Molecule-1 Caco-2 3D 52 52 0 0 1 0 0 0 0 0 1 V2000 8.3930 1.2970 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9200 1.2450 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0340 0.8940 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1620 2.3370 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1020 0.4800 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5880 0.5400 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3470 -0.5620 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1920 1.0220 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7200 0.9670 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9520 2.0660 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 0.2270 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 0.4010 -0.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1970 1.0810 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7270 -0.5240 1.7200 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 -0.1680 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -1.1920 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7400 -1.6100 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 -1.7130 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 -1.1660 -0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 -0.2150 -1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 0.1420 -2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 0.2940 -1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 1.0480 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3800 -2.7630 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 -3.1640 1.9290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 -3.4530 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 -3.8910 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 -4.2600 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 -2.7480 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 -1.6160 -1.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 -0.5780 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 0.3300 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0340 -0.3480 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5420 -1.0500 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 0.0370 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3020 0.9520 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5520 -0.3040 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6360 -1.3900 -2.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4660 -0.6040 -3.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6710 0.2620 0.6210 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8650 0.5960 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7350 1.2400 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6870 0.9030 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8860 1.3080 2.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7100 1.9770 2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1030 0.3140 2.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9680 1.6840 2.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4040 2.6430 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1090 3.3630 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3920 2.9290 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4900 2.6840 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7670 -1.9410 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 15 22 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 24 26 1 0 0 0 0 24 25 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 52 1 0 0 0 0 34 35 1 0 0 0 0 34 38 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 40 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 48 1 0 0 0 0 42 44 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 44 45 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 48 49 1 0 0 0 0 M END > acebutolol > -5.83 > -0.09 > 4.63781 > 82.88 > 0.307692 $$$$ Molecule-1 Caco-2 3D 61 62 0 0 1 0 0 0 0 0 1 V2000 8.9330 -16.1790 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1840 -15.2990 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1290 -15.7240 -1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3770 -14.8470 -1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3160 -14.9800 -0.7370 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5320 -14.0690 -2.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4920 -14.2810 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3130 -14.7650 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5280 -14.1280 0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9220 -12.9850 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0740 -12.4660 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8660 -13.1040 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3120 -14.6480 1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3550 -14.0970 2.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8930 -15.9110 2.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0860 -12.3150 0.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0560 -12.7690 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3980 -12.1030 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4670 -12.6630 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2340 -10.7010 -0.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8040 -12.1480 -0.7670 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8240 -12.5960 -1.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1520 -11.9060 -1.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0280 -14.1180 -1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2740 -15.8610 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2130 -17.2210 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4030 -16.0860 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8880 -14.2600 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6940 -15.3920 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4300 -16.7620 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6040 -15.6480 -2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1090 -15.7310 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9820 -15.6470 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3510 -11.5640 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2430 -12.6450 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9360 -15.7510 3.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6390 -16.1500 3.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8190 -16.7530 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1770 -13.8520 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7680 -12.5130 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6510 -12.3580 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4570 -13.7490 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2230 -12.3720 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7570 -11.1510 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5270 -12.2980 -2.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 25.9110 -12.1950 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4860 -12.1900 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0250 -10.8230 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8950 -14.3850 -2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1640 -14.6400 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1980 -14.4450 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9770 -9.7920 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5870 -10.0560 1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3390 -8.8900 2.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3400 -8.8580 3.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4540 -7.9640 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0620 -10.6820 2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1140 -10.0680 1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6510 -9.8400 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5570 -10.7400 2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1440 -8.7080 -0.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 26 1 0 0 0 0 1 25 1 0 0 0 0 1 2 1 0 0 0 0 2 29 1 0 0 0 0 2 28 1 0 0 0 0 2 3 1 0 0 0 0 3 31 1 0 0 0 0 3 30 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 32 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 33 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 34 1 0 0 0 0 11 12 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 37 1 0 0 0 0 15 36 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 17 40 1 0 0 0 0 17 39 1 0 0 0 0 17 18 1 0 0 0 0 18 41 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 43 1 0 0 0 0 19 42 1 0 0 0 0 19 21 1 0 0 0 0 20 52 1 0 0 0 0 21 44 1 0 0 0 0 21 22 1 0 0 0 0 22 45 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 47 1 0 0 0 0 23 46 1 0 0 0 0 23 48 1 0 0 0 0 24 50 1 0 0 0 0 24 49 1 0 0 0 0 24 51 1 0 0 0 0 52 53 1 0 0 0 0 52 61 2 0 0 0 0 53 57 1 0 0 0 0 53 54 1 0 0 0 0 53 58 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 54 58 1 0 0 0 0 58 60 1 0 0 0 0 58 59 1 0 0 0 0 M END > acebutolol_ester > -4.61 > 1.59 > 5.11736 > 77.08 > 0.290323 $$$$ Molecule-1 Caco-2 3D 34 35 0 0 0 0 0 0 0 0 1 V2000 4.0820 -0.6340 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0230 -0.3390 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 -1.5420 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0440 -1.9580 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9140 -1.8770 1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 -2.5550 2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -1.3640 1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 -1.7010 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 -0.5100 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -0.0460 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -0.2780 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -0.4180 0.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 0.0300 -1.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9170 -0.5930 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.2420 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2810 -0.0240 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1320 0.5910 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4870 -1.0960 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4740 -1.2790 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 -1.9260 -1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5770 -2.7540 -2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 -1.6840 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3240 -2.3430 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8420 1.3540 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 1.0710 -1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 2.0440 -1.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 1.1630 -2.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 2.7880 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 3.5160 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 2.1430 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 3.3170 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 2.1150 1.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7150 2.8780 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 1.6700 1.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 14 22 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 24 32 1 0 0 0 0 24 34 2 0 0 0 0 25 27 2 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 33 1 0 0 0 0 M END > acetylsalicylic_acid > -5.06 > -2.25 > 3.40725 > 79.38 > 0.228571 $$$$ Molecule-1 Caco-2 3D 27 28 0 0 0 0 0 0 0 0 1 V2000 -1.4150 -0.2210 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 -1.3310 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 -0.6610 0.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8690 1.0540 0.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -2.4810 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 -1.1660 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 -2.0310 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 -2.6840 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 0.1960 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 0.5910 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 1.0340 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 1.2490 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 0.1730 -0.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0540 0.3240 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4650 -2.0560 -0.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 -0.5260 0.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7160 2.5110 0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7020 2.7160 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1390 3.3350 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 -0.7990 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 -1.1930 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -1.5590 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 0.4500 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 1.2080 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 0.8610 0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 0.1130 -0.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8420 0.8920 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 12 2 0 0 0 0 5 7 2 0 0 0 0 6 13 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > acyclovir > -6.15 > -1.8 > 3.37176 > 120.63 > 0.214286 $$$$ Molecule-1 Caco-2 3D 41 41 0 0 1 0 0 0 0 0 1 V2000 -2.7690 2.9330 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 3.9850 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0170 2.4190 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7620 3.0680 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 1.0600 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2760 0.6750 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 0.2040 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 0.6990 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 2.0810 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 2.5070 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 -0.1360 -1.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 -0.1480 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 -0.4430 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 0.8290 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 -1.1620 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 -1.1650 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 -1.2140 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 -2.0530 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 -0.8770 -2.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 -1.5360 -2.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 0.0480 -0.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 0.7880 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3480 0.1050 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9350 -0.8070 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 -1.2560 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0810 -1.6920 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7410 -1.3130 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5090 -2.0260 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 -2.0220 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4850 -2.7140 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3260 -3.2080 1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3710 -2.7350 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2160 1.2890 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1020 1.3580 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5370 1.1300 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6600 2.2280 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 0.2780 1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8550 0.5230 2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 1.0900 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5450 -0.6390 2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 -2.1540 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 9 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 25 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 41 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 23 33 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 M END > alprenolol > -4.62 > 1.38 > 3.684 > 38.92 > 0.268293 $$$$ Molecule-1 Caco-2 3D 50 51 0 0 1 0 0 0 0 0 1 V2000 8.4740 -7.7120 -3.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8510 -8.6900 -2.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1940 -8.8170 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1600 -7.9660 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8320 -7.0290 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4570 -6.8770 -2.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7840 -6.2110 -0.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0450 -6.6050 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1450 -5.8640 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5130 -6.3750 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9950 -4.4750 -0.6930 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5970 -5.7750 -0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9250 -6.1780 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5310 -8.1270 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7280 -9.0090 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7660 -8.6650 1.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0040 -5.4050 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1720 -7.6840 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1980 -7.6030 -4.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1030 -9.3390 -2.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7070 -9.5700 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9200 -6.1180 -3.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1950 -7.6790 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1250 -6.3610 -2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0190 -6.0960 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5280 -7.4580 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6440 -6.1150 -1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5300 -4.7840 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0030 -5.9150 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7110 -7.1450 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7010 -8.5860 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7400 -9.9350 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5960 -9.3100 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7800 -7.7460 2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9900 -5.6600 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9640 -5.6540 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8460 -4.3330 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2120 -7.9100 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5460 -8.2630 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9690 -7.9830 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3920 -3.5280 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3990 -3.7580 1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8340 -2.5760 2.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4000 -2.5220 3.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1660 -1.6600 2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6320 -4.3790 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7750 -3.7610 2.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6360 -3.5440 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8870 -4.4140 3.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7220 -2.4380 -0.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 20 1 0 0 0 0 2 3 2 0 0 0 0 3 21 1 0 0 0 0 3 4 1 0 0 0 0 4 14 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 8 24 1 0 0 0 0 8 23 1 0 0 0 0 8 9 1 0 0 0 0 9 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 27 1 0 0 0 0 10 26 1 0 0 0 0 10 12 1 0 0 0 0 11 41 1 0 0 0 0 12 28 1 0 0 0 0 12 13 1 0 0 0 0 13 29 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 31 1 0 0 0 0 14 30 1 0 0 0 0 14 15 1 0 0 0 0 15 32 1 0 0 0 0 15 16 2 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 36 1 0 0 0 0 17 35 1 0 0 0 0 17 37 1 0 0 0 0 18 39 1 0 0 0 0 18 38 1 0 0 0 0 18 40 1 0 0 0 0 41 42 1 0 0 0 0 41 50 2 0 0 0 0 42 46 1 0 0 0 0 42 47 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 47 1 0 0 0 0 47 49 1 0 0 0 0 47 48 1 0 0 0 0 M END > alprenolol_ester > -4.47 > 2.78 > 3.83875 > 35.53 > 0.254902 $$$$ Molecule-1 Caco-2 3D 34 35 0 0 0 0 0 0 0 0 1 V2000 0.6130 0.1320 0.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 -0.1100 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 -0.8170 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 1.3190 0.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 0.8550 0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 1.7910 1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 -1.2950 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 -2.0060 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6070 -0.1330 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 -2.0390 0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 1.1290 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 1.9810 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 2.9810 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 2.0910 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0850 1.4070 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2140 0.6060 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8690 1.3420 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 -1.5480 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 -2.4650 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9320 -0.6560 0.2050 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 2.2550 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 1.9800 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 3.1240 0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6150 2.5140 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -0.6010 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8020 -0.7930 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2070 -1.4140 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2400 -1.7640 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0760 -0.7670 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 -2.2770 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1170 -1.5410 1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1500 -1.8880 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4590 -2.4090 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 -0.9890 2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 3 9 1 0 0 0 0 3 10 2 0 0 0 0 4 12 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 7 8 1 0 0 0 0 7 18 2 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 25 2 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 20 27 1 0 0 0 0 20 31 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 M END > aminopyrine > -4.44 > 0.63 > 2.9689 > 20.81 > 0.171429 $$$$ Molecule-1 Caco-2 3D 42 45 0 0 1 0 0 0 0 0 1 V2000 0.0590 -0.2700 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 -0.9800 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 0.1290 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 1.0040 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2710 -1.2460 -1.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 -2.0170 0.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 -1.5230 1.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 -1.1250 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9940 1.2640 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 1.5340 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9470 0.9620 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 2.2430 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 0.8100 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 0.6290 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 1.7260 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7280 -1.6020 -1.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 -1.6770 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 -1.8840 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 -0.8090 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4510 -1.7330 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0380 -0.1390 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3170 -0.3400 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 2.5120 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 3.3150 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 2.8330 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 2.2910 1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 3.3220 1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6860 1.9870 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 1.6830 2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 -0.3500 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5760 -0.1320 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8490 -0.4350 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1410 -2.7970 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 -2.8440 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0050 -2.6140 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 -3.7530 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 -2.8120 0.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 -0.2930 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 0.5060 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 1.3110 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -1.7800 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8850 3.0940 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 38 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 39 1 0 0 0 0 3 9 1 0 0 0 0 3 8 1 0 0 0 0 4 40 1 0 0 0 0 4 13 1 0 0 0 0 4 12 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 41 1 0 0 0 0 8 19 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 12 42 1 0 0 0 0 12 26 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 16 17 1 0 0 0 0 17 33 1 0 0 0 0 17 30 1 0 0 0 0 18 37 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 M END > artemisinin > -4.52 > 2.22 > 2.74596 > 54.27 > 0.0666667 $$$$ Molecule-1 Caco-2 3D 55 58 0 0 1 0 0 0 0 0 1 V2000 -1.8230 -0.3080 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 -1.0780 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 -0.0850 -1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 1.0460 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 -1.1830 -1.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -0.8000 0.9200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -0.8590 1.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3470 -1.2860 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 1.2210 -1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 1.3940 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 1.1600 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0400 1.0220 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6560 0.5580 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4120 2.0390 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 2.2820 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6060 -1.8280 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9410 -1.3730 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 -1.0830 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 -1.3180 -2.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 -2.2630 -2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 -1.2480 -3.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 -0.4950 -2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 2.4800 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 3.3140 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 2.7210 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2730 0.2450 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9700 0.8470 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3450 0.0600 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 2.2720 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 3.2210 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 2.1700 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 1.4730 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 -0.7220 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1560 -1.9550 2.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1340 -1.4360 3.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1910 -2.1810 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6050 -2.8920 2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3560 -1.2540 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 -0.3660 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2830 0.6790 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -0.6040 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 -2.4510 -0.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4660 -0.5700 0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 -0.3140 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7610 -1.6180 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 0.2950 0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6850 1.5770 1.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5340 2.0280 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7660 -0.1600 0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 -2.1570 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 -0.0300 -2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 1.2670 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 -2.1800 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4360 3.1530 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 -2.4280 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 50 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 51 1 0 0 0 0 3 9 1 0 0 0 0 3 8 1 0 0 0 0 4 52 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 53 1 0 0 0 0 8 19 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 15 54 1 0 0 0 0 15 29 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 17 55 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 38 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 38 39 1 0 0 0 0 38 42 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 46 49 2 0 0 0 0 47 48 1 0 0 0 0 M END > artesunate > -5.4 > -0.88 > 4.0216 > 102.05 > 0.155172 $$$$ Molecule-1 Caco-2 3D 41 41 0 0 1 0 0 0 0 0 1 V2000 11.7500 -5.5270 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4850 -6.7710 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4200 -4.3900 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3550 -5.5160 -0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8160 -6.7590 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8830 -4.3780 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7940 -6.8180 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5600 -5.5040 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2750 -6.7370 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0910 -5.4370 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6040 -8.0890 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7190 -5.7420 0.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8350 -6.7720 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1560 -7.9620 -0.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2640 -6.7630 0.