0 1 0 0 0 0 0 0 4.4970 -0.5060 -1.8130 H 0 0 0 0 0 1 0 0 0 0 0 0 5.7880 -2.9200 0.4150 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 2 5 1 0 2 6 1 0 3 7 1 0 3 19 1 0 3 20 1 0 4 8 2 0 4 21 1 0 5 9 1 0 6 10 2 0 6 22 1 0 7 9 1 0 7 11 1 0 7 23 1 0 8 10 1 0 8 24 1 0 9 25 1 0 9 26 1 0 10 12 1 0 11 13 2 0 11 14 1 0 12 27 1 0 13 15 1 0 13 28 1 0 14 16 2 0 14 29 1 0 15 17 2 0 15 30 1 0 16 17 1 0 16 31 1 0 17 18 1 0 18 32 1 0 M END > (3) 3 > (3) Equol > (3) 531-95-3 > (3) -8.200000000000000e-001 > (3) Phyto > (3) 3.670000000000000e+000 > (3) Oc1ccc(cc1)C2COc3cc(O)ccc3C2 $$$$ Daidzein RDKit 3D 29 31 0 0 0 0 0 0 0 0999 V2000 -0.0740 1.4950 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0290 0.0060 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 -0.6190 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 2.1360 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4240 0.1960 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 1.5640 -0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 2.2480 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 -2.0110 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6920 -0.3740 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 -0.6850 -0.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 3.2390 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 1.9810 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -1.7590 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7090 -2.5850 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7350 3.6740 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4200 2.6940 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 3.9530 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 -2.2780 -0.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9110 4.3470 0.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 3.2140 -0.4390 H 0 0 0 0 0 1 0 0 0 0 0 0 0.5650 -2.6490 -0.2280 H 0 0 0 0 0 1 0 0 0 0 0 0 4.5720 0.2540 -0.6910 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.0180 3.4590 -1.9520 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9960 1.2130 1.6100 H 0 0 0 0 0 1 0 0 0 0 0 0 2.8060 -3.6660 -0.4060 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.1030 2.4810 1.8100 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.1130 4.7120 -1.7350 H 0 0 0 0 0 1 0 0 0 0 0 0 5.0290 -3.2470 -0.6270 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.9970 5.0000 -0.4970 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 4 2 0 1 7 1 0 2 3 1 0 2 10 2 0 3 5 2 0 3 8 1 0 4 6 1 0 4 20 1 0 5 6 1 0 5 9 1 0 7 11 2 0 7 12 1 0 8 14 2 0 8 21 1 0 9 13 2 0 9 22 1 0 11 17 1 0 11 23 1 0 12 16 2 0 12 24 1 0 13 14 1 0 13 18 1 0 14 25 1 0 15 16 1 0 15 17 2 0 15 19 1 0 16 26 1 0 17 27 1 0 18 28 1 0 19 29 1 0 M END > (2) 4 > (2) 486-66-8 > (2) 2.55 > (2) -1.65 > (2) Daidzein > (2) O1C=C(C(=O)c2c1cc(O)cc2)c1ccc(O)cc1 > (2) Phyto $$$$ Formononetin RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -0.0110 1.4790 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -0.0110 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 -0.6540 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 2.1040 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 0.1460 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 1.5160 -0.4030 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2650 2.2480 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -2.0480 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4410 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0080 -0.6870 -0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5630 3.2640 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 1.9720 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 -1.8290 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 -2.6390 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 3.7070 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 2.6980 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 3.9890 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0960 -2.3640 -0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8750 4.3330 0.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2520 5.3140 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 3.1810 -0.3250 H 0 0 0 0 0 1 0 0 0 0 0 0 0.5630 -2.6750 -0.2180 H 0 0 0 0 0 1 0 0 0 0 0 0 4.6240 0.1750 -0.5430 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.8740 3.4960 -1.8730 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0010 1.1870 1.5980 H 0 0 0 0 0 1 0 0 0 0 0 0 2.7940 -3.7220 -0.3620 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.0930 2.4690 1.7500 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.9400 4.7640 -1.7120 H 0 0 0 0 0 1 0 0 0 0 0 0 5.0270 -3.3340 -0.5270 H 0 0 0 0 0 1 0 0 0 0 0 0 -6.2420 5.6890 -0.4450 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.3300 4.8800 -1.7240 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.5600 6.1620 -0.7110 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 4 2 0 1 7 1 0 2 3 1 0 2 10 2 0 3 5 2 0 3 8 1 0 4 6 1 0 4 21 1 0 5 6 1 0 5 9 1 0 7 11 2 0 7 12 1 0 8 14 2 0 8 22 1 0 9 13 2 0 9 23 1 0 11 17 1 0 11 24 1 0 12 16 2 0 12 25 1 0 13 14 1 0 13 18 1 0 14 26 1 0 15 16 1 0 15 17 2 0 15 19 1 0 16 27 1 0 17 28 1 0 18 29 1 0 19 20 1 0 20 30 1 0 20 31 1 0 20 32 1 0 M END > (3) 5 > (3) 485-72-3 > (3) 3.1099999 > (3) -2.98 > (3) Formononetin > (3) O1C=C(C(=O)c2c1cc(O)cc2)c1ccc(OC)cc1 > (3) Phyto $$$$ 4-n-Octylphenol RDKit 3D 37 37 0 0 0 0 0 0 0 0999 V2000 -0.0490 1.4000 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 0.0340 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 0.0090 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 2.1210 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 1.4360 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 -0.6740 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 2.0270 -0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7030 -0.7030 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1870 -0.9720 1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1370 -3.7660 4.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8080 -3.0120 4.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5200 -1.7220 1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.9900 2.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3320 -2.7410 2.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6130 -4.0370 5.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 -0.5400 -0.0300 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1440 3.2060 -0.0290 H 0 0 0 0 0 1 0 0 0 0 0 0 3.2880 2.0010 -0.0470 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1770 -1.7610 -0.0480 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1130 2.9870 -0.0160 H 0 0 0 0 0 1 0 0 0 0 0 0 4.4520 -0.1190 -0.6020 H 0 0 0 0 0 1 0 0 0 0 0 0 3.5950 -1.6470 -0.6000 H 0 0 0 0 0 1 0 0 0 0 0 0 3.4350 -1.5590 1.9190 H 0 0 0 0 0 1 0 0 0 0 0 0 4.2980 -0.0240 1.9160 H 0 0 0 0 0 1 0 0 0 0 0 0 9.9000 -3.1840 3.7250 H 0 0 0 0 0 1 0 0 0 0 0 0 9.0290 -4.7190 3.7240 H 0 0 0 0 0 1 0 0 0 0 0 0 7.9210 -2.0610 4.7790 H 0 0 0 0 0 1 0 0 0 0 0 0 7.0500 -3.5960 4.7790 H 0 0 0 0 0 1 0 0 0 0 0 0 6.2740 -1.1330 0.8410 H 0 0 0 0 0 1 0 0 0 0 0 0 5.4090 -2.6720 0.8420 H 0 0 0 0 0 1 0 0 0 0 0 0 5.2440 -2.5770 3.3420 H 0 0 0 0 0 1 0 0 0 0 0 0 6.1110 -1.0390 3.3410 H 0 0 0 0 0 1 0 0 0 0 0 0 7.2220 -3.6920 2.2780 H 0 0 0 0 0 1 0 0 0 0 0 0 8.0890 -2.1540 2.2810 H 0 0 0 0 0 1 0 0 0 0 0 0 9.7600 -3.1030 6.2240 H 0 0 0 0 0 1 0 0 0 0 0 0 10.5660 -4.5750 5.6560 H 0 0 0 0 0 1 0 0 0 0 0 0 8.8880 -4.6490 6.2200 H 0 0 0 0 0 1 0 0 0 0 0 0 1 3 2 0 1 4 1 0 1 7 1 0 2 5 1 0 2 6 2 0 2 8 1 0 3 6 1 0 3 16 1 0 4 5 2 0 4 17 1 0 5 18 1 0 6 19 1 0 7 20 1 0 8 9 1 0 8 21 1 0 8 22 1 0 9 12 1 0 9 23 1 0 9 24 1 0 10 11 1 0 10 15 1 0 10 25 1 0 10 26 1 0 11 14 1 0 11 27 1 0 11 28 1 0 12 13 1 0 12 29 1 0 12 30 1 0 13 14 1 0 13 31 1 0 13 32 1 0 14 33 1 0 14 34 1 0 15 35 1 0 15 36 1 0 15 37 1 0 M END > (4) 6 > (4) 1806-26-4 > (4) 5.5 > (4) -2.3099999 > (4) 4-n-Octylphenol > (4) Oc1ccc(cc1)CCCCCCCC > (4) Phenol $$$$ Fisetin RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -0.0810 1.3440 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 0.0430 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 2.0870 0.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2680 -0.6560 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 1.4790 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 0.1390 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 2.1110 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3560 2.2570 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 2.8070 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7150 -0.4370 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 3.5280 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 -1.8450 -0.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7410 3.5510 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 2.1750 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 -0.7090 -0.7560 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 2.8940 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.6830 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8160 0.3420 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2610 4.2320 2.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9460 4.1920 0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 2.4790 1.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 3.3040 0.9720 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1120 2.7940 2.0050 H 0 0 0 0 0 1 0 0 0 0 0 0 3.8540 -1.4840 -0.2200 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.8770 1.6510 -2.0950 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.7820 -1.6090 -0.9200 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.9960 2.9200 -2.0470 H 0 0 0 0 0 1 0 0 0 0 0 0 5.8030 -0.1090 0.4180 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.7130 5.0370 1.9250 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.3510 3.9620 0.8790 H 0 0 0 0 0 1 0 0 0 0 0 0 6.4940 1.9540 1.0630 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 7 1 0 2 4 1 0 2 15 1 0 3 5 1 0 4 6 1 0 4 12 2 0 5 6 2 0 5 8 1 0 6 10 1 0 7 9 2 0 7 14 1 0 8 17 2 0 8 22 1 0 9 11 1 0 9 23 1 0 10 18 2 0 10 24 1 0 11 13 2 0 11 19 1 0 13 16 1 0 13 20 1 0 14 16 2 0 14 25 1 0 15 26 1 0 16 27 1 0 17 18 1 0 17 21 1 0 18 28 1 0 19 29 1 0 20 30 1 0 21 31 1 0 M END > (5) 15 > (5) 528-48-3 > (5) 1.1799999 > (5) -2.3499999 > (5) Fisetin > (5) O1c2c(ccc(O)c2)C(=O)C(O)=C1c1cc(O)c(O)cc1 > (5) Phyto $$$$ Triphenylethylene RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 -0.0980 1.5650 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 0.2280 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 2.1480 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 2.4010 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 -0.5870 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 1.9550 -1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8920 2.1960 1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 3.4450 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 2.9370 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5570 -0.3490 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4530 -1.6570 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 3.5050 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1910 2.5230 -1.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 3.0030 2.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 4.2520 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5880 -2.4610 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6920 -1.1530 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7080 -2.2070 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3990 4.0290 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7790 3.2970 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 -0.3650 -0.3840 H 0 0 0 0 0 1 0 0 0 0 0 0 1.4840 1.3660 -2.1990 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.5600 1.4040 2.3600 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.2000 3.6320 -1.3190 H 0 0 0 0 0 1 0 0 0 0 0 0 1.3430 3.1120 1.7490 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.5570 0.4640 -1.5320 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.5870 -1.8670 1.5180 H 0 0 0 0 0 1 0 0 0 0 0 0 3.5650 4.1120 1.3730 H 0 0 0 0 0 1 0 0 0 0 0 0 3.7110 2.3640 -2.5490 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.4590 2.8320 3.0280 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.0970 5.0560 -0.6310 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.5980 -3.2850 1.7200 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.5620 -0.9570 -1.3120 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.5920 -2.8330 0.3120 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.2350 4.6570 1.5370 H 0 0 0 0 0 1 0 0 0 0 0 0 4.7590 3.7390 -0.7700 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 3 1 3 1 0 1 4 1 0 2 5 1 0 2 21 1 0 3 6 2 0 3 9 1 0 4 7 2 0 4 8 1 0 5 10 2 0 5 11 1 0 6 13 1 0 6 22 1 0 7 14 1 0 7 23 1 0 8 15 2 0 8 24 1 0 9 12 2 0 9 25 1 0 10 17 1 0 10 26 1 0 11 16 2 0 11 27 1 0 12 20 1 0 12 28 1 0 13 20 2 0 13 29 1 0 14 19 2 0 14 30 1 0 15 19 1 0 15 31 1 0 16 18 1 0 16 32 1 0 17 18 2 0 17 33 1 0 18 34 1 0 19 35 1 0 20 36 1 0 M END > (6) 18 > (6) 58-72-0 > (6) 5.4899998 > (6) -2.78 > (6) Triphenylethylene > (6) c1ccccc1C(=Cc1ccccc1)c1ccccc1 > (6) DES $$$$ 6-Hydroxyflavone RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 -0.0660 1.3080 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 0.0000 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.1600 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.6740 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 2.0990 -0.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 1.5110 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7590 -0.3870 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 2.0370 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 -1.8660 0.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3790 2.3280 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8460 0.4360 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 1.7890 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0890 -0.1260 -0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 3.3090 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4740 1.5000 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 2.2110 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 4.0190 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7650 3.4680 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 -0.6070 0.6320 H 0 0 0 0 0 1 0 0 0 0 0 0 3.9160 -1.4390 0.3920 H 0 0 0 0 0 1 0 0 0 0 0 0 3.2320 3.3820 -0.6210 H 0 0 0 0 0 1 0 0 0 0 0 0 5.5130 2.4360 -0.6100 H 0 0 0 0 0 1 0 0 0 0 0 0 6.7480 0.5580 -0.2900 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.5960 3.7560 1.1560 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.4270 0.5280 -1.0580 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.5400 1.7840 -1.1160 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.7220 5.0010 1.0720 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.7000 4.0200 -0.0570 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 8 1 0 2 4 1 0 2 19 1 0 3 4 1 0 3 6 2 0 3 7 1 0 4 9 2 0 5 6 1 0 6 10 1 0 7 11 2 0 7 20 1 0 8 14 2 0 8 15 1 0 10 12 2 0 10 21 1 0 11 12 1 0 11 13 1 0 12 22 1 0 13 23 1 0 14 17 1 0 14 24 1 0 15 16 2 0 15 25 1 0 16 18 1 0 16 26 1 0 17 18 2 0 17 27 1 0 18 28 1 0 M END > (7) 26 > (7) 6665-83-4 > (7) 3.03 > (7) -3.4100001 > (7) 6-Hydroxyflavone > (7) O1c2c(cc(O)cc2)C(=O)C=C1c1ccccc1 > (7) Phyto $$$$ 2-sec-Butylphenol RDKit 3D 25 25 0 0 1 0 0 0 0 0999 V2000 -0.0170 1.3910 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 -0.0100 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 2.2170 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -0.6510 -0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 2.0200 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 -0.7610 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 3.1100 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 3.0190 1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 3.7930 -1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 1.2720 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 -0.1170 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 1.5400 0.0130 H 0 0 0 0 0 1 0 0 0 0 0 0 1.0690 -1.6080 -0.1580 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3460 3.1030 0.1200 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1400 -1.8460 -0.1350 H 0 0 0 0 0 1 0 0 0 0 0 0 0.5710 3.8790 -1.2060 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1720 2.4990 -2.1140 H 0 0 0 0 0 1 0 0 0 0 0 0 0.6190 3.8120 1.3930 H 0 0 0 0 0 1 0 0 0 0 0 0 2.3570 3.4890 1.4290 H 0 0 0 0 0 1 0 0 0 0 0 0 1.2390 2.3690 2.2090 H 0 0 0 0 0 1 0 0 0 0 0 0 2.8870 4.5160 -0.5820 H 0 0 0 0 0 1 0 0 0 0 0 0 2.7400 4.3350 -2.3320 H 0 0 0 0 0 1 0 0 0 0 0 0 3.5180 3.0600 -1.3800 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.4160 1.7770 0.0830 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.3180 -0.6970 -0.0450 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 5 1 0 2 4 1 0 2 6 1 0 3 7 1 0 3 8 1 0 3 12 1 0 4 13 1 0 5 10 2 0 5 14 1 0 6 11 2 0 6 15 1 0 7 9 1 0 7 16 1 0 7 17 1 0 8 18 1 0 8 19 1 0 8 20 1 0 9 21 1 0 9 22 1 0 9 23 1 0 10 11 1 0 10 24 1 0 11 25 1 0 M END > (8) 30 > (8) 89-72-5 > (8) 3.27 > (8) 3.46 > (8) -3.54 > (8) 2-sec-Butylphenol > (8) Oc1ccccc1C(CC)C > (8) Phenol $$$$ 4-sec-Butylphenol RDKit 3D 25 25 0 0 1 0 0 0 0 0999 V2000 0.0130 1.4340 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 0.0310 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 2.1090 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 0.0110 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 2.1870 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -0.6770 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 1.4010 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 -0.7200 0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 3.0790 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 2.9740 -1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 3.6800 1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 -0.5220 0.1040 H 0 0 0 0 0 1 0 0 0 0 0 0 1.2760 3.1950 -0.0670 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1220 1.4480 0.0350 H 0 0 0 0 0 1 0 0 0 0 0 0 1.2150 -1.7620 0.1260 H 0 0 0 0 0 1 0 0 0 0 0 0 3.3860 1.9490 -0.0450 H 0 0 0 0 0 1 0 0 0 0 0 0 4.3330 -0.1100 0.0240 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.7090 3.8930 1.2310 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.2200 2.4850 2.1510 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.7630 3.8070 -1.3650 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.4810 3.3860 -1.3910 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3050 2.3280 -2.1710 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.0650 4.3840 0.6170 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.8940 4.2280 2.3670 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.6000 2.9000 1.4330 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 5 1 0 2 6 1 0 2 12 1 0 3 7 2 0 3 13 1 0 4 6 2 0 4 7 1 0 4 8 1 0 5 9 1 0 5 10 1 0 5 14 1 0 6 15 1 0 7 16 1 0 8 17 1 0 9 11 1 0 9 18 1 0 9 19 1 0 10 20 1 0 10 21 1 0 10 22 1 0 11 23 1 0 11 24 1 0 11 25 1 0 M END > (9) 31 > (9) 99-71-8 > (9) 3.0799999 > (9) 3.46 > (9) -3.3699999 > (9) 4-sec-Butylphenol > (9) Oc1ccc(cc1)C(CC)C > (9) Phenol $$$$ 3'-hydroxyflavanone RDKit 3D 30 32 0 0 1 0 0 0 0 0999 V2000 0.0200 1.3900 -0.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1080 -0.0430 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 1.2640 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -0.0450 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 1.9180 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -0.5260 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 -0.5380 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 -0.6640 1.7400 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 -1.7650 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0320 -2.2480 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 -3.4490 -1.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6140 1.8570 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 3.1870 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4730 0.1780 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 -0.3140 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0640 -1.5320 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8030 3.1190 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 3.7850 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -0.4270 -0.9530 H 0 0 0 0 0 1 0 0 0 0 0 0 0.2030 -0.1280 2.1130 H 0 0 0 0 0 1 0 0 0 0 0 0 0.6840 -1.6200 1.2640 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9430 -2.3540 -1.1900 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.2020 -3.6650 -1.2510 H 0 0 0 0 0 1 0 0 0 0 0 0 4.4450 1.3480 1.0950 H 0 0 0 0 0 1 0 0 0 0 0 0 0.6420 3.7090 -1.0690 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.2720 1.1260 0.9990 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.5770 0.2540 0.9620 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.0840 -1.9010 -0.1300 H 0 0 0 0 0 1 0 0 0 0 0 0 4.7830 3.5890 0.0860 H 0 0 0 0 0 1 0 0 0 0 0 0 2.8810 4.7720 -0.9830 H 0 0 0 0 0 1 0 0 0 0 0 0 1 4 1 0 1 5 1 0 2 3 1 0 2 6 1 0 2 8 2 0 3 5 2 0 3 12 1 0 4 6 1 0 4 7 1 0 4 19 1 0 5 13 1 0 6 20 1 0 6 21 1 0 7 9 2 0 7 14 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 16 2 0 11 23 1 0 12 17 2 0 12 24 1 0 13 18 2 0 13 25 1 0 14 15 2 0 14 26 1 0 15 16 1 0 15 27 1 0 16 28 1 0 17 18 1 0 17 29 1 0 18 30 1 0 M END > (10) 44 > (10) 2.8 > (10) -2.78 > (10) 3'-hydroxyflavanone > (10) O1c2c(cccc2)C(=O)CC1c1cc(O)ccc1 > (10) Phyto $$$$ o,p'-DDT RDKit 3D 28 29 0 0 1 0 0 0 0 0999 V2000 0.0610 1.7640 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 0.2010 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 -0.3940 1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -0.4620 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6280 -1.6300 1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 2.6390 -0.7280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 2.1880 -1.3030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4290 2.4730 1.4400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9770 -0.5310 -1.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 -1.0280 -2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 -1.6870 -3.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 -2.5500 1.1590 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -1.6350 -3.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 -1.1380 -2.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 -2.4360 -5.2880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 0.2400 1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 -2.1820 2.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -0.3150 2.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 -1.5230 3.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 -0.1210 0.1410 H 0 0 0 0 0 1 0 0 0 0 0 0 2.7720 -0.1170 -1.1640 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3970 -1.0040 -1.9220 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.7700 -2.0650 -4.0450 H 0 0 0 0 0 1 0 0 0 0 0 0 3.3730 -1.1790 -3.2840 H 0 0 0 0 0 1 0 0 0 0 0 0 2.5150 1.1780 1.2780 H 0 0 0 0 0 1 0 0 0 0 0 0 1.0490 -3.1320 3.2240 H 0 0 0 0 0 1 0 0 0 0 0 0 3.7320 0.2020 3.1310 H 0 0 0 0 0 1 0 0 0 0 0 0 3.0200 -1.9520 4.1270 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 4 1 0 2 20 1 0 3 5 2 0 3 16 1 0 4 9 2 0 4 10 1 0 5 12 1 0 5 17 1 0 9 14 1 0 9 21 1 0 10 13 2 0 10 22 1 0 11 13 1 0 11 14 2 0 11 15 1 0 13 23 1 0 14 24 1 0 16 18 2 0 16 25 1 0 17 19 2 0 17 26 1 0 18 19 1 0 18 27 1 0 19 28 1 0 M END > (11) 45 > (11) 789-02-6 > (11) 6.79 > (11) -2.8499999 > (11) o,p'-DDT > (11) Clc1ccccc1C(C(Cl)(Cl)Cl)c1ccc(Cl)cc1 > (11) DDT $$$$ 2,3,4,5-Tetrachloro-4'-biphenylol RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 0.0430 1.4480 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 0.0380 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 2.1370 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 -0.6950 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 1.4100 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3290 0.0130 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -2.1650 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 2.3400 0.8450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 3.8740 -0.0160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -0.8240 0.8780 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 -2.8780 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 -2.8840 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8280 2.1720 -0.8430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 -4.9640 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 -4.2730 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 -4.2810 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 -6.3260 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2240 -0.5390 -0.6390 H 0 0 0 0 0 1 0 0 0 0 0 0 2.1530 -2.3500 1.9580 H 0 0 0 0 0 1 0 0 0 0 0 0 0.3080 -2.3570 -1.9470 H 0 0 0 0 0 1 0 0 0 0 0 0 2.2440 -4.8190 1.9030 H 0 0 0 0 0 1 0 0 0 0 0 0 0.4020 -4.8100 -1.9870 H 0 0 0 0 0 1 0 0 0 0 0 0 1.0220 -6.6720 -0.8430 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 8 1 0 2 4 1 0 2 10 1 0 3 5 2 0 3 9 1 0 4 6 2 0 4 7 1 0 5 6 1 0 5 13 1 0 6 18 1 0 7 11 2 0 7 12 1 0 11 15 1 0 11 19 1 0 12 16 2 0 12 20 1 0 14 15 2 0 14 16 1 0 14 17 1 0 15 21 1 0 16 22 1 0 17 23 1 0 M END > (12) 51 > (12) 5.8499999 > (12) -0.63999999 > (12) 2,3,4,5-Tetrachloro-4'-biphenylol > (12) Clc1c(cc(Cl)c(Cl)c1Cl)-c1ccc(O)cc1 > (12) PCB $$$$ 2,5-Dichloro-4'-biphenylol RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 0.0260 1.4600 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 -0.0100 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 2.2260 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 2.1420 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 -0.7330 -1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6020 -0.7220 1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 3.6260 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 3.5380 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 1.4890 -0.7320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 -2.8120 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 4.2820 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 -2.1190 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5720 -2.1310 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 4.3440 0.6390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -4.1750 0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0690 1.5760 0.5030 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.0130 -0.2070 -1.9110 H 0 0 0 0 0 1 0 0 0 0 0 0 1.0620 -0.1910 1.8740 H 0 0 0 0 0 1 0 0 0 0 0 0 2.0040 4.2110 -0.5550 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.1080 5.3680 -0.0220 H 0 0 0 0 0 1 0 0 0 0 0 0 1.0410 -2.6620 1.8820 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.0310 -2.6630 -1.8910 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.4290 -4.5190 -0.7360 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 2 5 2 0 2 6 1 0 3 7 1 0 3 9 1 0 4 8 2 0 4 16 1 0 5 13 1 0 5 17 1 0 6 12 2 0 6 18 1 0 7 11 2 0 7 19 1 0 8 11 1 0 8 14 1 0 10 12 1 0 10 13 2 0 10 15 1 0 11 20 1 0 12 21 1 0 13 22 1 0 15 23 1 0 M END > (13) 55 > (13) 53905-28-5 > (13) 4.5700002 > (13) -1.4400001 > (13) 2,5-Dichloro-4'-biphenylol > (13) Clc1ccc(Cl)cc1-c1ccc(O)cc1 > (13) PCB $$$$ 3,3',5,5'-Tetrachloro-4,4'-biphenyldiol RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 -0.0820 1.3700 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1910 -2.0210 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7030 -0.6770 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 0.0260 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -0.7390 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 0.0690 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0700 -2.6330 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 2.0000 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 -0.5950 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 -1.9700 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 1.3370 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8430 -0.0740 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1880 -4.2200 1.0880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4280 0.0660 -1.3870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 3.6080 1.0720 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 -0.7580 -1.1230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -2.6670 -0.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 2.0140 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 -1.6050 -0.9430 H 0 0 0 0 0 1 0 0 0 0 0 0 2.9800 -2.4630 0.9010 H 0 0 0 0 0 1 0 0 0 0 0 0 3.1820 1.8450 0.8210 H 0 0 0 0 0 1 0 0 0 0 0 0 4.7700 0.9220 -1.0840 H 0 0 0 0 0 1 0 0 0 0 0 0 7.2840 -3.5430 0.2370 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1540 2.9030 0.3660 H 0 0 0 0 0 1 0 0 0 0 0 0 1 6 2 0 1 8 1 0 1 18 1 0 2 5 2 0 2 7 1 0 2 17 1 0 3 4 1 0 3 10 1 0 3 12 2 0 4 9 2 0 4 11 1 0 5 12 1 0 5 14 1 0 6 9 1 0 6 16 1 0 7 10 2 0 7 13 1 0 8 11 2 0 8 15 1 0 9 19 1 0 10 20 1 0 11 21 1 0 12 22 1 0 17 23 1 0 18 24 1 0 M END > (14) 56 > (14) 13049-13-3 > (14) 5.3699999 > (14) -3.25 > (14) 3,3',5,5'-Tetrachloro-4,4'-biphenyldiol > (14) Clc1cc(cc(Cl)c1O)-c1cc(Cl)c(O)c(Cl)c1 > (14) PCB $$$$ 2-Chloro-4-biphenylol RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 0.0020 1.3790 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 -0.0040 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 2.0850 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 -0.6510 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 -0.7910 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 1.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 2.2660 0.6730 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 0.0530 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5460 2.1460 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 -1.6310 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 -0.7310 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 -1.4860 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 -2.3850 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6320 -2.3120 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 3.1510 0.4920 H 0 0 0 0 0 1 0 0 0 0 0 0 1.2020 -1.7190 -0.4650 H 0 0 0 0 0 1 0 0 0 0 0 0 3.3190 -0.4770 -0.4880 H 0 0 0 0 0 1 0 0 0 0 0 0 4.2910 1.5590 -0.2140 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9170 -1.6970 1.9620 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9360 -0.0920 -1.9130 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.0110 -1.4280 -1.9100 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.9960 -3.0280 1.9460 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.5470 -2.8990 0.0150 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 7 1 0 2 4 1 0 2 5 1 0 3 6 2 0 3 15 1 0 4 8 2 0 4 16 1 0 5 10 2 0 5 11 1 0 6 8 1 0 6 9 1 0 8 17 1 0 9 18 1 0 10 13 1 0 10 19 1 0 11 12 2 0 11 20 1 0 12 14 1 0 12 21 1 0 13 14 2 0 13 22 1 0 14 23 1 0 M END > (15) 57 > (15) 92-04-6 > (15) 3.9200001 > (15) -2.77 > (15) 2-Chloro-4-biphenylol > (15) Clc1cc(O)ccc1-c1ccccc1 > (15) PCB $$$$ 4-Chloro-4'-biphenylol RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 0.0020 1.4600 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 -0.0130 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.7500 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1190 -0.7240 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 2.1940 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 2.1750 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -2.8270 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 4.2690 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0580 -2.1480 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -2.1220 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 3.5710 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 3.5930 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 -4.5470 -0.0340 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 5.6320 -0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 -0.2350 0.8980 H 0 0 0 0 0 1 0 0 0 0 0 0 1.9750 -0.1890 -0.9330 H 0 0 0 0 0 1 0 0 0 0 0 0 1.9040 1.6760 1.0080 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9050 1.6460 -1.0280 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9100 -2.6940 0.8780 H 0 0 0 0 0 1 0 0 0 0 0 0 1.9970 -2.6480 -0.9320 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9210 4.1100 -1.0020 H 0 0 0 0 0 1 0 0 0 0 0 0 1.8810 4.1270 1.0130 H 0 0 0 0 0 1 0 0 0 0 0 0 0.7050 5.9860 0.4290 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 6 1 0 2 3 2 0 2 4 1 0 3 9 1 0 3 15 1 0 4 10 2 0 4 16 1 0 5 12 1 0 5 17 1 0 6 11 2 0 6 18 1 0 7 9 2 0 7 10 1 0 7 13 1 0 8 11 1 0 8 12 2 0 8 14 1 0 9 19 1 0 10 20 1 0 11 21 1 0 12 22 1 0 14 23 1 0 M END > (16) 58 > (16) 28034-99-3 > (16) 3.9200001 > (16) -2.1800001 > (16) 4-Chloro-4'-biphenylol > (16) Clc1ccc(cc1)-c1ccc(O)cc1 > (16) PCB $$$$ 4-tert-Butylphenol RDKit 3D 25 25 0 0 0 0 0 0 0 0999 V2000 0.0030 1.5240 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 -0.0140 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 -0.7510 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 -0.7440 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0390 -2.8350 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 -2.1430 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 -2.1500 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 -4.1980 -0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 2.1830 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 2.0370 -1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 2.0150 1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 -0.2380 0.0150 H 0 0 0 0 0 1 0 0 0 0 0 0 2.2080 -0.2480 -0.0300 H 0 0 0 0 0 1 0 0 0 0 0 0 2.1810 -2.6880 -0.0460 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1170 -2.6760 -0.0020 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.8230 -4.5400 -0.0270 H 0 0 0 0 0 1 0 0 0 0 0 0 1.9730 1.9100 -0.8930 H 0 0 0 0 0 1 0 0 0 0 0 0 1.9870 1.8940 0.8830 H 0 0 0 0 0 1 0 0 0 0 0 0 1.3220 3.2770 0.0130 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.2680 1.6820 -2.1610 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.7590 3.1320 -1.2720 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.7900 1.7040 -1.2630 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.2360 1.6420 2.1830 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.7710 1.6840 1.3090 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.7360 3.1100 1.3290 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 10 1 0 1 11 1 0 2 3 2 0 2 4 1 0 3 7 1 0 3 12 1 0 4 6 2 0 4 13 1 0 5 6 1 0 5 7 2 0 5 8 1 0 6 14 1 0 7 15 1 0 8 16 1 0 9 17 1 0 9 18 1 0 9 19 1 0 10 20 1 0 10 21 1 0 10 22 1 0 11 23 1 0 11 24 1 0 11 25 1 0 M END > (17) 63 > (17) 98-54-4 > (17) 3.3099999 > (17) 3.4200001 > (17) -3.6099999 > (17) 4-tert-Butylphenol > (17) Oc1ccc(cc1)C(C)(C)C > (17) Phenol $$$$ Dihydrotestosterone RDKit 3D 51 54 0 0 1 0 0 0 0 0999 V2000 -0.1740 1.7250 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 -2.4600 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 0.1530 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 -1.9070 -1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 -0.3750 -1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 2.1610 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 -1.9970 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 -0.4630 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 2.2020 1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 0.1420 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 -2.6770 -2.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 -3.9680 -1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 3.6700 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 1.6620 -1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 4.1450 1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7100 -4.0730 -2.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 4.9490 2.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 3.6980 1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 2.3680 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5910 -2.0380 -2.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 -4.7460 -1.