11467403 -OEChem-12152013033D 58 61 0 1 0 0 0 0 0999 V2000 -10.1393 1.8905 -0.8921 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 -2.3684 0.0870 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 -0.4057 2.3575 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5561 -3.0722 1.3616 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 -3.0795 -1.1309 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9143 -0.3023 -0.5781 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3701 1.7251 -0.9559 N 0 0 1 0 0 0 0 0 0 0 0 0 4.4340 0.3288 -0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3640 0.5838 -1.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3646 2.3459 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 1.1644 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8465 0.4977 -1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8466 1.9566 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5404 -0.7533 -0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6614 -1.0073 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5397 0.8998 1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -0.1806 1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8359 1.6630 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 -1.7478 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 -1.4988 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 -1.5265 -1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8836 0.4956 3.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1408 -1.0102 0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8601 -1.0379 -1.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6489 -0.7799 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6653 -0.0597 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0332 0.4292 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7140 1.2925 1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6080 0.0130 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9862 1.7455 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8801 0.4662 -1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5693 1.3325 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 1.5538 -2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1764 -0.1602 -2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1785 2.8807 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1286 3.0655 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0414 -0.3816 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3895 0.3374 -2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0405 1.0964 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3901 2.8082 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 -1.3861 -1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 1.5776 2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2509 2.5939 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1939 0.8294 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2508 1.5527 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4748 -1.6772 2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0387 -1.7145 -2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6962 -0.8327 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2503 -0.8585 -2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 1.5148 3.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 0.1651 4.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8583 0.4492 3.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7973 -0.9846 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1677 0.7136 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2707 1.6187 2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1002 -0.6724 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5119 2.4197 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3237 0.1334 -2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 17 1 0 0 0 0 3 22 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 16 2 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 24 2 0 0 0 0 21 47 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 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 28 55 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 M END > DB16042 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HIBWHHQXUSKNOV-UHFFFAOYSA-N/SDF?record_type=3d > COC1=C(C=C2CCN(C)CCC2=C1)S(=O)(=O)C1=CC=C(OCC2=CC=C(Cl)C=C2)C=C1 > InChI=1S/C25H26ClNO4S/c1-27-13-11-19-15-24(30-2)25(16-20(19)12-14-27)32(28,29)23-9-7-22(8-10-23)31-17-18-3-5-21(26)6-4-18/h3-10,15-16H,11-14,17H2,1-2H3 > HIBWHHQXUSKNOV-UHFFFAOYSA-N > C25H26ClNO4S > 472.0 > 471.1271072 > 5 > 58 > 0.7971061057722566 > 50.63660419474786 > 1 > 0 > 0 > 1 > 7-{4-[(4-chlorophenyl)methoxy]benzenesulfonyl}-8-methoxy-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine > 4.57 > 5.211202200666666 > -6.21 > 1 > 1 > 4 > 1 > 7.594247157978495 > 55.84 > 128.54129999999998 > 6 > 0 > 2.89e-04 g/l > 2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate > 0 $$$$