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2470 -7.8580 0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4330 -9.1650 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 -8.9870 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9550 -10.4170 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9870 -7.6260 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9210 -3.5390 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3140 -7.6100 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3770 -3.5180 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2010 -7.4790 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9750 -7.1020 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1140 -6.5050 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3880 -4.9590 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3570 -4.9080 0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9900 -8.7990 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7560 -8.3310 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7320 -5.6860 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8040 -7.1660 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6030 -7.7040 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5690 -6.2700 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5800 -9.2860 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 -9.8000 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7990 -8.8610 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 -8.1850 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4540 -11.2220 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9300 -10.5340 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8210 -10.3070 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 20 1 0 0 0 0 2 5 2 0 0 0 0 3 21 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 22 1 0 0 0 0 5 8 1 0 0 0 0 6 23 1 0 0 0 0 6 8 2 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 26 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 14 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 32 1 0 0 0 0 14 17 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 18 37 1 0 0 0 0 18 36 1 0 0 0 0 18 38 1 0 0 0 0 19 40 1 0 0 0 0 19 39 1 0 0 0 0 19 41 1 0 0 0 0 M END > atenolol > -6.44 > -1.81 > 4.58382 > 86.82 > 0.292683 $$$$ Molecule-1 Caco-2 3D 51 52 0 0 1 0 0 0 0 0 1 V2000 -0.6060 -1.0070 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 -2.0260 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 -3.0390 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 0.3030 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 1.0930 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 -1.3520 -0.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 -1.7390 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 -2.5310 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 0.5930 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 1.6050 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 -0.5130 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 0.4370 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 -0.3260 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 -0.4260 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1540 -1.2400 0.2260 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5600 -0.1020 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 0.9610 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 -0.6580 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1360 -0.5400 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -1.1710 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5990 -0.4350 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6890 -1.4750 -1.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5910 -0.6760 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 -0.4230 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 -1.4910 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3140 0.1390 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5550 0.8240 0.7750 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8040 1.2870 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8690 -0.0550 -0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5620 0.8650 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1790 0.4210 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8880 -0.3380 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 0.1420 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9530 -1.4160 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8690 0.1650 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6410 0.3970 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7430 -0.9180 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1990 0.5140 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8720 2.3350 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9600 2.8420 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6100 2.4050 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2640 2.8270 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2590 0.1720 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1270 0.0020 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5570 0.2130 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6010 0.0660 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7720 -0.1140 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2750 1.5100 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3150 1.9750 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1490 2.1380 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9540 -2.2190 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 15 51 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 27 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 39 1 0 0 0 0 30 35 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 43 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 40 1 0 0 0 0 43 44 1 0 0 0 0 43 48 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 48 50 1 0 0 0 0 48 49 1 0 0 0 0 M END > betazolol > -4.81 > 0.28 > 5.41146 > 43.02 > 0.269231 $$$$ Molecule-1 Caco-2 3D 60 62 0 0 1 0 0 0 0 0 1 V2000 -0.0050 0.3730 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 0.7280 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0870 1.3150 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 -0.3660 -1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 -0.6270 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 0.7950 -0.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9470 0.3340 1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 0.6200 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -0.7630 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 -1.3260 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 -0.1480 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 -0.1100 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 -1.1520 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 -0.4060 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6110 0.1590 -0.4250 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1230 -0.7540 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 -0.8450 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3360 -1.7210 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5920 -0.8330 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4530 -0.8060 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6090 -0.5310 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 1.4780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 0.2800 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 0.2920 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8440 1.2620 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3570 -2.2040 -0.2790 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4860 -2.4170 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 -0.0450 0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2100 -3.1740 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0430 -3.0780 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3880 0.8740 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1310 1.8890 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4230 0.8190 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7010 -2.9640 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8630 -2.9320 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2780 -3.7890 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0680 -2.0430 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8040 -4.5920 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3890 -5.3220 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9790 -4.7380 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 -4.7520 0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7570 0.5360 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8780 0.5360 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6400 -0.4500 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2390 -0.8420 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3060 -1.0620 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9720 1.0410 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8190 1.3430 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7650 1.5650 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6760 0.0910 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9960 2.1330 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3680 3.4540 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3780 3.6110 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2470 4.1930 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 3.7550 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5490 4.8280 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7180 4.6860 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3080 5.6010 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0230 4.5050 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6940 1.6950 -1.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 15 50 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 29 38 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 42 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 39 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 47 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 47 49 1 0 0 0 0 47 48 1 0 0 0 0 51 52 1 0 0 0 0 51 60 2 0 0 0 0 52 53 1 0 0 0 0 52 57 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 54 57 1 0 0 0 0 57 59 1 0 0 0 0 57 58 1 0 0 0 0 M END > betazolol_ester > -4.52 > 0.63 > 5.64279 > 47.14 > 0.258065 $$$$ Molecule-1 Caco-2 3D 52 55 0 0 1 0 0 0 0 0 1 V2000 6.8190 -8.4830 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7650 -9.8090 1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8200 -10.5960 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8450 -9.9960 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9310 -8.5120 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9440 -7.8160 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8830 -10.8380 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2240 -10.1170 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1730 -9.8940 0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6320 -8.8800 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2620 -7.5430 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1660 -7.8090 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8130 -8.7600 -1.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8290 -6.4190 -1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4280 -5.2540 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8270 -9.0710 -3.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -7.9880 -2.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5870 -9.5890 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4850 -9.4900 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8340 -9.8890 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7940 -8.6090 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3880 -10.6070 1.7540 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8030 -7.7280 1.6590 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -10.2650 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7760 -11.5940 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 -6.8160 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1250 -11.5840 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4660 -11.2130 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7300 -10.8150 -1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8120 -9.2490 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3230 -8.6880 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9070 -6.8880 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0800 -7.1660 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6380 -6.1300 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0700 -6.5700 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2390 -4.4320 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1780 -5.0700 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6110 -5.5110 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2730 -9.6700 -3.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5590 -8.2180 -3.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0140 -9.5250 -2.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4260 -8.5650 -3.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6760 -7.7530 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6560 -7.1510 -3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9300 -10.3160 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6130 -8.7170 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3860 -10.6360 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8760 -9.9040 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8100 -7.7590 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3200 -8.4910 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9630 -10.4510 2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9950 -6.7660 1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 2 3 2 0 0 0 0 3 25 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 8 1 0 0 0 0 8 29 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 11 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 15 1 0 0 0 0 15 37 1 0 0 0 0 15 36 1 0 0 0 0 15 38 1 0 0 0 0 16 40 1 0 0 0 0 16 39 1 0 0 0 0 16 41 1 0 0 0 0 17 43 1 0 0 0 0 17 42 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 21 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 M END > bremazocine > -5.1 > 1.66 > 3.42809 > 49.56 > 0.145455 $$$$ Molecule-1 Caco-2 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 0.8160 -0.1880 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 1.0860 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 -1.3100 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 -0.1320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 1.3670 -0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 1.9950 -0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.0110 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3060 -2.4860 0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 1.2210 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 1.6140 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1210 -1.2760 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 -1.9350 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1490 -0.9170 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0010 -1.8260 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 0.3170 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 2.7680 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 2.8710 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4590 3.1240 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 3.3980 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4360 -2.1030 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9960 -3.0900 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 -2.1030 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 -1.9310 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 0.5460 0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 11 1 0 0 0 0 4 9 1 0 0 0 0 5 16 1 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 7 20 1 0 0 0 0 7 15 1 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 24 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > caffeine > -4.41 > 0.02 > 2.47365 > 45.55 > 0.12 $$$$ Molecule-1 Caco-2 3D 32 32 0 0 1 0 0 0 0 0 1 V2000 0.7930 0.3450 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 1.0270 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 1.0860 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8030 2.1540 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 -1.0460 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 -1.6300 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 1.1290 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2630 2.3020 1.6630 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0990 2.6960 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0870 0.4430 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 1.0540 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1260 -1.6910 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 -2.7610 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 -0.2070 -0.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 -0.6100 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 1.8780 -1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 1.3700 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 1.8970 -2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 -0.9550 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 -0.9270 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 3.2130 -0.9590 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 3.6600 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3960 -1.5750 -0.2230 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1860 -2.3110 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 -2.5850 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 -0.5130 1.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 -0.9240 -0.6630 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5280 -2.8140 -0.0740 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.1970 -3.5300 0.8780 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7740 -2.2990 -1.2430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9850 0.4540 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 1.6710 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 31 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 5 6 1 0 0 0 0 5 12 2 0 0 0 0 7 32 1 0 0 0 0 7 16 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 19 2 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 26 2 0 0 0 0 21 22 1 0 0 0 0 23 28 1 0 0 0 0 23 27 2 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 M CHG 1 23 1 M CHG 1 28 -1 M END > chloramphenicol > -4.69 > 1.14 > 3.75083 > 113.73 > 0.28125 $$$$ Molecule-1 Caco-2 3D 23 24 0 0 0 0 0 0 0 0 1 V2000 0.9820 0.2310 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1050 -1.1700 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2840 0.8370 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 1.9150 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 1.2150 -0.1020 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0580 -1.9600 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -3.0380 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 -1.7870 -0.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 0.0470 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 0.1540 -0.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5810 0.4750 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 1.9790 1.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 2.1020 -1.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 -1.3610 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5460 -1.1970 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3270 -1.7770 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0510 0.8510 -0.2040 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7470 -2.4020 -0.1090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 0.4650 1.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4770 0.8150 1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7340 0.9190 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7670 0.4070 -1.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 2.2800 -0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 9 2 0 0 0 0 5 10 1 0 0 0 0 5 13 2 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 8 15 2 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 17 23 2 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > chlorothiazide > -6.72 > -1.15 > 3.10589 > 138.76 > 0.0833333 $$$$ Molecule-1 Caco-2 3D 40 42 0 0 0 0 0 0 0 0 1 V2000 -1.0470 0.1590 -0.2850 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -0.4090 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 1.5230 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 -0.6200 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 -0.4470 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 -1.6870 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1530 0.0710 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 -1.5620 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -1.9180 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 2.2690 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 2.2320 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2970 1.7200 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3630 -0.3160 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1190 -0.5920 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 0.7490 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 1.4540 1.9360 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3260 -0.6340 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9650 -0.2920 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8320 -2.2450 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 3.6750 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 4.2350 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 3.6350 -1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 4.1570 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 -1.0970 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 -2.1720 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 -0.7530 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6710 -1.7870 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5790 -2.3190 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2720 -3.6740 -1.4120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 4.3590 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 5.4380 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 -0.8100 0.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9650 -1.4090 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 -0.9390 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8760 -1.2360 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8200 -2.4850 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7110 -1.4490 1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5450 -2.5230 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 -1.2890 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 -1.0110 2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 7 1 0 0 0 0 3 11 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 7 17 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 10 20 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 19 27 2 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 22 23 1 0 0 0 0 22 30 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 32 1 0 0 0 0 27 28 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 M END > chlorpromazine > -4.7 > 1.86 > 3.73912 > 4.6 > 0.142857 $$$$ Molecule-1 Caco-2 3D 33 33 0 0 0 0 0 0 0 0 1 V2000 -3.8470 -0.3550 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6110 -0.7420 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5140 0.6520 -1.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 -0.7840 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2370 -1.7560 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2650 -0.8560 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7680 0.0040 0.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5350 -0.0480 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2390 -1.7280 1.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3150 -1.4100 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0330 -1.7790 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0970 -2.7140 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6790 0.8250 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4360 1.5400 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 0.4480 -0.2110 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2830 -0.3810 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 -0.6440 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 -1.2980 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 0.4890 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 1.3720 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 0.7930 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 -0.2420 -0.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 0.3230 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 -0.4600 -0.2050 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9520 -0.0420 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0340 1.6690 0.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2880 2.1170 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9590 -1.8020 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 2.3310 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2550 3.3770 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5340 2.2780 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1460 1.8790 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8910 -3.0560 -0.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 2 9 1 0 0 0 0 2 7 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 28 33 3 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 M END > cimetidine > -5.89 > -0.36 > 4.26223 > 105.44 > 0.30303 $$$$ Molecule-1 Caco-2 3D 23 24 0 0 0 0 0 0 0 0 1 V2000 -1.1250 -0.4200 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 -1.0260 -0.7380 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 -1.8590 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2560 -1.2370 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 0.9890 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -0.5580 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 -0.6570 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3100 -1.2810 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 -2.9930 -0.2300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 1.5560 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6370 2.6290 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 2.0340 -1.3890 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 0.3900 0.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 0.8150 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 -1.1060 -0.7540 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5760 0.7350 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 1.1760 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9880 0.5320 0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 0.2310 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 1.5590 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 -0.4470 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 0.1040 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2670 -1.1670 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > clonidine > -4.59 > 0.78 > 2.78845 > 30.03 > 0.0833333 $$$$ Molecule-1 Caco-2 3D 55 58 0 0 1 0 0 0 0 0 1 V2000 0.9930 -0.1270 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2020 -1.2280 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 -0.2580 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 1.2610 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 -1.2620 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 -1.1070 1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 -1.9070 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -0.1650 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -0.3320 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 0.9080 -1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 1.8700 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 0.7610 -2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 -1.5550 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 -1.5830 -2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1450 -1.6140 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -2.4470 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 1.2430 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 2.2080 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 1.1750 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9580 1.8940 0.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 1.9470 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 0.1080 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 -2.0930 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 -2.7770 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 -2.6760 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9110 -1.2350 1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 -1.0030 2.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 -2.2670 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 0.2970 1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9840 0.2200 2.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7300 1.0480 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 0.2210 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1430 1.9730 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 -0.0580 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0550 0.4000 -2.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 -0.3900 -2.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 1.3480 -2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 0.4620 -2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 -1.0540 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0450 -1.4950 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 -0.6030 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7930 1.0890 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0360 1.2430 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6570 1.7840 1.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5900 1.4510 1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 1.2550 2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9260 2.4820 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1920 2.1310 -0.6910 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6950 0.5960 1.