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2910 -0.2220 0.7920 H 0 0 0 0 0 1 0 0 0 0 0 0 1.0060 -2.2340 -0.3530 H 0 0 0 0 0 1 0 0 0 0 0 0 0.2020 -0.0130 -2.2630 H 0 0 0 0 0 1 0 0 0 0 0 0 1.7530 1.6850 0.9550 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.2080 -2.4280 0.6950 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.6740 -2.3570 -0.2690 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.2520 -0.0330 -0.8750 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1220 -0.2130 0.8630 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.4300 1.6530 2.1400 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9300 1.9660 1.2760 H 0 0 0 0 0 1 0 0 0 0 0 0 2.6280 -0.1630 -2.1600 H 0 0 0 0 0 1 0 0 0 0 0 0 2.5980 -0.3100 -0.4070 H 0 0 0 0 0 1 0 0 0 0 0 0 2.4290 -2.7370 -2.1620 H 0 0 0 0 0 1 0 0 0 0 0 0 1.2570 -2.2100 -3.3760 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.2780 -4.3310 -0.4720 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1830 4.2420 -0.6250 H 0 0 0 0 0 1 0 0 0 0 0 0 2.5650 3.8970 0.4180 H 0 0 0 0 0 1 0 0 0 0 0 0 3.1960 1.9570 -1.0160 H 0 0 0 0 0 1 0 0 0 0 0 0 1.8000 2.1280 -2.0670 H 0 0 0 0 0 1 0 0 0 0 0 0 1.4020 -4.8240 -1.9910 H 0 0 0 0 0 1 0 0 0 0 0 0 0.4500 -4.3830 -3.4040 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.0740 3.9190 2.5720 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3080 4.2910 0.8610 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.5090 2.0300 -2.1870 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.8280 3.4590 -1.2260 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9740 2.1350 -1.2120 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.6930 -0.9530 -2.8300 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.6050 -2.4540 -2.7470 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.0890 -2.3890 -3.6420 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.2960 -5.6650 -2.0280 H 0 0 0 0 0 1 0 0 0 0 0 0 1 3 1 0 1 6 1 0 1 9 1 0 1 19 1 0 2 4 1 0 2 7 1 0 2 12 1 0 2 20 1 0 3 5 1 0 3 8 1 0 3 22 1 0 4 5 1 0 4 11 1 0 4 23 1 0 5 10 1 0 5 24 1 0 6 13 1 0 6 14 1 0 6 25 1 0 7 8 1 0 7 26 1 0 7 27 1 0 8 28 1 0 8 29 1 0 9 18 1 0 9 30 1 0 9 31 1 0 10 14 1 0 10 32 1 0 10 33 1 0 11 16 1 0 11 34 1 0 11 35 1 0 12 16 1 0 12 21 1 0 12 36 1 0 13 15 1 0 13 37 1 0 13 38 1 0 14 39 1 0 14 40 1 0 15 17 2 0 15 18 1 0 16 41 1 0 16 42 1 0 18 43 1 0 18 44 1 0 19 45 1 0 19 46 1 0 19 47 1 0 20 48 1 0 20 49 1 0 20 50 1 0 21 51 1 0 M END > (18) 86 > (18) 521-18-6 > (18) 3.55 > (18) 3.0699999 > (18) -2.8900001 > (18) Dihydrotestosterone > (18) OC1CCC2C3C(CCC12C)C1(C(CC(=O)CC1)CC3)C > (18) Steroid $$$$ Estrone RDKit 3D 42 45 0 0 1 0 0 0 0 0999 V2000 0.0230 1.6140 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 0.0730 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 -0.4140 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 0.0600 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 -0.4570 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0630 -1.6170 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 1.7640 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 2.0950 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2810 1.5910 -0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 -0.3340 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 -1.9360 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9180 0.1480 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9590 -2.3410 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3740 -2.1050 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2580 0.5640 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 2.7350 -0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4340 -1.4740 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2170 -0.3510 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 2.3340 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6820 -1.9970 -0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 -0.3120 -0.8870 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.8010 0.0130 1.3720 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0550 -0.4200 -1.6620 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.4010 1.7400 -2.0340 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.8220 3.1900 -1.1480 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.7910 2.1290 -0.1610 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.7950 1.8720 -1.8960 H 0 0 0 0 0 1 0 0 0 0 0 0 1.3750 -1.3920 0.9160 H 0 0 0 0 0 1 0 0 0 0 0 0 0.8890 -0.1460 2.0730 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.8350 -2.3210 1.2710 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3070 -2.4040 -0.4240 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.7800 1.0180 -1.8180 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.0700 -3.4230 0.8310 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.0770 -2.1330 2.0410 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.5700 -2.9850 0.9870 H 0 0 0 0 0 1 0 0 0 0 0 0 2.9150 0.8640 1.3460 H 0 0 0 0 0 1 0 0 0 0 0 0 2.8260 0.0770 -0.2720 H 0 0 0 0 0 1 0 0 0 0 0 0 -7.0340 0.1470 -1.5550 H 0 0 0 0 0 1 0 0 0 0 0 0 0.2520 2.0330 2.2360 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.4140 2.1650 1.6680 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.2370 3.4170 1.2760 H 0 0 0 0 0 1 0 0 0 0 0 0 -8.3170 -1.4570 -0.5860 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 8 1 0 1 19 1 0 2 3 1 0 2 10 1 0 2 21 1 0 3 4 1 0 3 11 1 0 3 22 1 0 4 5 1 0 4 9 1 0 4 23 1 0 5 6 2 0 5 12 1 0 6 13 1 0 6 14 1 0 7 15 1 0 7 16 2 0 8 9 1 0 8 24 1 0 8 25 1 0 9 26 1 0 9 27 1 0 10 15 1 0 10 28 1 0 10 29 1 0 11 13 1 0 11 30 1 0 11 31 1 0 12 18 2 0 12 32 1 0 13 33 1 0 13 34 1 0 14 17 2 0 14 35 1 0 15 36 1 0 15 37 1 0 17 18 1 0 17 20 1 0 18 38 1 0 19 39 1 0 19 40 1 0 19 41 1 0 20 42 1 0 M END > (19) 89 > (19) 53-16-7 > (19) 3.1300001 > (19) 3.4300001 > (19) 0.86000001 > (19) Estrone > (19) Oc1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C > (19) Steroid $$$$ Ethynylestradiol RDKit 3D 46 49 0 0 1 0 0 0 0 0999 V2000 0.0350 1.6340 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 0.0930 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5170 -0.3860 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 0.1530 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8690 -0.3680 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 1.7990 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 -1.5620 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0730 1.5930 -1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 2.1780 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 1.6930 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 -0.3480 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 -1.9120 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 1.4310 -2.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9490 0.2700 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0370 -2.3220 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 0.6970 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4400 -2.0510 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4870 -1.3860 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 3.0720 0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2520 -0.2290 -1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4220 2.2980 1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7410 -1.9090 -0.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 -0.2890 -0.8590 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.8640 -0.0050 1.3580 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0830 -0.2740 -1.6950 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.4790 1.8490 -1.9800 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.8300 3.2740 -1.0180 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.8080 2.1870 -0.0420 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.8340 2.0350 -1.7860 H 0 0 0 0 0 1 0 0 0 0 0 0 1.3770 -1.3560 0.8630 H 0 0 0 0 0 1 0 0 0 0 0 0 0.6680 -0.3530 2.1330 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9150 -2.3390 1.1530 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3770 -2.3360 -0.5470 H 0 0 0 0 0 1 0 0 0 0 0 0 2.8550 1.2870 -3.5060 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.7970 1.1670 -1.8260 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.1550 -3.3970 0.6570 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.1660 -2.1530 1.9140 H 0 0 0 0 0 1 0 0 0 0 0 0 2.4220 1.1060 1.8920 H 0 0 0 0 0 1 0 0 0 0 0 0 3.0400 0.2220 0.5060 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.6500 -2.9580 0.7770 H 0 0 0 0 0 1 0 0 0 0 0 0 1.6790 3.7280 -0.2080 H 0 0 0 0 0 1 0 0 0 0 0 0 -7.0590 0.2950 -1.6400 H 0 0 0 0 0 1 0 0 0 0 0 0 0.1770 1.9760 2.3210 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.4650 2.0860 1.7130 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.3330 3.3890 1.4000 H 0 0 0 0 0 1 0 0 0 0 0 0 -8.3640 -1.3400 -0.7670 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 1 21 1 0 2 3 1 0 2 11 1 0 2 23 1 0 3 4 1 0 3 12 1 0 3 24 1 0 4 5 1 0 4 10 1 0 4 25 1 0 5 7 2 0 5 14 1 0 6 8 1 0 6 16 1 0 6 19 1 0 7 15 1 0 7 17 1 0 8 13 3 0 9 10 1 0 9 26 1 0 9 27 1 0 10 28 1 0 10 29 1 0 11 16 1 0 11 30 1 0 11 31 1 0 12 15 1 0 12 32 1 0 12 33 1 0 13 34 1 0 14 20 2 0 14 35 1 0 15 36 1 0 15 37 1 0 16 38 1 0 16 39 1 0 17 18 2 0 17 40 1 0 18 20 1 0 18 22 1 0 19 41 1 0 20 42 1 0 21 43 1 0 21 44 1 0 21 45 1 0 22 46 1 0 M END > (20) 90 > (20) 57-63-6 > (20) 3.6700001 > (20) 4.1199999 > (20) 2.28 > (20) Ethynylestradiol > (20) OC1(CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3)C#C > (20) Steroid $$$$ 2-OH-Estradiol RDKit 3D 45 48 0 0 1 0 0 0 0 0999 V2000 -0.0970 1.6040 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 -0.3790 -2.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 0.0680 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9760 0.1080 -1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5050 -0.3960 -1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 -1.5470 -3.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7590 0.2680 -3.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 2.1080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 1.6380 -1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3720 -0.2060 -4.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 -2.0010 -4.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8690 -1.3170 -5.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 -1.9190 -1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 -0.3400 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7780 1.7350 1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9480 -2.3080 -2.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 0.6840 1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4940 0.4280 -4.9440 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 -1.7430 -6.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 2.3310 -1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 3.0250 1.6800 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 -0.3380 0.7130 H 0 0 0 0 0 1 0 0 0 0 0 0 2.5530 -0.3690 -0.7140 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.0900 0.0210 -2.2350 H 0 0 0 0 0 1 0 0 0 0 0 0 4.1950 1.1350 -2.8570 H 0 0 0 0 0 1 0 0 0 0 0 0 1.9050 1.7360 0.8660 H 0 0 0 0 0 1 0 0 0 0 0 0 1.3820 3.2030 0.0540 H 0 0 0 0 0 1 0 0 0 0 0 0 1.6820 2.1770 -2.1510 H 0 0 0 0 0 1 0 0 0 0 0 0 3.1220 1.9390 -1.1810 H 0 0 0 0 0 1 0 0 0 0 0 0 2.4030 -2.8780 -5.1580 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.5090 -2.3280 -1.3900 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1560 -2.3750 -0.8160 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.5400 -1.3620 0.6910 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1740 -0.2810 -0.5560 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.0810 1.4820 2.2300 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1570 -3.3850 -2.9820 H 0 0 0 0 0 1 0 0 0 0 0 0 0.1260 -2.1230 -3.6700 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0040 0.2020 2.3580 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.8760 1.1300 1.1440 H 0 0 0 0 0 1 0 0 0 0 0 0 6.0730 -0.2620 -5.3130 H 0 0 0 0 0 1 0 0 0 0 0 0 4.6320 -0.9410 -6.8420 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.5610 2.1460 -2.0530 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9040 3.4160 -0.8870 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9850 2.0320 -1.0290 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.5540 3.6520 1.6250 H 0 0 0 0 0 1 0 0 0 0 0 0 1 3 1 0 1 8 1 0 1 15 1 0 1 20 1 0 2 4 1 0 2 6 1 0 2 7 2 0 3 5 1 0 3 14 1 0 3 22 1 0 4 5 1 0 4 9 1 0 4 23 1 0 5 13 1 0 5 24 1 0 6 11 2 0 6 16 1 0 7 10 1 0 7 25 1 0 8 9 1 0 8 26 1 0 8 27 1 0 9 28 1 0 9 29 1 0 10 12 2 0 10 18 1 0 11 12 1 0 11 30 1 0 12 19 1 0 13 16 1 0 13 31 1 0 13 32 1 0 14 17 1 0 14 33 1 0 14 34 1 0 15 17 1 0 15 21 1 0 15 35 1 0 16 36 1 0 16 37 1 0 17 38 1 0 17 39 1 0 18 40 1 0 19 41 1 0 20 42 1 0 20 43 1 0 20 44 1 0 21 45 1 0 M END > (21) 95 > (21) 362-05-0 > (21) 3.46 > (21) 1.47 > (21) 2-OH-Estradiol > (21) OC1CCC2C3C(CCC12C)c1cc(O)c(O)cc1CC3 > (21) Steroid $$$$ Nonylphenol RDKit 3D 40 40 0 0 0 0 0 0 0 0999 V2000 -0.0550 1.4020 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 0.0370 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 0.0120 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 2.1240 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 1.4390 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 -0.6710 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 2.0300 -0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 -0.7000 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1800 -0.9670 1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6030 -4.0290 5.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1300 -3.7600 4.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -3.0040 4.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5140 -1.7150 1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9940 -1.9830 2.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3260 -2.7340 2.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9230 -4.7830 5.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9810 -0.5390 -0.0460 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1380 3.2090 -0.0480 H 0 0 0 0 0 1 0 0 0 0 0 0 3.2810 2.0050 -0.0560 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1710 -1.7590 -0.0530 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1190 2.9900 -0.0420 H 0 0 0 0 0 1 0 0 0 0 0 0 4.4470 -0.1170 -0.6040 H 0 0 0 0 0 1 0 0 0 0 0 0 3.5910 -1.6460 -0.6000 H 0 0 0 0 0 1 0 0 0 0 0 0 3.4290 -1.5530 1.9170 H 0 0 0 0 0 1 0 0 0 0 0 0 4.2910 -0.0170 1.9130 H 0 0 0 0 0 1 0 0 0 0 0 0 8.8480 -4.6140 6.2240 H 0 0 0 0 0 1 0 0 0 0 0 0 9.7240 -3.0810 6.2220 H 0 0 0 0 0 1 0 0 0 0 0 0 9.0170 -4.7110 3.7220 H 0 0 0 0 0 1 0 0 0 0 0 0 9.8900 -3.1780 3.7220 H 0 0 0 0 0 1 0 0 0 0 0 0 7.9150 -2.0530 4.7790 H 0 0 0 0 0 1 0 0 0 0 0 0 7.0420 -3.5870 4.7800 H 0 0 0 0 0 1 0 0 0 0 0 0 6.2680 -1.1270 0.8420 H 0 0 0 0 0 1 0 0 0 0 0 0 5.4040 -2.6660 0.8440 H 0 0 0 0 0 1 0 0 0 0 0 0 5.2390 -2.5690 3.3440 H 0 0 0 0 0 1 0 0 0 0 0 0 6.1060 -1.0320 3.3410 H 0 0 0 0 0 1 0 0 0 0 0 0 7.2150 -3.6850 2.2800 H 0 0 0 0 0 1 0 0 0 0 0 0 8.0830 -2.1480 2.2810 H 0 0 0 0 0 1 0 0 0 0 0 0 10.8280 -5.7520 5.2010 H 0 0 0 0 0 1 0 0 0 0 0 0 11.2430 -4.9640 6.7330 H 0 0 0 0 0 1 0 0 0 0 0 0 11.7080 -4.2110 5.1980 H 0 0 0 0 0 1 0 0 0 0 0 0 1 3 2 0 1 4 1 0 1 7 1 0 2 5 1 0 2 6 2 0 2 8 1 0 3 6 1 0 3 17 1 0 4 5 2 0 4 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 8 9 1 0 8 22 1 0 8 23 1 0 9 13 1 0 9 24 1 0 9 25 1 0 10 11 1 0 10 16 1 0 10 26 1 0 10 27 1 0 11 12 1 0 11 28 1 0 11 29 1 0 12 15 1 0 12 30 1 0 12 31 1 0 13 14 1 0 13 32 1 0 13 33 1 0 14 15 1 0 14 34 1 0 14 35 1 0 15 36 1 0 15 37 1 0 16 38 1 0 16 39 1 0 16 40 1 0 M END > (22) 96 > (22) 25154-52-3 > (22) 5.7600002 > (22) 5.9899998 > (22) -1.53 > (22) Nonylphenol > (22) Oc1ccc(cc1)CCCCCCCCC > (22) Phenol $$$$ 4-OH-Estradiol RDKit 3D 45 48 0 0 1 0 0 0 0 0999 V2000 -0.1240 1.6050 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6160 -0.3430 -2.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 0.0700 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 -1.5110 -3.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9650 0.1410 -1.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 -0.3830 -1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -1.9430 -4.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 2.1360 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 -2.2870 -3.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 1.6740 -1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5090 -1.9050 -1.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7490 0.3090 -3.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 -0.3670 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7940 1.7230 1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 -1.2460 -5.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3670 -0.1350 -4.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8950 0.6460 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 -3.0840 -5.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 2.3140 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -1.6290 -6.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 3.0100 1.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 -0.3220 0.6300 H 0 0 0 0 0 1 0 0 0 0 0 0 2.5540 -0.3230 -0.8120 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.1070 0.0250 -2.3120 H 0 0 0 0 0 1 0 0 0 0 0 0 1.8850 1.7790 0.7670 H 0 0 0 0 0 1 0 0 0 0 0 0 1.3250 3.2310 -0.0450 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1740 -3.3620 -3.0590 H 0 0 0 0 0 1 0 0 0 0 0 0 0.1210 -2.1160 -3.7450 H 0 0 0 0 0 1 0 0 0 0 0 0 1.6280 2.2030 -2.2500 H 0 0 0 0 0 1 0 0 0 0 0 0 3.0800 1.9940 -1.2910 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.4850 -2.3280 -1.4600 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1870 -2.3520 -0.9040 H 0 0 0 0 0 1 0 0 0 0 0 0 4.1730 1.1820 -2.9530 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.4990 -1.3910 0.6280 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1690 -0.3210 -0.6090 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.0760 1.4950 2.1470 H 0 0 0 0 0 1 0 0 0 0 0 0 5.2230 0.3960 -5.0190 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9690 0.1610 2.3040 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.8810 1.0690 1.1030 H 0 0 0 0 0 1 0 0 0 0 0 0 3.1570 -3.5600 -5.6370 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.6180 2.1380 -2.1260 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9760 3.4000 -0.9560 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0290 1.9930 -1.0890 H 0 0 0 0 0 1 0 0 0 0 0 0 3.6960 -1.9430 -7.0110 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.7960 2.9720 2.4480 H 0 0 0 0 0 1 0 0 0 0 0 0 1 3 1 0 1 8 1 0 1 14 1 0 1 19 1 0 2 4 1 0 2 5 1 0 2 12 2 0 3 6 1 0 3 13 1 0 3 22 1 0 4 7 2 0 4 9 1 0 5 6 1 0 5 10 1 0 5 23 1 0 6 11 1 0 6 24 1 0 7 15 1 0 7 18 1 0 8 10 1 0 8 25 1 0 8 26 1 0 9 11 1 0 9 27 1 0 9 28 1 0 10 29 1 0 10 30 1 0 11 31 1 0 11 32 1 0 12 16 1 0 12 33 1 0 13 17 1 0 13 34 1 0 13 35 1 0 14 17 1 0 14 21 1 0 14 36 1 0 15 16 2 0 15 20 1 0 16 37 1 0 17 38 1 0 17 39 1 0 18 40 1 0 19 41 1 0 19 42 1 0 19 43 1 0 20 44 1 0 21 45 1 0 M END > (23) 97 > (23) 5976-61-4 > (23) 3.46 > (23) 1.8200001 > (23) 4-OH-Estradiol > (23) OC1CCC2C3C(CCC12C)c1c(CC3)c(O)c(O)cc1 > (23) Steroid $$$$ Moxestrol RDKit 3D 50 53 0 0 1 0 0 0 0 0999 V2000 -0.2110 1.5880 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 -0.0030 -1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 0.1290 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 0.7980 -1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1580 0.5650 -2.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 2.4210 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 2.2930 -1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 1.3700 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9830 -0.5650 -3.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 1.1480 2.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -1.4620 -1.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 -0.6300 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5680 0.9700 3.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2450 1.4200 -2.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8560 -1.5460 -3.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8310 0.0950 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8480 -0.7770 -4.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8960 0.0990 -4.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.9570 -2.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 2.4550 1.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 1.1950 -4.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 2.2390 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 -0.1610 -5.9390 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 4.3640 -2.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 0.4020 -2.4200 H 0 0 0 0 0 1 0 0 0 0 0 0 0.8560 -0.2470 0.5010 H 0 0 0 0 0 1 0 0 0 0 0 0 2.8110 0.3700 -0.6530 H 0 0 0 0 0 1 0 0 0 0 0 0 1.7000 2.0860 0.9860 H 0 0 0 0 0 1 0 0 0 0 0 0 0.8410 3.4690 0.3360 H 0 0 0 0 0 1 0 0 0 0 0 0 2.9430 2.7730 -0.8880 H 0 0 0 0 0 1 0 0 0 0 0 0 0.3090 -2.0700 -1.9420 H 0 0 0 0 0 1 0 0 0 0 0 0 1.8970 -1.8910 -1.1970 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9690 -1.6860 0.1670 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.7730 -0.5900 -0.9630 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1820 0.8110 4.3990 H 0 0 0 0 0 1 0 0 0 0 0 0 4.4470 2.2800 -2.3400 H 0 0 0 0 0 1 0 0 0 0 0 0 2.2210 -2.5690 -3.4850 H 0 0 0 0 0 1 0 0 0 0 0 0 1.0920 -1.3510 -4.0940 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.8630 0.3440 0.8350 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.8910 -0.5680 1.9800 H 0 0 0 0 0 1 0 0 0 0 0 0 3.7060 -1.6310 -5.2820 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.2990 3.2240 1.8920 H 0 0 0 0 0 1 0 0 0 0 0 0 5.9290 1.8820 -4.2240 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.8230 2.1640 -2.0010 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3140 3.3040 -0.7520 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1710 1.7830 -0.9630 H 0 0 0 0 0 1 0 0 0 0 0 0 6.3870 0.5310 -5.9870 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1560 4.7670 -3.1680 H 0 0 0 0 0 1 0 0 0 0 0 0 2.6650 4.6050 -2.2480 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1010 4.8320 -1.3980 H 0 0 0 0 0 1 0 0 0 0 0 0 1 3 1 0 1 6 1 0 1 8 1 0 1 22 1 0 2 3 1 0 2 4 1 0 2 11 1 0 2 25 1 0 3 12 1 0 3 26 1 0 4 5 1 0 4 7 1 0 4 27 1 0 5 9 2 0 5 14 1 0 6 7 1 0 6 28 1 0 6 29 1 0 7 19 1 0 7 30 1 0 8 10 1 0 8 16 1 0 8 20 1 0 9 15 1 0 9 17 1 0 10 13 3 0 11 15 1 0 11 31 1 0 11 32 1 0 12 16 1 0 12 33 1 0 12 34 1 0 13 35 1 0 14 21 2 0 14 36 1 0 15 37 1 0 15 38 1 0 16 39 1 0 16 40 1 0 17 18 2 0 17 41 1 0 18 21 1 0 18 23 1 0 19 24 1 0 20 42 1 0 21 43 1 0 22 44 1 0 22 45 1 0 22 46 1 0 23 47 1 0 24 48 1 0 24 49 1 0 24 50 1 0 M END > (24) 98 > (24) 34816-55-2 > (24) 3.01 > (24) 3.28 > (24) 1.14 > (24) Moxestrol > (24) O(C)C1CC2(C(C3C1c1c(cc(O)cc1)CC3)CCC2(O)C#C)C > (24) Steroid $$$$ 17a-Estradiol RDKit 3D 44 47 0 0 1 0 0 0 0 0999 V2000 -0.1380 1.6010 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 0.0640 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 -0.3850 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 0.1350 -1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 -0.3550 -2.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -1.5200 -3.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 2.1250 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 1.6680 -1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 -1.9070 -1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 -0.3710 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 0.2830 -3.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 1.7390 1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 -2.2800 -2.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7180 -1.9800 -4.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9120 0.6370 1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 -1.3150 -5.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 -0.1880 -4.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 2.3100 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 1.4790 2.4960 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3920 -1.8110 -6.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 -0.3380 0.7050 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.1540 0.0320 -2.2250 H 0 0 0 0 0 1 0 0 0 0 0 0 2.5200 -0.3260 -0.7520 H 0 0 0 0 0 1 0 0 0 0 0 0 1.9010 1.7610 0.8150 H 0 0 0 0 0 1 0 0 0 0 0 0 1.3180 3.2190 0.0300 H 0 0 0 0 0 1 0 0 0 0 0 0 1.5700 2.1940 -2.1890 H 0 0 0 0 0 1 0 0 0 0 0 0 3.0420 1.9930 -1.2610 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.5340 -2.3250 -1.3850 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1440 -2.3630 -0.8480 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.5140 -1.3960 0.7190 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1930 -0.3250 -0.5110 H 0 0 0 0 0 1 0 0 0 0 0 0 4.1340 1.1570 -2.9060 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.2580 2.7330 1.6010 H 0 0 0 0 0 1 0 0 0 0 0 0 1.0860 -3.3580 -3.0260 H 0 0 0 0 0 1 0 0 0 0 0 0 0.0550 -2.0790 -3.6810 H 0 0 0 0 0 1 0 0 0 0 0 0 2.3440 -2.8640 -5.1720 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9980 0.1390 2.3990 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.8910 1.0570 1.1750 H 0 0 0 0 0 1 0 0 0 0 0 0 5.1950 0.3360 -4.9300 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.6520 2.1670 -2.0170 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.0340 3.3900 -0.8110 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0570 1.9690 -0.9810 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.4090 1.5380 3.3300 H 0 0 0 0 0 1 0 0 0 0 0 0 5.1520 -1.2540 -6.5490 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 12 1 0 1 18 1 0 2 3 1 0 2 10 1 0 2 21 1 0 3 4 1 0 3 9 1 0 3 22 1 0 4 5 1 0 4 8 1 0 4 23 1 0 5 6 2 0 5 11 1 0 6 13 1 0 6 14 1 0 7 8 1 0 7 24 1 0 7 25 1 0 8 26 1 0 8 27 1 0 9 13 1 0 9 28 1 0 9 29 1 0 10 15 1 0 10 30 1 0 10 31 1 0 11 17 2 0 11 32 1 0 12 15 1 0 12 19 1 0 12 33 1 0 13 34 1 0 13 35 1 0 14 16 2 0 14 36 1 0 15 37 1 0 15 38 1 0 16 17 1 0 16 20 1 0 17 39 1 0 18 40 1 0 18 41 1 0 18 42 1 0 19 43 1 0 20 44 1 0 M END > (25) 100 > (25) 57-91-0 > (25) 4.0100002 > (25) 3.9400001 > (25) 0.49000001 > (25) 17a-Estradiol > (25) OC1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3 > (25) Steroid $$$$ 3a-Androstanediol RDKit 3D 53 56 0 0 1 0 0 0 0 0999 V2000 -0.1640 1.7290 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 -2.4690 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 0.1580 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 -1.8910 -1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6590 -0.3600 -1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 2.1760 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 -2.0110 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5940 -0.4760 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 2.2030 1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0940 0.1840 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 -2.6560 -2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 -3.9710 -1.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 1.7050 -1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4950 3.6880 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 -4.0610 -2.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 3.7020 1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 4.1440 1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 2.3610 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 -2.0710 -2.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5090 -4.7740 -1.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 3.5940 2.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 -0.2120 0.7530 H 0 0 0 0 0 1 0 0 0 0 0 0 1.0700 -2.2040 -0.3860 H 0 0 0 0 0 1 0 0 0 0 0 0 0.2060 -0.0110 -2.3010 H 0 0 0 0 0 1 0 0 0 0 0 0 1.7810 1.6810 0.8900 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1380 -2.4300 0.6810 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.6100 -2.3860 -0.2760 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.2250 -0.0590 -0.8990 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0850 -0.2260 0.8390 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.4600 1.6390 2.1040 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9350 1.9860 1.2160 H 0 0 0 0 0 1 0 0 0 0 0 0 2.6310 -0.1080 -2.2410 H 0 0 0 0 0 1 0 0 0 0 0 0 2.6380 -0.2620 -0.4880 H 0 0 0 0 0 1 0 0 0 0 0 0 2.4890 -2.6980 -2.1990 H 0 0 0 0 0 1 0 0 0 0 0 0 1.3010 -2.1960 -3.4090 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.1720 -4.3200 -0.4780 H 0 0 0 0 0 1 0 0 0 0 0 0 3.1860 2.0160 -1.0940 H 0 0 0 0 0 1 0 0 0 0 0 0 1.7700 2.1720 -2.1200 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1290 4.2520 -0.6210 H 0 0 0 0 0 1 0 0 0 0 0 0 2.5640 3.9170 0.3390 H 0 0 0 0 0 1 0 0 0 0 0 0 1.4960 -4.8010 -2.0180 H 0 0 0 0 0 1 0 0 0 0 0 0 0.5200 -4.3780 -3.4210 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1260 3.9180 2.5150 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.2600 4.2830 0.7980 H 0 0 0 0 0 1 0 0 0 0 0 0 0.8230 5.2350 1.6000 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.5150 2.0200 -2.2230 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.8360 3.4520 -1.2680 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9730 2.1200 -1.2400 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.6740 -0.9900 -2.8500 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.5520 -2.5100 -2.7530 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.0430 -2.4160 -3.6580 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1810 -5.6870 -2.0150 H 0 0 0 0 0 1 0 0 0 0 0 0 2.3350 3.9300 2.6620 H 0 0 0 0 0 1 0 0 0 0 0 0 1 3 1 0 1 6 1 0 1 9 1 0 1 18 1 0 2 4 1 0 2 7 1 0 2 12 1 0 2 19 1 0 3 5 1 0 3 8 1 0 3 22 1 0 4 5 1 0 4 11 1 0 4 23 1 0 5 10 1 0 5 24 1 0 6 13 1 0 6 14 1 0 6 25 1 0 7 8 1 0 7 26 1 0 7 27 1 0 8 28 1 0 8 29 1 0 9 16 1 0 9 30 1 0 9 31 1 0 10 13 1 0 10 32 1 0 10 33 1 0 11 15 1 0 11 34 1 0 11 35 1 0 12 15 1 0 12 20 1 0 12 36 1 0 13 37 1 0 13 38 1 0 14 17 1 0 14 39 1 0 14 40 1 0 15 41 1 0 15 42 1 0 16 17 1 0 16 43 1 0 16 44 1 0 17 21 1 0 17 45 1 0 18 46 1 0 18 47 1 0 18 48 1 0 19 49 1 0 19 50 1 0 19 51 1 0 20 52 1 0 21 53 1 0 M END > (26) 101 > (26) 1852-53-5 > (26) 4.1599998 > (26) 3.98 > (26) -2.6700001 > (26) 3a-Androstanediol > (26) OC1CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C > (26) Steroid $$$$ 3-b-Androstanediol RDKit 3D 53 56 0 0 1 0 0 0 0 0999 V2000 -0.1290 1.7090 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 -2.4900 -1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 0.1370 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 -1.9190 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 -0.3860 -1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 2.1550 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 -2.0270 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 -0.4920 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 2.1930 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0990 0.1500 -1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 -2.6860 -2.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 -3.9950 -1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1540 1.6710 -1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 3.6650 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 -4.0900 -2.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 3.6910 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 4.1220 1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8920 2.3390 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5840 -2.0890 -2.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 -4.7920 -1.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 5.5390 1.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 -0.2300 0.7340 H 0 0 0 0 0 1 0 0 0 0 0 0 1.0830 -2.2330 -0.4200 H 0 0 0 0 0 1 0 0 0 0 0 0 0.1930 -0.0370 -2.3180 H 0 0 0 0 0 1 0 0 0 0 0 0 1.8320 1.6720 0.8400 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1020 -2.4480 0.6930 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.5940 -2.3980 -0.2310 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.2120 -0.0740 -0.8630 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0340 -0.2400 0.8720 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.3740 1.6400 2.0950 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.8720 1.9730 1.2370 H 0 0 0 0 0 1 0 0 0 0 0 0 2.6190 -0.1480 -2.3000 H 0 0 0 0 0 1 0 0 0 0 0 0 2.6550 -0.2960 -0.5480 H 0 0 0 0 0 1 0 0 0 0 0 0 2.4610 -2.7290 -2.2680 H 0 0 0 0 0 1 0 0 0 0 0 0 1.2440 -2.2270 -3.4490 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.1750 -4.3460 -0.4860 H 0 0 0 0 0 1 0 0 0 0 0 0 3.2040 1.9780 -1.1730 H 0 0 0 0 0 1 0 0 0 0 0 0 1.7720 2.1350 -2.1760 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1670 4.2320 -0.6870 H 0 0 0 0 0 1 0 0 0 0 0 0 2.6030 3.9200 0.2450 H 0 0 0 0 0 1 0 0 0 0 0 0 1.4680 -4.8280 -2.0500 H 0 0 0 0 0 1 0 0 0 0 0 0 0.4680 -4.4120 -3.4380 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.0390 3.9430 2.4920 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.2130 4.2760 0.7930 H 0 0 0 0 0 1 0 0 0 0 0 0 1.3680 3.7020 2.3210 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.5210 1.9950 -2.2340 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.8220 3.4300 -1.2770 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9600 2.1000 -1.2230 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.7040 -1.0070 -2.8270 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.5920 -2.5190 -2.7070 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1040 -2.4410 -3.6460 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.2160 -5.7070 -2.0060 H 0 0 0 0 0 1 0 0 0 0 0 0 0.4640 5.9270 0.8030 H 0 0 0 0 0 1 0 0 0 0 0 0 1 3 1 0 1 6 1 0 1 9 1 0 1 18 1 0 2 4 1 0 2 7 1 0 2 12 1 0 2 19 1 0 3 5 1 0 3 8 1 0 3 22 1 0 4 5 1 0 4 11 1 0 4 23 1 0 5 10 1 0 5 24 1 0 6 13 1 0 6 14 1 0 6 25 1 0 7 8 1 0 7 26 1 0 7 27 1 0 8 28 1 0 8 29 1 0 9 16 1 0 9 30 1 0 9 31 1 0 10 13 1 0 10 32 1 0 10 33 1 0 11 15 1 0 11 34 1 0 11 35 1 0 12 15 1 0 12 20 1 0 12 36 1 0 13 37 1 0 13 38 1 0 14 17 1 0 14 39 1 0 14 40 1 0 15 41 1 0 15 42 1 0 16 17 1 0 16 43 1 0 16 44 1 0 17 21 1 0 17 45 1 0 18 46 1 0 18 47 1 0 18 48 1 0 19 49 1 0 19 50 1 0 19 51 1 0 20 52 1 0 21 53 1 0 M END > (27) 102 > (27) 571-20-0 > (27) 4.1599998 > (27) 3.98 > (27) -0.92000002 > (27) 3-b-Androstanediol > (27) OC1CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C > (27) Steroid $$$$ Hexestrol RDKit 3D 42 43 0 0 1 0 0 0 0 0999 V2000 -0.0770 1.5490 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 0.0190 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7440 -0.3330 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 1.8960 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 -1.2270 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 0.2170 1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 2.7830 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 1.3500 -1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0870 2.5590 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4380 -1.0050 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3850 3.1110 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 -1.5610 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 1.6800 -1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8290 -0.1170 1.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7490 -1.3590 0.9940 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3980 2.9080 -0.