11502996 -OEChem-12152013133D 65 68 0 0 0 0 0 0 0999 V2000 9.5862 -2.3747 1.0891 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0645 -0.2567 1.6984 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3419 0.0986 -0.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0618 2.1362 0.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1359 -0.4101 -1.0627 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7392 -1.3493 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3009 -0.9692 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6077 -0.2354 -1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 0.8878 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9927 0.7590 -0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 -0.0159 -2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 1.2442 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8433 -1.2372 0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9586 0.3745 -2.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7538 0.9385 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 0.4954 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7370 2.0722 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2337 0.2283 -1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9505 1.0740 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0096 0.3711 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4174 0.7907 1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0752 0.2641 1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5079 -0.1126 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4360 0.8415 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1643 -0.8467 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9080 -1.4338 1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5839 -1.2397 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7640 0.4744 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2362 -1.8009 0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8327 -1.6908 -1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2738 -2.1222 -1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0750 3.0448 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7671 -2.3396 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2322 -0.2594 1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6439 -1.8172 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0456 -0.4671 -2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9958 0.7382 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9056 1.4998 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7208 1.4479 -1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 0.1409 -2.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 -1.0873 -1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9334 1.3405 -2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5242 -0.3732 -3.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0567 2.9026 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8453 1.4572 2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6990 2.5463 1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 -0.0936 -2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 1.3927 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2862 -2.2951 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9541 0.9230 2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6759 -0.3917 1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0264 1.3028 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2485 -0.4017 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8609 -2.0458 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 -2.1883 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5296 1.1699 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5348 -2.8341 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1679 -2.5261 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5916 -0.8753 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4208 -2.4365 -2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9648 -1.2992 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5349 -2.9631 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8624 3.1553 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6014 4.0262 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4721 2.7746 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 49 1 0 0 0 0 2 13 2 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 24 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 14 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 2 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 29 2 0 0 0 0 26 55 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 M END > DB16123 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QDDQIPUKAXBMBX-UHFFFAOYSA-N/SDF?record_type=3d > CCCC1=CC=C(COC2=CC3=C(C=C2)C(C)=C(CN2CC(C2)C(O)=O)CC3)C(OC)=C1 > InChI=1S/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30) > QDDQIPUKAXBMBX-UHFFFAOYSA-N > C27H33NO4 > 435.564 > 435.240958547 > 5 > 65 > -0.021042925304841836 > 51.03120347280357 > 1 > 1 > 0 > 1 > 1-({6-[(2-methoxy-4-propylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl}methyl)azetidine-3-carboxylic acid > 4.70 > 2.6985182348980654 > -4.96 > 1 > 0 > 4 > 0 > 3.047537127332264 > 8.663001214866451 > 59.0 > 127.37639999999998 > 9 > 1 > 4.75e-03 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 $$$$