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0640 0.7730 2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 -0.2900 -1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -2.2030 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 -1.7660 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5420 1.9050 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9720 -0.5560 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 51 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 52 1 0 0 0 0 2 6 1 0 0 0 0 2 5 1 0 0 0 0 3 13 1 0 0 0 0 3 10 1 0 0 0 0 3 9 1 0 0 0 0 4 54 1 0 0 0 0 4 17 1 0 0 0 0 4 20 1 0 0 0 0 5 53 1 0 0 0 0 5 23 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 9 26 1 0 0 0 0 9 29 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 20 21 1 0 0 0 0 22 35 1 0 0 0 0 22 34 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 29 30 1 0 0 0 0 29 42 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 42 1 0 0 0 0 34 55 1 0 0 0 0 34 39 1 0 0 0 0 34 43 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 39 41 1 0 0 0 0 39 40 1 0 0 0 0 42 44 2 0 0 0 0 43 45 1 0 0 0 0 43 48 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 49 1 0 0 0 0 49 50 1 0 0 0 0 M END > corticosterone > -4.47 > 1.78 > 3.68192 > 75.95 > 0.103448 $$$$ Molecule-1 Caco-2 3D 42 44 0 0 0 0 0 0 0 0 1 V2000 -0.4350 0.0350 0.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 1.0140 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 -1.2230 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9080 0.3420 0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 -0.3690 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 1.3300 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 1.4010 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7320 1.8660 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 1.5750 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 -1.5430 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 -2.2890 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 -2.1750 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 0.3410 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 1.2420 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.5260 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0660 0.3660 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9730 0.7740 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 0.0500 2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 2.6250 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9170 2.9060 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 3.0920 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 3.7370 -2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 -0.8310 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9440 -1.5560 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1450 -0.5000 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 -2.7740 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 -2.9960 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 -3.5400 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4010 -4.3240 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4060 0.3490 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 1.2530 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5120 -0.5280 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 3.4840 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 4.4340 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 -3.7650 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 -4.7190 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4560 0.3420 -0.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3900 -0.4540 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7780 0.3810 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5550 0.3480 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8830 1.3030 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8940 -0.4760 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 8 2 0 0 0 0 2 7 1 0 0 0 0 3 11 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 7 16 1 0 0 0 0 7 19 2 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 10 23 1 0 0 0 0 10 26 2 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 21 22 1 0 0 0 0 21 33 2 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 26 27 1 0 0 0 0 26 35 1 0 0 0 0 28 29 1 0 0 0 0 28 35 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 37 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 40 1 0 0 0 0 M END > desipramine > -4.67 > 1.57 > 3.39919 > 13.8 > 0.113636 $$$$ Molecule-1 Caco-2 3D 57 60 0 0 1 0 0 0 0 0 1 V2000 1.3550 -0.4910 -0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 -1.2070 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 -0.5140 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 0.9370 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 -1.1770 -2.0480 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 -1.3720 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 -0.5720 1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 -1.0900 2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 0.4780 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 -0.0750 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 0.3640 -1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4210 0.2810 -2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.9240 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4110 -2.2810 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5430 -1.8910 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9960 -2.6400 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 1.1050 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1010 1.9240 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 1.4220 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 1.9380 -0.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 2.1970 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 -0.1410 -0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 -1.8250 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5870 -2.5890 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4360 -2.2440 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 -0.6850 1.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 -0.1710 2.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5090 -1.7330 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1130 0.7600 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2980 0.9710 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6270 1.1970 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1790 1.7440 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 0.0170 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7880 -0.3390 -2.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 -1.3010 -2.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 0.4510 -2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 -0.2980 -3.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 -0.5600 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9830 1.3630 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5370 1.4540 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 -0.8170 -0.9070 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 -1.6920 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9790 -0.8610 1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6890 -1.2320 2.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 0.0470 2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5910 -1.6160 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9740 2.0120 0.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 2.4180 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4890 2.7520 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0510 1.9710 1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0720 1.8520 -1.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 3.5450 0.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 3.2610 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 -2.2300 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 -2.1840 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9060 1.1960 -2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 0.0920 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 54 1 0 0 0 0 2 7 1 0 0 0 0 2 6 1 0 0 0 0 3 13 1 0 0 0 0 3 11 1 0 0 0 0 3 10 1 0 0 0 0 4 56 1 0 0 0 0 4 17 1 0 0 0 0 4 20 1 0 0 0 0 6 55 1 0 0 0 0 6 23 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 10 26 1 0 0 0 0 10 29 2 0 0 0 0 11 12 1 0 0 0 0 11 31 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 20 21 1 0 0 0 0 22 34 1 0 0 0 0 22 33 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 29 30 1 0 0 0 0 29 39 1 0 0 0 0 31 32 1 0 0 0 0 31 39 1 0 0 0 0 33 38 1 0 0 0 0 33 40 1 0 0 0 0 33 41 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 38 57 1 0 0 0 0 38 43 1 0 0 0 0 39 47 2 0 0 0 0 40 48 1 0 0 0 0 40 51 2 0 0 0 0 41 42 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 43 44 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 52 1 0 0 0 0 52 53 1 0 0 0 0 M END > dexamethasone > -4.75 > 1.89 > 3.59607 > 90.74 > 0.133333 $$$$ Molecule-1 Caco-2 3D 78 82 0 0 1 0 0 0 0 0 1 V2000 8.0260 -7.0860 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3100 -7.7150 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7410 -7.9080 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9110 -5.5200 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1620 -7.1960 -1.6180 F 0 0 0 0 0 0 0 0 0 0 0 0 10.5350 -6.9160 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4470 -9.1730 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9220 -9.4000 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 -7.3430 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5450 -7.8180 1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2330 -4.8030 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7220 -5.2750 1.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4930 -5.4400 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9450 -7.4160 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2400 -10.0600 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9180 -10.1570 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 -8.1260 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8810 -5.0830 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4790 -5.1870 1.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7810 -6.0760 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6360 -9.5700 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3610 -3.6410 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8480 -5.4540 -1.7840 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2370 -6.2120 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 -10.2930 -1.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9670 -2.8770 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3200 -3.1030 0.8710 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4660 -1.6220 -0.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2520 -7.6790 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5540 -6.9500 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0440 -5.0970 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5290 -9.1640 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2750 -9.5690 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3870 -6.3520 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7340 -8.3390 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4270 -6.8610 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3480 -8.1950 2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3050 -4.9020 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1890 -3.8320 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6570 -4.3000 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8890 -7.8130 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3350 -8.0860 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3060 -10.9290 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2670 -10.2300 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0480 -11.1440 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 -7.7150 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4510 -4.2030 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3040 -5.5750 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6720 -5.6200 2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8130 -5.7320 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7490 -5.3700 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6860 -5.3190 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2460 -6.5500 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7260 -6.8550 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7190 -3.4020 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2730 -2.7050 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3690 -0.9510 -1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5870 0.3830 -1.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4110 1.1590 -2.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8130 0.4930 -2.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6380 -0.8930 -2.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6630 1.1800 -3.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2840 0.4450 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7690 -1.6780 -1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1630 -0.8540 -3.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9040 -1.5280 -2.9300 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6840 -2.9940 -2.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2450 -1.7110 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8930 -0.8810 -2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1820 -3.5500 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7610 -2.4550 -3.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5220 0.6850 -3.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5200 2.5830 -1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9300 1.2030 -3.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2830 3.4090 -2.4270 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6020 2.9690 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9620 2.5390 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3520 4.3150 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 29 1 0 0 0 0 2 7 1 0 0 0 0 2 6 1 0 0 0 0 3 10 1 0 0 0 0 3 9 1 0 0 0 0 3 8 1 0 0 0 0 4 31 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 6 30 1 0 0 0 0 6 14 1 0 0 0 0 6 13 1 0 0 0 0 7 33 1 0 0 0 0 7 32 1 0 0 0 0 7 15 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 9 34 1 0 0 0 0 9 17 2 0 0 0 0 10 36 1 0 0 0 0 10 35 1 0 0 0 0 10 37 1 0 0 0 0 11 39 1 0 0 0 0 11 38 1 0 0 0 0 11 13 1 0 0 0 0 12 40 1 0 0 0 0 13 19 1 0 0 0 0 13 18 1 0 0 0 0 14 42 1 0 0 0 0 14 41 1 0 0 0 0 14 20 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 21 1 0 0 0 0 17 46 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 48 1 0 0 0 0 19 47 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 51 1 0 0 0 0 24 53 1 0 0 0 0 24 52 1 0 0 0 0 24 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 28 1 0 0 0 0 28 57 1 0 0 0 0 57 69 1 0 0 0 0 57 64 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 74 1 0 0 0 0 59 73 1 0 0 0 0 59 60 1 0 0 0 0 60 63 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 61 65 1 0 0 0 0 61 64 1 0 0 0 0 61 66 1 0 0 0 0 62 72 1 0 0 0 0 64 68 1 0 0 0 0 64 67 1 0 0 0 0 66 71 1 0 0 0 0 67 70 1 0 0 0 0 73 76 1 0 0 0 0 73 77 1 0 0 0 0 73 75 1 0 0 0 0 75 78 1 0 0 0 0 M END > dexamethasone_b_D_glucoside > -6.54 > 0.58 > 5.67266 > 163.95 > 0.170732 $$$$ Molecule-1 Caco-2 3D 77 81 0 0 1 0 0 0 0 0 1 V2000 8.0260 -7.0860 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3100 -7.7150 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7410 -7.9080 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9110 -5.5200 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1620 -7.1960 -1.6180 F 0 0 0 0 0 0 0 0 0 0 0 0 10.5350 -6.9160 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4470 -9.1730 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9220 -9.4000 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 -7.3430 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5450 -7.8180 1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2330 -4.8030 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7220 -5.2750 1.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4930 -5.4400 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9450 -7.4160 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2400 -10.0600 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9180 -10.1570 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 -8.1260 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8810 -5.0830 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4790 -5.1870 1.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7810 -6.0760 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6360 -9.5700 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3610 -3.6410 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8480 -5.4540 -1.7840 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2370 -6.2120 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 -10.2930 -1.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9670 -2.8770 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3200 -3.1030 0.8710 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4660 -1.6220 -0.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2520 -7.6790 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5540 -6.9500 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0440 -5.0970 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5290 -9.1640 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2750 -9.5690 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3870 -6.3520 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7340 -8.3390 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4270 -6.8610 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3480 -8.1950 2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3050 -4.9020 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1890 -3.8320 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6570 -4.3000 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8890 -7.8130 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3350 -8.0860 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3060 -10.9290 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2670 -10.2300 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0480 -11.1440 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 -7.7150 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4510 -4.2030 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3040 -5.5750 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6720 -5.6200 2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8130 -5.7320 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7490 -5.3700 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6860 -5.3190 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2460 -6.5500 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7260 -6.8550 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7190 -3.4020 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2730 -2.7050 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3690 -0.9510 -1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5870 0.3830 -1.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4110 1.1590 -2.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8130 0.4930 -2.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6380 -0.8930 -2.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6630 1.1800 -3.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2840 0.4450 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7690 -1.6780 -1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1630 -0.8540 -3.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9040 -1.5280 -2.9300 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6840 -2.9940 -2.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2450 -1.7110 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8930 -0.8810 -2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1820 -3.5500 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7610 -2.4550 -3.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5220 0.6850 -3.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5200 2.5830 -1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9300 1.2030 -3.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2830 3.4090 -2.4270 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1070 3.1770 -1.4170 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3520 4.3150 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 29 1 0 0 0 0 2 7 1 0 0 0 0 2 6 1 0 0 0 0 3 10 1 0 0 0 0 3 9 1 0 0 0 0 3 8 1 0 0 0 0 4 31 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 6 30 1 0 0 0 0 6 14 1 0 0 0 0 6 13 1 0 0 0 0 7 33 1 0 0 0 0 7 32 1 0 0 0 0 7 15 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 9 34 1 0 0 0 0 9 17 2 0 0 0 0 10 36 1 0 0 0 0 10 35 1 0 0 0 0 10 37 1 0 0 0 0 11 39 1 0 0 0 0 11 38 1 0 0 0 0 11 13 1 0 0 0 0 12 40 1 0 0 0 0 13 19 1 0 0 0 0 13 18 1 0 0 0 0 14 42 1 0 0 0 0 14 41 1 0 0 0 0 14 20 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 21 1 0 0 0 0 17 46 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 48 1 0 0 0 0 19 47 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 51 1 0 0 0 0 24 53 1 0 0 0 0 24 52 1 0 0 0 0 24 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 28 1 0 0 0 0 28 57 1 0 0 0 0 57 69 1 0 0 0 0 57 64 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 74 1 0 0 0 0 59 60 1 0 0 0 0 59 73 1 0 0 0 0 60 63 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 61 65 1 0 0 0 0 61 64 1 0 0 0 0 61 66 1 0 0 0 0 62 72 1 0 0 0 0 64 68 1 0 0 0 0 64 67 1 0 0 0 0 66 71 1 0 0 0 0 67 70 1 0 0 0 0 73 75 1 0 0 0 0 73 76 2 0 0 0 0 75 77 1 0 0 0 0 M END > dexamethasone_b_D_glucuronide > -6.12 > -1.59 > 5.74834 > 186.88 > 0.17284 $$$$ Molecule-1 Caco-2 3D 33 35 0 0 0 0 0 0 0 0 1 V2000 0.4740 -0.5550 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 0.4960 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 -0.3600 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 -1.6160 1.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 0.2730 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 1.8010 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 1.9790 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 0.5780 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 1.1560 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 -1.1440 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 -1.8870 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 -1.9120 1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 -1.1520 2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 -2.8680 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 -0.9640 -0.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 1.3910 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5560 1.2710 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 2.8940 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5380 0.7690 -1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 1.5000 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2270 -0.9610 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 -1.5620 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 -2.0330 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1560 -1.1720 -1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9820 -0.4190 -2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9720 -2.1410 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 -1.1230 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 2.6900 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 3.5270 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 4.5130 1.0480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 0.0010 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5840 0.1470 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5740 -3.1190 0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 6 2 0 0 0 0 2 5 1 0 0 0 0 3 8 2 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 5 16 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 10 11 1 0 0 0 0 10 21 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 15 24 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 18 28 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 2 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 23 33 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 31 32 1 0 0 0 0 M END > diazepam > -4.32 > 2.58 > 3.28184 > 25.93 > 0.0571429 $$$$ Molecule-1 Caco-2 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 0.1530 0.1800 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -0.9520 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 -1.9410 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 1.4600 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2360 2.3370 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 0.0170 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 0.8620 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 -0.8920 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 -0.8010 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 1.5950 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1870 2.5790 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -0.0620 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 -0.9170 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 0.8520 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 0.4530 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 -1.9170 -0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7450 -1.7340 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.2170 -0.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 -1.0150 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2850 -0.2940 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 0.6140 -0.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3920 -0.2100 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 M END > dopamine > -5.03 > -0.8 > 2.6723 > 75.13 > 0.227273 $$$$ Molecule-1 Caco-2 3D 68 72 0 0 1 0 0 0 0 0 1 V2000 0.7060 -2.0400 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 -0.7130 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 -2.3830 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 -3.1260 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 -3.2570 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 -4.0740 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 -0.3550 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -1.3880 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 -3.7130 -0.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 -4.0070 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 -2.8320 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -1.4620 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 -1.2820 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 -1.4760 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 0.8130 -0.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 -0.0440 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9100 1.4710 0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 2.2410 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 -1.6960 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 -3.9010 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 -2.7970 1.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 -3.6720 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4840 1.6270 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 0.9620 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4410 -0.7140 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7940 -2.8160 -1.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2510 -4.8320 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 -4.2920 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2000 -5.2610 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1410 -4.0120 -1.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 2.9510 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 2.7390 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5610 3.4690 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7380 0.9780 -0.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0770 0.6260 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3790 2.1460 -0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8070 -1.0610 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1170 -2.0780 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3300 -5.8770 1.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 -6.4740 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6600 3.8460 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7990 1.7150 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1010 1.6020 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8030 -0.0820 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8420 -0.3550 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9770 3.0550 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3640 4.3440 0.8680 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0830 4.8530 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 3.6110 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0790 0.8740 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9370 -0.0300 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9090 1.4440 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3190 0.5870 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4490 1.2460 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2220 1.9970 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8200 2.9160 0.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3950 2.8270 -1.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7260 2.3050 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0300 3.1120 1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 4.1440 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3890 2.4530 2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0730 2.9460 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 -0.1460 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2690 1.8330 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7550 4.7070 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5740 1.9020 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7510 3.6400 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 7 64 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 17 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 20 26 1 0 0 0 0 20 27 2 0 0 0 0 21 28 1 0 0 0 0 21 31 2 0 0 0 0 22 23 1 0 0 0 0 24 65 1 0 0 0 0 24 32 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 2 0 0 0 0 26 38 1 0 0 0 0 26 36 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 40 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 42 1 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 38 39 1 0 0 0 0 38 45 2 0 0 0 0 40 41 1 0 0 0 0 42 66 1 0 0 0 0 42 47 1 0 0 0 0 42 48 1 0 0 0 0 43 67 1 0 0 0 0 43 51 1 0 0 0 0 43 47 1 0 0 0 0 44 55 2 0 0 0 0 44 57 1 0 0 0 0 45 46 1 0 0 0 0 45 55 1 0 0 0 0 47 68 1 0 0 0 0 47 58 1 0 0 0 0 48 50 1 0 0 0 0 48 49 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 51 52 1 0 0 0 0 55 56 1 0 0 0 0 57 60 1 0 0 0 0 58 59 1 0 0 0 0 60 62 1 0 0 0 0 60 63 1 0 0 0 0 60 61 1 0 0 0 0 M END > doxorubicin > -6.8 > -0.16 > 4.85382 > 186.78 > 0.180556 $$$$ Molecule-1 Caco-2 3D 118120 0 0 1 0 0 0 0 0 1 V2000 -0.0570 0.6090 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 0.2440 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 1.9990 1.5900 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 -0.1930 2.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 -1.0360 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 0.3540 2.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3430 0.7890 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4840 -0.6250 2.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8690 1.0160 2.