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 -0.4440 1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 2.0180 -1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 -1.9490 1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 3.5220 -1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 2.1130 0.8440 H 0 0 0 0 0 1 0 0 0 0 0 0 0.0830 -0.5460 -0.5950 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.8360 -1.6720 -1.2090 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0210 0.9120 2.2520 H 0 0 0 0 0 1 0 0 0 0 0 0 1.5050 3.2230 1.4530 H 0 0 0 0 0 1 0 0 0 0 0 0 1.6510 0.6630 -2.0260 H 0 0 0 0 0 1 0 0 0 0 0 0 3.8810 3.7970 1.1100 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.2120 -2.2540 -0.8800 H 0 0 0 0 0 1 0 0 0 0 0 0 4.0070 1.2450 -2.3530 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.3780 0.3230 2.5630 H 0 0 0 0 0 1 0 0 0 0 0 0 -6.1140 -0.8980 1.7670 H 0 0 0 0 0 1 0 0 0 0 0 0 5.7550 2.4510 -1.5630 H 0 0 0 0 0 1 0 0 0 0 0 0 0.2740 0.0830 2.4030 H 0 0 0 0 0 1 0 0 0 0 0 0 1.6320 -0.1940 1.3260 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9900 1.7730 -1.0650 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.6420 1.4900 -2.1540 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.4840 -2.2700 2.0420 H 0 0 0 0 0 1 0 0 0 0 0 0 1.2070 -2.2230 2.5440 H 0 0 0 0 0 1 0 0 0 0 0 0 0.8050 -2.5060 0.8430 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1430 4.0800 -0.5860 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.5660 3.8010 -2.2820 H 0 0 0 0 0 1 0 0 0 0 0 0 0.1310 3.8380 -1.8000 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 4 1 0 1 18 1 0 1 21 1 0 2 3 1 0 2 17 1 0 2 22 1 0 3 5 2 0 3 6 1 0 4 7 2 0 4 8 1 0 5 12 1 0 5 23 1 0 6 14 2 0 6 24 1 0 7 11 1 0 7 25 1 0 8 13 2 0 8 26 1 0 9 11 2 0 9 13 1 0 9 16 1 0 10 12 2 0 10 14 1 0 10 15 1 0 11 27 1 0 12 28 1 0 13 29 1 0 14 30 1 0 15 31 1 0 16 32 1 0 17 19 1 0 17 33 1 0 17 34 1 0 18 20 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 20 40 1 0 20 41 1 0 20 42 1 0 M END > (28) 110 > (28) 84-16-2 > (28) 5.5999999 > (28) 2.48 > (28) Hexestrol > (28) Oc1ccc(cc1)C(C(CC)c1ccc(O)cc1)CC > (28) DES $$$$ Dienestrol RDKit 3D 38 39 0 0 0 0 0 0 0 0999 V2000 -0.0290 1.4860 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 -0.0060 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 2.2810 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 -0.8010 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 -0.7010 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 2.1790 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 2.6530 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8020 2.6500 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8630 -1.2120 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8810 -1.1280 -1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6390 -2.2700 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 3.7550 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0480 -1.9490 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 3.3920 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0670 -1.8650 -1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9870 3.3890 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7470 4.4790 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7960 -2.9940 -0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 -2.1870 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 3.6650 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 -0.1600 0.0160 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1350 1.6380 0.1120 H 0 0 0 0 0 1 0 0 0 0 0 0 1.4160 2.3690 2.1680 H 0 0 0 0 0 1 0 0 0 0 0 0 1.3290 2.3620 -2.1480 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.4040 -0.9610 2.1500 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.4320 -0.8090 -2.1630 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.5080 -2.2710 2.1060 H 0 0 0 0 0 1 0 0 0 0 0 0 3.5160 3.6830 2.1120 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.5230 -2.1100 -2.1980 H 0 0 0 0 0 1 0 0 0 0 0 0 3.4180 3.6670 -2.1940 H 0 0 0 0 0 1 0 0 0 0 0 0 5.0190 4.6620 -0.9290 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.0900 -3.1470 -0.9260 H 0 0 0 0 0 1 0 0 0 0 0 0 1.9400 -2.4550 -0.9130 H 0 0 0 0 0 1 0 0 0 0 0 0 0.4270 -2.7670 -0.0560 H 0 0 0 0 0 1 0 0 0 0 0 0 1.9140 -2.4950 0.8580 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0180 3.9630 -0.7340 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.4730 4.2460 0.0730 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9240 3.9430 1.0350 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 6 2 0 2 4 1 0 2 5 2 0 3 7 2 0 3 8 1 0 4 9 2 0 4 10 1 0 5 19 1 0 5 21 1 0 6 20 1 0 6 22 1 0 7 14 1 0 7 23 1 0 8 16 2 0 8 24 1 0 9 13 1 0 9 25 1 0 10 15 2 0 10 26 1 0 11 13 2 0 11 15 1 0 11 18 1 0 12 14 2 0 12 16 1 0 12 17 1 0 13 27 1 0 14 28 1 0 15 29 1 0 16 30 1 0 17 31 1 0 18 32 1 0 19 33 1 0 19 34 1 0 19 35 1 0 20 36 1 0 20 37 1 0 20 38 1 0 M END > (29) 111 > (29) 84-17-3 > (29) 5.4299998 > (29) 1.5700001 > (29) Dienestrol > (29) Oc1ccc(cc1)C(C(=CC)c1ccc(O)cc1)=CC > (29) DES $$$$ Clomiphene RDKit 3D 58 60 0 0 0 0 0 0 0 0999 V2000 1.6260 -0.4660 3.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 -1.7970 3.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 0.4630 2.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 0.0680 3.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 -2.4160 2.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 -2.9600 3.9660 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 0.6330 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 1.2050 3.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0500 3.7280 0.7830 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5160 2.2480 1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 1.5190 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3940 2.0930 3.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4690 3.1480 1.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 3.1930 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 4.1200 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 -2.5540 3.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1770 0.2550 5.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 -2.8740 1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 0.4140 2.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9020 2.5570 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8790 4.9090 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3640 1.7590 1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1230 5.7030 2.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4530 -3.4560 1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 0.9350 3.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4070 -3.1430 3.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0190 0.7760 5.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5240 -3.5920 2.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 1.1160 4.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 0.0770 0.6710 H 0 0 0 0 0 1 0 0 0 0 0 0 3.3820 1.1000 4.6600 H 0 0 0 0 0 1 0 0 0 0 0 0 7.4890 3.4070 1.5910 H 0 0 0 0 0 1 0 0 0 0 0 0 3.7320 1.6210 -0.2670 H 0 0 0 0 0 1 0 0 0 0 0 0 5.0280 2.6670 3.7160 H 0 0 0 0 0 1 0 0 0 0 0 0 6.0410 2.1920 -0.4900 H 0 0 0 0 0 1 0 0 0 0 0 0 4.9510 3.6010 -0.6960 H 0 0 0 0 0 1 0 0 0 0 0 0 6.6950 5.1470 -0.0390 H 0 0 0 0 0 1 0 0 0 0 0 0 7.4620 4.0840 -1.2520 H 0 0 0 0 0 1 0 0 0 0 0 0 4.1360 -2.2160 4.7930 H 0 0 0 0 0 1 0 0 0 0 0 0 0.9720 -0.0060 5.9080 H 0 0 0 0 0 1 0 0 0 0 0 0 2.4300 -2.7810 0.8670 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.5750 0.2790 1.8860 H 0 0 0 0 0 1 0 0 0 0 0 0 8.2910 1.9190 -0.3100 H 0 0 0 0 0 1 0 0 0 0 0 0 9.7380 2.9530 -0.2500 H 0 0 0 0 0 1 0 0 0 0 0 0 9.8080 4.5270 1.6770 H 0 0 0 0 0 1 0 0 0 0 0 0 9.1240 5.5120 0.3620 H 0 0 0 0 0 1 0 0 0 0 0 0 8.5100 1.3830 2.1140 H 0 0 0 0 0 1 0 0 0 0 0 0 9.9910 2.3530 2.2120 H 0 0 0 0 0 1 0 0 0 0 0 0 9.9530 0.8960 1.2130 H 0 0 0 0 0 1 0 0 0 0 0 0 7.8790 5.0780 3.1590 H 0 0 0 0 0 1 0 0 0 0 0 0 7.1910 6.1210 1.9030 H 0 0 0 0 0 1 0 0 0 0 0 0 8.7380 6.5370 2.6460 H 0 0 0 0 0 1 0 0 0 0 0 0 4.5440 -3.8110 0.1080 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.6850 1.2010 2.7760 H 0 0 0 0 0 1 0 0 0 0 0 0 6.2370 -3.2600 4.0200 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1460 0.9180 6.7780 H 0 0 0 0 0 1 0 0 0 0 0 0 6.4480 -4.0580 1.6790 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.9790 1.5210 5.2180 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 2 5 1 0 2 6 1 0 3 7 2 0 3 8 1 0 4 17 2 0 4 19 1 0 5 16 2 0 5 18 1 0 7 11 1 0 7 30 1 0 8 12 2 0 8 31 1 0 9 15 1 0 9 20 1 0 9 21 1 0 9 32 1 0 10 11 2 0 10 12 1 0 10 13 1 0 11 33 1 0 12 34 1 0 13 14 1 0 14 15 1 0 14 35 1 0 14 36 1 0 15 37 1 0 15 38 1 0 16 26 1 0 16 39 1 0 17 27 1 0 17 40 1 0 18 24 2 0 18 41 1 0 19 25 2 0 19 42 1 0 20 22 1 0 20 43 1 0 20 44 1 0 21 23 1 0 21 45 1 0 21 46 1 0 22 47 1 0 22 48 1 0 22 49 1 0 23 50 1 0 23 51 1 0 23 52 1 0 24 28 1 0 24 53 1 0 25 29 1 0 25 54 1 0 26 28 2 0 26 55 1 0 27 29 2 0 27 56 1 0 28 57 1 0 29 58 1 0 M CHG 1 9 1 M END > (30) 114 > (30) 911-45-5 > (30) 6.7399998 > (30) -0.14 > (30) Clomiphene > (30) ClC(=C(c1ccc(OCCN(CC)CC)cc1)c1ccccc1)c1ccccc1 > (30) DES $$$$ Nafoxidine RDKit 3D 64 68 0 0 0 0 0 0 0 0999 V2000 0.0680 1.4390 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 0.0800 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 2.1410 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 1.4650 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 -0.7100 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 2.1720 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 3.4880 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7510 4.7740 0.9420 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 0.0300 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1320 -0.7650 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 2.1400 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 2.2100 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 2.8670 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8580 3.4810 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 4.1520 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5970 3.6200 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 3.5830 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0360 2.9280 1.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7450 4.3640 0.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6030 5.4400 1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4030 4.5010 1.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1020 4.0120 -0.6210 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0390 5.5850 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4680 4.4200 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 -0.8020 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 -1.5640 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2870 5.3740 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8390 4.4570 -1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4730 5.6690 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 -2.3740 1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2310 -1.6120 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3960 -2.3950 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 -1.6820 -0.6710 H 0 0 0 0 0 1 0 0 0 0 0 0 1.7790 -0.9160 0.7920 H 0 0 0 0 0 1 0 0 0 0 0 0 0.6910 4.0480 0.6550 H 0 0 0 0 0 1 0 0 0 0 0 0 -7.9580 3.8890 1.4250 H 0 0 0 0 0 1 0 0 0 0 0 0 3.3430 -0.4850 -0.9860 H 0 0 0 0 0 1 0 0 0 0 0 0 2.0710 0.0100 -2.1140 H 0 0 0 0 0 1 0 0 0 0 0 0 4.5880 1.6180 -1.1990 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.4160 1.6810 2.2970 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.2930 2.8580 -1.8480 H 0 0 0 0 0 1 0 0 0 0 0 0 2.8060 5.1930 0.4010 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.3890 4.1210 -1.5420 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.4910 2.9240 2.6050 H 0 0 0 0 0 1 0 0 0 0 0 0 -6.9910 5.7110 2.6620 H 0 0 0 0 0 1 0 0 0 0 0 0 -6.3440 6.3450 1.1140 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.7140 4.9530 2.5600 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.7370 3.5230 2.2030 H 0 0 0 0 0 1 0 0 0 0 0 0 -8.8520 6.5700 1.3960 H 0 0 0 0 0 1 0 0 0 0 0 0 -9.7520 5.0260 1.5720 H 0 0 0 0 0 1 0 0 0 0 0 0 -7.0000 3.4330 -0.5410 H 0 0 0 0 0 1 0 0 0 0 0 0 -6.8110 5.1900 -0.9240 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9800 -0.2050 -1.7970 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.5560 -1.5600 2.0460 H 0 0 0 0 0 1 0 0 0 0 0 0 6.3260 5.6410 -0.4730 H 0 0 0 0 0 1 0 0 0 0 0 0 5.1230 5.5220 0.8170 H 0 0 0 0 0 1 0 0 0 0 0 0 4.6430 6.0320 -0.8490 H 0 0 0 0 0 1 0 0 0 0 0 0 -9.4040 3.5500 -0.8980 H 0 0 0 0 0 1 0 0 0 0 0 0 -8.7880 4.5430 -2.2340 H 0 0 0 0 0 1 0 0 0 0 0 0 -9.0820 6.5880 -0.9490 H 0 0 0 0 0 1 0 0 0 0 0 0 -10.5620 5.6820 -0.6010 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.5550 -2.9910 2.2720 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.9770 -1.6370 -1.5500 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.2750 -3.0260 0.4830 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 6 1 0 2 5 1 0 2 10 1 0 3 4 2 0 3 7 1 0 4 9 1 0 4 11 1 0 5 9 1 0 5 33 1 0 5 34 1 0 6 12 2 0 6 13 1 0 7 15 2 0 7 35 1 0 8 20 1 0 8 23 1 0 8 24 1 0 8 36 1 0 9 37 1 0 9 38 1 0 10 25 2 0 10 26 1 0 11 14 2 0 11 39 1 0 12 18 1 0 12 40 1 0 13 17 2 0 13 41 1 0 14 15 1 0 14 22 1 0 15 42 1 0 16 17 1 0 16 18 2 0 16 19 1 0 17 43 1 0 18 44 1 0 19 21 1 0 20 21 1 0 20 45 1 0 20 46 1 0 21 47 1 0 21 48 1 0 22 27 1 0 23 29 1 0 23 49 1 0 23 50 1 0 24 28 1 0 24 51 1 0 24 52 1 0 25 31 1 0 25 53 1 0 26 30 2 0 26 54 1 0 27 55 1 0 27 56 1 0 27 57 1 0 28 29 1 0 28 58 1 0 28 59 1 0 29 60 1 0 29 61 1 0 30 32 1 0 30 62 1 0 31 32 2 0 31 63 1 0 32 64 1 0 M CHG 1 8 1 M END > (31) 116 > (31) 1845-11-0 > (31) 7.1999998 > (31) -0.14 > (31) Nafoxidine > (31) O(CCN1CCCC1)c1ccc(cc1)C=1c2c(cc(OC)cc2)CCC=1c1ccccc1 > (31) DES $$$$ Aurin RDKit 3D 36 38 0 0 0 0 0 0 0 0999 V2000 -0.0070 1.3390 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 -0.0270 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 2.1370 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 2.0850 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 3.4240 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 3.4770 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 -0.8170 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 -0.7630 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 4.2170 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 5.4420 0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -1.2130 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 -1.0180 -1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 -1.2580 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -1.1300 1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 -2.1450 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 -2.3000 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 -1.7070 -1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 -1.8700 1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 -1.9040 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0150 -2.0000 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7540 -3.0220 0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 -2.8160 -0.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 1.6420 -0.0240 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.2200 1.5490 0.0660 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.2470 3.9760 0.0960 H 0 0 0 0 0 1 0 0 0 0 0 0 2.1220 4.0680 0.0000 H 0 0 0 0 0 1 0 0 0 0 0 0 1.4620 -1.0240 2.0880 H 0 0 0 0 0 1 0 0 0 0 0 0 1.4640 -0.6790 -2.2180 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3770 -1.0240 -2.1110 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3930 -0.7980 2.2020 H 0 0 0 0 0 1 0 0 0 0 0 0 3.6130 -1.9020 -2.3010 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.4900 -2.1110 2.2490 H 0 0 0 0 0 1 0 0 0 0 0 0 3.5970 -2.2410 1.9920 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.4610 -2.3300 -2.0520 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.0330 -3.2840 -0.7020 H 0 0 0 0 0 1 0 0 0 0 0 0 5.2060 -3.0930 0.6150 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 3 1 3 1 0 1 4 1 0 2 7 1 0 2 8 1 0 3 6 2 0 3 23 1 0 4 5 2 0 4 24 1 0 5 9 1 0 5 25 1 0 6 9 1 0 6 26 1 0 7 13 2 0 7 14 1 0 8 11 2 0 8 12 1 0 9 10 2 0 11 19 1 0 11 27 1 0 12 17 2 0 12 28 1 0 13 20 1 0 13 29 1 0 14 18 2 0 14 30 1 0 15 17 1 0 15 19 2 0 15 22 1 0 16 18 1 0 16 20 2 0 16 21 1 0 17 31 1 0 18 32 1 0 19 33 1 0 20 34 1 0 21 35 1 0 22 36 1 0 M END > (32) 117 > (32) 603-45-2 > (32) 3.03 > (32) -1.5 > (32) Aurin > (32) Oc1ccc(cc1)C(c1ccc(O)cc1)=C1C=CC(=O)C=C1 > (32) DDT $$$$ Baicalein RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -0.0370 1.5320 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 0.0860 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1170 2.3140 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 2.1160 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 -0.6630 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 0.0070 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 1.3820 0.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 3.6830 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 3.4960 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 4.2690 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 -0.4460 -0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 -0.6810 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 1.7900 -0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 4.4740 0.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 5.6190 0.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7710 -0.0960 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8630 -1.9070 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1100 -2.5380 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0180 -0.7270 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1860 -1.9490 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 -1.7310 -0.3910 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.3690 3.9640 0.4760 H 0 0 0 0 0 1 0 0 0 0 0 0 2.2610 0.8130 -0.3070 H 0 0 0 0 0 1 0 0 0 0 0 0 2.8620 3.8460 0.0400 H 0 0 0 0 0 1 0 0 0 0 0 0 0.5930 5.9350 0.4900 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.6640 0.8560 -1.2060 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.0460 -2.3820 1.1580 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.2430 -3.4870 1.1230 H 0 0 0 0 0 1 0 0 0 0 0 0 -6.8570 -0.2620 -1.2100 H 0 0 0 0 0 1 0 0 0 0 0 0 -7.1550 -2.4390 -0.0570 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 2 5 1 0 2 11 2 0 3 8 1 0 3 13 1 0 4 7 1 0 4 9 2 0 5 6 2 0 5 21 1 0 6 7 1 0 6 12 1 0 8 10 2 0 8 14 1 0 9 10 1 0 9 22 1 0 10 15 1 0 12 16 2 0 12 17 1 0 13 23 1 0 14 24 1 0 15 25 1 0 16 19 1 0 16 26 1 0 17 18 2 0 17 27 1 0 18 20 1 0 18 28 1 0 19 20 2 0 19 29 1 0 20 30 1 0 M END > (33) 119 > (33) 491-67-8 > (33) 3.27 > (33) -3.05 > (33) Baicalein > (33) O1c2c(c(O)c(O)c(O)c2)C(=O)C=C1c1ccccc1 > (33) Phyto $$$$ Mestranol RDKit 3D 49 52 0 0 1 0 0 0 0 0999 V2000 0.1110 1.6240 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 0.0850 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 -0.3720 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3780 0.1840 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8160 -0.3110 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6600 1.7630 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0990 -1.4990 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 1.5450 -1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 2.1830 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 1.7210 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 -0.3720 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 -1.8960 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 1.3720 -2.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8820 0.3470 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0300 -2.2850 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 0.6550 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4260 -1.9580 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4760 -1.2810 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 3.0310 0.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1970 -0.1260 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 2.2960 1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7090 -1.8480 -0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8080 -1.1970 -0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 -0.3030 -0.8690 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.8250 0.0120 1.3240 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0210 -0.2500 -1.7310 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.3760 1.8480 -1.9990 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.7140 3.2790 -1.0400 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.7200 2.2250 -0.0870 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.7300 2.0710 -1.8310 H 0 0 0 0 0 1 0 0 0 0 0 0 1.3980 -1.3860 0.8680 H 0 0 0 0 0 1 0 0 0 0 0 0 0.6900 -0.3700 2.1280 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9110 -2.3370 1.1210 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3550 -2.3210 -0.5840 H 0 0 0 0 0 1 0 0 0 0 0 0 2.9580 1.2170 -3.4910 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.7130 1.2440 -1.8700 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.1640 -3.3570 0.5900 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.1640 -2.1250 1.8600 H 0 0 0 0 0 1 0 0 0 0 0 0 2.4690 1.0620 1.9050 H 0 0 0 0 0 1 0 0 0 0 0 0 3.0890 0.1660 0.5280 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.6460 -2.8630 0.7180 H 0 0 0 0 0 1 0 0 0 0 0 0 1.7990 3.6890 -0.2160 H 0 0 0 0 0 1 0 0 0 0 0 0 -6.9750 0.4330 -1.6990 H 0 0 0 0 0 1 0 0 0 0 0 0 0.2350 1.9650 2.3090 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3980 2.1000 1.6830 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.2410 3.3860 1.3820 H 0 0 0 0 0 1 0 0 0 0 0 0 -9.7110 -1.7710 -0.6880 H 0 0 0 0 0 1 0 0 0 0 0 0 -8.6910 -1.1830 -2.0070 H 0 0 0 0 0 1 0 0 0 0 0 0 -8.9450 -0.1860 -0.5220 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 9 1 0 1 21 1 0 2 3 1 0 2 11 1 0 2 24 1 0 3 4 1 0 3 12 1 0 3 25 1 0 4 5 1 0 4 10 1 0 4 26 1 0 5 7 2 0 5 14 1 0 6 8 1 0 6 16 1 0 6 19 1 0 7 15 1 0 7 17 1 0 8 13 3 0 9 10 1 0 9 27 1 0 9 28 1 0 10 29 1 0 10 30 1 0 11 16 1 0 11 31 1 0 11 32 1 0 12 15 1 0 12 33 1 0 12 34 1 0 13 35 1 0 14 20 2 0 14 36 1 0 15 37 1 0 15 38 1 0 16 39 1 0 16 40 1 0 17 18 2 0 17 41 1 0 18 20 1 0 18 22 1 0 19 42 1 0 20 43 1 0 21 44 1 0 21 45 1 0 21 46 1 0 22 23 1 0 23 47 1 0 23 48 1 0 23 49 1 0 M END > (34) 120 > (34) 72-33-3 > (34) 4.6799998 > (34) 0.34999999 > (34) Mestranol > (34) O(C)c1cc2CCC3C4CCC(O)(C#C)C4(CCC3c2cc1)C > (34) Steroid $$$$ Apigenin RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -0.0210 1.4860 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 0.0640 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 0.0370 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 -0.6440 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 2.0810 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 1.3900 -0.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 2.2340 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 3.4340 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 3.5860 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 -0.6020 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 4.1750 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 -0.4830 0.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8220 0.0850 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8670 -1.8780 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 1.6760 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2430 -1.7560 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1400 -2.4530 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0960 -0.4890 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1080 5.4970 -0.8450 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4670 -2.3530 -0.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 -1.6930 0.6940 H 0 0 0 0 0 1 0 0 0 0 0 0 2.1470 3.9140 -0.8270 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1050 4.1540 -0.1340 H 0 0 0 0 0 1 0 0 0 0 0 0 4.7210 1.0780 0.8910 H 0 0 0 0 0 1 0 0 0 0 0 0 3.0220 -2.4350 -0.9720 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.2390 0.7230 0.7170 H 0 0 0 0 0 1 0 0 0 0 0 0 5.2690 -3.4400 -1.0860 H 0 0 0 0 0 1 0 0 0 0 0 0 6.9490 0.0690 0.7540 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.7790 5.8880 -0.7810 H 0 0 0 0 0 1 0 0 0 0 0 0 8.1350 -1.7540 0.1030 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 7 1 0 2 4 1 0 2 12 2 0 3 4 2 0 3 6 1 0 3 10 1 0 4 21 1 0 5 6 1 0 5 8 1 0 7 9 2 0 7 15 1 0 8 11 2 0 8 22 1 0 9 11 1 0 9 23 1 0 10 13 2 0 10 14 1 0 11 19 1 0 13 18 1 0 13 24 1 0 14 17 2 0 14 25 1 0 15 26 1 0 16 17 1 0 16 18 2 0 16 20 1 0 17 27 1 0 18 28 1 0 19 29 1 0 20 30 1 0 M END > (35) 121 > (35) 520-36-5 > (35) 3.02 > (35) 2.8399999 > (35) -1.55 > (35) Apigenin > (35) O1c2c(C(=O)C=C1c1ccc(O)cc1)c(O)cc(O)c2 > (35) Phyto $$$$ Naringenin RDKit 3D 32 34 0 0 1 0 0 0 0 0999 V2000 -0.0420 1.5120 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 0.0440 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 2.2110 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 1.5990 -0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 2.2000 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3410 -0.6070 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 0.2740 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 3.6040 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 3.5910 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 4.2820 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7310 -0.3310 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -0.5700 0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5530 -0.1530 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 -1.1130 -1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 1.5430 0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -1.4990 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4780 -1.6940 -1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 -0.7320 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 5.6460 0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5080 -2.0850 -0.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 -1.5990 -0.4280 H 0 0 0 0 0 1 0 0 0 0 0 0 1.6040 -0.7210 1.0910 H 0 0 0 0 0 1 0 0 0 0 0 0 2.0510 0.3760 -1.7690 H 0 0 0 0 0 1 0 0 0 0 0 0 2.0810 4.1620 -0.0760 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.2310 4.1100 0.0560 H 0 0 0 0 0 1 0 0 0 0 0 0 4.2070 0.4440 1.3160 H 0 0 0 0 0 1 0 0 0 0 0 0 3.5960 -1.2790 -2.5990 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.2630 0.5730 0.0310 H 0 0 0 0 0 1 0 0 0 0 0 0 5.8430 -2.2960 -2.4840 H 0 0 0 0 0 1 0 0 0 0 0 0 6.4360 -0.5710 1.4140 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9420 5.9840 0.0710 H 0 0 0 0 0 1 0 0 0 0 0 0 7.9320 -1.8830 0.3310 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 5 1 0 2 6 1 0 2 12 2 0 3 4 1 0 3 8 1 0 4 7 1 0 5 9 2 0 5 15 1 0 6 7 1 0 6 21 1 0 6 22 1 0 7 11 1 0 7 23 1 0 8 10 2 0 8 24 1 0 9 10 1 0 9 25 1 0 10 19 1 0 11 13 2 0 11 14 1 0 13 18 1 0 13 26 1 0 14 17 2 0 14 27 1 0 15 28 1 0 16 17 1 0 16 18 2 0 16 20 1 0 17 29 1 0 18 30 1 0 19 31 1 0 20 32 1 0 M END > (36) 122 > (36) 480-41-1 > (36) 2.52 > (36) 2.6099999 > (36) -2.1300001 > (36) Naringenin > (36) O1c2c(C(=O)CC1c1ccc(O)cc1)c(O)cc(O)c2 > (36) Phyto $$$$ Phloretin RDKit 3D 34 35 0 0 0 0 0 0 0 0999 V2000 0.0520 1.4310 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 0.0200 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 2.0750 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 1.3340 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -0.7240 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 2.1320 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4360 -0.0550 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 1.4150 0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3630 3.6450 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 -0.7060 -0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 3.4370 0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 5.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0730 8.4150 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 4.1210 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6210 -0.7290 -0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8750 7.7690 -1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 7.6900 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 6.3760 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 6.2970 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1520 9.7770 0.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 1.8200 -0.0070 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1650 -1.8070 -0.1370 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.8300 4.0330 -0.8580 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.8940 4.0200 0.9330 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.8700 -0.0520 -0.0390 H 0 0 0 0 0 1 0 0 0 0 0 0 2.3240 3.7010 0.0730 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.3870 3.6980 0.8010 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.3070 3.7480 -0.9450 H 0 0 0 0 0 1 0 0 0 0 0 0 3.4400 -1.6840 -0.1460 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.7860 8.3470 -2.0570 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.3350 8.1860 2.2100 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.6380 5.8780 -2.1330 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.1890 5.7340 2.1450 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.3340 10.0810 0.9700 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 6 1 0 2 5 1 0 2 10 1 0 3 4 2 0 3 11 1 0 4 7 1 0 4 21 1 0 5 7 2 0 5 22 1 0 6 8 2 0 6 9 1 0 7 15 1 0 9 14 1 0 9 23 1 0 9 24 1 0 10 25 1 0 11 26 1 0 12 14 1 0 12 18 2 0 12 19 1 0 13 16 2 0 13 17 1 0 13 20 1 0 14 27 1 0 14 28 1 0 15 29 1 0 16 18 1 0 16 30 1 0 17 19 2 0 17 31 1 0 18 32 1 0 19 33 1 0 20 34 1 0 M END > (37) 123 > (37) 60-82-2 > (37) 3.51 > (37) -1.16 > (37) Phloretin > (37) Oc1cc(O)cc(O)c1C(=O)CCc1ccc(O)cc1 > (37) Phyto $$$$ BiochaninA RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 -0.0160 1.3820 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 -0.0700 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 2.0870 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 -0.7060 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3830 1.3300 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 -0.8110 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 -0.0290 0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 -2.0840 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 -2.1870 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 3.5430 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1030 1.9320 -0.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 -2.8130 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.0760 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 4.4300 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 -0.2230 -0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6570 6.3370 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 5.4610 -1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 5.8120 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 -4.1590 0.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 7.7030 -0.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 8.2840 -1.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 1.7200 -0.0220 H 0 0 0 0 0 1 0 0 0 0 0 0 2.2190 -2.5910 0.5190 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0800 -2.7450 0.2100 H 0 0 0 0 0 1 0 0 0 0 0 0 2.9260 3.4200 -2.0070 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.0960 4.0590 1.0110 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.2450 0.7440 -0.3240 H 0 0 0 0 0 1 0 0 0 0 0 0 3.1470 5.8180 -2.3070 H 0 0 0 0 0 1 0 0 0 0 0 0 0.1310 6.4860 0.6980 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.7260 -4.5390 0.5790 H 0 0 0 0 0 1 0 0 0 0 0 0 2.5170 9.3720 -1.7180 H 0 0 0 0 0 1 0 0 0 0 0 0 2.3740 8.0010 -2.8260 H 0 0 0 0 0 1 0 0 0 0 0 0 3.6410 8.0190 -1.5370 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 11 2 0 2 4 2 0 2 6 1 0 3 5 2 0 3 10 1 0 4 7 1 0 4 8 1 0 5 7 1 0 5 22 1 0 6 9 2 0 6 15 1 0 8 12 2 0 8 23 1 0 9 12 1 0 9 24 1 0 10 13 2 0 10 14 1 0 12 19 1 0 13 17 1 0 13 25 1 0 14 18 2 0 14 26 1 0 15 27 1 0 16 17 2 0 16 18 1 0 16 20 1 0 17 28 1 0 18 29 1 0 19 30 1 0 20 21 1 0 21 31 1 0 21 32 1 0 21 33 1 0 M END > (38) 124 > (38) 491-80-5 > (38) 3.4100001 > (38) -2.3699999 > (38) BiochaninA > (38) O1C=C(C(=O)c2c1cc(O)cc2O)c1ccc(OC)cc1 > (38) Phyto $$$$ Zearalanone RDKit 3D 47 48 0 0 1 0 0 0 0 0999 V2000 0.0130 1.4590 -0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 0.0060 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 -0.7460 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 -0.6220 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 2.0410 0.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 -2.1260 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 1.9920 -1.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 -2.0180 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 -2.7500 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6080 5.2340 -0.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 4.7260 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 -0.1230 -1.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 3.4780 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 -4.1050 0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2510 0.1350 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 5.0040 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 5.5850 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 3.2620 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 4.2330 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 3.9690 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 0.1940 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6970 2.4360 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6280 0.9620 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 -2.7300 -1.1110 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.8380 -2.5220 0.8520 H 0 0 0 0 0 1 0 0 0 0 0 0 2.8080 -0.7860 -1.8400 H 0 0 0 0 0 1 0 0 0 0 0 0 1.7560 3.6170 1.0090 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.6610 -4.4120 0.4940 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9420 1.1330 1.0430 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.5990 -0.3570 1.6390 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.4170 5.8390 -0.7150 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.2430 4.3820 -1.2470 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.2930 5.7770 1.2540 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.5290 6.5490 -0.3160 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.4250 3.2090 1.3880 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.6110 2.8520 -0.1550 H 0 0 0 0 0 1 0 0 0 0 0 0 0.0760 4.9760 1.4390 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9020 3.5400 1.2390 H 0 0 0 0 0 1 0 0 0 0 0 0 1.0140 3.8640 -1.9380 H 0 0 0 0 0 1 0 0 0 0 0 0 2.5640 3.3790 -1.2790 H 0 0 0 0 0 1 0 0 0 0 0 0 1.9560 5.0210 -0.9800 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.7210 -0.8360 -0.5040 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.0730 0.6140 -1.2450 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.7690 2.4990 -1.2750 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.6270 2.8670 0.2110 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.6900 0.8820 1.3300 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.5290 0.4740 -0.1570 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 7 2 0 2 3 1 0 2 4 2 0 3 6 2 0 3 12 1 0 4 8 1 0 4 15 1 0 5 13 1 0 6 9 1 0 6 24 1 0 8 9 2 0 8 25 1 0 9 14 1 0 10 11 2 0 11 17 1 0 11 18 1 0 12 26 1 0 13 19 1 0 13 20 1 0 13 27 1 0 14 28 1 0 15 21 1 0 15 29 1 0 15 30 1 0 16 17 1 0 16 19 1 0 16 31 1 0 16 32 1 0 17 33 1 0 17 34 1 0 18 22 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 20 39 1 0 20 40 1 0 20 41 1 0 21 23 1 0 21 42 1 0 21 43 1 0 22 23 1 0 22 44 1 0 22 45 1 0 23 46 1 0 23 47 1 0 M END > (39) 125 > (39) 5975-78-0 > (39) 4.8600001 > (39) 0.31999999 > (39) Zearalanone > (39) O1C(CCCC(=O)CCCCCc2c(C1=O)c(O)cc(O)c2)C > (39) Phyto $$$$ Kaempferol RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -0.0450 1.4020 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 -0.0750 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -0.6790 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0550 2.1060 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 1.5260 0.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 0.1590 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -2.0680 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 -0.3920 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 -2.6260 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 3.5860 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 -0.7750 -0.6160 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -1.7780 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 1.9600 -0.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6040 4.3580 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 4.2480 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4240 -2.9200 -0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 6.3850 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 5.7530 -1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7950 5.6440 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9390 -2.2730 1.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 7.7480 0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4210 0.2490 1.0250 H 0 0 0 0 0 1 0 0 0 0 0 0 2.7700 -3.7050 0.5300 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.8580 1.2040 -0.8710 H 0 0 0 0 0 1 0 0 0 0 0 0 0.1450 3.8810 -1.9300 H 0 0 0 0 0 1 0 0 0 0 0 0 2.1040 3.6790 1.9150 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.3600 -2.3700 -0.4390 H 0 0 0 0 0 1 0 0 0 0 0 0 0.3050 6.3420 -1.8640 H 0 0 0 0 0 1 0 0 0 0 0 0 2.2660 6.1240 1.9610 H 0 0 0 0 0 1 0 0 0 0 0 0 4.8990 -3.2440 1.1920 H 0 0 0 0 0 1 0 0 0 0 0 0 1.7970 8.0460 0.8470 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 4 2 0 1 13 1 0 2 3 1 0 2 11 2 0 3 6 2 0 3 7 1 0 4 5 1 0 4 10 1 0 5 6 1 0 6 8 1 0 7 9 2 0 7 16 1 0 8 12 2 0 8 22 1 0 9 12 1 0 9 23 1 0 10 14 2 0 10 15 1 0 12 20 1 0 13 24 1 0 14 18 1 0 14 25 1 0 15 19 2 0 15 26 1 0 16 27 1 0 17 18 2 0 17 19 1 0 17 21 1 0 18 28 1 0 19 29 1 0 20 30 1 0 21 31 1 0 M END > (40) 127 > (40) 520-18-3 > (40) 1.96 > (40) -1.61 > (40) Kaempferol > (40) O1c2c(C(=O)C(O)=C1c1ccc(O)cc1)c(O)cc(O)c2 > (40) Phyto $$$$ Morin RDKit 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -0.0310 1.3340 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 0.0270 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 -0.6470 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 0.1540 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 2.1060 0.