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.8910 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 -0.4630 1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 0.5020 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 -0.9100 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 0.5630 3.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 0.8280 4.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -0.0740 4.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 1.4700 3.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 -1.3910 2.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 -2.1100 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0010 -0.7320 -0.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 -1.6480 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 2.9050 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1460 4.1920 0.8840 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 -1.3700 2.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3070 -0.6820 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 -2.6760 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4840 -2.3790 -2.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -1.6740 -2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 -2.9220 -2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 -3.0980 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 3.7960 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 3.3320 1.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 2.7150 2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 5.2750 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 -1.5940 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6640 -2.6530 3.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0430 -2.3910 3.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 -3.2270 2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4840 -3.2640 3.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2960 -0.4750 -1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2330 -1.3280 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0290 0.4130 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6080 -1.9000 0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 -2.7930 -0.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4050 -3.4730 0.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 4.8770 -1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 5.7650 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 4.4630 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5390 4.3360 -0.9160 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 6.4610 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 7.3080 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 6.1820 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 6.7550 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8310 -2.9720 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8230 -0.5910 0.8480 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7270 -0.3550 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9000 -1.9390 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 -2.4440 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 3.2000 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 2.5480 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3990 2.6110 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 3.5830 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 5.1750 -2.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9470 5.4710 -2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 4.6240 -3.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 6.0970 -2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0040 -3.8380 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2960 -2.8550 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8840 -2.3940 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7120 -3.8430 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3900 -2.2450 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0090 -1.6280 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8960 0.7470 0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7230 -0.2420 -1.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5050 0.6280 -2.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6650 -1.1200 -2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7380 -0.1570 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9590 -1.0980 2.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1950 -1.4560 3.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7880 -0.0400 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9360 -1.2210 2.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4360 -3.3550 -1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 -0.9330 -1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 -0.6790 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 -0.3330 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 -4.5760 0.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 -5.2710 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1480 -2.7540 -0.7870 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3090 -2.9180 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5640 2.0420 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7780 2.7530 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5050 2.1230 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1640 2.3200 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 -2.8480 -2.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 -2.8080 -3.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9350 -1.8680 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 -3.5460 -2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 -4.5490 -2.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 -4.9080 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 -0.4170 -3.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 0.6620 -3.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3230 -0.8640 -3.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 -0.6260 -3.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 0.4860 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 1.0720 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 -1.8260 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2480 2.5890 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 -0.8330 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 1.8980 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 -0.8010 3.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3880 0.1720 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 3.1880 -1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 5.5890 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 -3.5690 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0610 -2.9650 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 -2.7150 -2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7050 -4.6260 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9570 -1.5120 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 1104 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 2105 1 0 0 0 0 2 6 1 0 0 0 0 2 5 1 0 0 0 0 3 10 1 0 0 0 0 4 14 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 5106 1 0 0 0 0 5 21 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10107 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 20 25 1 0 0 0 0 21108 1 0 0 0 0 21 27 1 0 0 0 0 21 26 1 0 0 0 0 22109 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 23 34 1 0 0 0 0 24110 1 0 0 0 0 24 36 1 0 0 0 0 24 35 1 0 0 0 0 25111 1 0 0 0 0 25 40 1 0 0 0 0 25 43 1 0 0 0 0 26 45 2 0 0 0 0 26 44 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 31112 1 0 0 0 0 31 46 1 0 0 0 0 31 49 1 0 0 0 0 32 33 1 0 0 0 0 34113 1 0 0 0 0 34 50 1 0 0 0 0 34 46 1 0 0 0 0 35 54 1 0 0 0 0 35 55 2 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 56 1 0 0 0 0 43 57 1 0 0 0 0 44 58 1 0 0 0 0 46 48 1 0 0 0 0 46 47 1 0 0 0 0 49 59 1 0 0 0 0 49 63 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 50 51 1 0 0 0 0 54114 1 0 0 0 0 54 68 1 0 0 0 0 54 67 1 0 0 0 0 56 74 1 0 0 0 0 56 72 1 0 0 0 0 56 73 1 0 0 0 0 57115 1 0 0 0 0 57 78 1 0 0 0 0 57 72 1 0 0 0 0 58116 1 0 0 0 0 58 83 1 0 0 0 0 58 82 1 0 0 0 0 59 61 1 0 0 0 0 59 62 1 0 0 0 0 59 60 1 0 0 0 0 63 65 1 0 0 0 0 63 66 1 0 0 0 0 63 64 1 0 0 0 0 67117 1 0 0 0 0 67 82 1 0 0 0 0 67 86 1 0 0 0 0 68 70 1 0 0 0 0 68 71 1 0 0 0 0 68 69 1 0 0 0 0 72118 1 0 0 0 0 72 88 1 0 0 0 0 73 90 1 0 0 0 0 74 76 1 0 0 0 0 74 77 1 0 0 0 0 74 75 1 0 0 0 0 78 80 1 0 0 0 0 78 81 1 0 0 0 0 78 79 1 0 0 0 0 82 94 1 0 0 0 0 82 98 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 83100 1 0 0 0 0 86 87 1 0 0 0 0 88 89 1 0 0 0 0 90 92 1 0 0 0 0 90 93 1 0 0 0 0 90 91 1 0 0 0 0 94 96 1 0 0 0 0 94 97 1 0 0 0 0 94 95 1 0 0 0 0 98 99 1 0 0 0 0 100102 1 0 0 0 0 100103 1 0 0 0 0 100101 1 0 0 0 0 M END > erythromycin > -5.43 > 1.26 > 4.98827 > 138.69 > 0.208333 $$$$ Molecule-1 Caco-2 3D 44 47 0 0 1 0 0 0 0 0 1 V2000 -1.6230 -0.2280 -0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 -0.5740 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 0.7570 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 -1.4500 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0410 -2.3760 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 -1.2730 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 0.7030 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 -1.6350 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 -2.5430 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 -1.2710 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 1.1540 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 0.3240 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 1.9750 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3950 -0.0050 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 2.0390 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 2.7020 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 2.5630 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4240 1.8010 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 -1.4800 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0290 -2.0870 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 -1.8620 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 0.4490 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1380 1.5860 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 2.6120 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 1.5850 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 -2.0080 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 -2.6550 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 -2.5750 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6610 0.3580 0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7130 0.0770 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 -0.8240 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 1.5260 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 2.5080 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 -1.0130 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4090 -1.9920 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4530 1.3370 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1720 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9310 0.0690 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2580 -0.1140 0.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4730 -1.0150 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 0.2250 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 -0.9940 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 1.2800 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 0.1680 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 42 1 0 0 0 0 2 8 1 0 0 0 0 2 7 1 0 0 0 0 3 15 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 7 43 1 0 0 0 0 7 23 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 14 44 1 0 0 0 0 14 19 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 22 32 1 0 0 0 0 22 31 2 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 31 1 0 0 0 0 29 30 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 36 2 0 0 0 0 34 35 1 0 0 0 0 34 38 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > estradiol > -4.77 > 2.24 > 3.4386 > 44.34 > 0.0638298 $$$$ Molecule-1 Caco-2 3D 44 45 0 0 1 0 0 0 0 0 1 V2000 0.3330 0.1540 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 -0.7510 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 1.5810 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7370 -0.3730 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7130 -1.4380 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 -0.9110 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 -0.3910 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 2.3540 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 2.0860 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 0.5170 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -1.8110 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6150 -2.2800 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8930 -1.2520 2.6620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 -1.7500 -1.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 -1.8680 -2.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 1.8970 0.7020 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 2.0440 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 3.8040 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 4.3320 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 4.2980 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 3.8560 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 1.8130 0.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 2.7450 -0.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1920 0.0510 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3440 -0.2790 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 0.8780 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -0.7590 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -2.2850 -0.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 -2.6040 1.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 -2.4310 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2190 -3.0700 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 -3.1320 1.0920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4810 2.0580 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6230 3.0730 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0400 1.9580 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 -3.6690 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -3.8200 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 -4.0570 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 -4.1990 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0440 1.0440 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4450 1.0230 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0540 0.0530 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0670 1.3220 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2270 0.1920 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 44 1 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 6 2 0 0 0 0 2 5 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 8 18 1 0 0 0 0 8 16 1 0 0 0 0 9 23 2 0 0 0 0 9 22 1 0 0 0 0 10 24 1 0 0 0 0 10 16 1 0 0 0 0 11 29 2 0 0 0 0 11 28 1 0 0 0 0 12 30 1 0 0 0 0 12 32 1 0 0 0 0 14 15 1 0 0 0 0 14 30 2 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 33 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 36 1 0 0 0 0 30 31 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 40 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 41 1 0 0 0 0 M END > felodipine > -4.64 > 3.48 > 3.3855 > 50.34 > 0.222222 $$$$ Molecule-1 Caco-2 3D 31 32 0 0 0 0 0 0 0 0 1 V2000 -2.0570 -0.1710 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 -1.2160 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7940 -0.7120 -0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 1.1370 0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 -2.4250 -0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3460 -0.9390 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9980 -2.0720 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 -2.7900 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4710 0.0580 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 0.3390 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 0.9640 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7340 1.4380 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6680 0.4320 0.1130 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6510 0.6610 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2590 -1.7630 0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 -0.6980 0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1300 2.7380 0.1390 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1000 3.0190 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 3.5160 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 -0.0600 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6840 1.0230 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 -0.4670 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2550 -0.2710 2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9830 -1.5320 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -0.4550 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8710 -1.4360 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 -0.5010 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9490 0.2820 1.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4270 0.0740 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3450 0.5000 -1.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 1.3270 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 12 2 0 0 0 0 5 7 2 0 0 0 0 6 13 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 28 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 M END > ganciclovir > -6.27 > -0.87 > 3.69529 > 139.45 > 0.25 $$$$ Molecule-1 Caco-2 3D 41 43 0 0 1 0 0 0 0 0 1 V2000 -1.5670 0.1350 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 1.2480 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 -1.1010 0.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3590 0.3300 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5190 0.0890 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 0.6130 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 2.4360 0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.7230 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6370 -0.1140 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1720 0.0510 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 0.9750 -2.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 -1.0110 1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0770 -1.9870 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2710 -1.0050 2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 -0.1520 2.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 -0.1760 3.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 -1.1010 2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 0.6550 3.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0210 1.1720 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 -1.6040 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 -0.7890 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 -0.0110 -2.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8990 -0.7380 -3.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 0.4880 -3.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 -0.5300 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 0.2920 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1190 0.6750 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.5100 0.7510 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9120 -1.0920 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 -3.3270 0.0260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4800 -1.1850 -0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 3.1050 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 2.9470 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7670 4.1790 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 2.7150 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 -1.9550 0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 -1.7860 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0900 -0.7870 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4790 -2.5070 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 -1.9800 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0400 1.0460 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 11 1 0 0 0 0 5 41 1 0 0 0 0 5 15 1 0 0 0 0 5 12 1 0 0 0 0 6 19 1 0 0 0 0 6 8 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 26 2 0 0 0 0 19 28 1 0 0 0 0 20 29 2 0 0 0 0 20 30 1 0 0 0 0 21 31 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 28 32 1 0 0 0 0 29 36 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 36 37 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 M END > griseofulvin > -4.44 > 2.47 > 3.37126 > 67.55 > 0.162791 $$$$ Molecule-1 Caco-2 3D 25 26 0 0 0 0 0 0 0 0 1 V2000 0.6940 0.2180 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8150 -1.1800 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5720 0.8200 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 1.8970 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 1.2020 -0.0550 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 -1.9800 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 -3.0560 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 -1.7430 0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -2.7420 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 0.0240 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4360 0.1830 -0.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 -0.0380 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 2.2750 -1.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 1.7420 1.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6140 -1.3840 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 -1.0690 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4210 -0.8550 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 -1.7410 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3400 0.8280 0.0180 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 -2.4260 -0.0970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 2.5000 0.1130 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5780 2.8650 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 2.7830 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0590 0.5020 -1.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0890 0.3750 1.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 10 2 0 0 0 0 5 11 1 0 0 0 0 5 14 2 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 15 2 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 19 21 1 0 0 0 0 19 24 2 0 0 0 0 19 25 2 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > hydrochlorothiazide > -6.06 > -0.12 > 3.1113 > 142.85 > 0.0769231 $$$$ Molecule-1 Caco-2 3D 56 59 0 0 1 0 0 0 0 0 1 V2000 -1.1980 -1.2510 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 -1.1940 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8560 0.0980 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 -1.9690 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6830 -2.5380 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 -2.6600 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -0.1900 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 -0.9260 1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 -1.6540 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 0.0600 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 0.0350 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 1.2740 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4080 2.2160 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 1.3120 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9560 0.2600 -2.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 1.1380 -2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 0.3880 -2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 -0.6140 -2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0410 -0.8470 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9710 -1.2400 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 -0.3090 1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 -0.3300 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4730 1.2360 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -1.0680 1.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 -0.7430 2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -2.1190 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 1.3950 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1750 -0.6470 -1.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7840 -1.4790 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 -0.2690 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 0.7540 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 1.7390 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 0.5090 -2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 -1.6920 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 -1.8010 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 -1.7730 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -2.5300 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 1.9550 0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 1.9830 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5980 1.6270 1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 1.4450 2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9470 2.6620 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8970 2.2980 -0.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 0.3980 1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1390 0.4270 2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8010 0.9010 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3790 0.0220 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2310 1.7610 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7150 0.7640 1.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1580 0.9270 2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8980 1.1100 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7640 1.8660 0.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 -1.8620 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 -2.2000 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 -0.4530 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 1.7960 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 53 1 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 54 1 0 0 0 0 2 8 1 0 0 0 0 2 7 1 0 0 0 0 3 15 1 0 0 0 0 3 12 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 7 55 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 11 19 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 22 34 1 0 0 0 0 22 31 1 0 0 0 0 22 30 1 0 0 0 0 23 56 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 27 40 1 0 0 0 0 27 43 2 0 0 0 0 28 29 1 0 0 0 0 30 44 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 46 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 49 1 0 0 0 0 44 45 1 0 0 0 0 44 51 1 0 0 0 0 46 48 1 0 0 0 0 46 47 1 0 0 0 0 46 51 1 0 0 0 0 49 50 1 0 0 0 0 51 52 2 0 0 0 0 M END > hydrocortisone > -4.66 > 1.48 > 3.71863 > 93.37 > 0.118644 $$$$ Molecule-1 Caco-2 3D 33 33 0 0 1 0 0 0 0 0 1 V2000 13.6270 -6.5480 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9080 -5.6640 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2390 -6.4230 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3190 -7.7370 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6100 -8.4200 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7240 -7.7370 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6440 -6.2910 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4660 -5.6700 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0510 -8.4750 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0550 -9.9690 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3710 -7.7330 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5480 -8.4540 0.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4230 -6.5010 -0.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3360 -7.4160 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4200 -5.6140 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7780 -7.1550 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8090 -5.1480 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9530 -5.0300 0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4890 -8.2570 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6570 -9.4060 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4770 -5.7700 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4170 -4.6860 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0510 -8.4950 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9860 -10.3280 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4590 -10.4730 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7230 -10.0770 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3240 -7.8250 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5130 -7.9620 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1110 -8.0230 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1950 -6.8200 -1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5910 -6.1610 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3180 -5.0190 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5680 -5.0560 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 15 1 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 19 1 0 0 0 0 4 5 1 0 0 0 0 5 20 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 21 1 0 0 0 0 7 8 2 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 25 1 0 0 0 0 10 24 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 27 1 0 0 0 0 14 29 1 0 0 0 0 14 28 1 0 0 0 0 14 30 1 0 0 0 0 15 32 1 0 0 0 0 15 31 1 0 0 0 0 15 33 1 0 0 0 0 M END > ibuprophen > -4.28 > 0.68 > 3.44818 > 39.86 > 0.242424 $$$$ Molecule-1 Caco-2 3D 45 47 0 0 0 0 0 0 0 0 1 V2000 -0.6670 -0.0850 0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 1.2660 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 -0.8220 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 -0.7280 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 -1.7220 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 -0.1650 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 1.9140 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2730 2.0880 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 1.7290 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 -0.9410 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 -1.7280 -1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 -1.6100 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 -0.8960 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 0.0250 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 -1.6430 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 1.4740 0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1880 1.3720 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5320 2.2590 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 3.2070 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 3.6750 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 3.4000 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 3.9900 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1410 0.1730 1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 0.2670 2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0610 -0.0350 2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8030 -1.9640 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 -2.0320 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 -2.7720 -1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 -3.4720 -2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 -1.4730 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 -2.3730 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4910 -1.7680 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0990 3.9370 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 4.9310 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6380 -2.9000 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3530 -3.7000 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 -0.5410 0.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9980 -1.2740 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5550 -1.6370 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6370 -0.6160 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 -2.1230 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 0.6050 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7670 0.2540 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3760 1.2040 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8800 1.2500 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 8 2 0 0 0 0 2 7 1 0 0 0 0 3 11 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 7 16 1 0 0 0 0 7 19 2 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 10 23 1 0 0 0 0 10 26 2 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 21 22 1 0 0 0 0 21 33 2 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 26 27 1 0 0 0 0 26 35 1 0 0 0 0 28 29 1 0 0 0 0 28 35 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 37 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 37 42 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 39 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 42 43 1 0 0 0 0 M END > imipramine > -4.85 > 2.52 > 3.44204 > 3.56 > 0.12766 $$$$ Molecule-1 Caco-2 3D 41 43 0 0 0 0 0 0 0 0 1 V2000 -0.6410 -0.9280 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 -0.0130 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 -0.2260 0.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 -2.2930 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 -2.9910 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 1.2810 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 -0.4800 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 0.2090 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 1.0920 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -0.7900 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 -2.7450 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4770 -3.7910 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 2.6110 -0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 3.3140 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0040 2.4800 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 -1.8280 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 2.2060 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 1.8820 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9050 2.5220 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 3.0550 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 -0.5540 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 -1.5300 1.8930 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 3.1630 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4210 -2.2610 -0.9430 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0960 -0.8990 1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 -1.3110 2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 -0.0690 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 0.1190 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6270 2.7900 0.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1040 3.1920 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8650 3.9400 1.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1780 -2.4730 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7480 -3.2630 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2560 -1.5550 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1820 -2.7800 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3970 -0.7080 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2460 -0.9730 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4740 0.1490 -1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 0.5400 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5880 -0.1650 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2110 0.0780 -1.1990 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 7 1 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 11 2 0 0 0 0 6 13 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 9 17 1 0 0 0 0 10 21 1 0 0 0 0 10 22 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 23 29 1 0 0 0 0 23 31 2 0 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 25 36 1 0 0 0 0 27 28 1 0 0 0 0 27 38 2 0 0 0 0 29 30 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 36 37 1 0 0 0 0 36 40 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 M END > indomethacin > -4.69 > 1 > 4.16257 > 67.13 > 0.186047 $$$$ Molecule-1 Caco-2 3D 48 49 0 0 1 0 0 0 0 0 1 V2000 -2.8070 0.4540 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7670 -0.5620 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5510 -1.3790 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0560 1.5120 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 2.2750 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 0.3480 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0070 -0.5020 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2740 1.5750 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4510 2.3830 1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 -0.3220 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1860 0.3170 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 -1.2360 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 1.6410 -1.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 2.1620 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2460 0.5750 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9590 -1.5200 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 -0.7290 -0.8640 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 -1.2520 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3310 0.6150 1.9210 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8770 -0.1730 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2720 -1.2660 0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6030 -0.3320 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9340 -2.0070 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5660 -2.6480 -0.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 0.4080 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 1.3980 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 1.9940 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 2.0930 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -0.1410 -2.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 -0.6540 -3.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5080 0.6790 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4150 -0.8520 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 0.7900 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7710 1.6150 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8730 0.1300 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9200 0.0500 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9800 -1.3390 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 -1.8950 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 0.7600 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 1.8240 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 -2.0130 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2550 -3.0780 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3200 0.0850 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2170 0.6330 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3800 -1.3000 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3250 -1.8180 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 -0.2540 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 0.9560 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 6 47 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 13 14 1 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 24 2 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 25 48 1 0 0 0 0 25 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 33 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 41 1 0 0 0 0 39 40 1 0 0 0 0 39 43 2 0 0 0 0 41 42 1 0 0 0 0 41 45 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 M END > labetalol > -5.03 > 1.24 > 4.61089 > 93.29 > 0.244898 $$$$ Molecule-1 Caco-2 3D 26 25 0 0 1 0 0 0 0 0 1 V2000 -0.5380 1.2900 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 0.9930 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 0.4190 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 1.3430 1.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 0.4590 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 0.3600 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2760 0.2670 -2.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0660 -0.6330 -1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 -1.0480 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5300 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 -1.1180 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 0.9860 0.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 1.9020 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 -1.0600 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 -1.0750 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4050 -1.7230 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 1.2050 0.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 1.0610 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 -1.7490 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5180 -1.3780 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 -1.5560 0.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -2.4420 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 2.3010 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9930 1.9640 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 0.4580 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6690 0.3030 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 24 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 25 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 6 26 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > mannitol > -6.21 > -2.65 > 2.48181 > 127.46 > 0.44 $$$$ Molecule-1 Caco-2 3D 36 38 0 0 0 0 0 0 0 0 1 V2000 -2.2910 -0.4510 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 0.7290 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 -1.3290 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 -0.7710 1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 -1.6750 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 1.1180 -1.1490 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 1.5920 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 2.5060 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1460 -1.2380 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 -2.2830 1.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2520 -2.0360 2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5390 0.0740 1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3970 -0.1850 1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 -0.3660 -1.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 1.9020 -0.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 1.8540 -2.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5470 1.2550 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4100 1.9050 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8870 -2.2650 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 -1.0180 -2.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 -0.3990 -3.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 -1.9790 -2.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 -1.1810 -2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 -1.9640 -0.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7220 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 -3.4550 -0.5700 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 -0.7550 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 0.1820 0.6180 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3940 -0.3410 -0.2270 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 1.2190 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 2.0360 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 1.1670 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3290 2.0570 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9120 2.4140 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 2.9130 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 1.4890 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 7 1 0 0 0 0 2 6 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 12 2 0 0 0 0 6 14 1 0 0 0 0 6 15 2 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 17 2 0 0 0 0 9 19 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 14 20 1 0 0 0 0 17 18 1 0 0 0 0 19 24 1 0 0 0 0 19 26 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 M END > meloxicam > -4.71 > 0.03 > 3.3417 > 93.21 > 0.157895 $$$$ Molecule-1 Caco-2 3D 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.3390 0.1440 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 1.1210 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 -0.0650 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 -0.6200 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 0.1440 0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 -0.7240 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > methanol > -4.58 > -0.7 > 0.836483 > 25.64 > 0.2 $$$$ Molecule-1 Caco-2 3D 55 57 0 0 1 0 0 0 0 0 1 V2000 4.7840 -0.6930 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0180 -0.2900 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 0.2270 0.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4530 -2.0650 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2930 1.0290 -0.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8380 -1.2550 -1.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2390 1.5370 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3190 -2.9760 -0.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 -2.4860 0.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 -1.8190 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 -3.4730 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4460 1.9490 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7020 2.9970 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4760 -2.5460 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2830 2.5470 1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1180 2.2990 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7340 3.5400 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3310 -3.4680 -1.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0960 -4.4480 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2140 -3.1820 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 2.5460 0.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 1.7990 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 3.5120 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 4.4110 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 3.7980 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 3.0710 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 0.7730 1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8330 0.5450 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 2.0380 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3800 2.8290 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 -0.0110 1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 -0.7970 2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 1.2670 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 1.5080 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 0.2260 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 -0.5710 1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 -0.3500 0.7070 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7660 0.3950 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 -1.4750 2.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9230 -1.1200 0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1190 -0.3840 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1590 0.6260 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0380 -0.9020 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7930 -2.5450 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0400 -0.2990 -1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1030 0.1670 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0840 -1.3020 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6650 -3.5070 0.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5050 -4.3640 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9140 -2.8350 -0.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1940 0.5280 -1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1640 1.8890 -1.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9260 2.3160 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1460 -0.0250 -2.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0980 -1.1810 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 4 8 2 0 0 0 0 5 12 1 0 0 0 0 6 14 2 0 0 0 0 7 15 1 0 0 0 0 7 12 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 29 30 1 0 0 0 0 29 33 2 0 0 0 0 31 32 1 0 0 0 0 31 35 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 39 2 0 0 0 0 37 38 1 0 0 0 0 37 40 1 0 0 0 0 40 55 1 0 0 0 0 40 41 1 0 0 0 0 40 44 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 45 1 0 0 0 0 44 48 1 0 0 0 0 44 50 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 51 1 0 0 0 0 48 49 1 0 0 0 0 51 52 1 0 0 0 0 51 54 2 0 0 0 0 52 53 1 0 0 0 0 M END > methotrexate > -5.92 > -2.53 > 5.32928 > 204.96 > 0.263158 $$$$ Molecule-1 Caco-2 3D 47 50 0 0 1 0 0 0 0 0 1 V2000 -3.8670 -0.4300 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 1.0370 1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 -0.7820 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 -0.0090 2.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 1.3220 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 0.4850 -0.8870 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8140 -1.4230 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 -2.3160 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 -1.7510 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.0070 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 1.3190 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 1.6070 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 0.9510 -1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4370 1.9360 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9380 0.2590 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1820 1.0250 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3630 0.4490 -2.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 1.4450 -2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 0.1230 -2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8420 -0.2360 -2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 -0.4790 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 -0.5980 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 -0.8910 0.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.9210 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 -1.3470 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -0.6230 -1.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 -0.1270 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9510 -2.4540 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 -2.7490 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 -2.0970 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8170 0.0610 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1030 -0.6530 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 0.7860 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 0.6330 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -3.5850 0.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2440 -3.3420 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 1.1790 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5360 1.3220 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 1.9070 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.6100 2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2830 2.1090 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9090 2.9720 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9520 -0.4870 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 1.6480 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8320 -1.5010 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 2.3780 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 -1.7700 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 44 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 3 45 1 0 0 0 0 3 7 1 0 0 0 0 3 6 1 0 0 0 0 5 46 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 47 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 27 31 2 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 35 1 0 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 33 34 1 0 0 0 0 33 39 2 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 37 41 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 M CHG 1 6 1 M END > methylscopolamine > -6.16 > -1.14 > 3.66693 > 51.29 > 0.16 $$$$ Molecule-1 Caco-2 3D 44 44 0 0 1 0 0 0 0 0 1 V2000 0.7060 -0.2770 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 0.6240 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 1.3730 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 -1.2790 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 -1.9950 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 -0.2810 0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 0.5390 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 1.2370 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 -1.3620 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 -2.1300 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 0.5720 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 0.2680 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 1.6060 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 -0.4600 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 0.4790 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 -0.5790 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2720 -0.2440 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2890 -1.6300 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2990 0.9420 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 0.3030 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9180 1.9390 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8960 -0.8550 -1.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6760 -1.4240 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8170 0.2280 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5710 -0.1130 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5610 1.2840 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7740 1.0650 0.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9540 1.6020 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 0.0410 -0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4800 -0.2290 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2260 -0.6730 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0050 0.7580 -0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0540 0.5800 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8150 0.4180 -1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8030 1.8270 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9870 0.0330 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5200 -0.9040 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3100 0.4580 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2280 0.7270 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1770 -1.2150 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2800 -0.7150 2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8760 -2.0520 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 -1.6190 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 1.1310 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 15 44 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 27 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 40 1 0 0 0 0 30 36 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 41 1 0 0 0 0 M END > metoprolol > -4.59 > 0.51 > 4.59485 > 44.88 > 0.295455 $$$$ Molecule-1 Caco-2 3D 49 50 0 0 1 0 0 0 0 0 1 V2000 -2.9790 -0.3520 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1170 -1.0310 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 -1.0780 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 1.1600 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 1.5620 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 1.5650 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2510 -0.2170 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9410 0.0430 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1530 -0.8260 -0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 -2.4360 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0280 -2.9600 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 -2.4840 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 -3.0510 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 -0.4230 1.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4340 1.6020 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5910 1.0790 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0880 -3.1610 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 -4.2390 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2880 -0.5890 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 -0.1590 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 -1.6460 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4880 3.0080 0.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3650 3.2510 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9930 2.0530 -1.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7540 1.7170 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 0.1130 0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 -0.1310 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 -1.2070 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 0.3210 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 1.5010 0.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 1.8530 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 0.4700 0.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0810 0.0490 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 0.2760 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0690 0.9970 -1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3480 0.5060 -2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 2.0340 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0400 0.9830 -2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4870 -1.2150 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4590 -1.7460 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7730 -1.6690 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4820 -1.3230 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3480 0.8940 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2810 0.7740 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1690 1.9580 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4540 0.4050 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5530 1.1750 1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4390 0.8880 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.2940 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 7 1 0 0 0 0 2 10 2 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 14 19 1 0 0 0 0 15 47 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 48 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 26 49 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 32 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 34 43 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 40 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 43 44 1 0 0 0 0 M END > nadolol > -5.41 > 0.68 > 4.36713 > 86.73 > 0.24 $$$$ Molecule-1 Caco-2 3D 31 32 0 0 1 0 0 0 0 0 1 V2000 0.4630 -0.5000 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0190 0.7640 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 -0.6180 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 -1.5890 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -1.6380 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 -2.6130 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.8820 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 1.8440 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 1.9010 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 2.8740 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 0.5160 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6640 -1.5160 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2930 -2.3940 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2240 -0.2540 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 1.7790 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 2.6590 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2350 0.3790 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 -0.1520 0.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9030 -0.2930 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5720 -0.3530 -1.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -0.3100 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0580 0.1320 -2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 -1.3980 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2010 0.3280 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2740 0.3800 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0400 -0.3500 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8550 1.3290 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6360 -1.5980 1.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1100 -1.9150 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6850 0.3420 1.5600 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6550 1.3820 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 9 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 11 2 0 0 0 0 5 6 1 0 0 0 0 5 12 2 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 17 31 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 18 24 1 0 0 0 0 19 28 1 0 0 0 0 19 30 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 M END > naproxen > -4.83 > 0.42 > 3.38268 > 76.98 > 0.1875 $$$$ Molecule-1 Caco-2 3D 34 37 0 0 0 0 0 0 0 0 1 V2000 0.4630 -0.7930 0.