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 1.5000 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 2.0790 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7650 -0.4210 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6980 2.9000 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 2.2790 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8630 0.3500 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 1.9630 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 3.5940 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 -1.8380 -0.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6710 1.6970 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 -0.7330 -0.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 3.4630 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 -1.7430 -0.2060 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8890 3.0140 -2.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 2.6530 1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7170 2.4950 1.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9070 4.1550 0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 3.3310 0.9290 H 0 0 0 0 0 1 0 0 0 0 0 0 5.8460 -0.1100 0.4970 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.8630 1.3280 1.9260 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.2270 4.2340 -1.8640 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.7440 -1.6290 -0.8810 H 0 0 0 0 0 1 0 0 0 0 0 0 3.1070 -2.1420 -0.4450 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3340 3.5740 -2.8510 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.9960 2.5450 2.0110 H 0 0 0 0 0 1 0 0 0 0 0 0 6.5300 1.9620 1.1420 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.3830 3.9450 0.8970 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 7 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 14 2 0 4 6 2 0 4 8 1 0 5 6 1 0 6 10 1 0 7 9 2 0 7 12 1 0 8 11 2 0 8 18 1 0 9 13 1 0 9 19 1 0 10 15 2 0 10 23 1 0 11 15 1 0 11 24 1 0 12 20 2 0 12 25 1 0 13 17 2 0 13 26 1 0 15 21 1 0 16 27 1 0 17 20 1 0 17 22 1 0 18 28 1 0 19 29 1 0 20 30 1 0 21 31 1 0 22 32 1 0 M END > (41) 128 > (41) 480-16-0 > (41) 1.54 > (41) 1.48 > (41) -3.0899999 > (41) Morin > (41) O1c2c(C(=O)C(O)=C1c1ccc(O)cc1O)c(O)cc(O)c2 > (41) Phyto $$$$ Coumestrol RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 0.0190 1.4730 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 0.1030 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 2.2340 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 -0.4440 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 -0.6990 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 0.6120 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 1.4570 -0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 1.8240 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 0.0260 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 0.5130 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6810 -0.6120 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 -2.0910 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 3.0220 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 3.4590 0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7010 -2.0030 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1410 1.7180 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 -2.7460 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4920 2.9540 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5070 1.6430 0.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 -2.6170 -0.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9420 -0.4460 0.0170 H 0 0 0 0 0 1 0 0 0 0 0 0 4.6060 -0.0450 -0.0300 H 0 0 0 0 0 1 0 0 0 0 0 0 0.3590 -2.6700 -0.0200 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.5870 3.9840 0.0310 H 0 0 0 0 0 1 0 0 0 0 0 0 2.5350 -3.8330 -0.0390 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.0580 3.8820 0.0440 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.8700 2.5440 0.0450 H 0 0 0 0 0 1 0 0 0 0 0 0 4.7870 -3.5790 -0.0510 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 8 1 0 2 4 1 0 2 5 1 0 3 7 1 0 3 14 2 0 4 6 1 0 5 9 2 0 5 12 1 0 6 8 2 0 6 10 1 0 7 9 1 0 8 13 1 0 9 11 1 0 10 16 2 0 10 21 1 0 11 15 2 0 11 22 1 0 12 17 2 0 12 23 1 0 13 18 2 0 13 24 1 0 15 17 1 0 15 20 1 0 16 18 1 0 16 19 1 0 17 25 1 0 18 26 1 0 19 27 1 0 20 28 1 0 M END > (42) 129 > (42) 479-13-0 > (42) 1.5700001 > (42) -0.050000001 > (42) Coumestrol > (42) O1c2cc(O)ccc2-c2oc3cc(O)ccc3c2C1=O > (42) Phyto $$$$ Myricetin RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 -0.0620 1.2760 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -0.0250 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3220 -0.6880 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 0.1200 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 2.0400 0.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 1.4540 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 2.0300 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7560 -0.4360 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7210 3.4740 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8650 3.5180 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 2.7200 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6710 2.8070 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 2.0010 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 2.2460 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 0.3460 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 -1.8750 -0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 1.6820 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 -0.7990 -0.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9800 -1.7470 -0.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8920 4.1810 0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2810 2.7170 -2.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 4.2620 2.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 2.4190 1.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 2.8530 1.9910 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9440 1.4140 -1.9810 H 0 0 0 0 0 1 0 0 0 0 0 0 3.2010 3.2870 1.0320 H 0 0 0 0 0 1 0 0 0 0 0 0 5.8440 -0.0790 0.4770 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.7200 -1.6970 -0.8640 H 0 0 0 0 0 1 0 0 0 0 0 0 3.1070 -2.1520 -0.4610 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.3100 3.9820 -0.7750 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.9370 2.1290 -2.8040 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.0740 4.6420 2.0020 H 0 0 0 0 0 1 0 0 0 0 0 0 5.4480 3.3210 1.3770 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 5 1 0 1 7 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 16 2 0 4 6 2 0 4 8 1 0 5 6 1 0 6 14 1 0 7 12 2 0 7 13 1 0 8 15 2 0 8 19 1 0 9 10 2 0 9 11 1 0 9 20 1 0 10 12 1 0 10 22 1 0 11 13 2 0 11 21 1 0 12 24 1 0 13 25 1 0 14 17 2 0 14 26 1 0 15 17 1 0 15 27 1 0 17 23 1 0 18 28 1 0 19 29 1 0 20 30 1 0 21 31 1 0 22 32 1 0 23 33 1 0 M END > (43) 130 > (43) 529-44-2 > (43) 1.42 > (43) -2.75 > (43) Myricetin > (43) O1c2c(C(=O)C(O)=C1c1cc(O)c(O)c(O)c1)c(O)cc(O)c2 > (43) Phyto $$$$ 2,4-Hydroxybenzophenone RDKit 3D 26 27 0 0 0 0 0 0 0 0999 V2000 -0.0390 1.4860 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 0.0100 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 2.1720 1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 2.1990 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 3.5650 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 -0.5670 -0.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 -0.7780 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 4.2630 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 1.4760 2.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 3.5930 -1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 5.6240 0.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 -0.2320 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 -2.1240 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 -2.9100 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7130 -1.0220 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5940 -2.3570 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 1.6700 -1.8980 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9240 4.1200 1.9560 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.4180 2.0980 2.7920 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1450 4.1320 -1.8120 H 0 0 0 0 0 1 0 0 0 0 0 0 0.5950 5.9780 -0.6110 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.6920 0.8010 -0.4980 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.2110 -2.5660 0.6010 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.2410 -3.9520 0.8810 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.6970 -0.5970 -0.2050 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.4840 -2.9690 0.4840 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 2 6 2 0 2 7 1 0 3 5 1 0 3 9 1 0 4 10 2 0 4 17 1 0 5 8 2 0 5 18 1 0 7 12 2 0 7 13 1 0 8 10 1 0 8 11 1 0 9 19 1 0 10 20 1 0 11 21 1 0 12 15 1 0 12 22 1 0 13 14 2 0 13 23 1 0 14 16 1 0 14 24 1 0 15 16 2 0 15 25 1 0 16 26 1 0 M END > (44) 143 > (44) 131-56-6 > (44) 2.96 > (44) -2.6099999 > (44) 2,4-Hydroxybenzophenone > (44) Oc1cc(O)ccc1C(=O)c1ccccc1 > (44) DDT $$$$ Phenolphthalein RDKit 3D 38 41 0 0 0 0 0 0 0 0999 V2000 -0.0450 1.6250 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 0.1630 0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 -0.3610 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 1.9120 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 0.7450 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 2.0130 -1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 2.1060 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5260 -1.5260 0.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 1.0960 -2.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 3.3220 -1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 1.6220 1.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 3.0070 2.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 2.9090 3.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 2.7650 -3.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 3.1000 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6150 2.0200 2.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 3.6930 -2.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 3.4080 3.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7170 1.4670 -3.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 3.1710 -4.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6280 3.2670 4.8200 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5240 0.6940 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 3.0820 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1960 1.8860 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 0.0770 -2.2470 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1960 4.0700 -0.6510 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.4920 0.9170 0.9860 H 0 0 0 0 0 1 0 0 0 0 0 0 0.9040 3.4130 1.9900 H 0 0 0 0 0 1 0 0 0 0 0 0 1.5450 4.0320 -0.5910 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.5990 1.6330 3.0690 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.3940 4.7040 -2.7040 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.2140 4.1040 4.0280 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.8540 0.7340 -4.2700 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.9100 2.4240 -5.3500 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0560 3.8640 5.3290 H 0 0 0 0 0 1 0 0 0 0 0 0 4.0620 -0.2410 -0.0120 H 0 0 0 0 0 1 0 0 0 0 0 0 4.0180 4.0040 -0.7680 H 0 0 0 0 0 1 0 0 0 0 0 0 5.2800 1.8910 -0.4770 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 4 1 0 1 6 1 0 1 7 1 0 2 3 1 0 3 5 1 0 3 8 2 0 4 5 2 0 4 15 1 0 5 22 1 0 6 9 2 0 6 10 1 0 7 11 2 0 7 12 1 0 9 19 1 0 9 25 1 0 10 17 2 0 10 26 1 0 11 16 1 0 11 27 1 0 12 18 2 0 12 28 1 0 13 16 2 0 13 18 1 0 13 21 1 0 14 17 1 0 14 19 2 0 14 20 1 0 15 23 2 0 15 29 1 0 16 30 1 0 17 31 1 0 18 32 1 0 19 33 1 0 20 34 1 0 21 35 1 0 22 24 2 0 22 36 1 0 23 24 1 0 23 37 1 0 24 38 1 0 M END > (45) 144 > (45) 77-09-8 > (45) 3.0599999 > (45) -1.87 > (45) Phenolphthalein > (45) O1C(c2c(cccc2)C1=O)(c1ccc(O)cc1)c1ccc(O)cc1 > (45) DDT $$$$ Phenolred RDKit 3D 39 42 0 0 0 0 0 0 0 0999 V2000 0.6380 1.7870 0.2880 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 0.2260 -0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2440 -0.4500 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 0.5070 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 1.7570 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 2.6430 -0.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 1.9500 1.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 -0.7000 -2.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7430 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 -1.5130 -2.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 -0.1280 -3.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 -1.8290 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 -2.8500 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6710 0.2620 -1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6090 -4.0590 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 -1.1870 -4.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 -2.9820 1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 -1.7590 -3.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 -4.0050 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -0.3720 -4.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 2.7740 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 -1.4450 -5.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -5.1630 1.8090 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 1.2730 -1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3810 2.5190 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 -1.9590 -1.1910 H 0 0 0 0 0 1 0 0 0 0 0 0 1.6650 0.5290 -3.5130 H 0 0 0 0 0 1 0 0 0 0 0 0 1.3660 -0.9960 1.8580 H 0 0 0 0 0 1 0 0 0 0 0 0 2.1930 -2.8260 -1.9830 H 0 0 0 0 0 1 0 0 0 0 0 0 3.8980 -0.6960 -2.0460 H 0 0 0 0 0 1 0 0 0 0 0 0 2.1580 -3.0350 2.9730 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.3400 -2.3880 -3.2260 H 0 0 0 0 0 1 0 0 0 0 0 0 2.9720 -4.8400 -0.8460 H 0 0 0 0 0 1 0 0 0 0 0 0 0.3440 0.0870 -5.4980 H 0 0 0 0 0 1 0 0 0 0 0 0 2.9420 3.7280 0.0770 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.4970 -0.9310 -6.3280 H 0 0 0 0 0 1 0 0 0 0 0 0 3.3300 -5.8250 1.1550 H 0 0 0 0 0 1 0 0 0 0 0 0 5.6100 1.0880 -2.0440 H 0 0 0 0 0 1 0 0 0 0 0 0 5.1520 3.2870 -0.9980 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 6 2 0 1 7 2 0 2 3 1 0 3 4 1 0 3 8 1 0 3 9 1 0 4 5 2 0 4 14 1 0 5 21 1 0 8 10 2 0 8 11 1 0 9 12 2 0 9 13 1 0 10 18 1 0 10 26 1 0 11 20 2 0 11 27 1 0 12 17 1 0 12 28 1 0 13 19 2 0 13 29 1 0 14 24 2 0 14 30 1 0 15 17 2 0 15 19 1 0 15 23 1 0 16 18 2 0 16 20 1 0 16 22 1 0 17 31 1 0 18 32 1 0 19 33 1 0 20 34 1 0 21 25 2 0 21 35 1 0 22 36 1 0 23 37 1 0 24 25 1 0 24 38 1 0 25 39 1 0 M END > (46) 145 > (46) 143-74-8 > (46) 3.02 > (46) 3.21 > (46) -3.25 > (46) Phenolred > (46) S1(OC(c2c1cccc2)(c1ccc(O)cc1)c1ccc(O)cc1)(=O)=O > (46) DDT $$$$ 4,4'-Sulfonyldiphenol RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 -0.0190 1.7550 0.0080 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -0.0180 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 2.2910 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6210 2.1840 -1.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 2.1670 1.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 2.5490 -1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 2.4840 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0930 -0.7100 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 -0.7020 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2980 3.1700 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -2.7860 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 2.9210 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 -2.1040 1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 2.9880 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 -2.0970 -1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5920 3.6020 0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 -4.1500 0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 2.4170 -2.1700 H 0 0 0 0 0 1 0 0 0 0 0 0 1.8480 2.3040 2.1570 H 0 0 0 0 0 1 0 0 0 0 0 0 0.1260 -0.1830 2.1580 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.1090 -0.1650 -2.1650 H 0 0 0 0 0 1 0 0 0 0 0 0 4.2020 3.0750 2.1220 H 0 0 0 0 0 1 0 0 0 0 0 0 0.1650 -2.6600 2.1280 H 0 0 0 0 0 1 0 0 0 0 0 0 4.1170 3.1860 -2.1840 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.0720 -2.6260 -2.1740 H 0 0 0 0 0 1 0 0 0 0 0 0 5.8970 3.7630 -0.8970 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.0030 -4.4940 -0.8830 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 2 0 1 5 2 0 2 8 2 0 2 9 1 0 3 6 2 0 3 7 1 0 6 14 1 0 6 18 1 0 7 12 2 0 7 19 1 0 8 13 1 0 8 20 1 0 9 15 2 0 9 21 1 0 10 12 1 0 10 14 2 0 10 16 1 0 11 13 2 0 11 15 1 0 11 17 1 0 12 22 1 0 13 23 1 0 14 24 1 0 15 25 1 0 16 26 1 0 17 27 1 0 M END > (47) 146 > (47) 80-09-1 > (47) 1.65 > (47) -3.0699999 > (47) 4,4'-Sulfonyldiphenol > (47) S(=O)(=O)(c1ccc(O)cc1)c1ccc(O)cc1 > (47) DDT $$$$ 4,4'-Dihydoxy-benzophenone RDKit 3D 26 27 0 0 0 0 0 0 0 0999 V2000 0.0020 1.4760 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 0.0120 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3630 2.0610 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 2.2250 0.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 -0.4530 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 3.2370 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 1.4960 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 -0.8980 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 -2.7200 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 3.2460 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 -1.8230 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6260 2.0890 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 -2.2700 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 3.8290 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1290 3.7880 0.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 -4.0510 0.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 0.2470 1.3760 H 0 0 0 0 0 1 0 0 0 0 0 0 0.8430 3.6950 -1.0100 H 0 0 0 0 0 1 0 0 0 0 0 0 2.1760 0.6090 1.7110 H 0 0 0 0 0 1 0 0 0 0 0 0 1.5450 -0.5580 -0.8210 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.5390 -2.1890 1.4960 H 0 0 0 0 0 1 0 0 0 0 0 0 4.4090 1.6560 1.7810 H 0 0 0 0 0 1 0 0 0 0 0 0 1.0940 -2.9660 -0.6810 H 0 0 0 0 0 1 0 0 0 0 0 0 3.0740 4.7360 -0.9160 H 0 0 0 0 0 1 0 0 0 0 0 0 5.1620 4.5890 -0.0310 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.3400 -4.5570 0.0700 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 2 0 2 5 2 0 2 8 1 0 3 6 2 0 3 7 1 0 5 11 1 0 5 17 1 0 6 14 1 0 6 18 1 0 7 12 2 0 7 19 1 0 8 13 2 0 8 20 1 0 9 11 2 0 9 13 1 0 9 16 1 0 10 12 1 0 10 14 2 0 10 15 1 0 11 21 1 0 12 22 1 0 13 23 1 0 14 24 1 0 15 25 1 0 16 26 1 0 M END > (48) 162 > (48) 611-99-4 > (48) 2.1900001 > (48) -2.46 > (48) 4,4'-Dihydoxy-benzophenone > (48) Oc1ccc(cc1)C(=O)c1ccc(O)cc1 > (48) DDT $$$$ 6-Hydroxyflavanone RDKit 3D 30 32 0 0 1 0 0 0 0 0999 V2000 -0.0350 1.4870 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 0.0180 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 1.6020 -0.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 2.1980 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 0.2480 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 -0.5920 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 2.1570 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 -0.6490 0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1330 3.5920 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 -0.3340 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 3.5470 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 4.2710 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4820 4.1730 0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 -0.1200 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1520 -1.1330 -1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4290 -1.6950 -1.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8840 -0.6840 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2940 -1.4700 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 0.2820 -1.6900 H 0 0 0 0 0 1 0 0 0 0 0 0 1.3410 -1.6190 -0.1630 H 0 0 0 0 0 1 0 0 0 0 0 0 1.7190 -0.6160 1.2630 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1900 1.6100 0.2120 H 0 0 0 0 0 1 0 0 0 0 0 0 2.0610 4.1490 -0.2550 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.0910 5.3560 -0.1470 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.3420 5.1330 0.0340 H 0 0 0 0 0 1 0 0 0 0 0 0 4.3020 0.4900 1.2660 H 0 0 0 0 0 1 0 0 0 0 0 0 3.4910 -1.3260 -2.5690 H 0 0 0 0 0 1 0 0 0 0 0 0 5.7490 -2.3100 -2.5670 H 0 0 0 0 0 1 0 0 0 0 0 0 6.5580 -0.5100 1.2480 H 0 0 0 0 0 1 0 0 0 0 0 0 7.2880 -1.9090 -0.6650 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 4 2 0 1 7 1 0 2 6 1 0 2 8 2 0 3 4 1 0 3 5 1 0 4 9 1 0 5 6 1 0 5 10 1 0 5 19 1 0 6 20 1 0 6 21 1 0 7 11 2 0 7 22 1 0 9 12 2 0 9 23 1 0 10 14 2 0 10 15 1 0 11 12 1 0 11 13 1 0 12 24 1 0 13 25 1 0 14 17 1 0 14 26 1 0 15 16 2 0 15 27 1 0 16 18 1 0 16 28 1 0 17 18 2 0 17 29 1 0 18 30 1 0 M END > (49) 166 > (49) 4250-77-5 > (49) 2.8 > (49) -3.05 > (49) 6-Hydroxyflavanone > (49) O1c2c(cc(O)cc2)C(=O)CC1c1ccccc1 > (49) Phyto $$$$ 7-Hydroxyflavanone RDKit 3D 30 32 0 0 1 0 0 0 0 0999 V2000 -0.0170 1.3800 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 0.0140 0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 2.1340 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 1.4340 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 -0.5280 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -0.0680 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2530 2.0170 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 3.5280 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 2.0570 -0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 -2.0420 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 3.4050 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 4.1680 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 3.9900 -0.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 -2.7380 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 -2.7790 1.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 -4.1750 1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4240 -4.1330 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 -4.8510 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 -0.1860 1.7700 H 0 0 0 0 0 1 0 0 0 0 0 0 3.3140 -0.4660 0.4070 H 0 0 0 0 0 1 0 0 0 0 0 0 2.3650 -0.3760 -1.1000 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1720 1.4380 0.0090 H 0 0 0 0 0 1 0 0 0 0 0 0 2.0150 4.1160 -0.1500 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.1760 5.2500 -0.2380 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.4260 4.9520 -0.2590 H 0 0 0 0 0 1 0 0 0 0 0 0 0.0090 -2.1960 -1.1550 H 0 0 0 0 0 1 0 0 0 0 0 0 2.1700 -2.2710 2.5860 H 0 0 0 0 0 1 0 0 0 0 0 0 2.0900 -4.7340 2.5680 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.0640 -4.6580 -1.1480 H 0 0 0 0 0 1 0 0 0 0 0 0 0.9760 -5.9370 0.7070 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 7 1 0 2 5 1 0 3 4 1 0 3 8 1 0 4 6 1 0 4 9 2 0 5 6 1 0 5 10 1 0 5 19 1 0 6 20 1 0 6 21 1 0 7 11 2 0 7 22 1 0 8 12 2 0 8 23 1 0 10 14 2 0 10 15 1 0 11 12 1 0 11 13 1 0 12 24 1 0 13 25 1 0 14 17 1 0 14 26 1 0 15 16 2 0 15 27 1 0 16 18 1 0 16 28 1 0 17 18 2 0 17 29 1 0 18 30 1 0 M END > (50) 167 > (50) 6515-36-2 > (50) 2.8 > (50) -3.73 > (50) 7-Hydroxyflavanone > (50) O1c2c(ccc(O)c2)C(=O)CC1c1ccccc1 > (50) Phyto $$$$ 2,2'-Methylenebis(4-chlorophenol) RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 0.0020 1.5140 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 -0.5430 -1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 0.0030 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 2.2410 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 -0.9080 -2.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 2.2220 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 -0.6700 -2.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 -1.3970 -3.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 3.6370 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 -1.1570 -3.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 3.6170 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 4.3270 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 -1.5210 -4.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 4.4670 -0.1520 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -1.3060 -4.3040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 -0.7810 -1.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 1.5630 0.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -0.3740 0.5460 H 0 0 0 0 0 1 0 0 0 0 0 0 0.8540 -0.4120 0.5130 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1420 1.6790 -0.1770 H 0 0 0 0 0 1 0 0 0 0 0 0 2.1140 -0.3850 -1.6710 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1440 -1.6820 -3.8770 H 0 0 0 0 0 1 0 0 0 0 0 0 2.1070 4.2030 0.3190 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.0280 5.4130 0.1440 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.0140 -1.9000 -5.0900 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.1300 -1.0810 -1.9660 H 0 0 0 0 0 1 0 0 0 0 0 0 3.1010 2.2030 0.3680 H 0 0 0 0 0 1 0 0 0 0 0 0 1 3 1 0 1 4 2 0 1 6 1 0 2 3 1 0 2 5 2 0 2 7 1 0 3 18 1 0 3 19 1 0 4 9 1 0 4 17 1 0 5 8 1 0 5 16 1 0 6 11 2 0 6 20 1 0 7 10 2 0 7 21 1 0 8 13 2 0 8 22 1 0 9 12 2 0 9 23 1 0 10 13 1 0 10 15 1 0 11 12 1 0 11 14 1 0 12 24 1 0 13 25 1 0 16 26 1 0 17 27 1 0 M END > (51) 172 > (51) 97-23-4 > (51) 4.2600002 > (51) 4.3400002 > (51) -2.45 > (51) 2,2'-Methylenebis(4-chlorophenol) > (51) Clc1cc(Cc2cc(Cl)ccc2O)c(O)cc1 > (51) DDT $$$$ Diphenolicacid RDKit 3D 38 39 0 0 0 0 0 0 0 0999 V2000 -0.0410 1.6180 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 0.0520 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 2.1610 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 2.1250 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 -2.0850 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 -2.6520 0.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9470 2.9160 1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8320 3.5080 -1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 1.2610 -2.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 1.8800 -1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 -0.5530 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 3.0670 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 3.1190 -3.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 -2.5980 2.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5720 2.3320 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 1.7550 -3.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 3.3660 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 4.0050 -2.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 3.5540 -4.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3730 3.4780 -0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 2.1040 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 -0.3330 -0.8300 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9990 -0.3510 0.1000 H 0 0 0 0 0 1 0 0 0 0 0 0 1.3540 3.1600 1.9530 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.3330 4.2160 -0.8660 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.4750 0.1860 -1.9800 H 0 0 0 0 0 1 0 0 0 0 0 0 1.8810 1.2970 -1.9200 H 0 0 0 0 0 1 0 0 0 0 0 0 0.2680 -0.2670 2.2220 H 0 0 0 0 0 1 0 0 0 0 0 0 1.7950 -0.1930 1.3300 H 0 0 0 0 0 1 0 0 0 0 0 0 4.2060 2.1010 -1.9650 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.6190 1.0710 -3.9380 H 0 0 0 0 0 1 0 0 0 0 0 0 3.6530 3.9400 1.8830 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.4940 5.0740 -2.8380 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.6560 4.5130 -4.6980 H 0 0 0 0 0 1 0 0 0 0 0 0 5.5990 3.9050 0.7290 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.4610 1.7990 2.1930 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9060 1.6980 1.1860 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9810 3.1960 1.2620 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 21 1 0 2 11 1 0 2 22 1 0 2 23 1 0 3 7 2 0 3 10 1 0 4 8 2 0 4 9 1 0 5 6 2 0 5 11 1 0 5 14 1 0 7 17 1 0 7 24 1 0 8 18 1 0 8 25 1 0 9 16 2 0 9 26 1 0 10 15 2 0 10 27 1 0 11 28 1 0 11 29 1 0 12 15 1 0 12 17 2 0 12 20 1 0 13 16 1 0 13 18 2 0 13 19 1 0 15 30 1 0 16 31 1 0 17 32 1 0 18 33 1 0 19 34 1 0 20 35 1 0 21 36 1 0 21 37 1 0 21 38 1 0 M CHG 1 14 -1 M END > (52) 174 > (52) 126-00-1 > (52) 3.3900001 > (52) -3.1300001 > (52) Diphenolicacid > (52) Oc1ccc(cc1)C(CCC(O)=O)(C)c1ccc(O)cc1 > (52) DDT $$$$ Nordihydroguaiareticacid RDKit 3D 44 45 0 0 1 0 0 0 0 0999 V2000 -0.0800 1.3730 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3970 6.3310 2.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6110 5.7560 3.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 0.0150 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0920 2.1110 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2450 5.5630 2.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3060 4.1880 2.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 1.4800 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 2.2680 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0600 3.3340 2.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4900 3.1890 1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 2.4340 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6910 4.3980 3.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 -0.6290 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 0.1070 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5350 3.6160 3.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3420 7.6700 2.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 1.9860 -1.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6980 6.5830 3.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 -0.6380 -0.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5250 2.4890 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 3.1550 2.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 3.1700 -0.8000 H 0 0 0 0 0 1 0 0 0 0 0 0 6.3090 6.0350 2.3850 H 0 0 0 0 0 1 0 0 0 0 0 0 3.4300 3.2590 -0.5000 H 0 0 0 0 0 1 0 0 0 0 0 0 4.2850 1.7420 -0.6790 H 0 0 0 0 0 1 0 0 0 0 0 0 5.3280 3.8010 3.5070 H 0 0 0 0 0 1 0 0 0 0 0 0 6.2540 2.3370 3.2560 H 0 0 0 0 0 1 0 0 0 0 0 0 5.3230 4.1930 0.9900 H 0 0 0 0 0 1 0 0 0 0 0 0 4.2730 1.4360 1.8250 H 0 0 0 0 0 1 0 0 0 0 0 0 10.6270 3.9320 3.6970 H 0 0 0 0 0 1 0 0 0 0 0 0 1.0750 -1.6870 0.2990 H 0 0 0 0 0 1 0 0 0 0 0 0 3.1640 -0.3980 0.4640 H 0 0 0 0 0 1 0 0 0 0 0 0 8.5980 2.5520 3.5310 H 0 0 0 0 0 1 0 0 0 0 0 0 9.2620 7.9770 2.6370 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9010 1.2680 -1.0300 H 0 0 0 0 0 1 0 0 0 0 0 0 11.4680 6.0510 3.4680 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1550 -1.5710 -0.2220 H 0 0 0 0 0 1 0 0 0 0 0 0 6.6450 1.4380 0.7870 H 0 0 0 0 0 1 0 0 0 0 0 0 7.5070 2.9690 0.5600 H 0 0 0 0 0 1 0 0 0 0 0 0 6.2360 2.5320 -0.5500 H 0 0 0 0 0 1 0 0 0 0 0 0 2.9530 4.1980 1.9630 H 0 0 0 0 0 1 0 0 0 0 0 0 3.3590 3.1390 3.3300 H 0 0 0 0 0 1 0 0 0 0 0 0 2.0950 2.6720 2.2270 H 0 0 0 0 0 1 0 0 0 0 0 0 1 4 2 0 1 5 1 0 1 18 1 0 2 3 2 0 2 6 1 0 2 17 1 0 3 13 1 0 3 19 1 0 4 14 1 0 4 20 1 0 5 8 2 0 5 23 1 0 6 7 2 0 6 24 1 0 7 10 1 0 7 16 1 0 8 9 1 0 8 15 1 0 9 12 1 0 9 25 1 0 9 26 1 0 10 11 1 0 10 27 1 0 10 28 1 0 11 12 1 0 11 21 1 0 11 29 1 0 12 22 1 0 12 30 1 0 13 16 2 0 13 31 1 0 14 15 2 0 14 32 1 0 15 33 1 0 16 34 1 0 17 35 1 0 18 36 1 0 19 37 1 0 20 38 1 0 21 39 1 0 21 40 1 0 21 41 1 0 22 42 1 0 22 43 1 0 22 44 1 0 M END > (53) 175 > (53) 500-38-9 > (53) 4.6399999 > (53) -1.51 > (53) Nordihydroguaiareticacid > (53) Oc1cc(ccc1O)CC(C(Cc1cc(O)c(O)cc1)C)C > (53) Other $$$$ Phenolphthalin RDKit 3D 39 41 0 0 0 0 0 0 0 0999 V2000 -0.1970 1.1160 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 0.0280 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 2.0470 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 -0.3640 -1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 3.0650 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 2.6390 2.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 -0.4850 -0.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 1.7800 3.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 3.9850 2.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 3.2950 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 3.7910 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5410 -0.5770 -2.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 3.5890 4.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 4.9190 -2.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 1.3860 1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 4.7150 -1.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 4.4570 3.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2960 4.2170 -2.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0740 2.2510 4.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 4.0980 5.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 5.8210 -3.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 -0.7360 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 0.6090 1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 -0.4510 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 1.4190 0.5130 H 0 0 0 0 0 1 0 0 0 0 0 0 1.9850 0.7290 2.8410 H 0 0 0 0 0 1 0 0 0 0 0 0 0.7130 4.6890 1.6570 H 0 0 0 0 0 1 0 0 0 0 0 0 3.1410 2.7380 -0.9150 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.0450 3.6420 -0.3380 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3150 2.2220 2.1280 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9360 5.2670 -2.1830 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1870 5.5010 3.9210 H 0 0 0 0 0 1 0 0 0 0 0 0 3.2340 4.3650 -2.7490 H 0 0 0 0 0 1 0 0 0 0 0 0 2.4520 1.5620 5.1040 H 0 0 0 0 0 1 0 0 0 0 0 0 2.4150 3.3870 6.4660 H 0 0 0 0 0 1 0 0 0 0 0 0 2.0300 5.8070 -4.0150 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.5170 -1.5640 -1.0570 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.3290 0.8410 1.9930 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.4470 -1.0540 0.3960 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 15 1 0 2 4 1 0 2 22 1 0 3 5 1 0 3 6 1 0 3 25 1 0 4 7 2 0 4 12 1 0 5 10 2 0 5 11 1 0 6 8 2 0 6 9 1 0 8 19 1 0 8 26 1 0 9 17 2 0 9 27 1 0 10 18 1 0 10 28 1 0 11 16 2 0 11 29 1 0 13 17 1 0 13 19 2 0 13 20 1 0 14 16 1 0 14 18 2 0 14 21 1 0 15 23 2 0 15 30 1 0 16 31 1 0 17 32 1 0 18 33 1 0 19 34 1 0 20 35 1 0 21 36 1 0 22 24 2 0 22 37 1 0 23 24 1 0 23 38 1 0 24 39 1 0 M CHG 1 12 -1 M END > (54) 178 > (54) 81-90-3 > (54) 3.95 > (54) -3.6700001 > (54) Phenolphthalin > (54) Oc1ccc(cc1)C(c1ccccc1C(O)=O)c1ccc(O)cc1 > (54) DDT $$$$ 4-Hydroxybiphenyl RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.0180 1.4700 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 -0.0020 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 2.2010 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 2.1880 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0700 4.2790 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 3.5970 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 3.5860 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0580 5.6410 0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 -0.7550 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 -0.6970 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 -2.0940 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 -2.1520 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 -2.8200 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 1.6830 1.1590 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.8500 1.6570 -1.1340 H 0 0 0 0 0 1 0 0 0 0 0 0 1.7540 4.1490 1.1900 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9000 4.1070 -1.0820 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.8350 5.9780 -0.3650 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9980 -0.2550 0.7620 H 0 0 0 0 0 1 0 0 0 0 0 0 2.0240 -0.1510 -0.8050 H 0 0 0 0 0 1 0 0 0 0 0 0 2.0620 -2.6130 -0.8380 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9430 -2.7160 0.7050 H 0 0 0 0 0 1 0 0 0 0 0 0 0.0820 -3.9070 -0.0900 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 2 9 2 0 2 10 1 0 3 6 1 0 3 14 1 0 4 7 2 0 4 15 1 0 5 6 2 0 5 7 1 0 5 8 1 0 6 16 1 0 7 17 1 0 8 18 1 0 9 12 1 0 9 19 1 0 10 11 2 0 10 20 1 0 11 13 1 0 11 21 1 0 12 13 2 0 12 22 1 0 13 23 1 0 M END > (55) 179 > (55) 92-69-3 > (55) 3.2 > (55) 3.28 > (55) -3.04 > (55) 4-Hydroxybiphenyl > (55) Oc1ccc(cc1)-c1ccccc1 > (55) PCB $$$$ Droloxifene RDKit 3D 59 61 0 0 0 0 0 0 0 0999 V2000 0.2320 1.3920 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 0.0840 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 2.1830 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 2.0340 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 2.9050 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 -0.7540 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 2.1360 1.