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 -0.3540 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 -0.1820 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -2.0950 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 -2.1870 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 0.9600 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 -1.2310 -0.7760 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 1.1860 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 -0.9960 -0.7220 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 -3.3770 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 -4.2250 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 -3.2750 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 -2.9340 1.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 -2.5730 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 -3.5390 2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4110 1.9160 0.7650 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 2.7070 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 1.2960 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 -0.9190 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2610 -1.6580 -1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 2.0670 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 1.6600 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 2.6910 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -0.5570 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 -1.2470 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2350 0.3490 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2280 0.5850 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 2.6820 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 3.4330 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0480 2.7680 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 2.8690 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 3.0470 1.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 0.7860 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9220 1.1390 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 10 1 0 0 0 0 6 18 1 0 0 0 0 6 16 1 0 0 0 0 7 19 2 0 0 0 0 8 22 1 0 0 0 0 8 21 1 0 0 0 0 9 24 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 18 28 1 0 0 0 0 18 26 2 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 21 32 2 0 0 0 0 22 23 1 0 0 0 0 22 33 2 0 0 0 0 24 25 1 0 0 0 0 24 33 1 0 0 0 0 26 27 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 33 34 1 0 0 0 0 M END > nevirapine > -4.52 > 1.81 > 2.93854 > 36.68 > 0.0540541 $$$$ Molecule-1 Caco-2 3D 26 27 0 0 1 0 0 0 0 0 1 V2000 -0.3960 0.0500 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1050 -0.0050 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 0.9560 0.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 -1.2480 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 -1.9560 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 -1.7290 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 1.0850 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4820 1.9510 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 -1.1090 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 -1.9630 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 0.7330 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6910 1.2460 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 1.1110 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 0.5240 1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 0.6490 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5430 1.1550 2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 -0.5150 1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6530 -0.7700 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3120 -0.9520 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 -1.2760 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 1.0450 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9270 1.8740 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 -1.1160 0.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8370 -0.0850 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8960 -0.1260 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 0.4690 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 7 2 0 0 0 0 2 9 1 0 0 0 0 3 14 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 9 10 1 0 0 0 0 9 23 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > nicotine > -4.71 > 0.41 > 2.50407 > 15.1 > 0.0740741 $$$$ Molecule-1 Caco-2 3D 32 33 0 0 0 0 0 0 0 0 1 V2000 11.9630 -9.5120 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6790 -8.7620 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2280 -8.8280 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9400 -10.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5100 -9.4230 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2770 -9.4540 -0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6660 -11.5620 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5120 -10.9020 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2350 -8.6650 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5540 -8.7810 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3210 -11.6300 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -7.4290 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0120 -9.3290 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6980 -9.4760 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6060 -7.3180 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0090 -8.7680 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7770 -6.6830 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0310 -7.4260 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2720 -9.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2300 -6.7070 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2240 -10.7940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5170 -8.9320 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6860 -7.7620 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7990 -11.3550 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6630 -12.5620 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5280 -12.6090 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6730 -10.4760 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7560 -6.7910 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7960 -5.6830 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0320 -5.7270 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 -8.6600 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2390 -9.6240 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 23 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 4 24 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 26 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 30 1 0 0 0 0 22 32 1 0 0 0 0 M END > olsalazine > -6.96 > -4.5 > 4.61807 > 144.08 > 0.242424 $$$$ Molecule-1 Caco-2 3D 42 42 0 0 1 0 0 0 0 0 1 V2000 -1.7420 3.3940 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 4.3860 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0500 3.2090 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 4.0580 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5020 1.9130 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5080 1.7710 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 0.8050 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 0.9920 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8960 2.2830 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 2.4230 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -0.0900 0.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -0.1450 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 0.7720 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 -0.2800 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3210 -1.3300 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 -1.2960 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 -1.4040 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 -2.1450 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 -2.5350 -0.7740 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 -2.5940 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8120 -0.0240 0.8690 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 -0.0740 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8850 0.2050 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 0.2890 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0950 -0.4570 -0.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9120 -0.8800 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7600 -0.2020 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3300 -0.9070 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 -2.2540 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 -2.8510 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 -0.9130 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7940 -0.6280 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3020 -1.0910 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5320 -1.8360 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5680 1.5410 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3440 1.7390 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8300 2.3470 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0200 1.5060 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5520 -2.6790 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0890 -2.0990 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8640 -3.5820 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -1.3360 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 9 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 42 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 35 1 0 0 0 0 23 31 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 39 2 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 39 41 1 0 0 0 0 39 40 1 0 0 0 0 M END > oxprenolol > -4.68 > 0.45 > 3.62772 > 48.62 > 0.285714 $$$$ Molecule-1 Caco-2 3D 51 52 0 0 1 0 0 0 0 0 1 V2000 7.2530 -7.1790 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1420 -8.2520 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3040 -8.8320 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5730 -8.3470 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6790 -7.2650 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5250 -6.6880 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9130 -6.7890 -0.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2460 -5.7620 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6190 -5.1740 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6730 -6.2950 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5140 -4.5450 -1.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0350 -5.7220 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0560 -6.7930 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7010 -8.8980 1.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9990 -10.0720 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2460 -10.6810 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4260 -6.1450 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1120 -7.6210 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4240 -10.1680 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -6.7320 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1690 -8.6300 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2200 -9.6530 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6140 -5.8610 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5100 -4.9560 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2840 -6.1590 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8520 -4.4490 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5320 -6.9160 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5310 -6.8990 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1020 -5.1910 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8440 -7.4460 0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1950 -10.8040 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1380 -9.8390 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1810 -11.5370 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1900 -6.9170 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4070 -5.5530 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6790 -5.4960 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9720 -8.2910 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2140 -6.9630 -2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2200 -8.2340 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2970 -10.6100 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5030 -9.3130 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4080 -3.7060 -1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1980 -2.7700 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9460 -1.6220 -1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0750 -0.7110 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9250 -1.5610 -2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8080 -2.5010 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7190 -2.8220 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2850 -2.6410 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1130 -3.5010 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5750 -3.6610 -2.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 21 1 0 0 0 0 2 3 2 0 0 0 0 3 22 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 8 25 1 0 0 0 0 8 24 1 0 0 0 0 8 9 1 0 0 0 0 9 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 28 1 0 0 0 0 10 27 1 0 0 0 0 10 12 1 0 0 0 0 11 42 1 0 0 0 0 12 29 1 0 0 0 0 12 13 1 0 0 0 0 13 30 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 32 1 0 0 0 0 15 31 1 0 0 0 0 15 16 1 0 0 0 0 16 33 1 0 0 0 0 16 19 2 0 0 0 0 17 35 1 0 0 0 0 17 34 1 0 0 0 0 17 36 1 0 0 0 0 18 38 1 0 0 0 0 18 37 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 42 43 1 0 0 0 0 42 51 2 0 0 0 0 43 47 1 0 0 0 0 43 48 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 48 1 0 0 0 0 48 50 1 0 0 0 0 48 49 1 0 0 0 0 M END > oxprenolol_ester > -4.515 > 1.98 > 3.87193 > 49.58 > 0.269231 $$$$ Molecule-1 Caco-2 3D 43 45 0 0 0 0 0 0 0 0 1 V2000 0.0530 -0.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 -0.4790 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 0.4840 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 -1.6920 -1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 -2.6140 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1420 -1.2420 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 -1.6930 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1420 -1.2410 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 -2.6140 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 -0.3470 1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 -0.4070 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 -0.3540 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 -0.4190 -2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 1.3200 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 0.7730 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 1.6580 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 1.3190 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 1.6560 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 0.7720 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -2.0690 -1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 -2.6730 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 -1.1720 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -2.0690 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 -1.1710 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 -2.6720 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 -0.0890 1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 0.0170 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 -0.0970 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1920 0.0040 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 2.5620 -1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4200 2.2580 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 3.1450 -2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 2.5620 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 3.1460 2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 2.2580 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 -2.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 -3.8190 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2680 -3.1060 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 0.0420 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4090 0.2550 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 3.4240 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7950 4.2810 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 3.7790 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 10 2 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 12 13 1 0 0 0 0 12 28 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 36 1 0 0 0 0 26 27 1 0 0 0 0 26 39 2 0 0 0 0 28 29 1 0 0 0 0 28 39 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 41 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 41 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 39 40 1 0 0 0 0 41 43 1 0 0 0 0 41 42 1 0 0 0 0 M END > phencyclidine > -4.61 > 1.31 > 2.91497 > 1.49 > 0.0444444 $$$$ Molecule-1 Caco-2 3D 31 33 0 0 0 0 0 0 0 0 1 V2000 11.3950 -12.4500 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3650 -13.5890 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6150 -14.2070 -1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7830 -13.6340 -0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8240 -12.3780 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6760 -11.8230 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1300 -11.6510 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3980 -12.5040 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3540 -13.7880 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5930 -14.5520 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7730 -13.9640 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8320 -12.5550 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7070 -11.8630 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9020 -10.7170 1.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4330 -10.5920 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0350 -9.3500 1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3590 -9.2770 -0.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8890 -8.3860 1.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7090 -10.8600 -2.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5410 -12.0240 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4890 -14.0210 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5930 -15.0620 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6350 -14.0540 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6900 -10.9670 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4710 -14.2320 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5510 -15.5160 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6170 -14.4860 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7170 -12.1100 0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7530 -10.8990 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6640 -11.0360 2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5210 -8.4100 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 21 1 0 0 0 0 2 3 2 0 0 0 0 3 22 1 0 0 0 0 3 4 1 0 0 0 0 4 23 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 25 1 0 0 0 0 9 10 1 0 0 0 0 10 26 1 0 0 0 0 10 11 2 0 0 0 0 11 27 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 31 1 0 0 0 0 M END > phenytoin > -4.57 > 2.26 > 2.96917 > 65.63 > 0.0606061 $$$$ Molecule-1 Caco-2 3D 38 39 0 0 1 0 0 0 0 0 1 V2000 -3.1770 0.3980 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5480 0.3460 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -0.7960 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7230 1.7120 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7290 2.0570 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8920 1.6910 0.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7940 2.0570 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2130 -0.8840 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2540 -0.9230 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 -2.0250 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 -2.9470 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 -0.7500 -0.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 2.4810 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7590 3.5590 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.0680 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0020 -3.0210 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 -1.1290 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 -2.1580 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5900 -0.4710 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -1.0560 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 0.3970 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 0.8180 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 1.0030 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 -1.5890 1.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -1.0420 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 0.5060 -0.9900 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 1.3990 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 0.0480 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 -1.0220 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0520 0.8110 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9530 0.5390 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 1.8850 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 0.5550 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 0.2830 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1710 -0.0910 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3330 -0.2460 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4830 1.3490 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 -1.6770 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 8 2 0 0 0 0 2 6 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 38 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 34 1 0 0 0 0 28 30 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 M END > pindolol > -4.78 > 0.19 > 3.70643 > 52.8 > 0.230769 $$$$ Molecule-1 Caco-2 3D 47 50 0 0 0 0 0 0 0 0 1 V2000 -1.5830 -0.0020 -0.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 1.3080 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 -0.4940 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 -0.7850 -1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 1.8430 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 2.1390 -1.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 -0.4910 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 -1.0280 -1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 -1.0030 -2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 -0.2830 -1.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -0.8980 -2.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 0.7330 -2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 -1.9580 -1.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7110 1.0690 1.9440 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 1.4350 2.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 3.1940 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 3.6090 2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9100 3.4540 -1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 4.0740 -2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 -0.0220 2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 -1.0610 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0040 -1.0780 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8680 -1.5750 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4590 -1.9790 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 -0.3510 -0.7090 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 4.0140 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 5.0630 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7290 -0.5460 3.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3650 -1.5880 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3430 -2.0020 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 0.2350 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 1.2790 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 -0.3030 -2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 -1.7720 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2340 -2.3370 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 -2.2140 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 0.1620 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -0.3260 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3590 1.1730 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1260 -1.9130 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 -2.4860 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9400 -2.4650 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -0.5900 1.1020 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7580 -0.7760 2.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 -1.3310 2.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5620 -1.3250 1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1330 0.1970 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 8 2 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 4 13 2 0 0 0 0 5 16 1 0 0 0 0 5 14 1 0 0 0 0 6 18 2 0 0 0 0 7 21 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 16 17 1 0 0 0 0 16 26 2 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 20 28 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 23 24 1 0 0 0 0 23 29 2 0 0 0 0 25 31 1 0 0 0 0 25 34 1 0 0 0 0 26 27 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 37 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 40 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 43 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 44 45 1 0 0 0 0 M END > pirenzepine > -6.36 > -0.46 > 3.5496 > 59.71 > 0.08 $$$$ Molecule-1 Caco-2 3D 36 38 0 0 0 0 0 0 0 0 1 V2000 -2.1160 0.4890 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -0.7690 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 1.3230 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2770 0.9390 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2990 1.9010 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -1.3050 0.9410 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2980 -1.5670 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 -2.5330 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 1.0890 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 2.3610 -1.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 1.9840 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4420 0.1520 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3280 0.5100 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 0.1030 1.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 -2.0010 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 -2.1730 2.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4560 -1.0980 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3550 -1.6980 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 2.0560 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 0.6560 2.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 0.8770 2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6090 -0.0560 3.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 1.5740 2.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 1.6780 0.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 2.3470 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 3.2490 0.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 0.4820 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 -0.2390 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 0.1320 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1710 0.0680 0.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 -1.4270 -1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 -1.9820 -2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -1.0760 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6990 -1.3800 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1260 -1.8720 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5810 -2.7940 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 7 1 0 0 0 0 2 6 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 12 2 0 0 0 0 6 14 1 0 0 0 0 6 15 2 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 17 2 0 0 0 0 9 19 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 14 20 1 0 0 0 0 17 18 1 0 0 0 0 19 24 1 0 0 0 0 19 26 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 30 33 2 0 0 0 0 31 32 1 0 0 0 0 31 35 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > piroxicam > -4.45 > -0.07 > 3.17203 > 99.19 > 0.131579 $$$$ PNU200603 Caco-2 3D 32 34 0 0 0 0 0 0 0 0 1 V2000 -2.6320 0.9640 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5240 -0.1310 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0100 -1.4300 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 -1.6410 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 -0.5670 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 0.7390 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1550 1.5510 0.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 0.8150 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -0.5140 0.6940 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 1.3940 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9400 0.0880 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4170 1.3410 -0.6320 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8360 -0.9380 -0.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 1.9780 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6480 -2.3010 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 -2.6450 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 2.5570 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3650 1.4810 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8240 -0.8070 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5870 -1.9000 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 0.6100 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 2.4330 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 1.3640 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2350 -0.2680 1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2430 -0.9870 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0940 -0.3930 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 -0.8140 -1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8820 -1.6650 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 0.0750 -1.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1700 -1.3580 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 0.7530 -1.0590 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6720 0.2160 -2.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 4 16 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 17 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 23 1 0 0 0 0 10 22 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 21 24 2 0 0 0 0 21 31 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 25 28 1 0 0 0 0 25 27 2 0 0 0 0 27 30 1 0 0 0 0 27 29 1 0 0 0 0 29 32 1 0 0 0 0 29 31 2 0 0 0 0 M END > pnu200603 > -6.25 > -4 > 3.88552 > 69.89 > 0.117647 $$$$ Molecule-1 Caco-2 3D 41 41 0 0 1 0 0 0 0 0 1 V2000 0.6320 0.9460 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 2.0070 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 2.9750 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 -0.3120 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 -1.1330 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 1.0960 0.