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 2.5590 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 3.6460 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5910 3.7900 0.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6180 3.2510 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 2.7420 1.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 3.1600 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 2.2240 1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 -0.6880 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8460 3.8550 0.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8310 4.3560 -1.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5340 3.9220 2.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 2.9740 2.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9140 4.5250 1.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 -0.8760 -1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 -1.4350 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7740 3.6850 1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0830 2.4180 1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6760 4.6140 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 -0.7630 -1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 -2.2350 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5190 -1.6790 -1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 -2.3580 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 2.8760 -1.3720 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1950 1.7400 2.6930 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3140 2.4980 -1.5490 H 0 0 0 0 0 1 0 0 0 0 0 0 -6.8510 3.6650 -0.0270 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.3700 2.7980 2.9600 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.5220 3.5590 -1.2880 H 0 0 0 0 0 1 0 0 0 0 0 0 1.5740 1.6670 2.7650 H 0 0 0 0 0 1 0 0 0 0 0 0 2.4290 -0.2490 0.5310 H 0 0 0 0 0 1 0 0 0 0 0 0 1.5170 -1.7070 0.3000 H 0 0 0 0 0 1 0 0 0 0 0 0 3.3170 4.2570 -1.9340 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.6440 2.9230 2.5390 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.9890 4.5690 2.8000 H 0 0 0 0 0 1 0 0 0 0 0 0 3.6110 3.0010 3.1820 H 0 0 0 0 0 1 0 0 0 0 0 0 -6.7950 5.5630 1.5030 H 0 0 0 0 0 1 0 0 0 0 0 0 -7.5730 4.4880 2.7050 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9410 -0.3560 -2.3190 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.0680 -1.3500 1.8770 H 0 0 0 0 0 1 0 0 0 0 0 0 4.6730 4.2670 1.3260 H 0 0 0 0 0 1 0 0 0 0 0 0 -8.8210 2.5160 1.8520 H 0 0 0 0 0 1 0 0 0 0 0 0 -7.2310 1.8150 1.3720 H 0 0 0 0 0 1 0 0 0 0 0 0 -8.5310 1.9680 0.1610 H 0 0 0 0 0 1 0 0 0 0 0 0 -9.4590 4.7860 0.7940 H 0 0 0 0 0 1 0 0 0 0 0 0 -9.0650 4.0630 -0.8100 H 0 0 0 0 0 1 0 0 0 0 0 0 -8.2380 5.5580 -0.2840 H 0 0 0 0 0 1 0 0 0 0 0 0 2.2640 0.2340 -1.9620 H 0 0 0 0 0 1 0 0 0 0 0 0 1.4590 -1.3330 -2.1620 H 0 0 0 0 0 1 0 0 0 0 0 0 3.1160 -1.2630 -1.5570 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.0510 -2.7690 1.4720 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.9200 -1.7820 -2.7100 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.9780 -2.9930 -0.8190 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 2 6 1 0 2 15 1 0 3 5 2 0 3 14 1 0 4 7 2 0 4 8 1 0 5 9 1 0 5 30 1 0 6 21 2 0 6 22 1 0 7 12 1 0 7 31 1 0 8 13 2 0 8 32 1 0 9 17 1 0 9 23 2 0 10 20 1 0 10 24 1 0 10 25 1 0 10 33 1 0 11 12 2 0 11 13 1 0 11 16 1 0 12 34 1 0 13 35 1 0 14 19 2 0 14 36 1 0 15 26 1 0 15 37 1 0 15 38 1 0 16 18 1 0 17 39 1 0 18 20 1 0 18 40 1 0 18 41 1 0 19 23 1 0 19 42 1 0 20 43 1 0 20 44 1 0 21 28 1 0 21 45 1 0 22 27 2 0 22 46 1 0 23 47 1 0 24 48 1 0 24 49 1 0 24 50 1 0 25 51 1 0 25 52 1 0 25 53 1 0 26 54 1 0 26 55 1 0 26 56 1 0 27 29 1 0 27 57 1 0 28 29 2 0 28 58 1 0 29 59 1 0 M CHG 1 10 1 M END > (56) 180 > (56) 82413-20-5 > (56) 5.8200002 > (56) 1.1799999 > (56) Droloxifene > (56) O(CCN(C)C)c1ccc(cc1)C(=C(CC)c1ccccc1)c1cc(O)ccc1 > (56) DES $$$$ BisphenolB RDKit 3D 36 37 0 0 0 0 0 0 0 0999 V2000 -0.0390 1.3810 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -0.1620 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 1.7690 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 -0.8770 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1960 -0.9030 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 1.2200 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 2.6610 -1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 2.4240 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3890 -2.9690 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 1.5430 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 -2.2710 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.9870 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 -2.2960 -1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 -4.3290 -0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4760 2.7150 -0.9410 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 1.9540 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 2.0520 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 1.5990 -0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 -0.3720 1.9530 H 0 0 0 0 0 1 0 0 0 0 0 0 0.5830 -0.3930 -2.0920 H 0 0 0 0 0 1 0 0 0 0 0 0 2.2230 0.5240 1.2510 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1000 3.1270 -2.0270 H 0 0 0 0 0 1 0 0 0 0 0 0 4.5800 1.1060 0.8710 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1390 -2.8080 1.8760 H 0 0 0 0 0 1 0 0 0 0 0 0 3.4340 3.6790 -2.3760 H 0 0 0 0 0 1 0 0 0 0 0 0 0.3920 -2.8280 -2.1420 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.1650 -4.6760 -0.9540 H 0 0 0 0 0 1 0 0 0 0 0 0 5.5640 3.3440 -1.6760 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.7250 1.6210 -2.1640 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9590 3.0510 -1.1720 H 0 0 0 0 0 1 0 0 0 0 0 0 0.2470 1.7090 2.0930 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.4290 1.8500 1.5820 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.2840 3.1410 1.2150 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.6680 0.5190 -1.0030 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.0830 2.0330 -1.8040 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.9070 2.0000 -0.0510 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 16 1 0 1 17 1 0 2 4 2 0 2 5 1 0 3 6 2 0 3 7 1 0 4 11 1 0 4 19 1 0 5 13 2 0 5 20 1 0 6 10 1 0 6 21 1 0 7 12 2 0 7 22 1 0 8 10 2 0 8 12 1 0 8 15 1 0 9 11 2 0 9 13 1 0 9 14 1 0 10 23 1 0 11 24 1 0 12 25 1 0 13 26 1 0 14 27 1 0 15 28 1 0 16 18 1 0 16 29 1 0 16 30 1 0 17 31 1 0 17 32 1 0 17 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 M END > (57) 181 > (57) 77-40-7 > (57) 4.1300001 > (57) -1.0700001 > (57) BisphenolB > (57) Oc1ccc(cc1)C(CC)(C)c1ccc(O)cc1 > (57) DDT $$$$ Toremifene RDKit 3D 58 60 0 0 0 0 0 0 0 0999 V2000 -0.1520 1.3180 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 0.0900 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 2.2020 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 1.7890 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 -0.4400 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 2.3410 -2.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 2.9280 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5480 5.3790 -2.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 3.8990 -1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 3.1860 -2.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 3.7660 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 -0.8990 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9600 4.7490 -1.9820 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 -1.8490 2.9390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1970 4.9550 -3.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3940 5.9000 -3.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 2.6860 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3140 -0.3060 1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 1.3710 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 -1.0840 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 -0.7160 2.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2650 4.2110 -3.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5030 6.4720 -2.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6130 -0.8180 1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7290 1.8330 -1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3390 -1.5940 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3470 3.1460 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 -1.4630 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 2.7190 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5190 1.7900 -2.7490 H 0 0 0 0 0 1 0 0 0 0 0 0 1.5810 2.8460 1.2940 H 0 0 0 0 0 1 0 0 0 0 0 0 6.1060 5.0420 -1.7740 H 0 0 0 0 0 1 0 0 0 0 0 0 2.2590 3.2590 -3.6060 H 0 0 0 0 0 1 0 0 0 0 0 0 3.3540 4.3200 0.4350 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.5550 -1.9260 0.6950 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.8370 -0.8130 0.3390 H 0 0 0 0 0 1 0 0 0 0 0 0 4.4210 4.0050 -3.8750 H 0 0 0 0 0 1 0 0 0 0 0 0 3.3240 5.4210 -3.8490 H 0 0 0 0 0 1 0 0 0 0 0 0 5.1230 6.8760 -3.0760 H 0 0 0 0 0 1 0 0 0 0 0 0 5.7450 6.0210 -4.5220 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3780 3.0310 1.5500 H 0 0 0 0 0 1 0 0 0 0 0 0 1.9320 0.1950 2.4030 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0630 0.6800 -2.0060 H 0 0 0 0 0 1 0 0 0 0 0 0 1.4360 -1.1950 -1.6530 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.4940 0.2950 2.6120 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.2500 -0.9170 2.9710 H 0 0 0 0 0 1 0 0 0 0 0 0 7.7060 4.5330 -4.2080 H 0 0 0 0 0 1 0 0 0 0 0 0 6.5480 3.4020 -3.4160 H 0 0 0 0 0 1 0 0 0 0 0 0 8.0390 3.8820 -2.5620 H 0 0 0 0 0 1 0 0 0 0 0 0 7.9530 6.8760 -3.1710 H 0 0 0 0 0 1 0 0 0 0 0 0 8.2630 6.0440 -1.6020 H 0 0 0 0 0 1 0 0 0 0 0 0 6.9420 7.2420 -1.7240 H 0 0 0 0 0 1 0 0 0 0 0 0 4.2240 -0.7200 2.4270 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.3900 1.5030 -2.0900 H 0 0 0 0 0 1 0 0 0 0 0 0 3.7340 -2.1020 -1.6130 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.7100 3.8400 1.4510 H 0 0 0 0 0 1 0 0 0 0 0 0 5.1310 -1.8710 0.4250 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.2200 3.0790 -0.3650 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 2 5 1 0 2 12 1 0 3 6 2 0 3 7 1 0 4 17 2 0 4 19 1 0 5 18 2 0 5 20 1 0 6 10 1 0 6 30 1 0 7 11 2 0 7 31 1 0 8 16 1 0 8 22 1 0 8 23 1 0 8 32 1 0 9 10 2 0 9 11 1 0 9 13 1 0 10 33 1 0 11 34 1 0 12 21 1 0 12 35 1 0 12 36 1 0 13 15 1 0 14 21 1 0 15 16 1 0 15 37 1 0 15 38 1 0 16 39 1 0 16 40 1 0 17 27 1 0 17 41 1 0 18 24 1 0 18 42 1 0 19 25 2 0 19 43 1 0 20 26 2 0 20 44 1 0 21 45 1 0 21 46 1 0 22 47 1 0 22 48 1 0 22 49 1 0 23 50 1 0 23 51 1 0 23 52 1 0 24 28 2 0 24 53 1 0 25 29 1 0 25 54 1 0 26 28 1 0 26 55 1 0 27 29 2 0 27 56 1 0 28 57 1 0 29 58 1 0 M CHG 1 8 1 M END > (58) 182 > (58) 89778-26-7 > (58) 6.5599999 > (58) 0.14 > (58) Toremifene > (58) ClCCC(=C(c1ccc(OCCN(C)C)cc1)c1ccccc1)c1ccccc1 > (58) DES $$$$ 4-tert-Amylphenol RDKit 3D 28 28 0 0 0 0 0 0 0 0999 V2000 -0.0220 1.5170 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 -0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 -0.7750 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 -0.7640 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 -2.8580 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 -2.1730 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 -2.1650 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 -4.2220 -0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4050 2.1570 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 2.0000 -1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 1.9810 1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4790 3.6820 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -0.2710 0.0210 H 0 0 0 0 0 1 0 0 0 0 0 0 2.1910 -0.2690 -0.0230 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1150 -2.7200 0.0050 H 0 0 0 0 0 1 0 0 0 0 0 0 2.1810 -2.6890 -0.0380 H 0 0 0 0 0 1 0 0 0 0 0 0 0.9000 -4.5580 -0.0370 H 0 0 0 0 0 1 0 0 0 0 0 0 1.9500 1.8140 -0.8900 H 0 0 0 0 0 1 0 0 0 0 0 0 1.9700 1.8040 0.8720 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.2840 1.7050 -2.1570 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9160 3.0880 -1.2470 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.8120 1.5850 -1.2820 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.2330 1.6760 2.1880 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.7820 1.5650 1.3470 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.8880 3.0690 1.3100 H 0 0 0 0 0 1 0 0 0 0 0 0 1.0040 4.1190 -0.8750 H 0 0 0 0 0 1 0 0 0 0 0 0 2.5280 3.9970 -0.0020 H 0 0 0 0 0 1 0 0 0 0 0 0 1.0220 4.1090 0.9040 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 10 1 0 1 11 1 0 2 3 2 0 2 4 1 0 3 6 1 0 3 13 1 0 4 7 2 0 4 14 1 0 5 6 2 0 5 7 1 0 5 8 1 0 6 15 1 0 7 16 1 0 8 17 1 0 9 12 1 0 9 18 1 0 9 19 1 0 10 20 1 0 10 21 1 0 10 22 1 0 11 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 12 27 1 0 12 28 1 0 M END > (59) 183 > (59) 80-46-6 > (59) 3.9100001 > (59) -3.26 > (59) 4-tert-Amylphenol > (59) Oc1ccc(cc1)C(CC)(C)C > (59) Phenol $$$$ Bis(4-hydroxyphenyl)methane RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 -0.0180 1.5110 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 -0.5570 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 0.0020 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -1.5810 4.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0580 4.3060 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 2.2390 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 -0.8300 2.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 2.2080 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 -0.7950 2.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 -1.3070 3.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 3.6340 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 3.6040 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -1.3440 3.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1230 -2.0870 5.3030 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 5.6690 -0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 -0.3740 -0.5250 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.8650 -0.3980 -0.5100 H 0 0 0 0 0 1 0 0 0 0 0 0 2.1380 1.7250 -0.0400 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1330 -0.6470 1.6280 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1790 1.6650 0.0020 H 0 0 0 0 0 1 0 0 0 0 0 0 2.1840 -0.5840 1.5920 H 0 0 0 0 0 1 0 0 0 0 0 0 2.2030 -1.4930 3.8900 H 0 0 0 0 0 1 0 0 0 0 0 0 2.0890 4.1940 -0.1250 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.2140 4.1190 -0.0830 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1010 -1.5500 3.9120 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.7810 -2.2410 5.6240 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9450 5.9990 -0.1860 H 0 0 0 0 0 1 0 0 0 0 0 0 1 3 1 0 1 6 2 0 1 8 1 0 2 3 1 0 2 7 1 0 2 9 2 0 3 16 1 0 3 17 1 0 4 10 2 0 4 13 1 0 4 14 1 0 5 11 2 0 5 12 1 0 5 15 1 0 6 11 1 0 6 18 1 0 7 13 2 0 7 19 1 0 8 12 2 0 8 20 1 0 9 10 1 0 9 21 1 0 10 22 1 0 11 23 1 0 12 24 1 0 13 25 1 0 14 26 1 0 15 27 1 0 M END > (60) 185 > (60) 620-92-8 > (60) 2.9100001 > (60) 3.0599999 > (60) -3.02 > (60) Bis(4-hydroxyphenyl)methane > (60) Oc1ccc(cc1)Cc1ccc(O)cc1 > (60) DDT $$$$ 4-Ethylphenol RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.0330 1.3960 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 0.0280 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 0.0060 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 2.1160 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -0.6790 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 1.4300 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 2.0240 -0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7170 -0.7120 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1980 -0.9800 1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9610 -0.5440 -0.0270 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1620 3.2020 -0.0270 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1900 -1.7660 -0.0290 H 0 0 0 0 0 1 0 0 0 0 0 0 3.3040 1.9960 -0.0300 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.0960 2.9840 -0.0260 H 0 0 0 0 0 1 0 0 0 0 0 0 4.4720 -0.1330 -0.5710 H 0 0 0 0 0 1 0 0 0 0 0 0 3.6120 -1.6600 -0.5670 H 0 0 0 0 0 1 0 0 0 0 0 0 4.3520 -0.0460 1.9430 H 0 0 0 0 0 1 0 0 0 0 0 0 5.1480 -1.5230 1.3730 H 0 0 0 0 0 1 0 0 0 0 0 0 3.4740 -1.5830 1.9500 H 0 0 0 0 0 1 0 0 0 0 0 0 1 3 2 0 1 4 1 0 1 7 1 0 2 5 2 0 2 6 1 0 2 8 1 0 3 5 1 0 3 10 1 0 4 6 2 0 4 11 1 0 5 12 1 0 6 13 1 0 7 14 1 0 8 9 1 0 8 15 1 0 8 16 1 0 9 17 1 0 9 18 1 0 9 19 1 0 M END > (61) 213 > (61) 123-07-9 > (61) 2.5799999 > (61) 2.55 > (61) -4.1700001 > (61) 4-Ethylphenol > (61) Oc1ccc(cc1)CC > (61) Phenol $$$$ 3',4',7-Trihydroxyisoflavone RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -0.0600 1.4530 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 -0.0370 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 -0.6630 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 2.0910 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4380 0.1500 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3240 2.2090 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 1.5180 -0.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 3.2160 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 -2.0560 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 -0.4220 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 3.9130 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -0.7260 -0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7210 3.6430 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2510 1.9210 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 2.6370 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8370 -1.8070 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7180 -2.6310 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 4.8440 -1.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8640 4.3730 0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0960 -2.3280 -0.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 3.1700 -0.3600 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9540 3.4470 -1.9000 H 0 0 0 0 0 1 0 0 0 0 0 0 0.5700 -2.6920 -0.1700 H 0 0 0 0 0 1 0 0 0 0 0 0 4.5890 0.2060 -0.5540 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0480 1.1370 1.5920 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.1510 2.4170 1.7660 H 0 0 0 0 0 1 0 0 0 0 0 0 2.8130 -3.7120 -0.3060 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.0760 4.7490 -2.1280 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.6520 5.2850 -0.0660 H 0 0 0 0 0 1 0 0 0 0 0 0 5.0400 -3.2970 -0.4830 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 4 2 0 1 6 1 0 2 3 1 0 2 12 2 0 3 5 2 0 3 9 1 0 4 7 1 0 4 21 1 0 5 7 1 0 5 10 1 0 6 8 2 0 6 14 1 0 8 11 1 0 8 22 1 0 9 17 2 0 9 23 1 0 10 16 2 0 10 24 1 0 11 13 2 0 11 18 1 0 13 15 1 0 13 19 1 0 14 15 2 0 14 25 1 0 15 26 1 0 16 17 1 0 16 20 1 0 17 27 1 0 18 28 1 0 19 29 1 0 20 30 1 0 M END > (62) 298 > (62) 485-63-2 > (62) 2.0699999 > (62) -2.3499999 > (62) 3',4',7-Trihydroxyisoflavone > (62) O1C=C(C(=O)c2c1cc(O)cc2)c1cc(O)c(O)cc1 > (62) Phyto $$$$ 4-Hydroxychalcone RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -0.1020 1.4710 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 -0.0020 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 2.2350 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0450 -0.5620 0.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 -0.8030 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 3.6910 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 6.4650 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 4.2760 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 4.5250 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 5.9080 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 5.6590 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 7.8190 -0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 -2.1270 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 -0.2930 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6570 -1.0960 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -2.9250 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5300 -2.4080 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 1.8860 -0.3900 H 0 0 0 0 0 1 0 0 0 0 0 0 1.8780 1.7750 0.6770 H 0 0 0 0 0 1 0 0 0 0 0 0 3.1350 3.6550 -0.3740 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.0520 4.1150 0.5960 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.8410 6.5480 0.2830 H 0 0 0 0 0 1 0 0 0 0 0 0 3.3310 6.0820 -0.6660 H 0 0 0 0 0 1 0 0 0 0 0 0 2.2260 8.0610 -0.6020 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.1560 -2.5430 -0.5970 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.6540 0.7130 0.7730 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.6400 -0.7010 0.4750 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1700 -3.9500 -0.8700 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.4130 -3.0300 -0.3430 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 18 1 0 2 4 2 0 2 5 1 0 3 6 1 0 3 19 1 0 5 13 2 0 5 14 1 0 6 8 1 0 6 9 2 0 7 10 2 0 7 11 1 0 7 12 1 0 8 11 2 0 8 20 1 0 9 10 1 0 9 21 1 0 10 22 1 0 11 23 1 0 12 24 1 0 13 16 1 0 13 25 1 0 14 15 2 0 14 26 1 0 15 17 1 0 15 27 1 0 16 17 2 0 16 28 1 0 17 29 1 0 M END > (63) 300 > (63) 20426-12-4 > (63) 3.1800001 > (63) -2.55 > (63) 4-Hydroxychalcone > (63) Oc1ccc(cc1)C=CC(=O)c1ccccc1 > (63) Phyto $$$$ 4-Chloro-3-methylphenol RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.0450 1.3710 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -0.0320 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 2.0810 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -0.7000 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 1.4070 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 -1.0070 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 0.0190 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 2.1570 -0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 2.1680 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 3.1690 0.0080 H 0 0 0 0 0 1 0 0 0 0 0 0 1.2710 -1.7870 -0.0200 H 0 0 0 0 0 1 0 0 0 0 0 0 3.3760 -0.5170 -0.0280 H 0 0 0 0 0 1 0 0 0 0 0 0 4.2940 1.5610 -0.0230 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.2200 1.5490 0.0360 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3720 2.7990 -0.8740 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3480 2.8070 0.9080 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 9 1 0 2 4 1 0 2 6 1 0 3 5 2 0 3 10 1 0 4 7 2 0 4 11 1 0 5 7 1 0 5 8 1 0 7 12 1 0 8 13 1 0 9 14 1 0 9 15 1 0 9 16 1 0 M END > (64) 377 > (64) 59-50-7 > (64) 3.0999999 > (64) 2.7 > (64) -3.3800001 > (64) 4-Chloro-3-methylphenol > (64) Clc1ccc(O)cc1C > (64) Phenol $$$$ 4-Cresol RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.0260 1.3940 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 0.0200 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 0.0040 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 2.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 -0.6840 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 1.4220 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 2.0240 0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7180 -0.7060 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 -0.5430 0.0080 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1730 3.1970 0.0050 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1880 -1.7710 -0.0180 H 0 0 0 0 0 1 0 0 0 0 0 0 3.3130 1.9830 -0.0200 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.0860 2.9840 0.0260 H 0 0 0 0 0 1 0 0 0 0 0 0 3.5770 -1.7920 -0.0420 H 0 0 0 0 0 1 0 0 0 0 0 0 4.3030 -0.4470 0.8510 H 0 0 0 0 0 1 0 0 0 0 0 0 4.2860 -0.4380 -0.9340 H 0 0 0 0 0 1 0 0 0 0 0 0 1 3 2 0 1 4 1 0 1 7 1 0 2 5 2 0 2 6 1 0 2 8 1 0 3 5 1 0 3 9 1 0 4 6 2 0 4 10 1 0 5 11 1 0 6 12 1 0 7 13 1 0 8 14 1 0 8 15 1 0 8 16 1 0 M END > (65) 391 > (65) 106-44-5 > (65) 1.9400001 > (65) 2.0599999 > (65) -4.5 > (65) 4-Cresol > (65) Oc1ccc(cc1)C > (65) Phenol $$$$ 4'-Hydroxychalcone RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -0.0690 1.4910 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 0.0190 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 2.2350 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 -0.7480 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 -0.5680 0.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 -2.0800 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 -0.1980 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 3.6910 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 -2.2840 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 -2.8450 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6920 -0.9680 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7070 -3.0690 -0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3330 4.2580 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 4.5390 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1210 5.9210 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4650 5.6390 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 6.4700 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 1.9220 -0.4050 H 0 0 0 0 0 1 0 0 0 0 0 0 1.9100 1.7620 0.6960 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.2440 -2.5250 -0.5680 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.6220 0.8170 0.8110 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.3080 -3.8750 -0.7910 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.6500 -0.5280 0.5680 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.4910 -2.5560 -0.0160 H 0 0 0 0 0 1 0 0 0 0 0 0 3.2110 3.6290 -0.3360 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9840 4.1420 0.5680 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.7410 6.5690 0.2570 H 0 0 0 0 0 1 0 0 0 0 0 0 3.4320 6.0650 -0.6260 H 0 0 0 0 0 1 0 0 0 0 0 0 1.4600 7.5440 -0.3390 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 18 1 0 2 4 1 0 2 5 2 0 3 8 1 0 3 19 1 0 4 6 2 0 4 7 1 0 6 10 1 0 6 20 1 0 7 11 2 0 7 21 1 0 8 13 2 0 8 14 1 0 9 10 2 0 9 11 1 0 9 12 1 0 10 22 1 0 11 23 1 0 12 24 1 0 13 16 1 0 13 25 1 0 14 15 2 0 14 26 1 0 15 17 1 0 15 27 1 0 16 17 2 0 16 28 1 0 17 29 1 0 M END > (66) 466 > (66) 2657-25-2 > (66) 3.1800001 > (66) -2.4300001 > (66) 4'-Hydroxychalcone > (66) Oc1ccc(cc1)C(=O)C=Cc1ccccc1 > (66) Phyto $$$$ 4-Phenethylphenol RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -0.0480 1.4000 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 0.0340 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7030 -0.7030 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 -0.9700 1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 0.0100 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 2.1210 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 -0.6740 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 1.4370 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4960 -1.7070 1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 2.0280 -0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7060 -1.0000 1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5260 -3.1080 1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7440 -3.7890 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9230 -1.6830 1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9420 -3.0770 1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 -0.1210 -0.5880 H 0 0 0 0 0 1 0 0 0 0 0 0 3.5970 -1.6460 -0.5880 H 0 0 0 0 0 1 0 0 0 0 0 0 3.4320 -1.5520 1.9480 H 0 0 0 0 0 1 0 0 0 0 0 0 4.2870 -0.0270 1.9470 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9750 -0.5400 -0.0310 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1450 3.2070 -0.0370 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1760 -1.7610 -0.0370 H 0 0 0 0 0 1 0 0 0 0 0 0 3.2880 2.0030 -0.0440 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1120 2.9880 -0.0330 H 0 0 0 0 0 1 0 0 0 0 0 0 6.7070 0.0870 1.3920 H 0 0 0 0 0 1 0 0 0 0 0 0 4.6000 -3.6790 1.4060 H 0 0 0 0 0 1 0 0 0 0 0 0 6.7590 -4.8760 1.3930 H 0 0 0 0 0 1 0 0 0 0 0 0 8.8570 -1.1280 1.3800 H 0 0 0 0 0 1 0 0 0 0 0 0 8.8900 -3.6080 1.3800 H 0 0 0 0 0 1 0 0 0 0 0 0 1 5 2 0 1 6 1 0 1 10 1 0 2 3 1 0 2 7 2 0 2 8 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 9 1 0 4 18 1 0 4 19 1 0 5 7 1 0 5 20 1 0 6 8 2 0 6 21 1 0 7 22 1 0 8 23 1 0 9 11 2 0 9 12 1 0 10 24 1 0 11 14 1 0 11 25 1 0 12 13 2 0 12 26 1 0 13 15 1 0 13 27 1 0 14 15 2 0 14 28 1 0 15 29 1 0 M END > (67) 475 > (67) 6335-83-7 > (67) 4.2600002 > (67) -2.6900001 > (67) 4-Phenethylphenol > (67) Oc1ccc(cc1)CCc1ccccc1 > (67) Phenol $$$$ 4,4'-(1,2-Ethanediyl)bisphenol RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 -0.0530 1.4020 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9340 -3.0730 1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4970 -1.7090 1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 0.0370 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 -0.9710 1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -0.7000 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 0.0120 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9240 -1.6830 1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 2.1230 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7450 -3.7940 1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 1.4390 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 -0.6710 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7070 -1.0000 1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5270 -3.1110 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2650 2.0290 -0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1470 -3.7000 1.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2880 -0.0300 1.9510 H 0 0 0 0 0 1 0 0 0 0 0 0 3.4340 -1.5540 1.9510 H 0 0 0 0 0 1 0 0 0 0 0 0 4.4480 -0.1180 -0.5850 H 0 0 0 0 0 1 0 0 0 0 0 0 3.5920 -1.6420 -0.5850 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9790 -0.5390 -0.0180 H 0 0 0 0 0 1 0 0 0 0 0 0 8.8600 -1.1320 1.3800 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1390 3.2090 -0.0200 H 0 0 0 0 0 1 0 0 0 0 0 0 6.7430 -4.8800 1.3850 H 0 0 0 0 0 1 0 0 0 0 0 0 3.2830 2.0070 -0.0330 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1730 -1.7590 -0.0310 H 0 0 0 0 0 1 0 0 0 0 0 0 6.7080 0.0870 1.3950 H 0 0 0 0 0 1 0 0 0 0 0 0 4.5990 -3.6790 1.4010 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1170 2.9890 -0.0110 H 0 0 0 0 0 1 0 0 0 0 0 0 8.9990 -4.6590 1.3730 H 0 0 0 0 0 1 0 0 0 0 0 0 1 7 2 0 1 9 1 0 1 15 1 0 2 8 2 0 2 10 1 0 2 16 1 0 3 5 1 0 3 13 2 0 3 14 1 0 4 6 1 0 4 11 1 0 4 12 2 0 5 6 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 12 1 0 7 21 1 0 8 13 1 0 8 22 1 0 9 11 2 0 9 23 1 0 10 14 2 0 10 24 1 0 11 25 1 0 12 26 1 0 13 27 1 0 14 28 1 0 15 29 1 0 16 30 1 0 M END > (68) 476 > (68) 6052-84-2 > (68) 3.78 > (68) -1.4400001 > (68) 4,4'-(1,2-Ethanediyl)bisphenol > (68) Oc1ccc(cc1)CCc1ccc(O)cc1 > (68) DES $$$$ 3-Phenylphenol RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.0060 1.3890 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0620 0.0650 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 2.1590 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 -0.6570 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 -1.9390 -0.8790 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 1.9550 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3780 1.2250 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 3.4440 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 1.6290 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 -0.0870 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6370 2.3560 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4880 4.1720 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6580 3.6270 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 -0.4120 -0.8770 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1270 -2.3190 -0.7820 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1820 2.9740 0.9020 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.2770 1.6830 0.9720 H 0 0 0 0 0 1 0 0 0 0 0 0 0.3970 3.8860 -1.0360 H 0 0 0 0 0 1 0 0 0 0 0 0 2.4510 0.6420 0.9380 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.3460 -0.6420 0.1440 H 0 0 0 0 0 1 0 0 0 0 0 0 4.5480 1.9290 0.8440 H 0 0 0 0 0 1 0 0 0 0 0 0 2.5030 5.1630 -1.1020 H 0 0 0 0 0 1 0 0 0 0 0 0 4.5860 4.1910 -0.1710 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 6 1 0 2 4 1 0 2 14 1 0 3 8 2 0 3 9 1 0 4 5 1 0 4 10 2 0 5 15 1 0 6 7 2 0 6 16 1 0 7 10 1 0 7 17 1 0 8 12 1 0 8 18 1 0 9 11 2 0 9 19 1 0 10 20 1 0 11 13 1 0 11 21 1 0 12 13 2 0 12 22 1 0 13 23 1 0 M END > (69) 499 > (69) 580-51-8 > (69) 3.23 > (69) 3.28 > (69) -3.4400001 > (69) 3-Phenylphenol > (69) Oc1cc(ccc1)-c1ccccc1 > (69) PCB $$$$ 4,4'-Dihydroxystilbene RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 0.0940 1.2790 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 0.0610 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 -0.6940 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 2.0330 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7020 -2.2150 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 3.5480 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 -2.0870 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 3.4290 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 -0.0780 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 1.4120 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 4.1850 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7850 -0.8370 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 2.1670 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 -2.8490 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8680 -2.9170 -0.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8180 4.3240 0.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 1.7780 -0.7970 H 0 0 0 0 0 1 0 0 0 0 0 0 0.6860 -0.4400 0.8420 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.3350 -2.5920 -0.0450 H 0 0 0 0 0 1 0 0 0 0 0 0 0.3330 3.9410 0.0310 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.7020 0.9950 0.3990 H 0 0 0 0 0 1 0 0 0 0 0 0 2.6890 0.3360 -0.3080 H 0 0 0 0 0 1 0 0 0 0 0 0 2.4120 5.2650 0.1850 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.7560 -0.3550 0.2160 H 0 0 0 0 0 1 0 0 0 0 0 0 4.7410 1.6600 -0.1390 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.3890 -3.9240 -0.2110 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.6580 -3.8580 -0.2180 H 0 0 0 0 0 1 0 0 0 0 0 0 5.6000 3.7490 0.0870 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 4 1 0 1 17 1 0 2 3 1 0 2 18 1 0 3 7 1 0 3 9 2 0 4 8 2 0 4 10 1 0 5 12 2 0 5 14 1 0 5 15 1 0 6 11 2 0 6 13 1 0 6 16 1 0 7 14 2 0 7 19 1 0 8 11 1 0 8 20 1 0 9 12 1 0 9 21 1 0 10 13 2 0 10 22 1 0 11 23 1 0 12 24 1 0 13 25 1 0 14 26 1 0 15 27 1 0 16 28 1 0 M END > (70) 539 > (70) 659-22-3 > (70) 3.5599999 > (70) -0.55000001 > (70) 4,4'-Dihydroxystilbene > (70) Oc1ccc(cc1)C=Cc1ccc(O)cc1 > (70) DES $$$$ 2',4,4'-Trihydroxychalcone RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 -0.1640 1.3800 0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 -0.3370 4.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 -0.9040 3.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 -0.1430 2.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 0.0150 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1380 -0.5250 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 -1.9020 -1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 -2.7330 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 -2.1880 0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 -0.8020 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 -0.9560 6.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1860 -2.3370 6.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 -2.8710 7.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2810 -2.0280 8.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 -0.6540 8.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 -0.1220 7.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 -2.4860 -2.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 -2.5910 9.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 1.0510 2.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 1.6010 0.9930 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.7220 0.6620 4.9020 H 0 0 0 0 0 1 0 0 0 0 0 0 0.4970 -1.8780 3.6570 H 0 0 0 0 0 1 0 0 0 0 0 0 0.1550 0.1360 -2.1590 H 0 0 0 0 0 1 0 0 0 0 0 0 0.3170 -3.8090 -0.4450 H 0 0 0 0 0 1 0 0 0 0 0 0 0.0240 -2.8760 1.7980 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.4310 -3.0140 5.6040 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.0920 -3.9420 7.8600 H 0 0 0 0 0 1 0 0 0 0 0 0 0.5990 0.0160 9.4020 H 0 0 0 0 0 1 0 0 0 0 0 0 0.2800 0.9550 7.1600 H 0 0 0 0 0 1 0 0 0 0 0 0 0.4280 -1.7940 -3.3380 H 0 0 0 0 0 1 0 0 0 0 0 0 0.6350 -1.8850 10.6370 H 0 0 0 0 0 1 0 0 0 0 0 0 1 5 1 0 1 20 1 0 2 3 2 0 2 11 1 0 2 21 1 0 3 4 1 0 3 22 1 0 4 10 1 0 4 19 2 0 5 6 2 0 5 10 1 0 6 7 1 0 6 23 1 0 7 8 2 0 7 17 1 0 8 9 1 0 8 24 1 0 9 10 2 0 9 25 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 26 1 0 13 14 2 0 13 27 1 0 14 15 1 0 14 18 1 0 15 16 2 0 15 28 1 0 16 29 1 0 17 30 1 0 18 31 1 0 M END > (71) 556 > (71) 961-29-5 > (71) 2.99 > (71) -1.26 > (71) 2',4,4'-Trihydroxychalcone > (71) Oc1cc(O)ccc1C(=O)C=Cc1ccc(O)cc1 > (71) Phyto $$$$ 4',6-Dihydroxyflavone RDKit 3D 29 31 0 0 0 0 0 0 0 0999 V2000 -0.0490 1.2940 0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -0.0560 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 -0.6920 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 0.0580 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 2.2830 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 3.6310 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 4.1900 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0100 3.3850 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 2.0320 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 1.4860 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 -0.7560 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 -0.1370 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6760 -0.7810 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7660 -2.0450 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6350 -2.6760 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 -2.0300 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9940 -2.6380 0.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 -0.4910 -0.8450 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5180 4.3840 0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 -1.7410 -0.7370 H 0 0 0 0 0 1 0 0 0 0 0 0 4.4540 1.8640 -0.4840 H 0 0 0 0 0 1 0 0 0 0 0 0 2.0640 5.2420 0.7150 H 0 0 0 0 0 1 0 0 0 0 0 0 0.0490 3.8150 0.7500 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.3850 0.8510 -0.9980 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.5670 -0.2970 -0.8690 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.6950 -3.6600 1.0560 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.5260 -2.5310 0.9500 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.8990 -3.5110 0.5540 H 0 0 0 0 0 1 0 0 0 0 0 0 4.2980 5.2990 0.3200 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 2 0 2 11 1 0 3 4 1 0 3 20 1 0 4 10 1 0 4 18 2 0 5 6 1 0 5 10 2 0 5 21 1 0 6 7 2 0 6 19 1 0 7 8 1 0 7 22 1 0 8 9 2 0 8 23 1 0 9 10 1 0 11 12 2 0 11 16 1 0 12 13 1 0 12 24 1 0 13 14 2 0 13 25 1 0 14 15 1 0 14 17 1 0 15 16 2 0 15 26 1 0 16 27 1 0 17 28 1 0 19 29 1 0 M END > (72) 561 > (72) 63046-09-3 > (72) 2.55 > (72) -0.81999999 > (72) 4',6-Dihydroxyflavone > (72) O1c2c(cc(O)cc2)C(=O)C=C1c1ccc(O)cc1 > (72) Phyto $$$$ Dimethylstilbestrol RDKit 3D 34 35 0 0 0 0 0 0 0 0999 V2000 -0.0260 1.3610 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 0.0070 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 2.1420 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 -0.7750 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 -1.1440 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 -1.1520 1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 2.5220 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 2.5040 1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -2.2550 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5960 3.6110 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0320 -1.8930 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 3.2390 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 -1.8860 -1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0160 3.2580 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 2.2270 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 -0.8590 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7710 -2.9820 0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7550 4.3300 0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 -0.8550 -2.1450 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3970 -0.8710 2.1700 H 0 0 0 0 0 1 0 0 0 0 0 0 1.3760 2.2430 -2.1460 H 0 0 0 0 0 1 0 0 0 0 0 0 1.3710 2.2130 2.1690 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.4950 -2.1870 2.1570 H 0 0 0 0 0 1 0 0 0 0 0 0 3.4750 3.5200 2.1700 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.4900 -2.1620 -2.1490 H 0 0 0 0 0 1 0 0 0 0 0 0 3.4670 3.5420 -2.1370 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.2900 2.8450 -0.9070 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.2690 2.8920 0.8680 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1940 1.6570 0.0250 H 0 0 0 0 0 1 0 0 0 0 0 0 1.2420 -1.5200 -0.8560 H 0 0 0 0 0 1 0 0 0 0 0 0 1.2570 -1.4820 0.9200 H 0 0 0 0 0 1 0 0 0 0 0 0 2.1650 -0.2890 -0.0040 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.0590 -3.1660 -0.8540 H 0 0 0 0 0 1 0 0 0 0 0 0 5.0460 4.5190 -0.8300 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 15 1 0 2 4 1 0 2 16 1 0 3 7 2 0 3 8 1 0 4 5 2 0 4 6 1 0 5 13 1 0 5 19 1 0 6 11 2 0 6 20 1 0 7 14 1 0 7 21 1 0 8 12 2 0 8 22 1 0 9 11 1 0 9 13 2 0 9 17 1 0 10 12 1 0 10 14 2 0 10 18 1 0 11 23 1 0 12 24 1 0 13 25 1 0 14 26 1 0 15 27 1 0 15 28 1 0 15 29 1 0 16 30 1 0 16 31 1 0 16 32 1 0 17 33 1 0 18 34 1 0 M END > (73) 576 > (73) 552-80-7 > (73) 4.6599998 > (73) 1.16 > (73) Dimethylstilbestrol > (73) Oc1ccc(cc1)C(=C(C)c1ccc(O)cc1)C > (73) DES $$$$ Monomethyletherdiethylstilbestrol RDKit 3D 43 44 0 0 0 0 0 0 0 0999 V2000 0.0440 1.2680 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 -0.0170 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2680 2.0610 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 -0.8060 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 2.0000 -1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 2.8810 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 -1.6170 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 -0.7450 1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 3.5620 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -2.3040 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 2.7510 -1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9410 3.6340 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 -1.4910 2.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 -2.3630 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -0.7990 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 2.0500 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7060 4.2810 -0.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 -2.9800 1.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1260 -3.8570 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 2.0960 -1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 -0.8400 2.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 1.3660 -2.3190 H 0 0 0 0 0 1 0 0 0 0 0 0 1.2900 2.9350 1.6930 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1510 -1.6720 -1.3480 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3480 -0.1180 2.6680 H 0 0 0 0 0 1 0 0 0 0 0 0 3.5830 2.7040 -2.7060 H 0 0 0 0 0 1 0 0 0 0 0 0 3.3250 4.2630 1.3000 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.3950 -1.4380 3.0670 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.1750 -2.9770 -0.9560 H 0 0 0 0 0 1 0 0 0 0 0 0 1.2900 -1.8260 0.2250 H 0 0 0 0 0 1 0 0 0 0 0 0 2.2310 -0.3830 0.0020 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0650 1.6300 0.3330 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1250 3.0750 0.1180 H 0 0 0 0 0 1 0 0 0 0 0 0 4.9350 4.8010 -0.2060 H 0 0 0 0 0 1 0 0 0 0 0 0 -6.0060 -4.3320 0.9200 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.4190 -4.6500 0.2090 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.4560 -3.3050 -0.4100 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.7980 1.0900 -2.1280 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9330 2.6250 -2.3330 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.6220 2.6250 -1.8130 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1080 -1.3680 2.6750 H 0 0 0 0 0 1 0 0 0 0 0 0 1.9680 0.1680 2.4620 H 0 0 0 0 0 1 0 0 0 0 0 0 2.7950 -1.3660 2.1500 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 16 1 0 2 4 1 0 2 15 1 0 3 5 2 0 3 6 1 0 4 7 2 0 4 8 1 0 5 11 1 0 5 22 1 0 6 12 2 0 6 23 1 0 7 14 1 0 7 24 1 0 8 13 2 0 8 25 1 0 9 11 2 0 9 12 1 0 9 17 1 0 10 13 1 0 10 14 2 0 10 18 1 0 11 26 1 0 12 27 1 0 13 28 1 0 14 29 1 0 15 21 1 0 15 30 1 0 15 31 1 0 16 20 1 0 16 32 1 0 16 33 1 0 17 34 1 0 18 19 1 0 19 35 1 0 19 36 1 0 19 37 1 0 20 38 1 0 20 39 1 0 20 40 1 0 21 41 1 0 21 42 1 0 21 43 1 0 M END > (74) 599 > (74) 6.1999998 > (74) 1.3099999 > (74) Monomethyletherdiethylstilbestrol > (74) O(C)c1ccc(cc1)C(=C(CC)c1ccc(O)cc1)CC > (74) DES $$$$ 3-Deoxyestradiol RDKit 3D 43 46 0 0 1 0 0 0 0 0999 V2000 -0.1170 1.6200 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 0.0830 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 -0.3850 -1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 0.1300 -1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -0.3780 -2.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 2.1430 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 1.6650 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 -0.3420 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 -1.9080 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 1.7510 1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 -1.5490 -3.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 -2.2990 -2.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8810 0.6790 1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 2.3260 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 3.0330 1.6690 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 0.2500 -3.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7650 -2.0240 -4.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3720 -0.2380 -4.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8780 -1.3720 -5.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 -0.3070 0.6910 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.1200 0.0250 -2.2500 H 0 0 0 0 0 1 0 0 0 0 0 0 2.5410 -0.3260 -0.7520 H 0 0 0 0 0 1 0 0 0 0 0 0 1.9000 1.7910 0.7990 H 0 0 0 0 0 1 0 0 0 0 0 0 1.3410 3.2390 -0.0230 H 0 0 0 0 0 1 0 0 0 0 0 0 1.6160 2.1830 -2.2210 H 0 0 0 0 0 1 0 0 0 0 0 0 3.0770 1.9850 -1.2740 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.5040 -1.3640 0.7090 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1780 -0.2950 -0.5280 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.5160 -2.3200 -1.3890 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1560 -2.3580 -0.8350 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.0560 1.5190 2.2060 H 0 0 0 0 0 1 0 0 0 0 0 0 0.0960 -2.1060 -3.6810 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1190 -3.3780 -3.0000 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9480 0.1990 2.3820 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.8670 1.1060 1.1860 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.6310 2.1400 -2.0720 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9670 3.4130 -0.9090 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0310 2.0130 -1.0180 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.5890 3.6750 1.5900 H 0 0 0 0 0 1 0 0 0 0 0 0 4.1770 1.1290 -2.9130 H 0 0 0 0 0 1 0 0 0 0 0 0 2.3890 -2.9130 -5.1440 H 0 0 0 0 0 1 0 0 0 0 0 0 5.2480 0.2670 -4.9330 H 0 0 0 0 0 1 0 0 0 0 0 0 4.3600 -1.7520 -6.0630 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 1 14 1 0 2 3 1 0 2 8 1 0 2 20 1 0 3 4 1 0 3 9 1 0 3 21 1 0 4 5 1 0 4 7 1 0 4 22 1 0 5 11 2 0 5 16 1 0 6 7 1 0 6 23 1 0 6 24 1 0 7 25 1 0 7 26 1 0 8 13 1 0 8 27 1 0 8 28 1 0 9 12 1 0 9 29 1 0 9 30 1 0 10 13 1 0 10 15 1 0 10 31 1 0 11 12 1 0 11 17 1 0 12 32 1 0 12 33 1 0 13 34 1 0 13 35 1 0 14 36 1 0 14 37 1 0 14 38 1 0 15 39 1 0 16 18 2 0 16 40 1 0 17 19 2 0 17 41 1 0 18 19 1 0 18 42 1 0 19 43 1 0 M END > (75) 603 > (75) 2529-64-8 > (75) 4.4200001 > (75) -0.30000001 > (75) 3-Deoxyestradiol > (75) OC1CCC2C3C(CCC12C)c1c(CC3)cccc1 > (75) Steroid $$$$ 17-Deoxyestradiol RDKit 3D 43 46 0 0 1 0 0 0 0 0999 V2000 0.0660 1.4560 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.0940 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 1.8840 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 -0.6310 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.1610 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 0.3420 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 1.9690 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 -0.5040 -1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 3.0200 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3740 1.6030 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 -0.0990 -1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 1.5820 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2060 2.7050 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 3.4270 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -0.5430 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8730 -1.9510 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5200 3.0690 -0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7640 0.7310 -1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3860 -1.9560 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 1.9010 -0.9220 H 0 0 0 0 0 1 0 0 0 0 0 0 0.6440 -0.5190 0.7080 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3890 -0.8030 1.3210 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.8410 3.0590 1.2040 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.5930 1.5580 2.0780 H 0 0 0 0 0 1 0 0 0 0 0 0 0.1060 -0.0270 -2.2440 H 0 0 0 0 0 1 0 0 0 0 0 0 0.5700 -1.5850 -1.5730 H 0 0 0 0 0 1 0 0 0 0 0 0 1.2440 3.6140 1.3670 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.8700 1.4830 1.8060 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.8720 2.4580 0.3590 H 0 0 0 0 0 1 0 0 0 0 0 0 2.6980 -0.9190 -1.0020 H 0 0 0 0 0 1 0 0 0 0 0 0 2.4350 0.0010 -2.4860 H 0 0 0 0 0 1 0 0 0 0 0 0 4.5580 1.0290 -1.2640 H 0 0 0 0 0 1 0 0 0 0 0 0 3.5750 4.3090 1.3290 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.7090 -0.2050 -0.0150 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.8500 -0.5650 1.4840 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3790 -2.8110 0.0950 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.6920 -2.0060 -1.4480 H 0 0 0 0 0 1 0 0 0 0 0 0 5.6430 3.8640 0.5170 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9480 1.3290 -1.9220 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.6780 1.3280 -1.6280 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.8750 -0.1420 -2.1680 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.9320 -2.2030 -1.0180 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.6550 -2.7040 0.6520 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 7 1 0 1 20 1 0 2 4 1 0 2 8 1 0 2 21 1 0 3 5 2 0 3 9 1 0 4 6 1 0 4 16 1 0 4 22 1 0 5 11 1 0 5 12 1 0 6 10 1 0 6 15 1 0 6 18 1 0 7 10 1 0 7 23 1 0 7 24 1 0 8 11 1 0 8 25 1 0 8 26 1 0 9 14 2 0 9 27 1 0 10 28 1 0 10 29 1 0 11 30 1 0 11 31 1 0 12 13 2 0 12 32 1 0 13 14 1 0 13 17 1 0 14 33 1 0 15 19 1 0 15 34 1 0 15 35 1 0 16 19 1 0 16 36 1 0 16 37 1 0 17 38 1 0 18 39 1 0 18 40 1 0 18 41 1 0 19 42 1 0 19 43 1 0 M END > (76) 604 > (76) 53-63-4 > (76) 5.48 > (76) 1.14 > (76) 17-Deoxyestradiol > (76) Oc1cc2CCC3C4CCCC4(CCC3c2cc1)C > (76) Steroid $$$$ 3-Ethylphenol RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.0300 1.3700 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -0.0220 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 2.0960 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 -0.6800 -0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 0.0020 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -0.7140 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 1.3990 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 3.6020 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 4.1330 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 1.8830 0.0110 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.0270 -1.6360 -0.0350 H 0 0 0 0 0 1 0 0 0 0 0 0 3.3510 -0.5270 -0.0550 H 0 0 0 0 0 1 0 0 0 0 0 0 1.2350 -1.7980 -0.0570 H 0 0 0 0 0 1 0 0 0 0 0 0 3.3270 1.9430 -0.0220 H 0 0 0 0 0 1 0 0 0 0 0 0 0.2610 3.9720 -0.5070 H 0 0 0 0 0 1 0 0 0 0 0 0 2.0130 3.9960 -0.5240 H 0 0 0 0 0 1 0 0 0 0 0 0 0.2820 3.7790 2.0080 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1340 5.2270 1.4440 H 0 0 0 0 0 1 0 0 0 0 0 0 2.0520 3.8120 1.9870 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 10 1 0 2 4 1 0 2 6 1 0 3 7 2 0 3 8 1 0 4 11 1 0 5 6 2 0 5 7 1 0 5 12 1 0 6 13 1 0 7 14 1 0 8 9 1 0 8 15 1 0 8 16 1 0 9 17 1 0 9 18 1 0 9 19 1 0 M END > (77) 679 > (77) 620-17-7 > (77) 2.4000001 > (77) 2.55 > (77) -3.8699999 > (77) 3-Ethylphenol > (77) Oc1cc(ccc1)CC > (77) Phenol $$$$ Monohydroxymethoxychlor RDKit 3D 33 34 0 0 1 0 0 0 0 0999 V2000 0.5590 1.5990 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 0.1080 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 -0.0650 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7490 -0.7890 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 1.7050 0.0290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 2.6960 -1.2820 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 2.3060 1.5850 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 -0.3490 -2.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 -2.1410 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 -0.4060 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2080 0.1030 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 -2.5430 -3.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2520 -0.3810 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 -3.0110 -1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -1.2200 -3.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5970 -0.0520 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -0.5620 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 -3.4200 -3.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6110 -0.4990 -0.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3230 -0.8030 1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 -0.3440 0.8280 H 0 0 0 0 0 1 0 0 0 0 0 0 0.9390 0.6710 -2.7840 H 0 0 0 0 0 1 0 0 0 0 0 0 0.7000 -2.5320 0.1240 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.5540 -0.5520 1.9890 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.7430 0.3550 -2.2360 H 0 0 0 0 0 1 0 0 0 0 0 0 1.7590 -4.0490 -1.5000 H 0 0 0 0 0 1 0 0 0 0 0 0 1.9770 -0.8460 -4.3600 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.1740 0.0850 -2.1650 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.9620 -0.8240 2.0410 H 0 0 0 0 0 1 0 0 0 0 0 0 2.7320 -2.9510 -4.7120 H 0 0 0 0 0 1 0 0 0 0 0 0 -7.3870 -0.8500 0.7720 H 0 0 0 0 0 1 0 0 0 0 0 0 -6.1910 -0.0170 1.7720 H 0 0 0 0 0 1 0 0 0 0 0 0 -6.0300 -1.7810 1.4170 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 6 1 0 1 7 1 0 2 3 1 0 2 4 1 0 2 21 1 0 3 10 2 0 3 11 1 0 4 8 2 0 4 9 1 0 8 15 1 0 8 22 1 0 9 14 2 0 9 23 1 0 10 17 1 0 10 24 1 0 11 16 2 0 11 25 1 0 12 14 1 0 12 15 2 0 12 18 1 0 13 16 1 0 13 17 2 0 13 19 1 0 14 26 1 0 15 27 1 0 16 28 1 0 17 29 1 0 18 30 1 0 19 20 1 0 20 31 1 0 20 32 1 0 20 33 1 0 M END > (78) 690 > (78) 28463-03-8 > (78) 5.1100001 > (78) -0.88999999 > (78) Monohydroxymethoxychlor > (78) ClC(Cl)(Cl)C(c1ccc(OC)cc1)c1ccc(O)cc1 > (78) DDT $$$$ 4-Heptyloxyphenol RDKit 3D 35 35 0 0 0 0 0 0 0 0999 V2000 0.0270 1.5220 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 -0.3190 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 0.1580 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 1.9820 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 -0.7650 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 1.0570 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 2.3820 0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 -1.1100 -0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 -2.5230 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4090 -3.1950 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9290 -7.5710 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5520 -6.9080 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 -5.3820 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 -4.7180 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8180 -9.0870 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 -0.1880 0.0290 H 0 0 0 0 0 1 0 0 0 0 0 0 1.5680 3.0430 0.0260 H 0 0 0 0 0 1 0 0 0 0 0 0 0.5530 -1.8200 -0.0030 H 0 0 0 0 0 1 0 0 0 0 0 0 3.4150 1.4090 -0.0060 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.6930 3.2920 0.0510 H 0 0 0 0 0 1 0 0 0 0 0 0 2.4750 -2.8200 -0.9190 H 0 0 0 0 0 1 0 0 0 0 0 0 2.4950 -2.8260 0.8790 H 0 0 0 0 0 1 0 0 0 0 0 0 4.9900 -2.8570 0.8240 H 0 0 0 0 0 1 0 0 0 0 0 0 4.9650 -2.8590 -0.9270 H 0 0 0 0 0 1 0 0 0 0 0 0 7.5130 -7.2580 0.7650 H 0 0 0 0 0 1 0 0 0 0 0 0 7.4780 -7.2450 -0.9990 H 0 0 0 0 0 1 0 0 0 0 0 0 5.0070 -7.2360 0.8180 H 0 0 0 0 0 1 0 0 0 0 0 0 4.9680 -7.2290 -0.9460 H 0 0 0 0 0 1 0 0 0 0 0 0 6.2140 -5.0550 -0.9660 H 0 0 0 0 0 1 0 0 0 0 0 0 6.2540 -5.0600 0.7980 H 0 0 0 0 0 1 0 0 0 0 0 0 3.7070 -5.0430 -0.9080 H 0 0 0 0 0 1 0 0 0 0 0 0 3.7490 -5.0420 0.8570 H 0 0 0 0 0 1 0 0 0 0 0 0 6.3010 -9.4490 0.7760 H 0 0 0 0 0 1 0 0 0 0 0 0 7.8150 -9.5390 -0.1400 H 0 0 0 0 0 1 0 0 0 0 0 0 6.2680 -9.4350 -0.9980 H 0 0 0 0 0 1 0 0 0 0 0 0 1 3 2 0 1 4 1 0 1 7 1 0 2 5 2 0 2 6 1 0 2 8 1 0 3 5 1 0 3 16 1 0 4 6 2 0 4 17 1 0 5 18 1 0 6 19 1 0 7 20 1 0 8 9 1 0 9 10 1 0 9 21 1 0 9 22 1 0 10 14 1 0 10 23 1 0 10 24 1 0 11 12 1 0 11 15 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 31 1 0 14 32 1 0 15 33 1 0 15 34 1 0 15 35 1 0 M END > (79) 691 > (79) 13037-86-0 > (79) 4.54 > (79) -2.8800001 > (79) 4-Heptyloxyphenol > (79) O(CCCCCCC)c1ccc(O)cc1 > (79) Phenol $$$$ Monohydroxymethoxychlorolefin RDKit 3D 31 32 0 0 0 0 0 0 0 0999 V2000 -0.1310 1.3180 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 -0.0300 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 2.0060 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 2.1100 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 2.5850 1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 2.2370 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 2.4440 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9480 2.4010 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6880 -0.9110 0.2820 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 -1.0290 0.3350 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7170 3.6220 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 3.3350 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1170 3.1590 -1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1680 3.3420 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 2.8980 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 3.1040 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8580 4.3600 -0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 3.9930 0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5470 4.2360 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 2.3690 2.1740 H 0 0 0 0 0 1 0 0 0 0 0 0 1.3610 1.9050 -2.0810 H 0 0 0 0 0 1 0 0 0 0 0 0 1.3140 2.2790 2.2190 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.4860 2.0440 -2.1340 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.5580 3.3870 -2.2620 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.6290 3.7030 2.0330 H 0 0 0 0 0 1 0 0 0 0 0 0 3.5060 3.0560 -2.1680 H 0 0 0 0 0 1 0 0 0 0 0 0 3.4860 3.4420 2.1270 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.1760 4.5980 0.6320 H 0 0 0 0 0 1 0 0 0 0 0 0 6.4770 4.7580 -0.8950 H 0 0 0 0 0 1 0 0 0 0 0 0 4.9670 4.8850 -1.8040 H 0 0 0 0 0 1 0 0 0 0 0 0 5.8140 3.2970 -1.6370 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 3 1 3 1 0 1 4 1 0 2 9 1 0 2 10 1 0 3 6 2 0 3 7 1 0 4 5 2 0 4 8 1 0 5 14 1 0 5 20 1 0 6 15 1 0 6 21 1 0 7 16 2 0 7 22 1 0 8 13 2 0 8 23 1 0 11 13 1 0 11 14 2 0 11 17 1 0 12 15 2 0 12 16 1 0 12 18 1 0 13 24 1 0 14 25 1 0 15 26 1 0 16 27 1 0 17 28 1 0 18 19 1 0 19 29 1 0 19 30 1 0 19 31 1 0 M END > (80) 692 > (80) 75938-34-0 > (80) 4.3099999 > (80) -0.63 > (80) Monohydroxymethoxychlorolefin > (80) ClC(Cl)=C(c1ccc(OC)cc1)c1ccc(O)cc1 > (80) DDT $$$$ 4'-hydroxyflavanone RDKit 3D 30 32 0 0 1 0 0 0 0 0999 V2000 0.0650 1.3300 0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 -0.0290 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 -0.7620 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 -0.0360 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 1.8980 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 1.4720 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 3.4080 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 -0.6260 -1.9160 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 4.1500 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2450 4.0930 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 6.1980 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 5.5410 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 5.4850 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0190 7.5590 0.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9760 -2.1570 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.7040 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 -2.8230 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 -2.0980 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 1.5510 0.8870 H 0 0 0 0 0 1 0 0 0 0 0 0 1.4130 1.7790 -2.1480 H 0 0 0 0 0 1 0 0 0 0 0 0 3.0180 1.8940 -1.3780 H 0 0 0 0 0 1 0 0 0 0 0 0 2.9850 3.6510 1.4030 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.4830 3.5410 -1.1710 H 0 0 0 0 0 1 0 0 0 0 0 0 2.8070 6.1110 1.5110 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.6450 5.9870 -1.0570 H 0 0 0 0 0 1 0 0 0 0 0 0 0.2700 7.8710 -0.2010 H 0 0 0 0 0 1 0 0 0 0 0 0 1.7340 -2.7250 -1.1870 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.7700 -0.1430 1.2180 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.1330 -3.9080 -0.0640 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.8890 -2.6200 1.1250 H 0 0 0 0 0 1 0 0 0 0 0 0 1 4 1 0 1 5 1 0 2 3 1 0 2 6 1 0 2 8 2 0 3 4 2 0 3 15 1 0 4 16 1 0 5 6 1 0 5 7 1 0 5 19 1 0 6 20 1 0 6 21 1 0 7 9 2 0 7 10 1 0 9 12 1 0 9 22 1 0 10 13 2 0 10 23 1 0 11 12 2 0 11 13 1 0 11 14 1 0 12 24 1 0 13 25 1 0 14 26 1 0 15 17 2 0 15 27 1 0 16 18 2 0 16 28 1 0 17 18 1 0 17 29 1 0 18 30 1 0 M END > (81) 695 > (81) 6515-37-3 > (81) 2.8 > (81) -2.6500001 > (81) 4'-hydroxyflavanone > (81) O1c2c(cccc2)C(=O)CC1c1ccc(O)cc1 > (81) Phyto $$$$ Diethylstilbestroldimethylether RDKit 3D 46 47 0 0 0 0 0 0 0 0999 V2000 0.0190 1.2130 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -0.0630 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 1.9800 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 -0.8300 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 1.8890 -1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 2.8010 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -1.6490 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 -0.7460 1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5280 -2.2930 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6280 3.4310 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 -2.3770 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 2.6110 -1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 -1.4740 2.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 3.5190 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3410 -0.8590 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 2.0090 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6770 -2.9500 1.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7660 4.1860 -0.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2530 -3.8040 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4740 4.1430 -2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 -0.8500 2.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 2.0210 -1.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5370 1.2520 -2.2660 H 0 0 0 0 0 1 0 0 0 0 0 0 1.2840 2.8830 1.7150 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.2020 -1.7230 -1.2770 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.4340 -0.1130 2.7140 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.2490 -2.9980 -0.8970 H 0 0 0 0 0 1 0 0 0 0 0 0 3.5910 2.5080 -2.6650 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.5030 -1.4020 3.1020 H 0 0 0 0 0 1 0 0 0 0 0 0 3.3610 4.1540 1.3140 H 0 0 0 0 0 1 0 0 0 0 0 0 1.2070 -1.8970 0.3700 H 0 0 0 0 0 1 0 0 0 0 0 0 2.1740 -0.4800 0.0970 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0860 1.6200 0.3320 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1200 3.0430 0.0880 H 0 0 0 0 0 1 0 0 0 0 0 0 -6.1520 -4.2520 0.9420 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.5700 -4.6180 0.2430 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.5570 -3.2370 -0.3780 H 0 0 0 0 0 1 0 0 0 0 0 0 6.3430 4.8010 -1.9260 H 0 0 0 0 0 1 0 0 0 0 0 0 4.8570 4.5180 -2.8410 H 0 0 0 0 0 1 0 0 0 0 0 0 5.8420 3.1330 -2.2260 H 0 0 0 0 0 1 0 0 0 0 0 0 1.0110 -1.3340 2.7990 H 0 0 0 0 0 1 0 0 0 0 0 0 1.9110 0.1700 2.5310 H 0 0 0 0 0 1 0 0 0 0 0 0 2.7010 -1.3950 2.2880 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.8010 1.0060 -2.1090 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9070 2.5190 -2.3480 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.6010 2.5640 -1.8480 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 16 1 0 2 4 1 0 2 15 1 0 3 5 2 0 3 6 1 0 4 7 2 0 4 8 1 0 5 12 1 0 5 23 1 0 6 14 2 0 6 24 1 0 7 11 1 0 7 25 1 0 8 13 2 0 8 26 1 0 9 11 2 0 9 13 1 0 9 17 1 0 10 12 2 0 10 14 1 0 10 18 1 0 11 27 1 0 12 28 1 0 13 29 1 0 14 30 1 0 15 21 1 0 15 31 1 0 15 32 1 0 16 22 1 0 16 33 1 0 16 34 1 0 17 19 1 0 18 20 1 0 19 35 1 0 19 36 1 0 19 37 1 0 20 38 1 0 20 39 1 0 20 40 1 0 21 41 1 0 21 42 1 0 21 43 1 0 22 44 1 0 22 45 1 0 22 46 1 0 M END > (82) 704 > (82) 7773-34-4 > (82) 6.7600002 > (82) -1.25 > (82) Diethylstilbestroldimethylether > (82) O(C)c1ccc(cc1)C(=C(CC)c1ccc(OC)cc1)CC > (82) DES $$$$ 3-OH-Estra-1,3,5(10)-trien-16-one RDKit 3D 42 45 0 0 1 0 0 0 0 0999 V2000 0.0220 1.5900 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 0.0500 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5090 -0.4240 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3940 0.0410 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8260 -0.4730 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1030 -1.6230 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 1.5690 -1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 -1.9450 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 0.6740 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 1.7950 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8860 0.1270 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 -0.3520 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 2.0600 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0370 -2.3390 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4210 -2.1070 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2370 0.6040 1.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4480 -1.4790 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1910 -0.3660 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4510 2.3280 1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7050 -1.9960 -0.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2420 -0.3580 -0.8000 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.8890 0.0140 1.3450 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0050 -0.4450 -1.6920 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.7990 2.1130 -0.2310 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.7450 1.8490 -1.9630 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9270 -2.3250 1.3110 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3290 -2.4240 -0.4010 H 0 0 0 0 0 1 0 0 0 0 0 0 1.8800 2.7690 0.3230 H 0 0 0 0 0 1 0 0 0 0 0 0 1.8840 1.6310 -1.0660 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.7150 0.9880 -1.9900 H 0 0 0 0 0 1 0 0 0 0 0 0 1.3820 -1.3630 0.9850 H 0 0 0 0 0 1 0 0 0 0 0 0 0.6990 -0.2380 2.2120 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.3610 1.6790 -2.0260 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.7890 3.1530 -1.1730 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.1460 -3.4230 0.7950 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.2020 -2.1130 1.9820 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.6470 -2.9790 0.8220 H 0 0 0 0 0 1 0 0 0 0 0 0 -6.9830 0.1280 -1.8200 H 0 0 0 0 0 1 0 0 0 0 0 0 0.1180 2.0310 2.2710 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.5070 2.1560 1.6080 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.3200 3.4100 1.2670 H 0 0 0 0 0 1 0 0 0 0 0 0 -8.3120 -1.4630 -0.9010 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 13 1 0 1 19 1 0 2 3 1 0 2 12 1 0 2 21 1 0 3 4 1 0 3 8 1 0 3 22 1 0 4 5 1 0 4 7 1 0 4 23 1 0 5 6 2 0 5 11 1 0 6 14 1 0 6 15 1 0 7 13 1 0 7 24 1 0 7 25 1 0 8 14 1 0 8 26 1 0 8 27 1 0 9 10 1 0 9 12 1 0 9 16 2 0 10 28 1 0 10 29 1 0 11 18 2 0 11 30 1 0 12 31 1 0 12 32 1 0 13 33 1 0 13 34 1 0 14 35 1 0 14 36 1 0 15 17 2 0 15 37 1 0 17 18 1 0 17 20 1 0 18 38 1 0 19 39 1 0 19 40 1 0 19 41 1 0 20 42 1 0 M END > (83) 705 > (83) 3601-97-6 > (83) 3.4300001 > (83) -0.28999999 > (83) 3-OH-Estra-1,3,5(10)-trien-16-one > (83) Oc1cc2CCC3C4CC(=O)CC4(CCC3c2cc1)C > (83) Steroid $$$$ Doisynoestrol RDKit 3D 43 45 0 0 1 0 0 0 0 0999 V2000 -0.0730 1.5720 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 2.2210 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 -0.7090 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 0.0540 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 3.6380 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -2.1440 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 4.3920 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5770 1.4180 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 -0.0170 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 2.3670 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6680 4.3520 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 -2.2880 1.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 3.7460 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 5.7820 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 -3.0050 -0.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7410 5.7380 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 6.4590 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -0.7890 -1.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 7.8070 -1.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 -0.6130 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7350 8.5340 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 -0.7720 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 -0.0220 0.8700 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.2120 1.4120 -0.8550 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.1390 1.9090 0.8430 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0070 -0.0080 1.5360 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.2770 -0.5670 0.4660 H 0 0 0 0 0 1 0 0 0 0 0 0 2.0380 1.9310 -0.7740 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.6010 3.8330 -0.2060 H 0 0 0 0 0 1 0 0 0 0 0 0 1.8500 4.3100 -1.0800 H 0 0 0 0 0 1 0 0 0 0 0 0 0.5290 6.3550 -1.1900 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.7150 6.2100 -0.5520 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.0910 -1.5030 -2.4190 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.6220 0.1770 -2.3640 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.7420 -1.1180 -1.9440 H 0 0 0 0 0 1 0 0 0 0 0 0 1.3970 -0.0610 -1.9580 H 0 0 0 0 0 1 0 0 0 0 0 0 0.9260 -1.6260 -1.3330 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.5060 9.5840 -1.2850 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.1900 8.4830 -0.0830 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.4300 8.1860 -1.8490 H 0 0 0 0 0 1 0 0 0 0 0 0 2.8950 0.1760 0.1390 H 0 0 0 0 0 1 0 0 0 0 0 0 3.2890 -1.2030 -0.8960 H 0 0 0 0 0 1 0 0 0 0 0 0 2.3780 -1.4490 0.5990 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 4 1 0 1 10 1 0 2 5 1 0 2 8 1 0 3 4 1 0 3 6 1 0 3 9 1 0 3 18 1 0 4 20 1 0 4 23 1 0 5 7 2 0 5 11 1 0 6 12 2 0 6 15 1 0 7 13 1 0 7 14 1 0 8 9 1 0 8 24 1 0 8 25 1 0 9 26 1 0 9 27 1 0 10 13 2 0 10 28 1 0 11 16 2 0 11 29 1 0 13 30 1 0 14 17 2 0 14 31 1 0 16 17 1 0 16 32 1 0 17 19 1 0 18 33 1 0 18 34 1 0 18 35 1 0 19 21 1 0 20 22 1 0 20 36 1 0 20 37 1 0 21 38 1 0 21 39 1 0 21 40 1 0 22 41 1 0 22 42 1 0 22 43 1 0 M CHG 1 15 -1 M END > (84) 706 > (84) 15372-34-6 > (84) 5.7600002 > (84) -2.74 > (84) Doisynoestrol > (84) O(C)c1cc2c(c3c(cc2)C(CC)C(CC3)(C(O)=O)C)cc1 > (84) Other $$$$ Monomethyletherhexestrol RDKit 3D 45 46 0 0 1 0 0 0 0 0999 V2000 0.3590 1.5090 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 0.0200 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 1.7180 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 -0.1970 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 2.5970 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7550 1.0540 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -1.0830 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 0.4690 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6330 2.1370 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3290 -0.6260 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 2.8050 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 1.2620 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8260 0.2550 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 -1.2960 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9730 2.3710 -0.