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 1.8100 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 2.6360 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 -0.5070 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 -1.4780 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 1.8630 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 1.4380 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 2.8920 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 0.5520 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 1.8840 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8170 0.4270 0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 1.2900 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3070 0.4870 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3320 0.6100 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7240 -0.0210 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 2.5040 0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 3.3880 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6330 -0.6920 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 -0.2970 0.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8330 0.1810 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1310 -0.4730 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3330 0.5750 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6520 -0.7520 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4930 -1.0890 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 -1.8420 -0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9990 -1.5980 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9970 -1.4360 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 -2.2900 1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1780 -2.4120 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7950 -1.6880 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6120 -3.2700 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 -2.5170 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 -3.5160 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 -2.1510 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 -2.5820 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 2.4970 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 15 41 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 21 22 1 0 0 0 0 23 26 1 0 0 0 0 23 30 2 0 0 0 0 24 25 1 0 0 0 0 24 31 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 31 33 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 M END > practolol > -6.05 > -1.4 > 4.01641 > 64.79 > 0.292683 $$$$ Molecule-1 Caco-2 3D 49 52 0 0 0 0 0 0 0 0 1 V2000 -2.9570 1.0120 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 -0.2280 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3660 1.0580 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8900 1.9940 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 2.1650 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 -0.2830 -0.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0850 -1.4020 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 -2.3570 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1170 -0.1310 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 2.0500 0.1050 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6650 3.3820 0.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 3.5150 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 4.1740 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2590 0.8470 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4910 -1.3380 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4860 -0.0690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 0.7780 -0.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2340 -2.4920 -0.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9100 0.0120 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5730 -0.8580 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5440 0.9230 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0000 0.0330 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 -0.4770 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 -0.5830 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 -1.3460 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 1.9670 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 2.1090 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 2.8640 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1850 -3.0570 -1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8290 -3.9360 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5570 -2.3500 -2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1770 -3.3750 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 -0.4920 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 -0.4430 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 -1.4400 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 1.8230 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 1.7490 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 2.7310 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 0.6390 -0.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 0.6110 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1620 -0.4220 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 1.5080 -1.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 -1.1440 1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 -1.0830 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3770 -0.6780 -0.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0950 -1.8910 1.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2950 -2.5650 2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9600 -1.5600 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9590 -1.9420 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 7 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 9 2 0 0 0 0 5 11 1 0 0 0 0 5 10 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 23 1 0 0 0 0 17 26 1 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 33 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 36 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 39 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 41 43 2 0 0 0 0 41 45 1 0 0 0 0 43 44 1 0 0 0 0 43 46 1 0 0 0 0 45 48 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 48 49 1 0 0 0 0 M END > prazocin > -4.36 > 1.88 > 4.96014 > 86.76 > 0.153846 $$$$ Molecule-1 Caco-2 3D 53 56 0 0 1 0 0 0 0 0 1 V2000 0.8290 -0.1520 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 1.1350 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 -0.0780 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 -1.3760 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 -2.3040 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1590 -1.2780 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 0.8490 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7100 1.7290 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 2.6470 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6280 1.0240 -2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 0.7770 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 -1.4860 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 -1.9860 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 -2.0820 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 0.6010 1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 1.5270 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -0.0560 2.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 0.8490 1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 -1.5490 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8070 -2.2090 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 -2.0690 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 -0.2070 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 2.0350 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 2.6590 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 2.6410 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1790 2.0530 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5720 2.4970 -1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 2.7710 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1090 0.5350 -1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 1.1850 -2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5370 -1.4410 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9690 -1.0470 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 -2.4560 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5060 -0.1260 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0970 0.1790 2.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5520 -0.6330 2.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 0.3780 2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 1.0700 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 1.3810 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2850 1.8200 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2800 1.5550 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9570 -0.5760 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7960 -0.9580 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9990 -0.8560 -1.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5870 -2.2570 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3710 -2.7370 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6540 -2.0330 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3130 -2.9380 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 -0.5890 -2.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 -0.2990 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 1.8780 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 0.4690 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1960 -0.4640 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 50 1 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 51 1 0 0 0 0 2 8 1 0 0 0 0 2 7 1 0 0 0 0 3 15 1 0 0 0 0 3 12 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 7 52 1 0 0 0 0 7 23 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 11 26 1 0 0 0 0 11 29 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 35 1 0 0 0 0 22 34 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 29 30 1 0 0 0 0 29 42 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 42 1 0 0 0 0 34 53 1 0 0 0 0 34 39 1 0 0 0 0 34 43 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 39 41 1 0 0 0 0 39 40 1 0 0 0 0 42 44 2 0 0 0 0 43 45 1 0 0 0 0 43 49 2 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 M END > progesterone > -4.37 > 3.48 > 3.58429 > 38.1 > 0.0714286 $$$$ Molecule-1 Caco-2 3D 40 41 0 0 1 0 0 0 0 0 1 V2000 -2.9410 -0.1360 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 0.3830 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 0.7450 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -1.5260 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 -2.2250 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5730 -0.4440 0.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 1.7770 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 2.1880 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 2.1340 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6600 2.8160 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3530 0.2350 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2000 0.9020 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4830 -2.0300 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6520 -3.0950 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 -0.5270 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 0.4490 -0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 -0.9210 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 2.6480 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3600 3.7150 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5730 -1.1500 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5800 -1.5400 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 -1.4770 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 -1.0980 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 -1.1950 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 -1.7980 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 -2.7900 -0.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 -3.0590 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 0.2980 0.8460 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 0.4560 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 0.5220 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2970 0.3540 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 1.9930 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 2.1930 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 2.6440 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 2.2120 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9540 -0.3800 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7720 -0.0130 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2730 -0.3650 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 -1.4050 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -1.4900 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 7 1 0 0 0 0 2 6 1 0 0 0 0 3 11 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 18 2 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 11 12 1 0 0 0 0 11 20 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 40 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 36 1 0 0 0 0 30 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 M END > propranolol > -4.58 > 1.55 > 3.62731 > 40.42 > 0.219512 $$$$ Molecule-1 Caco-2 3D 49 51 0 0 1 0 0 0 0 0 1 V2000 9.6510 -9.2980 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9920 -9.6300 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6060 -9.8580 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3390 -8.4080 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0190 -9.1190 -0.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2770 -10.5530 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9040 -10.7590 1.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2680 -9.5200 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -8.0750 -1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5380 -8.0030 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2370 -11.1090 2.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9660 -8.6290 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6770 -7.3840 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1790 -6.1270 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7050 -8.3620 -0.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1640 -5.4000 -0.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5680 -4.1320 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3410 -4.3820 1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4640 -3.3490 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1150 -7.9690 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3000 -10.8350 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1120 -11.1920 2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4640 -9.9420 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7670 -7.3920 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7580 -7.2510 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9260 -8.3050 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4620 -11.8090 2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 -8.3710 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2770 -7.1170 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3300 -5.4720 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6270 -6.4350 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6980 -5.1540 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6850 -3.5260 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7670 -3.4440 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1500 -5.0940 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6810 -4.7630 2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7450 -2.3940 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9260 -3.1570 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3660 -3.9200 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6580 -8.3210 -1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9560 -9.0970 -1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8970 -10.2820 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5900 -11.0980 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9420 -10.4940 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6840 -9.1770 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5600 -8.9750 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0000 -8.3890 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6490 -9.0050 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5080 -7.6700 -2.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 6 1 0 0 0 0 2 5 1 0 0 0 0 3 8 1 0 0 0 0 3 7 2 0 0 0 0 4 20 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 21 1 0 0 0 0 6 11 2 0 0 0 0 7 22 1 0 0 0 0 7 11 1 0 0 0 0 8 23 1 0 0 0 0 8 12 2 0 0 0 0 9 24 1 0 0 0 0 9 12 1 0 0 0 0 10 26 1 0 0 0 0 10 25 1 0 0 0 0 10 13 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 31 1 0 0 0 0 14 30 1 0 0 0 0 14 16 1 0 0 0 0 15 40 1 0 0 0 0 16 32 1 0 0 0 0 16 17 1 0 0 0 0 17 33 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 35 1 0 0 0 0 18 34 1 0 0 0 0 18 36 1 0 0 0 0 19 38 1 0 0 0 0 19 37 1 0 0 0 0 19 39 1 0 0 0 0 40 41 1 0 0 0 0 40 49 2 0 0 0 0 41 45 1 0 0 0 0 41 46 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 46 1 0 0 0 0 46 48 1 0 0 0 0 46 47 1 0 0 0 0 M END > propranolol_este > -4.48 > 3.02 > 4.12953 > 36.21 > 0.215686 $$$$ Molecule-1 Caco-2 3D 48 51 0 0 1 0 0 0 0 0 1 V2000 -1.6290 -0.7400 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 -1.2420 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3580 -1.6300 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 0.6030 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5760 1.3240 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 -0.3890 2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 -2.6400 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 -3.0840 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 -1.1530 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9190 -1.8260 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0780 -2.9460 -0.3050 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1320 1.0680 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6030 0.4220 1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 0.4290 2.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 -0.1240 3.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1030 -3.4700 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 -4.5350 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7690 0.1980 -1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5500 0.5650 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4580 2.3970 -0.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7850 -0.4110 0.9700 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 1.3220 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 2.3620 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 1.0640 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5410 2.5550 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4070 1.9680 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2490 2.2690 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8270 3.6070 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 -1.2020 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.9260 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 -1.7800 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 0.5000 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7910 -0.0870 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1880 1.0500 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 1.1730 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 -0.2910 -1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 1.4920 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3020 1.4270 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 2.5090 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 -0.6920 -2.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 -1.3070 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 -0.2240 -3.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 -0.4860 -3.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 0.3950 -3.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 1.0980 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9270 1.8600 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 -1.0730 2.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 -0.3980 -2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 7 2 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 12 2 0 0 0 0 6 47 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 9 10 1 0 0 0 0 9 18 2 0 0 0 0 11 16 2 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 45 1 0 0 0 0 13 22 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 20 25 1 0 0 0 0 21 32 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 36 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 37 1 0 0 0 0 35 46 1 0 0 0 0 35 37 1 0 0 0 0 35 36 1 0 0 0 0 36 48 1 0 0 0 0 36 40 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 M END > quinidine > -4.69 > 2.04 > 3.24527 > 43.77 > 0.117647 $$$$ Molecule-1 Caco-2 3D 43 43 0 0 0 0 0 0 0 0 1 V2000 4.0400 0.5230 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 -0.3520 -0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 1.5740 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6860 2.4180 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 0.3180 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6740 -0.5810 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9710 1.1650 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 0.0780 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 1.2810 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 1.8490 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 0.1370 0.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -0.7910 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 -1.6130 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 -1.2010 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6220 -0.1610 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1260 -0.2950 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7180 -1.0830 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1020 0.6540 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0960 1.3940 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5610 2.2180 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0530 1.6410 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6040 1.2670 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 0.1460 0.0330 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 -1.1650 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 -1.5170 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 -1.9960 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3670 -0.7350 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9200 -1.5470 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 0.1410 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 -0.4240 -0.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9100 -1.2000 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2980 -0.0210 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5780 1.1820 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8230 1.7390 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3100 -0.9280 -0.9370 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9920 -1.3910 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8310 1.7240 0.1350 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.6120 -1.9170 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4170 -2.5650 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7420 -2.5400 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9390 -1.4160 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8750 1.1140 -0.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9390 2.8770 0.6180 O 0 5 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 37 1 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 37 43 1 0 0 0 0 37 42 2 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 39 1 0 0 0 0 M CHG 1 37 1 M CHG 1 43 -1 M END > ranitidine > -6.31 > -0.12 > 5.12643 > 105.15 > 0.302326 $$$$ Molecule-1 Caco-2 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -0.5510 0.0610 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 -1.1460 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 1.2900 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3780 2.2330 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 0.0830 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -1.1050 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -2.0250 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3770 -2.3720 -0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 -2.3530 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 1.3210 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 2.2670 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6460 1.2480 -0.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5980 1.1560 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 -0.9270 0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 0.1230 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3540 0.1470 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 8 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 10 2 0 0 0 0 5 12 1 0 0 0 0 5 14 2 0 0 0 0 6 15 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 M END > salicylic_acid > -4.79 > -1.44 > 2.14424 > 61.71 > 0.1875 $$$$ Molecule-1 Caco-2 3D 43 46 0 0 1 0 0 0 0 0 1 V2000 -3.7890 -1.1770 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 -1.7700 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6180 0.3390 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 -2.0120 0.9810 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 -0.5320 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 0.5610 -0.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 0.7900 1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 1.7580 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 0.0830 2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 -0.1740 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7520 -1.0600 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 0.1720 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9970 0.3650 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6530 1.1390 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9760 0.4610 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4110 -0.6080 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 0.9530 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4020 1.9050 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0940 1.0020 0.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 1.3890 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 1.1560 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0350 1.9470 -0.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 -0.1860 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 2.3370 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 3.2640 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 2.1910 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9830 -0.6210 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 -0.0260 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8830 -0.9450 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 -0.6040 2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 2.4410 -0.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 3.1590 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 -1.8260 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 -2.1610 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4940 -2.1380 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 -2.7120 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 -2.5880 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 -3.5110 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7820 -1.6010 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9130 -2.4680 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4170 0.8950 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -0.7000 -2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 1.1110 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 40 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 3 41 1 0 0 0 0 3 7 1 0 0 0 0 3 6 1 0 0 0 0 5 42 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 43 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 23 27 2 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 27 28 1 0 0 0 0 27 33 1 0 0 0 0 29 30 1 0 0 0 0 29 35 2 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 33 37 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > scopolamine > -4.93 > 0.21 > 3.63309 > 57.35 > 0.152174 $$$$ Molecule-1 Caco-2 3D 45 46 0 0 1 0 0 0 0 0 1 V2000 1.6600 -0.7850 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 -0.8870 0.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 0.5840 -0.8270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 -1.3480 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 -1.4990 -1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 -2.5610 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -1.0790 -2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 -0.6610 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 0.9950 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 -0.1960 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 -2.5350 0.7920 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 -3.2150 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 -1.3550 -2.8300 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 -0.4180 -2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6360 -0.8330 0.9490 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 0.7340 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 2.2350 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 3.0410 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 2.0050 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6610 -0.2470 1.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8630 0.5160 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0100 -0.7850 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 0.8700 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 1.7300 0.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 1.5790 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 2.6590 1.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 1.9510 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 0.5810 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8220 -1.0760 1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4590 -2.0040 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6880 -0.2690 2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 2.1710 -1.