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6920 -0.7430 0.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 -0.4460 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 1.9880 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2510 -1.6300 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 3.4670 1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -1.9250 -1.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 2.1460 -0.6080 H 0 0 0 0 0 1 0 0 0 0 0 0 0.4440 -0.6190 0.5960 H 0 0 0 0 0 1 0 0 0 0 0 0 1.7430 3.1270 -1.5710 H 0 0 0 0 0 1 0 0 0 0 0 0 2.3780 0.3690 1.6960 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3880 -1.6180 1.5760 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0970 1.1620 -1.6500 H 0 0 0 0 0 1 0 0 0 0 0 0 4.1800 3.4860 -1.7190 H 0 0 0 0 0 1 0 0 0 0 0 0 4.7940 0.7360 1.5340 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.5130 0.7820 -1.4250 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.7800 -1.9910 1.7910 H 0 0 0 0 0 1 0 0 0 0 0 0 6.4410 1.8420 0.4370 H 0 0 0 0 0 1 0 0 0 0 0 0 1.5580 -0.2900 -1.6100 H 0 0 0 0 0 1 0 0 0 0 0 0 0.0270 0.1510 -2.3460 H 0 0 0 0 0 1 0 0 0 0 0 0 0.2540 1.3920 2.3450 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.2620 1.8410 1.5820 H 0 0 0 0 0 1 0 0 0 0 0 0 -7.3380 -1.6100 1.0480 H 0 0 0 0 0 1 0 0 0 0 0 0 -6.0210 -1.3040 2.1870 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.9160 -2.6590 0.9950 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1480 3.6820 1.9050 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.4050 3.7650 2.7390 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.3260 4.0900 1.0000 H 0 0 0 0 0 1 0 0 0 0 0 0 0.6500 -2.5500 -1.0290 H 0 0 0 0 0 1 0 0 0 0 0 0 0.6960 -2.2130 -2.7670 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.8430 -2.1480 -1.9050 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 18 1 0 1 22 1 0 2 4 1 0 2 17 1 0 2 23 1 0 3 5 2 0 3 6 1 0 4 7 2 0 4 8 1 0 5 11 1 0 5 24 1 0 6 12 2 0 6 25 1 0 7 14 1 0 7 26 1 0 8 13 2 0 8 27 1 0 9 11 2 0 9 12 1 0 9 15 1 0 10 13 1 0 10 14 2 0 10 16 1 0 11 28 1 0 12 29 1 0 13 30 1 0 14 31 1 0 15 32 1 0 16 19 1 0 17 21 1 0 17 33 1 0 17 34 1 0 18 20 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 20 40 1 0 20 41 1 0 20 42 1 0 21 43 1 0 21 44 1 0 21 45 1 0 M END > (85) 707 > (85) 13026-26-1 > (85) 6.1599998 > (85) 0.97000003 > (85) Monomethyletherhexestrol > (85) O(C)c1ccc(cc1)C(C(CC)c1ccc(O)cc1)CC > (85) DES $$$$ 3-Deoxy-estrone RDKit 3D 41 44 0 0 1 0 0 0 0 0999 V2000 0.0110 1.6080 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 0.0660 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 -0.4250 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4120 0.0510 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8330 -0.4710 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 1.7580 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 2.0890 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 1.5830 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1050 -0.3400 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 -1.9480 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0690 -1.6330 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 0.5590 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9630 -2.3560 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 2.7280 -0.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3790 2.3260 1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9280 0.1320 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3790 -2.1230 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2240 -0.3700 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4500 -1.4950 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 -0.3160 -0.9000 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.8090 -0.0010 1.3610 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0640 -0.4240 -1.6740 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.4180 1.7370 -2.0420 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.8390 3.1840 -1.1520 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.8040 2.1150 -0.1590 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.8140 1.8680 -1.8950 H 0 0 0 0 0 1 0 0 0 0 0 0 1.3670 -1.3980 0.9030 H 0 0 0 0 0 1 0 0 0 0 0 0 0.8820 -0.1520 2.0600 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.8380 -2.3330 1.2520 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3130 -2.4120 -0.4430 H 0 0 0 0 0 1 0 0 0 0 0 0 2.9070 0.8580 1.3280 H 0 0 0 0 0 1 0 0 0 0 0 0 2.8140 0.0720 -0.2890 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.0800 -2.1510 2.0250 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.0710 -3.4380 0.8130 H 0 0 0 0 0 1 0 0 0 0 0 0 0.2550 2.0340 2.2230 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.4170 2.1460 1.6700 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.2580 3.4110 1.2650 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.7940 1.0030 -1.8250 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.5680 -3.0060 0.9760 H 0 0 0 0 0 1 0 0 0 0 0 0 -7.0540 0.1180 -1.5460 H 0 0 0 0 0 1 0 0 0 0 0 0 -7.4570 -1.8860 -0.1440 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 7 1 0 1 15 1 0 2 3 1 0 2 9 1 0 2 20 1 0 3 4 1 0 3 10 1 0 3 21 1 0 4 5 1 0 4 8 1 0 4 22 1 0 5 11 2 0 5 16 1 0 6 12 1 0 6 14 2 0 7 8 1 0 7 23 1 0 7 24 1 0 8 25 1 0 8 26 1 0 9 12 1 0 9 27 1 0 9 28 1 0 10 13 1 0 10 29 1 0 10 30 1 0 11 13 1 0 11 17 1 0 12 31 1 0 12 32 1 0 13 33 1 0 13 34 1 0 15 35 1 0 15 36 1 0 15 37 1 0 16 18 2 0 16 38 1 0 17 19 2 0 17 39 1 0 18 19 1 0 18 40 1 0 19 41 1 0 M END > (86) 708 > (86) 53-45-2 > (86) 3.9100001 > (86) -2.2 > (86) 3-Deoxy-estrone > (86) O=C1CCC2C3C(CCC12C)c1c(CC3)cccc1 > (86) Steroid $$$$ 3-Methyl-estriol RDKit 3D 48 51 0 0 1 0 0 0 0 0999 V2000 8.9340 -5.1620 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8190 -6.6490 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4090 -7.0140 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4180 -6.7770 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -7.2080 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4380 -5.1070 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9980 -6.8560 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7830 -8.1610 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1130 -5.9870 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9950 -4.9170 -1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5440 -5.3330 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2980 -8.4700 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8850 -6.7420 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9090 -8.7280 1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4720 -8.5750 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 -8.0850 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9800 -3.7960 -0.6980 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 -7.1690 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5920 -4.1590 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 -8.5800 0.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 -8.1010 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6940 -5.1290 1.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0320 -7.2670 -0.8610 H 0 0 0 0 0 1 0 0 0 0 0 0 7.1270 -6.3800 1.3430 H 0 0 0 0 0 1 0 0 0 0 0 0 6.7120 -7.4500 -1.5080 H 0 0 0 0 0 1 0 0 0 0 0 0 10.6170 -5.5440 -1.7070 H 0 0 0 0 0 1 0 0 0 0 0 0 9.7570 -6.5520 2.0010 H 0 0 0 0 0 1 0 0 0 0 0 0 10.3000 -7.9080 1.0060 H 0 0 0 0 0 1 0 0 0 0 0 0 11.9130 -6.5930 -0.0720 H 0 0 0 0 0 1 0 0 0 0 0 0 8.0180 -3.8630 -1.8610 H 0 0 0 0 0 1 0 0 0 0 0 0 8.3360 -5.4920 -2.4300 H 0 0 0 0 0 1 0 0 0 0 0 0 5.9750 -5.2370 -2.1770 H 0 0 0 0 0 1 0 0 0 0 0 0 6.0950 -4.6230 -0.5410 H 0 0 0 0 0 1 0 0 0 0 0 0 7.4820 -9.1450 0.1030 H 0 0 0 0 0 1 0 0 0 0 0 0 8.0470 -8.7050 1.7130 H 0 0 0 0 0 1 0 0 0 0 0 0 4.0010 -6.0390 -1.8550 H 0 0 0 0 0 1 0 0 0 0 0 0 5.8490 -8.2780 2.5270 H 0 0 0 0 0 1 0 0 0 0 0 0 5.7750 -9.8100 1.6460 H 0 0 0 0 0 1 0 0 0 0 0 0 3.3030 -9.2940 1.7990 H 0 0 0 0 0 1 0 0 0 0 0 0 11.4160 -3.7390 0.1830 H 0 0 0 0 0 1 0 0 0 0 0 0 1.7670 -6.7660 -1.3180 H 0 0 0 0 0 1 0 0 0 0 0 0 8.7220 -3.1280 0.4130 H 0 0 0 0 0 1 0 0 0 0 0 0 9.2260 -4.2860 1.6420 H 0 0 0 0 0 1 0 0 0 0 0 0 7.5580 -4.2460 1.1040 H 0 0 0 0 0 1 0 0 0 0 0 0 0.0440 -8.3730 -1.0500 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.1010 -7.0190 0.1380 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.8650 -8.5820 0.4520 H 0 0 0 0 0 1 0 0 0 0 0 0 12.0520 -5.7030 2.0530 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 1 19 1 0 2 3 1 0 2 7 1 0 2 23 1 0 3 4 1 0 3 12 1 0 3 24 1 0 4 5 1 0 4 11 1 0 4 25 1 0 5 8 2 0 5 13 1 0 6 9 1 0 6 17 1 0 6 26 1 0 7 9 1 0 7 27 1 0 7 28 1 0 8 14 1 0 8 15 1 0 9 22 1 0 9 29 1 0 10 11 1 0 10 30 1 0 10 31 1 0 11 32 1 0 11 33 1 0 12 14 1 0 12 34 1 0 12 35 1 0 13 18 2 0 13 36 1 0 14 37 1 0 14 38 1 0 15 16 2 0 15 39 1 0 16 18 1 0 16 20 1 0 17 40 1 0 18 41 1 0 19 42 1 0 19 43 1 0 19 44 1 0 20 21 1 0 21 45 1 0 21 46 1 0 21 47 1 0 22 48 1 0 M END M END > (709) 709 > (709) 3-Methyl-estriol > (709) 3434-79-5 > (709) -1.650000000000000e+000 > (709) Steroid > (709) 3.370000000000000e+000 > (709) COc1ccc2C3CCC4(C)C(O)C(O)CC4C3CCc2c1 $$$$ 16b-OH-16-Methyl-3-methyl-estradiol RDKit 3D 51 54 0 0 1 0 0 0 0 0999 V2000 0.0880 1.6050 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 0.0700 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 -0.3700 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3980 0.1570 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 0.5930 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 1.7100 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 -0.3260 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 -0.3860 1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1310 -1.4890 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 2.1420 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 1.6890 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 -1.8900 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8970 0.3140 -1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0710 -2.2530 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4600 -1.9420 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 1.2120 1.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5030 -1.2830 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 2.9740 0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2150 -0.1530 -1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 2.3180 1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 -0.0840 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7380 -1.8430 -0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8310 -1.2080 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 -0.3230 -0.8750 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.8420 0.0510 1.3340 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0420 -0.3070 -1.7110 H 0 0 0 0 0 1 0 0 0 0 0 0 1.8540 1.5240 -1.1800 H 0 0 0 0 0 1 0 0 0 0 0 0 1.3280 -1.4270 0.8730 H 0 0 0 0 0 1 0 0 0 0 0 0 0.7230 -0.3260 2.1160 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.3560 1.7840 -2.0220 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.7150 3.2370 -1.1050 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.7330 2.2200 -0.1480 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.7290 2.0130 -1.8880 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9540 -2.3120 1.2110 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3960 -2.3500 -0.4950 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.7200 1.1900 -1.9130 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.2120 -3.3310 0.7190 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.2070 -2.0490 1.9380 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.6880 -2.8270 0.8000 H 0 0 0 0 0 1 0 0 0 0 0 0 2.9550 0.5010 2.5930 H 0 0 0 0 0 1 0 0 0 0 0 0 2.4870 2.8250 1.1500 H 0 0 0 0 0 1 0 0 0 0 0 0 -6.9860 0.3890 -1.7370 H 0 0 0 0 0 1 0 0 0 0 0 0 0.2180 1.9670 2.2770 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3970 2.1810 1.6330 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.1700 3.3990 1.3260 H 0 0 0 0 0 1 0 0 0 0 0 0 3.1420 -0.5680 -0.8130 H 0 0 0 0 0 1 0 0 0 0 0 0 3.8400 -0.8410 0.7980 H 0 0 0 0 0 1 0 0 0 0 0 0 4.2090 0.6430 -0.0670 H 0 0 0 0 0 1 0 0 0 0 0 0 -9.7380 -1.7710 -0.6740 H 0 0 0 0 0 1 0 0 0 0 0 0 -8.7080 -1.2290 -2.0050 H 0 0 0 0 0 1 0 0 0 0 0 0 -8.9670 -0.1840 -0.5530 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 6 1 0 1 10 1 0 1 20 1 0 2 3 1 0 2 8 1 0 2 24 1 0 3 4 1 0 3 12 1 0 3 25 1 0 4 7 1 0 4 11 1 0 4 26 1 0 5 6 1 0 5 8 1 0 5 16 1 0 5 21 1 0 6 18 1 0 6 27 1 0 7 9 2 0 7 13 1 0 8 28 1 0 8 29 1 0 9 14 1 0 9 15 1 0 10 11 1 0 10 30 1 0 10 31 1 0 11 32 1 0 11 33 1 0 12 14 1 0 12 34 1 0 12 35 1 0 13 19 2 0 13 36 1 0 14 37 1 0 14 38 1 0 15 17 2 0 15 39 1 0 16 40 1 0 17 19 1 0 17 22 1 0 18 41 1 0 19 42 1 0 20 43 1 0 20 44 1 0 20 45 1 0 21 46 1 0 21 47 1 0 21 48 1 0 22 23 1 0 23 49 1 0 23 50 1 0 23 51 1 0 M END > (88) 710 > (88) 5108-94-1 > (88) 3.8299999 > (88) -1.48 > (88) 16b-OH-16-Methyl-3-methyl-estradiol > (88) O(C)c1cc2CCC3C4CC(O)(C)C(O)C4(CCC3c2cc1)C > (88) Steroid $$$$ 3-(p-Phenol)-4-(p-tolyl)-hexane RDKit 3D 44 45 0 0 1 0 0 0 0 0999 V2000 0.3240 1.4890 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 0.0020 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 1.6780 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 -0.1850 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 2.5440 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 1.0000 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1620 -1.0410 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 0.4810 -0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 2.0420 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0850 1.1820 0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7740 2.7270 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8530 0.3020 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5440 -1.2210 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4020 -0.5490 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9650 2.1860 -0.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 1.9860 1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 -0.5000 -1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8840 -0.7490 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 -1.9820 -1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 3.4640 1.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 2.1240 -0.6040 H 0 0 0 0 0 1 0 0 0 0 0 0 0.3580 -0.6310 0.6480 H 0 0 0 0 0 1 0 0 0 0 0 0 1.7460 3.0840 -1.5450 H 0 0 0 0 0 1 0 0 0 0 0 0 2.3110 0.3250 1.7330 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.5210 -1.5760 1.5940 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0760 1.1480 -1.7110 H 0 0 0 0 0 1 0 0 0 0 0 0 4.7490 0.6540 1.5700 H 0 0 0 0 0 1 0 0 0 0 0 0 4.1730 3.4020 -1.6910 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.4990 0.8330 -1.5590 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.9500 -1.8890 1.7350 H 0 0 0 0 0 1 0 0 0 0 0 0 6.1850 2.7950 -0.8400 H 0 0 0 0 0 1 0 0 0 0 0 0 0.1940 1.3930 2.3600 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3080 1.8530 1.5760 H 0 0 0 0 0 1 0 0 0 0 0 0 1.5450 -0.3630 -1.5300 H 0 0 0 0 0 1 0 0 0 0 0 0 0.0420 0.0850 -2.3200 H 0 0 0 0 0 1 0 0 0 0 0 0 -6.4220 -0.1640 -0.5500 H 0 0 0 0 0 1 0 0 0 0 0 0 -6.2390 -0.4330 1.1900 H 0 0 0 0 0 1 0 0 0 0 0 0 -6.1340 -1.8030 0.0510 H 0 0 0 0 0 1 0 0 0 0 0 0 0.5840 -2.5940 -0.9220 H 0 0 0 0 0 1 0 0 0 0 0 0 0.6860 -2.3000 -2.6650 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.8750 -2.1900 -1.8510 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1210 3.6670 1.9090 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.4390 3.7740 2.7290 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.3400 4.0860 0.9890 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 16 1 0 1 21 1 0 2 4 1 0 2 17 1 0 2 22 1 0 3 5 2 0 3 6 1 0 4 7 2 0 4 8 1 0 5 11 1 0 5 23 1 0 6 10 2 0 6 24 1 0 7 13 1 0 7 25 1 0 8 12 2 0 8 26 1 0 9 10 1 0 9 11 2 0 9 15 1 0 10 27 1 0 11 28 1 0 12 14 1 0 12 29 1 0 13 14 2 0 13 30 1 0 14 18 1 0 15 31 1 0 16 20 1 0 16 32 1 0 16 33 1 0 17 19 1 0 17 34 1 0 17 35 1 0 18 36 1 0 18 37 1 0 18 38 1 0 19 39 1 0 19 40 1 0 19 41 1 0 20 42 1 0 20 43 1 0 20 44 1 0 M END > (89) 711 > (89) 6.6199999 > (89) 0.60000002 > (89) 3-(p-Phenol)-4-(p-tolyl)-hexane > (89) Oc1ccc(cc1)C(C(CC)c1ccc(cc1)C)CC > (89) DES $$$$ 2,2',4,4'-Tetrahydroxybenzil RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 -0.0140 1.4740 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0700 -0.0260 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 2.1970 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 -0.7250 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 3.6010 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 -2.1290 1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 1.5260 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 -0.0290 2.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 -2.8320 2.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 4.3280 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 -0.6730 -1.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 2.1010 -0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 -2.1290 3.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 3.6500 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 4.3160 -0.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 -2.8680 0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 -0.7350 3.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 2.2570 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7780 4.3930 0.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2810 -2.8480 4.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 0.4410 0.1290 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.2430 1.0570 2.1820 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.2180 -3.9170 2.1450 H 0 0 0 0 0 1 0 0 0 0 0 0 2.4130 5.4130 0.0350 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.6530 3.6700 -0.2810 H 0 0 0 0 0 1 0 0 0 0 0 0 0.1820 -2.2370 -0.6410 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1880 -0.1820 4.0610 H 0 0 0 0 0 1 0 0 0 0 0 0 4.6170 1.7230 0.3370 H 0 0 0 0 0 1 0 0 0 0 0 0 5.5350 3.7900 0.4020 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.6250 -2.2300 4.9170 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 12 2 0 2 4 1 0 2 11 2 0 3 5 2 0 3 7 1 0 4 6 2 0 4 8 1 0 5 10 1 0 5 15 1 0 6 9 1 0 6 16 1 0 7 18 2 0 7 21 1 0 8 17 2 0 8 22 1 0 9 13 2 0 9 23 1 0 10 14 2 0 10 24 1 0 13 17 1 0 13 20 1 0 14 18 1 0 14 19 1 0 15 25 1 0 16 26 1 0 17 27 1 0 18 28 1 0 19 29 1 0 20 30 1 0 M END > (90) 712 > (90) 5394-98-9 > (90) 3.1900001 > (90) -0.68000001 > (90) 2,2',4,4'-Tetrahydroxybenzil > (90) Oc1cc(O)ccc1C(=O)C(=O)c1ccc(O)cc1O > (90) Other $$$$ 3,3'-Dihydroxyhexestrol RDKit 3D 44 45 0 0 1 0 0 0 0 0999 V2000 -0.2620 1.8000 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5220 -2.0210 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 -0.5120 1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 0.2920 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 2.5730 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 -2.7900 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 -4.1650 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 3.9470 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 4.5640 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 -4.7880 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 -2.6700 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 2.4440 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 -4.0510 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 3.8240 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 -4.8940 1.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 4.6790 0.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4220 -6.1250 0.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 5.9000 1.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2980 -0.1170 2.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 -0.1090 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1390 -0.7770 3.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 0.5520 -2.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6170 -0.2500 1.6120 H 0 0 0 0 0 1 0 0 0 0 0 0 0.8450 0.0360 -0.1930 H 0 0 0 0 0 1 0 0 0 0 0 0 1.8570 2.1130 -0.0750 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.6330 -2.3250 1.5440 H 0 0 0 0 0 1 0 0 0 0 0 0 1.6020 -2.1040 0.6810 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.3960 1.8750 0.6910 H 0 0 0 0 0 1 0 0 0 0 0 0 1.6410 -4.5390 0.2990 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.4510 4.3080 1.0850 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.5090 -5.7000 1.7510 H 0 0 0 0 0 1 0 0 0 0 0 0 1.7250 5.5030 -0.2290 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.2830 -6.3470 0.0340 H 0 0 0 0 0 1 0 0 0 0 0 0 0.4450 6.1160 1.4620 H 0 0 0 0 0 1 0 0 0 0 0 0 0.2490 0.9650 2.7350 H 0 0 0 0 0 1 0 0 0 0 0 0 1.3520 -0.3560 2.3870 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1220 0.1250 -0.9780 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.0120 -1.1910 -1.3210 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1930 -0.5700 4.0890 H 0 0 0 0 0 1 0 0 0 0 0 0 0.4540 -0.3870 4.7110 H 0 0 0 0 0 1 0 0 0 0 0 0 0.0040 -1.8620 3.8530 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.7690 1.6360 -2.4390 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.2160 0.1600 -3.2990 H 0 0 0 0 0 1 0 0 0 0 0 0 0.4300 0.3460 -2.6700 H 0 0 0 0 0 1 0 0 0 0 0 0 1 4 1 0 1 5 2 0 1 12 1 0 2 3 1 0 2 6 2 0 2 11 1 0 3 4 1 0 3 19 1 0 3 23 1 0 4 20 1 0 4 24 1 0 5 8 1 0 5 25 1 0 6 7 1 0 6 26 1 0 7 10 2 0 7 15 1 0 8 9 2 0 8 16 1 0 9 14 1 0 9 18 1 0 10 13 1 0 10 17 1 0 11 13 2 0 11 27 1 0 12 14 2 0 12 28 1 0 13 29 1 0 14 30 1 0 15 31 1 0 16 32 1 0 17 33 1 0 18 34 1 0 19 21 1 0 19 35 1 0 19 36 1 0 20 22 1 0 20 37 1 0 20 38 1 0 21 39 1 0 21 40 1 0 21 41 1 0 22 42 1 0 22 43 1 0 22 44 1 0 M END > (91) 713 > (91) 79199-51-2 > (91) 4.6399999 > (91) 1.1900001 > (91) 3,3'-Dihydroxyhexestrol > (91) Oc1cc(ccc1O)C(C(CC)c1cc(O)c(O)cc1)CC > (91) DES $$$$ 2,6-Dimethylhexestrol RDKit 3D 48 49 0 0 1 0 0 0 0 0999 V2000 -0.2860 1.4650 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.0360 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 3.7580 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 3.3450 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 4.2290 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 2.3760 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5910 1.9650 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 -0.7380 -1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 -2.2380 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 -3.1500 -1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 -2.7390 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 5.5890 -0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 -4.9980 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9610 -4.5250 -1.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 -4.1160 -1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5270 -6.3490 -1.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 4.7140 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2640 3.8200 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 -0.6890 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 -0.0840 -2.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 -0.1240 2.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 -0.6480 -3.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 -0.1730 0.1510 H 0 0 0 0 0 1 0 0 0 0 0 0 1.7920 2.0050 0.2230 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.4230 1.2690 -0.2310 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.5020 -0.6030 -1.4430 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.2210 -2.7950 -1.4950 H 0 0 0 0 0 1 0 0 0 0 0 0 2.0180 -2.0610 -1.0800 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.8820 5.7960 -0.1590 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.7880 -5.2240 -1.4460 H 0 0 0 0 0 1 0 0 0 0 0 0 2.4290 -4.4740 -1.0330 H 0 0 0 0 0 1 0 0 0 0 0 0 1.4770 -6.5290 -1.1240 H 0 0 0 0 0 1 0 0 0 0 0 0 1.7130 5.4170 -0.6250 H 0 0 0 0 0 1 0 0 0 0 0 0 2.6590 4.1880 0.2170 H 0 0 0 0 0 1 0 0 0 0 0 0 1.6180 5.2710 1.1540 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.3620 4.4370 -1.2270 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.5650 4.4010 0.5500 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.9640 2.9830 -0.4260 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.4730 -1.7640 1.2780 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.7720 -0.5860 1.2050 H 0 0 0 0 0 1 0 0 0 0 0 0 1.3500 -0.1860 -2.4970 H 0 0 0 0 0 1 0 0 0 0 0 0 0.0500 0.9910 -2.5700 H 0 0 0 0 0 1 0 0 0 0 0 0 0.8940 -0.1990 2.6750 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.6360 -0.6890 3.4210 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.4820 0.9240 2.7190 H 0 0 0 0 0 1 0 0 0 0 0 0 0.0610 -1.6960 -4.0120 H 0 0 0 0 0 1 0 0 0 0 0 0 0.2140 -0.0830 -4.7130 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3160 -0.5740 -3.9670 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 6 2 0 1 7 1 0 2 8 1 0 2 19 1 0 2 23 1 0 3 5 2 0 3 6 1 0 3 17 1 0 4 5 1 0 4 7 2 0 4 18 1 0 5 12 1 0 6 24 1 0 7 25 1 0 8 9 1 0 8 20 1 0 8 26 1 0 9 10 2 0 9 11 1 0 10 14 1 0 10 27 1 0 11 15 2 0 11 28 1 0 12 29 1 0 13 14 2 0 13 15 1 0 13 16 1 0 14 30 1 0 15 31 1 0 16 32 1 0 17 33 1 0 17 34 1 0 17 35 1 0 18 36 1 0 18 37 1 0 18 38 1 0 19 21 1 0 19 39 1 0 19 40 1 0 20 22 1 0 20 41 1 0 20 42 1 0 21 43 1 0 21 44 1 0 21 45 1 0 22 46 1 0 22 47 1 0 22 48 1 0 M END > (92) 714 > (92) 6.6900001 > (92) 1.11 > (92) 2,6-Dimethylhexestrol > (92) Oc1c(cc(cc1C)C(C(CC)c1ccc(O)cc1)CC)C > (92) DES $$$$ 4-Ethyl-7-OH-3-(p-methoxyphenyl)coumarin RDKit 3D 38 40 0 0 0 0 0 0 0 0999 V2000 0.3980 1.5090 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -0.6590 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2900 0.0330 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 2.1590 -0.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3050 1.4620 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2140 0.0820 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 2.2370 -1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 -0.6500 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 -0.5160 -2.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 2.1350 1.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5990 -1.0910 2.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0380 -0.8660 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 1.6160 -2.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 -2.1680 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1610 0.2420 -2.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 -1.9800 2.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 -1.7550 2.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0540 -1.5290 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1610 2.3910 -3.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 -2.6180 2.8170 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7630 -3.1070 4.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 -2.5700 -2.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 3.3100 -1.6500 H 0 0 0 0 0 1 0 0 0 0 0 0 3.1650 -1.5860 -2.3850 H 0 0 0 0 0 1 0 0 0 0 0 0 0.3540 -0.9250 2.6840 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.2220 -0.5240 -0.7560 H 0 0 0 0 0 1 0 0 0 0 0 0 0.5400 -2.6490 -0.0100 H 0 0 0 0 0 1 0 0 0 0 0 0 2.0670 -2.6100 -0.8040 H 0 0 0 0 0 1 0 0 0 0 0 0 4.8780 -0.2600 -3.4740 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.4190 -2.0810 3.8900 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.0130 -1.6960 0.4660 H 0 0 0 0 0 1 0 0 0 0 0 0 5.7390 1.8250 -3.7650 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.6990 -3.5930 4.4360 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.5790 -2.2880 4.8450 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.9690 -3.8590 4.1920 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.6700 -2.2060 -2.1570 H 0 0 0 0 0 1 0 0 0 0 0 0 0.3340 -3.6610 -2.2210 H 0 0 0 0 0 1 0 0 0 0 0 0 0.8750 -2.1790 -3.0190 H 0 0 0 0 0 1 0 0 0 0 0 0 1 3 1 0 1 4 1 0 1 10 2 0 2 3 2 0 2 6 1 0 2 14 1 0 3 8 1 0 4 5 1 0 5 6 2 0 5 7 1 0 6 9 1 0 7 13 2 0 7 23 1 0 8 11 2 0 8 12 1 0 9 15 2 0 9 24 1 0 11 17 1 0 11 25 1 0 12 18 2 0 12 26 1 0 13 15 1 0 13 19 1 0 14 22 1 0 14 27 1 0 14 28 1 0 15 29 1 0 16 17 2 0 16 18 1 0 16 20 1 0 17 30 1 0 18 31 1 0 19 32 1 0 20 21 1 0 21 33 1 0 21 34 1 0 21 35 1 0 22 36 1 0 22 37 1 0 22 38 1 0 M END > (93) 715 > (93) 5219-17-0 > (93) 3.9200001 > (93) -0.050000001 > (93) 4-Ethyl-7-OH-3-(p-methoxyphenyl)coumarin > (93) O1c2c(ccc(O)c2)C(CC)=C(c2ccc(OC)cc2)C1=O > (93) Phyto $$$$ a,a-Dimethyl-b-ethylallenolicacid RDKit 3D 39 40 0 0 1 0 0 0 0 0999 V2000 -0.1350 1.6000 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 2.4120 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 3.2150 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 1.7600 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 3.9900 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 5.3330 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 5.9230 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 3.8190 -1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 2.1660 2.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9740 7.2660 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1610 5.1530 -1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0660 6.1030 1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 8.0090 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5230 3.2180 1.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4370 7.4390 1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 0.1530 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 1.9760 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 9.3130 0.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 0.7960 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 0.7840 -1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 1.4500 0.8340 H 0 0 0 0 0 1 0 0 0 0 0 0 2.2820 3.5380 1.7440 H 0 0 0 0 0 1 0 0 0 0 0 0 1.4300 3.2640 -2.4680 H 0 0 0 0 0 1 0 0 0 0 0 0 2.9420 7.7430 -1.8150 H 0 0 0 0 0 1 0 0 0 0 0 0 2.1060 5.5880 -2.7690 H 0 0 0 0 0 1 0 0 0 0 0 0 3.1000 5.6630 2.6890 H 0 0 0 0 0 1 0 0 0 0 0 0 3.7560 8.0090 2.3970 H 0 0 0 0 0 1 0 0 0 0 0 0 0.1760 -0.2390 1.3010 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.4500 -0.5250 -0.3280 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.5190 0.0900 0.9280 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9060 3.0410 -1.3370 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0420 1.7670 -0.9230 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.6830 1.4050 -1.9820 H 0 0 0 0 0 1 0 0 0 0 0 0 3.9330 9.7120 0.9220 H 0 0 0 0 0 1 0 0 0 0 0 0 1.5900 1.0320 -2.1720 H 0 0 0 0 0 1 0 0 0 0 0 0 1.6630 -0.2300 -0.9570 H 0 0 0 0 0 1 0 0 0 0 0 0 3.9090 1.7480 -1.5510 H 0 0 0 0 0 1 0 0 0 0 0 0 3.8470 0.0270 -1.9430 H 0 0 0 0 0 1 0 0 0 0 0 0 3.9290 0.5390 -0.2510 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 4 1 0 1 16 1 0 1 17 1 0 2 9 2 0 2 14 1 0 3 4 1 0 3 5 2 0 3 8 1 0 4 19 1 0 4 21 1 0 5 6 1 0 5 22 1 0 6 7 2 0 6 12 1 0 7 10 1 0 7 11 1 0 8 11 2 0 8 23 1 0 10 13 2 0 10 24 1 0 11 25 1 0 12 15 2 0 12 26 1 0 13 15 1 0 13 18 1 0 15 27 1 0 16 28 1 0 16 29 1 0 16 30 1 0 17 31 1 0 17 32 1 0 17 33 1 0 18 34 1 0 19 20 1 0 19 35 1 0 19 36 1 0 20 37 1 0 20 38 1 0 20 39 1 0 M CHG 1 14 -1 M END > (94) 716 > (94) 65118-81-2 > (94) 4.7600002 > (94) -0.02 > (94) a,a-Dimethyl-b-ethylallenolicacid > (94) Oc1cc2c(cc(cc2)C(C(C(O)=O)(C)C)CC)cc1 > (94) Phenol $$$$ 4-(Benzyloxyl)phenol RDKit 3D 27 28 0 0 0 0 0 0 0 0999 V2000 0.3860 1.2480 0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 -0.1190 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 -2.8870 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 1.8760 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -0.6760 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 -0.9620 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 -2.3490 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 -2.0610 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 3.3710 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 -4.2460 -0.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 4.1530 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 4.0020 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5660 5.3860 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8290 5.5380 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 6.1530 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1930 1.6080 -0.9210 H 0 0 0 0 0 1 0 0 0 0 0 0 2.2690 1.5680 0.8670 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.7920 -0.0220 0.1080 H 0 0 0 0 0 1 0 0 0 0 0 0 2.4850 -0.5800 -0.0720 H 0 0 0 0 0 1 0 0 0 0 0 0 2.1560 -3.0070 -0.1260 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1100 -2.4660 0.0530 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.0520 -4.4740 -0.0490 H 0 0 0 0 0 1 0 0 0 0 0 0 2.5740 3.6920 1.8580 H 0 0 0 0 0 1 0 0 0 0 0 0 0.3140 3.4120 -1.8080 H 0 0 0 0 0 1 0 0 0 0 0 0 0.0030 5.8650 -1.7900 H 0 0 0 0 0 1 0 0 0 0 0 0 2.2500 6.1360 1.8610 H 0 0 0 0 0 1 0 0 0 0 0 0 0.9670 7.2310 0.0420 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 5 1 0 2 6 2 0 3 7 2 0 3 8 1 0 3 10 1 0 4 9 1 0 4 16 1 0 4 17 1 0 5 8 2 0 5 18 1 0 6 7 1 0 6 19 1 0 7 20 1 0 8 21 1 0 9 11 2 0 9 12 1 0 10 22 1 0 11 14 1 0 11 23 1 0 12 13 2 0 12 24 1 0 13 15 1 0 13 25 1 0 14 15 2 0 14 26 1 0 15 27 1 0 M END > (95) 717 > (95) 103-16-2 > (95) 3.3 > (95) -3.4400001 > (95) 4-(Benzyloxyl)phenol > (95) O(Cc1ccccc1)c1ccc(O)cc1 > (95) Phenol $$$$ 4-Chloro-2-methylphenol RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.0420 1.3880 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0110 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 2.