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 2.3160 -2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6900 0.5910 -0.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7840 -0.1080 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1980 -1.2410 1.5890 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5830 -0.3810 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7170 -1.5120 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9980 -1.4230 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8670 1.2340 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 -0.1880 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 0.8760 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -1.5730 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 0.1510 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 1.3600 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 38 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 8 39 1 0 0 0 0 8 16 1 0 0 0 0 8 15 1 0 0 0 0 9 40 1 0 0 0 0 9 17 1 0 0 0 0 9 10 1 0 0 0 0 10 41 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 22 1 0 0 0 0 16 42 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 20 21 1 0 0 0 0 22 43 1 0 0 0 0 22 29 1 0 0 0 0 22 28 1 0 0 0 0 23 44 1 0 0 0 0 23 28 1 0 0 0 0 23 32 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 28 45 1 0 0 0 0 28 34 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 36 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 36 37 1 0 0 0 0 M END > sucrose > -5.77 > -3.34 > 3.49065 > 187.69 > 0.282609 $$$$ Molecule-1 Caco-2 3D 42 44 0 0 0 0 0 0 0 0 1 V2000 1.9090 0.4060 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6420 0.8560 -0.1710 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 1.4160 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 2.4500 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 -0.9300 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 -1.7150 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 -0.5310 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1290 -1.1940 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9150 1.7630 0.9160 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 1.5080 -1.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 1.0870 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1570 1.8860 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 -1.2620 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 -2.2960 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -0.2880 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 -0.2610 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7370 -1.2570 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2990 -2.1530 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.8080 -0.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 -0.6360 -0.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1260 -1.0640 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7600 -1.7990 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8300 1.0240 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2450 1.9150 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9570 0.0720 -0.1390 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6800 0.0940 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7460 0.2650 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2570 -0.2890 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2220 0.7320 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8760 1.7550 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6780 -1.6350 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 -2.4460 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6030 0.4350 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0470 -1.9420 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3600 -2.9750 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0110 -0.9190 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5180 1.4920 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3180 -1.2840 -0.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8930 -0.5850 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1130 2.7910 0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8050 3.4290 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6800 1.2760 0.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 9 2 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 19 23 2 0 0 0 0 20 25 2 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 28 31 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 33 2 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 38 1 0 0 0 0 37 40 1 0 0 0 0 37 42 2 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 M END > sulphasalazine > -6.33 > -0.42 > 5.67735 > 133.67 > 0.181818 $$$$ Molecule-1 Caco-2 3D 69 74 0 0 0 0 0 0 0 0 1 V2000 -1.2140 -2.2010 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -2.3450 0.9720 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 -3.1660 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2270 -1.2270 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 -0.4890 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 -3.3960 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 -1.4180 1.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 -1.9890 2.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 -0.8040 2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 -3.9140 -0.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 -3.1650 -1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 -3.8960 -2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3040 -1.2170 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 -3.8030 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 -4.8920 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 -3.4120 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 -0.5010 1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 -2.1930 -1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0240 -2.2330 -2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3120 -0.2190 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 -3.3380 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0480 -2.2540 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -3.7850 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 -0.2910 1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 -0.7680 2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 0.1540 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 0.0350 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4670 0.0020 -1.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2300 0.6760 0.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 -3.7500 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7610 -3.2860 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 -4.8350 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 -3.4210 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 0.5530 1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 0.7390 1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 0.9660 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 1.4210 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1030 1.1010 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9860 -0.8160 -2.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3340 -0.7180 -3.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0940 -1.8570 -1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9730 -0.4710 -2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3190 1.5390 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 1.1680 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3170 1.7300 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9250 1.3790 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7400 2.6550 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3960 2.0840 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7410 2.8370 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6710 3.3320 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9540 3.2970 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2860 4.1450 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9060 3.1420 2.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3270 2.7570 3.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8770 2.7970 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9100 4.2320 2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 1.8470 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 3.3440 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8440 3.5550 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6720 2.9240 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7440 2.7920 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3550 0.5480 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 4.3840 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3950 5.3490 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1660 4.1830 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8430 4.9950 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6740 0.3930 -0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9510 -0.5240 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6800 -0.4590 -0.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 6 1 0 0 0 0 3 11 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 6 14 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 11 12 1 0 0 0 0 11 18 2 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 17 24 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 20 29 2 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 30 1 0 0 0 0 24 25 1 0 0 0 0 24 34 1 0 0 0 0 26 27 1 0 0 0 0 26 36 2 0 0 0 0 28 39 1 0 0 0 0 28 38 1 0 0 0 0 29 43 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 34 35 1 0 0 0 0 34 44 2 0 0 0 0 36 37 1 0 0 0 0 36 44 1 0 0 0 0 38 45 1 0 0 0 0 38 43 2 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 40 1 0 0 0 0 43 47 1 0 0 0 0 44 48 1 0 0 0 0 45 46 1 0 0 0 0 45 49 2 0 0 0 0 47 53 1 0 0 0 0 47 51 2 0 0 0 0 48 58 2 0 0 0 0 48 57 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 53 54 1 0 0 0 0 57 60 2 0 0 0 0 57 62 1 0 0 0 0 58 59 1 0 0 0 0 58 63 1 0 0 0 0 60 61 1 0 0 0 0 60 65 1 0 0 0 0 62 67 1 0 0 0 0 62 69 2 0 0 0 0 63 64 1 0 0 0 0 63 65 2 0 0 0 0 65 66 1 0 0 0 0 67 68 1 0 0 0 0 M END > telmisartan > -4.82 > 2.41 > 5.28882 > 55.48 > 0.148649 $$$$ Molecule-1 Caco-2 3D 35 35 0 0 1 0 0 0 0 0 1 V2000 -1.6620 -0.7040 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 -1.4140 1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 0.3980 1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 0.7270 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1760 -1.1040 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 -1.9320 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 -1.1930 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 -1.7820 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 -1.5440 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 -2.7990 1.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 -3.1380 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 1.0800 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2680 -0.4240 -1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 0.2450 0.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 0.4840 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8430 0.6680 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6830 1.1920 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8730 2.1430 1.4530 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6200 2.5290 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7650 -0.8310 -2.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5140 -0.3100 -2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 0.5260 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 -0.2340 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 -1.2990 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 0.1470 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 -0.0960 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 0.1840 -1.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 0.6230 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 0.5900 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 -0.8930 -1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 2.0320 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8930 2.5980 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 2.3100 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 2.2910 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -1.0690 2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 35 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 10 11 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 22 31 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 M END > terbutaline > -6.38 > -1.07 > 3.14765 > 79.52 > 0.285714 $$$$ Molecule-1 Caco-2 3D 49 52 0 0 1 0 0 0 0 0 1 V2000 -0.3820 -0.6220 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 0.6300 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 -0.2280 -0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 -1.6990 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 -2.5920 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2020 -1.3500 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 0.3100 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 1.3860 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 2.3190 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 0.7930 1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 0.7240 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 -1.4250 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 -2.3460 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7140 -1.2100 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 -2.1340 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 -2.8460 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 -2.6310 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 -0.9370 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 1.5040 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 1.7210 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 2.3900 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 0.0410 -2.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 -0.7430 -2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 0.9480 -2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4940 -0.2920 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 1.8360 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 2.3120 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4610 2.5910 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8160 -0.2100 1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7000 1.4250 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0430 2.1730 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4810 1.9320 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5100 0.7160 -0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 -1.5270 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 -1.6670 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7450 -2.3660 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 -1.0860 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 -2.0070 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 1.1990 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7630 1.0760 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 2.0420 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8470 0.3100 2.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0470 -0.3330 2.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5530 -0.0600 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5950 -0.1540 1.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 -1.0690 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 1.2990 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 0.2400 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -0.3810 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 46 1 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 47 1 0 0 0 0 2 8 1 0 0 0 0 2 7 1 0 0 0 0 3 48 1 0 0 0 0 3 12 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 7 22 1 0 0 0 0 7 19 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 11 30 1 0 0 0 0 11 26 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 37 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 29 49 1 0 0 0 0 29 34 1 0 0 0 0 29 42 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 37 38 1 0 0 0 0 37 44 1 0 0 0 0 39 41 1 0 0 0 0 39 40 1 0 0 0 0 39 44 1 0 0 0 0 42 43 1 0 0 0 0 44 45 2 0 0 0 0 M END > tesosterone > -4.34 > 2 > 3.33275 > 42.35 > 0.0576923 $$$$ Molecule-1 Caco-2 3D 45 46 0 0 1 0 0 0 0 0 1 V2000 3.0190 1.4330 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 1.2740 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9840 0.4810 -0.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2950 2.6330 0.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 0.2280 -0.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 2.3500 -0.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4140 0.8590 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 1.7720 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 1.0320 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 -0.9300 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6450 -1.0340 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 -1.2520 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 3.4370 0.4550 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 -0.0530 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 -0.9270 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 0.7880 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3180 -0.2280 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3620 0.0420 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1520 -0.3080 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 -1.9000 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 -2.0010 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5900 -2.8800 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8080 -0.3650 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0600 -1.4680 -0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 -0.7120 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 -1.5020 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5860 -1.0740 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 -1.4700 1.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 -1.7600 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 0.4870 0.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 0.7680 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5570 0.2090 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2580 1.5180 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3370 1.3710 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0480 2.2900 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9000 1.8580 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1300 -0.2550 1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7750 -1.2520 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8460 0.4440 2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2180 -0.2930 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8690 -0.8330 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5510 -1.8300 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9440 -0.8680 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3710 -0.5660 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 0.4880 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 6 2 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 23 45 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 32 41 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 41 42 1 0 0 0 0 M END > timolol > -4.85 > 0.03 > 4.01515 > 100.74 > 0.23913 $$$$ Molecule-1 Caco-2 3D 54 56 0 0 1 0 0 0 0 0 1 V2000 6.6260 -8.4350 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6190 -7.4060 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8460 -9.7640 0.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4260 -7.9670 0.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9210 -7.6180 0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1170 -6.2250 -0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1740 -10.3270 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7860 -10.7420 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5610 -6.4130 -0.1010 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8410 -6.5570 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1020 -11.6480 1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8790 -12.0180 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2990 -7.0370 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1890 -12.5450 0.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2100 -5.8000 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5740 -7.8910 -1.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6310 -6.0770 -0.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4440 -6.7630 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9130 -6.6430 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1510 -8.2700 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3080 -6.0850 1.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6870 -10.5000 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7590 -9.6570 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 -10.3400 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8930 -11.0090 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6530 -6.0980 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6980 -5.8090 0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0920 -12.1050 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8050 -11.4520 2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5860 -11.8060 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -12.7590 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4420 -7.5240 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8210 -5.1800 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1360 -5.2120 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0470 -5.1740 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5720 -7.1060 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1890 -5.5920 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0590 -7.1350 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9730 -8.7640 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0660 -8.7090 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2550 -8.4760 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0450 -6.5000 2.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3190 -6.2610 2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4790 -5.0110 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2700 -9.1730 -1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0850 -9.8920 -2.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8890 -11.1810 -2.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5330 -11.4750 -1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4360 -11.9440 -3.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3190 -9.9090 -3.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2180 -9.4330 -2.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1260 -9.9020 -4.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1280 -9.8480 -2.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1590 -9.7950 -0.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 6 2 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 7 23 1 0 0 0 0 7 22 1 0 0 0 0 7 11 1 0 0 0 0 8 25 1 0 0 0 0 8 24 1 0 0 0 0 8 12 1 0 0 0 0 10 27 1 0 0 0 0 10 26 1 0 0 0 0 10 13 1 0 0 0 0 11 29 1 0 0 0 0 11 28 1 0 0 0 0 11 14 1 0 0 0 0 12 31 1 0 0 0 0 12 30 1 0 0 0 0 12 14 1 0 0 0 0 13 32 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 34 1 0 0 0 0 15 33 1 0 0 0 0 15 17 1 0 0 0 0 16 45 1 0 0 0 0 17 35 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 37 1 0 0 0 0 19 36 1 0 0 0 0 19 38 1 0 0 0 0 20 40 1 0 0 0 0 20 39 1 0 0 0 0 20 41 1 0 0 0 0 21 43 1 0 0 0 0 21 42 1 0 0 0 0 21 44 1 0 0 0 0 45 46 1 0 0 0 0 45 54 2 0 0 0 0 46 53 1 0 0 0 0 46 50 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 50 52 1 0 0 0 0 50 51 1 0 0 0 0 M END > timolol_ester > -4.6 > 1.74 > 3.98434 > 96.25 > 0.232143 $$$$ Molecule-1 Caco-2 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0470 1.3520 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 2.3630 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 0.6800 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 0.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -0.7710 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 -1.3730 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 1.3090 0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 -0.6690 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 -1.1300 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2320 1.3760 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -1.3910 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 -2.4710 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 7 2 0 0 0 0 3 5 1 0 0 0 0 4 10 2 0 0 0 0 4 8 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 M END > uracil > -5.37 > -1.11 > 1.84074 > 66.72 > 0 $$$$ Molecule-1 Caco-2 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 0.0010 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 0.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 1.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -0.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 0.1930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 1.2020 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 -0.2990 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -1.7200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 M END > urea > -5.34 > -1.64 > 1.2282 > 82.72 > 0.285714 $$$$ Molecule-1 Caco-2 3D 39 41 0 0 1 0 0 0 0 0 1 V2000 0.5410 -0.5240 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 -0.7250 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 0.0820 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 -0.9780 -1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 0.6250 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 -1.6790 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 -2.5950 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 -1.2500 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 0.2030 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 0.5340 1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 -0.1540 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 -0.7770 -1.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 -1.5430 -2.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 1.2750 -1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 0.8120 -2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2160 1.2520 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1580 0.7840 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 -2.0590 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 -0.2330 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 0.7300 1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9820 1.0530 2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 2.5330 -1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 3.0230 -2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 2.5160 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2260 2.9940 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3430 -3.0280 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 -3.8540 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3160 -3.4270 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4470 -2.5010 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 -1.5970 1.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 -0.1060 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 -0.4270 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8290 0.8360 1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 1.2350 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 3.1570 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3770 4.1250 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4430 0.4270 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5130 0.5190 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 -1.2590 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 39 1 0 0 0 0 2 6 1 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 13 2 0 0 0 0 4 12 1 0 0 0 0 5 14 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 9 20 1 0 0 0 0 9 19 2 0 0 0 0 10 11 1 0 0 0 0 12 19 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 16 17 1 0 0 0 0 16 24 2 0 0 0 0 18 26 1 0 0 0 0 18 30 2 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 33 2 0 0 0 0 22 23 1 0 0 0 0 22 35 2 0 0 0 0 24 25 1 0 0 0 0 24 35 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 31 32 1 0 0 0 0 31 37 2 0 0 0 0 33 34 1 0 0 0 0 33 37 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 M END > warfarin > -4.68 > 0.64 > 3.44953 > 59.47 > 0.146341 $$$$ Molecule-1 Caco-2 3D 32 33 0 0 1 0 0 0 0 0 1 V2000 -0.2330 -1.2750 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 -0.7470 0.1870 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 -1.3270 -1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 -2.3660 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3080 -0.7680 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 -0.4930 1.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 -1.6260 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 0.5750 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 1.2370 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 -0.7390 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 -0.7420 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 -1.0960 -0.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 -1.7260 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 -2.8060 -0.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 1.0790 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 0.5640 -1.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4030 0.2520 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5060 0.0460 2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0510 1.2770 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.2270 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 2.5470 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 3.1280 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 2.6630 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 2.9350 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 1.3590 -1.2940 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.6670 0.1180 0.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5840 0.3620 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9670 0.5860 -0.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 2.1720 -1.1340 N 0 5 0 0 0 0 0 0 0 0 0 0 -0.2350 -2.2800 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0410 -1.3850 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 -1.7500 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 8 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 10 31 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 32 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 15 21 1 0 0 0 0 15 20 1 0 0 0 0 16 25 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 20 28 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 29 2 0 0 0 0 26 27 1 0 0 0 0 M CHG 1 25 1 M CHG 1 29 -1 M END > zidovudine > -5.16 > -0.58 > 3.13791 > 96.33 > 0.151515 $$$$