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 -0.6960 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 1.4120 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 0.0190 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8640 2.2960 -0.0220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 -0.7100 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 2.1580 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 3.1840 0.0060 H 0 0 0 0 0 1 0 0 0 0 0 0 1.2520 -1.7820 -0.0220 H 0 0 0 0 0 1 0 0 0 0 0 0 3.3620 -0.5140 -0.0320 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9800 -1.6610 -0.0040 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.2100 1.5070 0.0360 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.4000 2.7900 -0.8690 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3760 2.7920 0.9150 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 9 1 0 2 4 1 0 2 8 1 0 3 5 2 0 3 10 1 0 4 6 2 0 4 11 1 0 5 6 1 0 5 7 1 0 6 12 1 0 8 13 1 0 9 14 1 0 9 15 1 0 9 16 1 0 M END > (96) 720 > (96) 1570-64-5 > (96) 2.6300001 > (96) 2.7 > (96) -3.6700001 > (96) 4-Chloro-2-methylphenol > (96) Clc1cc(C)c(O)cc1 > (96) Phenol $$$$ 2,4'-Dichlorobiphenyl RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 0.0150 1.4580 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -0.0120 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 2.2220 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 -0.7300 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 -0.7280 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 -2.8180 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 1.4790 -0.7230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 -2.1270 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 -2.1250 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 -4.5390 0.0170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 2.1450 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 3.6210 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 3.5420 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 4.2790 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 -0.2010 -1.9190 H 0 0 0 0 0 1 0 0 0 0 0 0 1.0240 -0.1960 1.8880 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.0370 -2.6650 -1.8960 H 0 0 0 0 0 1 0 0 0 0 0 0 0.9970 -2.6600 1.9010 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0820 1.5890 0.5140 H 0 0 0 0 0 1 0 0 0 0 0 0 2.0030 4.2040 -0.5280 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1490 4.0520 0.5340 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.1090 5.3660 0.0170 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 11 1 0 2 4 2 0 2 5 1 0 3 7 1 0 3 12 1 0 4 8 1 0 4 15 1 0 5 9 2 0 5 16 1 0 6 8 2 0 6 9 1 0 6 10 1 0 8 17 1 0 9 18 1 0 11 13 2 0 11 19 1 0 12 14 2 0 12 20 1 0 13 14 1 0 13 21 1 0 14 22 1 0 M END > (97) 721 > (97) 34883-43-7 > (97) 5.0900002 > (97) 5.0500002 > (97) -3.6099999 > (97) 2,4'-Dichlorobiphenyl > (97) Clc1ccccc1-c1ccc(Cl)cc1 > (97) PCB $$$$ 2-Cholor-4-methylphenol RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.0420 1.3890 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 -0.0080 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 -0.6910 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 2.2690 0.0240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 1.4270 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 0.0260 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 -0.7070 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6810 2.1810 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 3.1920 0.0050 H 0 0 0 0 0 1 0 0 0 0 0 0 1.2280 -1.7770 -0.0160 H 0 0 0 0 0 1 0 0 0 0 0 0 3.3340 -0.5150 -0.0290 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.0070 -1.6590 0.0040 H 0 0 0 0 0 1 0 0 0 0 0 0 3.5170 3.2640 -0.0150 H 0 0 0 0 0 1 0 0 0 0 0 0 4.2560 1.9330 -0.9190 H 0 0 0 0 0 1 0 0 0 0 0 0 4.2710 1.9260 0.8660 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 5 1 0 2 4 1 0 2 8 1 0 3 6 2 0 3 10 1 0 4 7 2 0 4 11 1 0 6 7 1 0 6 9 1 0 7 12 1 0 8 13 1 0 9 14 1 0 9 15 1 0 9 16 1 0 M END > (98) 722 > (98) 6640-27-3 > (98) 2.7 > (98) -3.6600001 > (98) 2-Cholor-4-methylphenol > (98) Clc1cc(ccc1O)C > (98) Phenol $$$$ 6a-OH-Estradiol RDKit 3D 45 48 0 0 1 0 0 0 0 0999 V2000 -0.0430 1.6100 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 -0.4490 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 0.0850 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 2.0640 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5680 3.5780 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 4.3180 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 2.1480 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 3.6750 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 -0.0510 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 1.4710 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 -0.6210 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 4.2590 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 -1.9550 1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 5.7080 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 -2.0090 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 6.3530 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 5.6380 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1320 4.1510 -2.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 0.0560 2.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3880 -2.7010 2.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 7.7000 -0.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 2.0440 0.8900 H 0 0 0 0 0 1 0 0 0 0 0 0 0.4870 -0.3030 -0.7380 H 0 0 0 0 0 1 0 0 0 0 0 0 1.9320 1.6410 -0.8490 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.7290 1.7640 -1.3460 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.1660 1.8090 -2.1310 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.5370 3.9890 -0.4850 H 0 0 0 0 0 1 0 0 0 0 0 0 2.5430 -0.5530 0.6090 H 0 0 0 0 0 1 0 0 0 0 0 0 2.5000 -0.3840 2.3560 H 0 0 0 0 0 1 0 0 0 0 0 0 1.8880 1.9870 2.1820 H 0 0 0 0 0 1 0 0 0 0 0 0 3.2790 1.6510 1.1700 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.8240 -0.7030 -0.9650 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.2010 -0.0900 0.6500 H 0 0 0 0 0 1 0 0 0 0 0 0 3.5730 3.7270 0.7150 H 0 0 0 0 0 1 0 0 0 0 0 0 0.9640 -2.3790 0.4930 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.1020 6.2880 -1.3940 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.2410 -2.7900 -0.1010 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9060 -2.2520 1.4380 H 0 0 0 0 0 1 0 0 0 0 0 0 3.7940 6.1250 0.3990 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9800 3.7350 -2.7130 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.0980 1.1430 2.8240 H 0 0 0 0 0 1 0 0 0 0 0 0 0.3570 -0.3650 3.6010 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1960 -0.2290 2.7820 H 0 0 0 0 0 1 0 0 0 0 0 0 0.1210 -3.6140 2.2240 H 0 0 0 0 0 1 0 0 0 0 0 0 2.7960 8.0070 -0.3780 H 0 0 0 0 0 1 0 0 0 0 0 0 1 3 1 0 1 4 1 0 1 7 1 0 1 22 1 0 2 3 1 0 2 9 1 0 2 13 1 0 2 19 1 0 3 11 1 0 3 23 1 0 4 5 1 0 4 10 1 0 4 24 1 0 5 6 2 0 5 12 1 0 6 8 1 0 6 14 1 0 7 8 1 0 7 25 1 0 7 26 1 0 8 18 1 0 8 27 1 0 9 10 1 0 9 28 1 0 9 29 1 0 10 30 1 0 10 31 1 0 11 15 1 0 11 32 1 0 11 33 1 0 12 17 2 0 12 34 1 0 13 15 1 0 13 20 1 0 13 35 1 0 14 16 2 0 14 36 1 0 15 37 1 0 15 38 1 0 16 17 1 0 16 21 1 0 17 39 1 0 18 40 1 0 19 41 1 0 19 42 1 0 19 43 1 0 20 44 1 0 21 45 1 0 M END > (99) 726 > (99) 1229-24-9 > (99) 2.8099999 > (99) -0.15000001 > (99) 6a-OH-Estradiol > (99) OC1CCC2C3CC(O)c4cc(O)ccc4C3CCC12C > (99) Steroid $$$$ Norethynodrel RDKit 3D 48 51 0 0 1 0 0 0 0 0999 V2000 -0.0260 1.5190 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 -2.6130 -1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -2.0980 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 0.0010 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 2.1810 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 -0.5720 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3070 -4.1510 -1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 -4.7310 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 -2.0460 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 -0.5080 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 2.2420 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 -0.0410 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 -2.9140 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 -5.2120 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 3.6830 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 1.4790 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 -4.2840 -1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0970 4.3670 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 5.5090 -0.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 3.6300 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 -4.8490 -2.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 -2.1890 -3.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 -2.4000 0.3620 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.2720 -0.3970 0.8500 H 0 0 0 0 0 1 0 0 0 0 0 0 1.4750 -0.2140 -1.6740 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.5460 -2.4450 -0.1930 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0630 -2.3470 -1.8670 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1800 -0.0480 -2.0460 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.2070 -0.1990 -0.6350 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0420 1.6570 0.7400 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.7900 2.3170 -0.8820 H 0 0 0 0 0 1 0 0 0 0 0 0 3.3700 -0.4770 -0.0560 H 0 0 0 0 0 1 0 0 0 0 0 0 2.2270 -0.3160 1.2750 H 0 0 0 0 0 1 0 0 0 0 0 0 3.1120 -3.0200 -0.2150 H 0 0 0 0 0 1 0 0 0 0 0 0 2.9640 -2.4480 -1.8800 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1280 -5.6370 1.6260 H 0 0 0 0 0 1 0 0 0 0 0 0 1.8650 4.0620 -0.6310 H 0 0 0 0 0 1 0 0 0 0 0 0 1.7170 3.9660 1.1440 H 0 0 0 0 0 1 0 0 0 0 0 0 3.1080 1.8620 0.9180 H 0 0 0 0 0 1 0 0 0 0 0 0 3.0090 1.7290 -0.8370 H 0 0 0 0 0 1 0 0 0 0 0 0 2.2390 -4.5430 -2.4830 H 0 0 0 0 0 1 0 0 0 0 0 0 2.1980 -5.0710 -0.8080 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.0910 3.5770 1.8160 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1810 4.1860 0.5590 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.0700 -5.7950 -2.4600 H 0 0 0 0 0 1 0 0 0 0 0 0 1.2520 -2.5730 -3.5250 H 0 0 0 0 0 1 0 0 0 0 0 0 0.3310 -1.1060 -3.2520 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.4950 -2.5710 -3.7480 H 0 0 0 0 0 1 0 0 0 0 0 0 1 4 1 0 1 5 2 0 1 11 1 0 2 3 1 0 2 7 1 0 2 9 1 0 2 22 1 0 3 6 1 0 3 13 1 0 3 23 1 0 4 6 1 0 4 10 1 0 4 24 1 0 5 15 1 0 5 16 1 0 6 12 1 0 6 25 1 0 7 8 1 0 7 17 1 0 7 21 1 0 8 14 3 0 9 10 1 0 9 26 1 0 9 27 1 0 10 28 1 0 10 29 1 0 11 20 1 0 11 30 1 0 11 31 1 0 12 16 1 0 12 32 1 0 12 33 1 0 13 17 1 0 13 34 1 0 13 35 1 0 14 36 1 0 15 18 1 0 15 37 1 0 15 38 1 0 16 39 1 0 16 40 1 0 17 41 1 0 17 42 1 0 18 19 2 0 18 20 1 0 20 43 1 0 20 44 1 0 21 45 1 0 22 46 1 0 22 47 1 0 22 48 1 0 M END > (100) 727 > (100) 68-23-5 > (100) 3.51 > (100) -0.67000002 > (100) Norethynodrel > (100) OC1(CCC2C3C(C4=C(CC(=O)CC4)CC3)CCC12C)C#C > (100) Steroid $$$$ Heptylp-hydroxybenzoate RDKit 3D 37 37 0 0 0 0 0 0 0 0999 V2000 0.1170 1.5470 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0160 0.0640 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 2.1490 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 -0.6810 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 -0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 2.1080 0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 -2.7250 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 -2.0760 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 -2.0020 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 -4.0890 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 3.5430 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5760 4.0100 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6940 7.9820 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 7.5200 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6780 5.5330 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1370 5.9940 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7970 9.4990 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 -0.1800 -0.0180 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1540 -0.0520 0.0100 H 0 0 0 0 0 1 0 0 0 0 0 0 2.0780 -2.6540 -0.0360 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.2250 -2.5020 -0.0080 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9880 -4.4050 -0.0300 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.6140 3.9150 -0.8720 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.6040 3.9040 0.9190 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.0860 3.5880 0.9090 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.0940 3.6000 -0.8410 H 0 0 0 0 0 1 0 0 0 0 0 0 -6.2040 7.5830 0.9590 H 0 0 0 0 0 1 0 0 0 0 0 0 -6.2160 7.5910 -0.8050 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.7190 7.9170 0.9450 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.7300 7.9270 -0.8200 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1700 5.9410 -0.8370 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1620 5.9300 0.9280 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.6530 5.5970 -0.8280 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.6450 5.5870 0.9370 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.3130 9.9210 0.9690 H 0 0 0 0 0 1 0 0 0 0 0 0 -6.8480 9.8080 0.0900 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.3240 9.9290 -0.8060 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 6 1 0 2 4 2 0 2 5 1 0 4 8 1 0 4 18 1 0 5 9 2 0 5 19 1 0 6 11 1 0 7 8 2 0 7 9 1 0 7 10 1 0 8 20 1 0 9 21 1 0 10 22 1 0 11 12 1 0 11 23 1 0 11 24 1 0 12 15 1 0 12 25 1 0 12 26 1 0 13 14 1 0 13 17 1 0 13 27 1 0 13 28 1 0 14 16 1 0 14 29 1 0 14 30 1 0 15 16 1 0 15 31 1 0 15 32 1 0 16 33 1 0 16 34 1 0 17 35 1 0 17 36 1 0 17 37 1 0 M END > (101) 735 > (101) 1085-12-7 > (101) 4.8299999 > (101) 4.9400001 > (101) -2.0899999 > (101) Heptylp-hydroxybenzoate > (101) Oc1ccc(cc1)C(OCCCCCCC)=O > (101) Phenol $$$$ 2-Ethylhexyl-4-hydroxybenzoate RDKit 3D 40 40 0 0 1 0 0 0 0 0999 V2000 0.6580 0.8430 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -0.5400 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 1.7480 0.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 1.0990 0.4210 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2970 -1.6040 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5760 -0.8090 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 -3.1730 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 3.1210 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 -2.9200 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 -2.1280 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 -4.4750 0.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 4.0310 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 3.6710 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 5.5260 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 7.4790 1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 5.9620 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5610 4.4070 -1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 7.9160 2.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -1.4150 0.5640 H 0 0 0 0 0 1 0 0 0 0 0 0 3.3000 -0.0030 0.1870 H 0 0 0 0 0 1 0 0 0 0 0 0 0.7210 3.3300 1.1730 H 0 0 0 0 0 1 0 0 0 0 0 0 0.5520 3.2740 -0.6070 H 0 0 0 0 0 1 0 0 0 0 0 0 0.0600 -3.7460 0.5990 H 0 0 0 0 0 1 0 0 0 0 0 0 4.1050 -2.3170 0.2220 H 0 0 0 0 0 1 0 0 0 0 0 0 3.5000 -4.5020 0.3610 H 0 0 0 0 0 1 0 0 0 0 0 0 3.1510 3.8230 0.9230 H 0 0 0 0 0 1 0 0 0 0 0 0 2.6050 3.8680 -2.0900 H 0 0 0 0 0 1 0 0 0 0 0 0 3.4610 2.5970 -1.2270 H 0 0 0 0 0 1 0 0 0 0 0 0 1.4560 5.7610 -0.7510 H 0 0 0 0 0 1 0 0 0 0 0 0 2.9990 6.1330 0.0090 H 0 0 0 0 0 1 0 0 0 0 0 0 0.6110 7.8040 0.5640 H 0 0 0 0 0 1 0 0 0 0 0 0 2.1620 7.9810 1.3890 H 0 0 0 0 0 1 0 0 0 0 0 0 1.9670 5.6440 2.2690 H 0 0 0 0 0 1 0 0 0 0 0 0 0.3990 5.4820 1.4680 H 0 0 0 0 0 1 0 0 0 0 0 0 4.4100 5.4750 -1.5690 H 0 0 0 0 0 1 0 0 0 0 0 0 5.1070 4.0030 -2.2440 H 0 0 0 0 0 1 0 0 0 0 0 0 5.1930 4.2910 -0.4990 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.5260 7.4580 2.7670 H 0 0 0 0 0 1 0 0 0 0 0 0 0.3400 9.0030 2.7110 H 0 0 0 0 0 1 0 0 0 0 0 0 1.0340 7.6330 3.5960 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 2 0 2 5 2 0 2 6 1 0 3 8 1 0 5 9 1 0 5 19 1 0 6 10 2 0 6 20 1 0 7 9 2 0 7 10 1 0 7 11 1 0 8 12 1 0 8 21 1 0 8 22 1 0 9 23 1 0 10 24 1 0 11 25 1 0 12 13 1 0 12 14 1 0 12 26 1 0 13 17 1 0 13 27 1 0 13 28 1 0 14 16 1 0 14 29 1 0 14 30 1 0 15 16 1 0 15 18 1 0 15 31 1 0 15 32 1 0 16 33 1 0 16 34 1 0 17 35 1 0 17 36 1 0 17 37 1 0 18 38 1 0 18 39 1 0 18 40 1 0 M END > (102) 737 > (102) 5153-25-3 > (102) 5.3600001 > (102) -1.74 > (102) 2-Ethylhexyl-4-hydroxybenzoate > (102) Oc1ccc(cc1)C(OCC(CCCC)CC)=O > (102) Phenol $$$$ Benzyl4-hydroxybenzoate RDKit 3D 29 30 0 0 0 0 0 0 0 0999 V2000 -0.1270 1.3940 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 0.0480 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 2.0680 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 1.9930 -0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 3.4690 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 1.3520 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 3.4250 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 4.1470 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6260 2.0330 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8040 4.1280 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 -0.6860 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8790 -2.1570 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -2.9800 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 -4.3430 1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 -4.8970 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 -4.0890 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 -2.7260 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 4.0410 -0.0350 H 0 0 0 0 0 1 0 0 0 0 0 0 2.4120 0.2650 0.0160 H 0 0 0 0 0 1 0 0 0 0 0 0 2.4690 5.2330 -0.0280 H 0 0 0 0 0 1 0 0 0 0 0 0 4.5500 1.4640 0.0210 H 0 0 0 0 0 1 0 0 0 0 0 0 5.5440 3.4990 0.0100 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.7820 -0.4460 -0.9040 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.7930 -0.4190 0.8810 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.8380 -2.5660 1.8980 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3050 -4.9740 1.8750 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.0450 -5.9580 -0.0210 H 0 0 0 0 0 1 0 0 0 0 0 0 0.6840 -4.5200 -1.9060 H 0 0 0 0 0 1 0 0 0 0 0 0 0.1600 -2.1040 -1.8990 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 2 0 2 11 1 0 3 5 2 0 3 6 1 0 5 8 1 0 5 18 1 0 6 9 2 0 6 19 1 0 7 8 2 0 7 9 1 0 7 10 1 0 8 20 1 0 9 21 1 0 10 22 1 0 11 12 1 0 11 23 1 0 11 24 1 0 12 13 2 0 12 17 1 0 13 14 1 0 13 25 1 0 14 15 2 0 14 26 1 0 15 16 1 0 15 27 1 0 16 17 2 0 16 28 1 0 17 29 1 0 M END > (103) 741 > (103) 94-18-8 > (103) 3.5599999 > (103) 3.7 > (103) -2.54 > (103) Benzyl4-hydroxybenzoate > (103) Oc1ccc(cc1)C(OCc1ccccc1)=O > (103) Phenol $$$$ Ethyl4-hydroxybenzoate RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 0.0510 1.5290 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 0.0440 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 2.1640 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -0.6620 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 -0.6640 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 2.0510 0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -2.7460 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 -2.0580 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 -2.0620 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 -4.1100 -0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 3.4840 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7060 3.9070 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 -0.1300 -0.0230 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1690 -0.1420 0.0190 H 0 0 0 0 0 1 0 0 0 0 0 0 2.1450 -2.6050 -0.0320 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1610 -2.5930 0.0110 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.8620 -4.4550 -0.0080 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.7560 3.8760 -0.8690 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.7470 3.8650 0.9230 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.2270 3.5150 -0.8430 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.7960 4.9960 0.0450 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.2190 3.5020 0.9160 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 6 1 0 2 4 2 0 2 5 1 0 4 8 1 0 4 13 1 0 5 9 2 0 5 14 1 0 6 11 1 0 7 8 2 0 7 9 1 0 7 10 1 0 8 15 1 0 9 16 1 0 10 17 1 0 11 12 1 0 11 18 1 0 11 19 1 0 12 20 1 0 12 21 1 0 12 22 1 0 M END > (104) 743 > (104) 120-47-8 > (104) 2.47 > (104) 2.49 > (104) -3.22 > (104) Ethyl4-hydroxybenzoate > (104) Oc1ccc(cc1)C(OCC)=O > (104) Phenol $$$$ Methyl4-hydroxybenzoate RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 0.0350 1.5140 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 0.0280 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 2.1550 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 -0.6700 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -0.6880 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 2.0290 0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 -2.7630 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 -2.0660 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 -2.0860 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0670 -4.1260 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 3.4570 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -0.1320 -0.0190 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1740 -0.1730 0.0270 H 0 0 0 0 0 1 0 0 0 0 0 0 2.1570 -2.6070 -0.0290 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1490 -2.6240 0.0160 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.8380 -4.4770 -0.0060 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.3220 3.7580 0.0310 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.7990 3.8600 -0.8750 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.7910 3.8540 0.9260 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 6 1 0 2 4 2 0 2 5 1 0 4 8 1 0 4 12 1 0 5 9 2 0 5 13 1 0 6 11 1 0 7 8 2 0 7 9 1 0 7 10 1 0 8 14 1 0 9 15 1 0 10 16 1 0 11 17 1 0 11 18 1 0 11 19 1 0 M END > (105) 744 > (105) 99-76-3 > (105) 1.96 > (105) 2 > (105) -3.4400001 > (105) Methyl4-hydroxybenzoate > (105) Oc1ccc(cc1)C(OC)=O > (105) Phenol $$$$ Prunetin RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 0.0030 1.4770 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 0.0150 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 2.1680 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 -0.6450 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 1.3870 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 -0.7110 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 0.0170 -0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 -2.0340 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 -2.1000 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 3.6330 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 2.0490 -0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -2.7690 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3610 4.2170 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 4.4730 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 -0.0960 -0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 6.4180 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 5.6060 -1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 5.8640 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2040 -4.1220 0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8110 7.7700 -0.7750 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9740 -4.9180 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4110 1.7630 -0.1030 H 0 0 0 0 0 1 0 0 0 0 0 0 2.1820 -2.5540 0.1430 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1200 -2.6250 -0.2390 H 0 0 0 0 0 1 0 0 0 0 0 0 2.9890 3.5980 -1.9830 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.0830 4.0520 1.0250 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.2260 0.8760 -0.5540 H 0 0 0 0 0 1 0 0 0 0 0 0 3.1830 6.0510 -2.1320 H 0 0 0 0 0 1 0 0 0 0 0 0 0.1170 6.4880 0.8570 H 0 0 0 0 0 1 0 0 0 0 0 0 1.1640 8.2020 -0.1930 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.6760 -5.9650 0.1540 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.4750 -4.8160 -0.9270 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.6530 -4.6750 0.8660 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 11 2 0 2 4 2 0 2 6 1 0 3 5 2 0 3 10 1 0 4 7 1 0 4 8 1 0 5 7 1 0 5 22 1 0 6 9 2 0 6 15 1 0 8 12 2 0 8 23 1 0 9 12 1 0 9 24 1 0 10 13 2 0 10 14 1 0 12 19 1 0 13 17 1 0 13 25 1 0 14 18 2 0 14 26 1 0 15 27 1 0 16 17 2 0 16 18 1 0 16 20 1 0 17 28 1 0 18 29 1 0 19 21 1 0 20 30 1 0 21 31 1 0 21 32 1 0 21 33 1 0 M END > (106) 745 > (106) 552-59-0 > (106) 3.4100001 > (106) -2.74 > (106) Prunetin > (106) O1C=C(C(=O)c2c1cc(OC)cc2O)c1ccc(O)cc1 > (106) Phyto $$$$ Chalcone RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 -0.0620 1.4800 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 0.0150 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 2.2480 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 -0.5480 -0.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 -0.7740 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 3.6980 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 -2.1170 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 -0.2310 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3050 4.2750 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 4.5340 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2650 -2.9020 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 -1.0220 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 5.9120 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 5.6530 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 6.4700 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5310 -2.3540 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 1.8850 0.5210 H 0 0 0 0 0 1 0 0 0 0 0 0 1.8590 1.8010 -0.7860 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.1430 -2.5560 0.4880 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.6590 0.7930 -0.5930 H 0 0 0 0 0 1 0 0 0 0 0 0 3.1970 3.6550 0.2430 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.0460 4.1300 -0.4150 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.1630 -3.9420 0.8240 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.6490 -0.6010 -0.2340 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.8220 6.5490 -0.0440 H 0 0 0 0 0 1 0 0 0 0 0 0 3.4000 6.0860 0.5950 H 0 0 0 0 0 1 0 0 0 0 0 0 1.3950 7.5410 0.4610 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.4170 -2.9660 0.4720 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 17 1 0 2 4 2 0 2 5 1 0 3 6 1 0 3 18 1 0 5 7 2 0 5 8 1 0 6 9 2 0 6 10 1 0 7 11 1 0 7 19 1 0 8 12 2 0 8 20 1 0 9 14 1 0 9 21 1 0 10 13 2 0 10 22 1 0 11 16 2 0 11 23 1 0 12 16 1 0 12 24 1 0 13 15 1 0 13 25 1 0 14 15 2 0 14 26 1 0 15 27 1 0 16 28 1 0 M END > (107) 747 > (107) 94-41-7 > (107) 3.0799999 > (107) 3.6600001 > (107) -2.8199999 > (107) Chalcone > (107) O=C(C=Cc1ccccc1)c1ccccc1 > (107) Phyto $$$$ b-Zearalanol RDKit 3D 49 50 0 0 1 0 0 0 0 0999 V2000 -0.0560 1.3300 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1190 2.0300 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 1.3290 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2280 -0.0580 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 -0.7830 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1070 -0.0660 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 -0.7660 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 -0.3830 0.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6900 -0.8360 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8510 -2.3260 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8810 -2.5670 2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 -4.0610 2.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 -4.5150 2.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 -4.2230 2.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 -4.6240 2.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -4.2620 1.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4880 -2.7530 1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 -2.2920 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 -1.5710 -1.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 -5.9170 3.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 2.0470 0.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 2.0090 -0.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 -0.4800 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 3.1080 -0.1860 H 0 0 0 0 0 1 0 0 0 0 0 0 3.1330 -0.5880 0.7450 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.2850 -0.2530 0.8810 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.0380 -2.9090 0.0580 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.7910 -2.7030 0.0810 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.8230 -2.1570 2.4060 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.0800 -2.0140 2.5230 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.0600 -4.6790 1.4880 H 0 0 0 0 0 1 0 0 0 0 0 0 -4.6200 -4.2860 3.0870 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.3710 -4.0170 3.9540 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.2440 -3.1560 1.8760 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.3580 -4.7680 1.1560 H 0 0 0 0 0 1 0 0 0 0 0 0 0.0430 -5.7060 2.9630 H 0 0 0 0 0 1 0 0 0 0 0 0 0.0990 -4.1470 3.7740 H 0 0 0 0 0 1 0 0 0 0 0 0 1.2890 -4.7930 1.0220 H 0 0 0 0 0 1 0 0 0 0 0 0 2.1550 -4.6420 2.5420 H 0 0 0 0 0 1 0 0 0 0 0 0 2.5520 -2.5290 1.9160 H 0 0 0 0 0 1 0 0 0 0 0 0 0.9500 -2.1860 2.5440 H 0 0 0 0 0 1 0 0 0 0 0 0 1.7740 -2.6950 -0.3730 H 0 0 0 0 0 1 0 0 0 0 0 0 0.1020 -2.7280 0.1220 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.6620 -6.3680 2.3870 H 0 0 0 0 0 1 0 0 0 0 0 0 4.1070 1.4400 0.7940 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9490 2.9560 -0.8420 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.7880 -1.1090 -2.0030 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.9850 0.5600 -1.4690 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.3080 -0.6100 -1.2620 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 24 1 0 3 4 2 0 3 21 1 0 4 5 1 0 4 25 1 0 5 6 2 0 5 18 1 0 6 7 1 0 7 8 1 0 7 19 2 0 8 9 1 0 9 10 1 0 9 23 1 0 9 26 1 0 10 11 1 0 10 27 1 0 10 28 1 0 11 12 1 0 11 29 1 0 11 30 1 0 12 13 1 0 12 31 1 0 12 32 1 0 13 14 1 0 13 20 1 0 13 33 1 0 14 15 1 0 14 34 1 0 14 35 1 0 15 16 1 0 15 36 1 0 15 37 1 0 16 17 1 0 16 38 1 0 16 39 1 0 17 18 1 0 17 40 1 0 17 41 1 0 18 42 1 0 18 43 1 0 20 44 1 0 21 45 1 0 22 46 1 0 23 47 1 0 23 48 1 0 23 49 1 0 M END > (108) 749 > (108) 42422-68-4 > (108) 5.3699999 > (108) -0.19 > (108) b-Zearalanol > (108) O1C(CCCC(O)CCCCCc2c(C1=O)c(O)cc(O)c2)C > (108) Phyto $$$$ b-Zearalenol RDKit 3D 47 48 0 0 1 0 0 0 0 0999 V2000 -0.0610 1.1700 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 -0.1320 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9670 -0.7010 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 0.0060 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2730 1.3130 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 1.8920 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 3.2680 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 4.0840 0.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 5.5040 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 5.8330 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7670 7.2830 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 7.5270 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2270 6.6810 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 5.3150 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9520 4.2820 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7800 2.8400 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 2.3280 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 1.9670 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 3.5810 -1.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4670 7.3820 -0.4270 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 -1.9690 1.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 1.7500 -0.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 6.2180 1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 -0.6920 0.1770 H 0 0 0 0 0 1 0 0 0 0 0 0 3.0170 -0.4770 1.4430 H 0 0 0 0 0 1 0 0 0 0 0 0 0.6360 5.7530 -0.9120 H 0 0 0 0 0 1 0 0 0 0 0 0 2.5620 5.5140 1.4760 H 0 0 0 0 0 1 0 0 0 0 0 0 2.9480 5.2050 -0.2060 H 0 0 0 0 0 1 0 0 0 0 0 0 2.5530 7.5900 -0.7750 H 0 0 0 0 0 1 0 0 0 0 0 0 2.1790 7.9360 0.9100 H 0 0 0 0 0 1 0 0 0 0 0 0 4.4560 7.3590 1.6220 H 0 0 0 0 0 1 0 0 0 0 0 0 4.4610 8.5920 0.3850 H 0 0 0 0 0 1 0 0 0 0 0 0 4.8150 6.5640 -1.3020 H 0 0 0 0 0 1 0 0 0 0 0 0 6.3760 5.4160 1.0510 H 0 0 0 0 0 1 0 0 0 0 0 0 4.7070 4.9300 0.9130 H 0 0 0 0 0 1 0 0 0 0 0 0 5.3720 4.4220 -1.6470 H 0 0 0 0 0 1 0 0 0 0 0 0 7.0040 4.4490 -0.9890 H 0 0 0 0 0 1 0 0 0 0 0 0 6.1300 2.7480 0.8020 H 0 0 0 0 0 1 0 0 0 0 0 0 6.4240 2.1880 -0.8370 H 0 0 0 0 0 1 0 0 0 0 0 0 4.0170 2.1980 -1.4070 H 0 0 0 0 0 1 0 0 0 0 0 0 3.9370 2.0570 1.6670 H 0 0 0 0 0 1 0 0 0 0 0 0 6.2830 8.2130 -0.8980 H 0 0 0 0 0 1 0 0 0 0 0 0 0.0560 -2.3520 1.2180 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.8940 1.1240 -0.8310 H 0 0 0 0 0 1 0 0 0 0 0 0 0.1130 5.9990 2.1000 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1240 5.8670 0.8600 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.0810 7.3010 0.9030 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 6 1 0 1 22 1 0 2 3 1 0 2 24 1 0 3 4 2 0 3 21 1 0 4 5 1 0 4 25 1 0 5 6 2 0 5 18 1 0 6 7 1 0 7 8 1 0 7 19 2 0 8 9 1 0 9 10 1 0 9 23 1 0 9 26 1 0 10 11 1 0 10 27 1 0 10 28 1 0 11 12 1 0 11 29 1 0 11 30 1 0 12 13 1 0 12 31 1 0 12 32 1 0 13 14 1 0 13 20 1 0 13 33 1 0 14 15 1 0 14 34 1 0 14 35 1 0 15 16 1 0 15 36 1 0 15 37 1 0 16 17 1 0 16 38 1 0 16 39 1 0 17 18 2 0 17 40 1 0 18 41 1 0 20 42 1 0 21 43 1 0 22 44 1 0 23 45 1 0 23 46 1 0 23 47 1 0 M END > (109) 750 > (109) 71030-11-0 > (109) 4.0900002 > (109) -0.69 > (109) b-Zearalenol > (109) O1C(CCCC(O)CCCC=Cc2c(C1=O)c(O)cc(O)c2)C > (109) Phyto $$$$ p-Cumylphenol RDKit 3D 32 33 0 0 0 0 0 0 0 0999 V2000 -0.0430 1.5220 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 -0.0250 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 2.0720 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 -0.7790 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 -0.7290 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 -2.8370 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 -2.1240 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 -2.1770 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 -4.1980 -0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 1.9410 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 2.1620 1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 2.9550 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 1.6810 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 2.1440 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 3.4180 -1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0350 3.0120 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 -0.2990 1.9670 H 0 0 0 0 0 1 0 0 0 0 0 0 0.9700 -0.1900 -1.8740 H 0 0 0 0 0 1 0 0 0 0 0 0 1.0370 -2.6480 -1.8830 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9480 -2.7270 1.9320 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.2520 -4.5560 0.7920 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.7130 1.6150 -2.0800 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.1690 3.0290 -1.1210 H 0 0 0 0 0 1 0 0 0 0 0 0 -2.0300 1.5030 -0.9120 H 0 0 0 0 0 1 0 0 0 0 0 0 0.0000 1.8580 2.2180 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.6250 1.8890 1.5210 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.5360 3.2570 1.2870 H 0 0 0 0 0 1 0 0 0 0 0 0 0.9870 3.3020 -1.9270 H 0 0 0 0 0 1 0 0 0 0 0 0 2.2030 0.9960 1.5310 H 0 0 0 0 0 1 0 0 0 0 0 0 4.4980 1.8230 1.2500 H 0 0 0 0 0 1 0 0 0 0 0 0 3.2790 4.0960 -2.1790 H 0 0 0 0 0 1 0 0 0 0 0 0 5.0530 3.3710 -0.6070 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 10 1 0 1 11 1 0 2 4 2 0 2 5 1 0 3 12 2 0 3 13 1 0 4 8 1 0 4 17 1 0 5 7 2 0 5 18 1 0 6 7 1 0 6 8 2 0 6 9 1 0 7 19 1 0 8 20 1 0 9 21 1 0 10 22 1 0 10 23 1 0 10 24 1 0 11 25 1 0 11 26 1 0 11 27 1 0 12 15 1 0 12 28 1 0 13 14 2 0 13 29 1 0 14 16 1 0 14 30 1 0 15 16 2 0 15 31 1 0 16 32 1 0 M END > (110) 758 > (110) 599-64-4 > (110) 4.1199999 > (110) -2.3 > (110) p-Cumylphenol > (110) Oc1ccc(cc1)C(C)(C)c1ccccc1 > (110) DDT $$$$ 3,6,4'-Trihydroxyflavone RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 -0.0170 1.3440 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 0.0580 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 2.0560 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 -0.6550 -0.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 1.2940 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2630 -0.0300 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -0.7390 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7110 1.8830 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 3.2290 0.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 -0.7810 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 2.0740 0.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 -0.7780 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 -1.5120 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7910 1.1260 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6350 -2.3040 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 -0.2020 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 -2.2900 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3320 -1.5540 1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0140 1.7290 -0.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7590 -3.0750 -0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8580 2.9170 0.2380 H 0 0 0 0 0 1 0 0 0 0 0 0 3.2170 -1.8160 -1.1500 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.7560 2.9680 1.0840 H 0 0 0 0 0 1 0 0 0 0 0 0 -1.9400 -0.2020 2.0650 H 0 0 0 0 0 1 0 0 0 0 0 0 -0.9840 -1.5110 -1.9380 H 0 0 0 0 0 1 0 0 0 0 0 0 5.4630 -0.7970 -1.2440 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.0400 -2.8800 -1.9650 H 0 0 0 0 0 1 0 0 0 0 0 0 -3.9790 -1.5600 2.0220 H 0 0 0 0 0 1 0 0 0 0 0 0 6.6680 1.0950 -0.8800 H 0 0 0 0 0 1 0 0 0 0 0 0 -5.2530 -2.9670 0.7860 H 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 11 1 0 2 4 1 0 2 7 1 0 3 5 1 0 3 9 2 0 4 6 1 0 5 6 2 0 5 8 1 0 6 10 1 0 7 12 2 0 7 13 1 0 8 14 2 0 8 21 1 0 10 16 2 0 10 22 1 0 11 23 1 0 12 18 1 0 12 24 1 0 13 17 2 0 13 25 1 0 14 16 1 0 14 19 1 0 15 17 1 0 15 18 2 0 15 20 1 0 16 26 1 0 17 27 1 0 18 28 1 0 19 29 1 0 20 30 1 0 M END > (111) 791 > (111) 1.66 > (111) -0.34999999 > (111) 3,6,4'-Trihydroxyflavone > (111) O1c2c(cc(O)cc2)C(=O)C(O)=C1c1ccc(O)cc1 > (111) Phyto $$$$