5870 -OEChem-10051719203D 42 45 0 1 0 0 0 0 0999 V2000 -4.9401 -1.1744 -0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8571 -0.1348 0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 0.6758 -0.3013 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6433 -0.5947 0.2927 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5246 0.7795 0.0820 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2261 -0.4418 -0.5345 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9753 -1.8030 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9678 1.7930 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 -1.7829 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1301 2.0683 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0819 -0.3164 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3372 1.1746 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6263 -0.7077 1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7253 -0.3650 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5584 2.1624 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3432 0.8780 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -1.5076 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7314 0.9386 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 -1.4320 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5147 -0.2099 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0379 0.6094 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 0.7606 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1354 -0.3677 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1837 -1.8168 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 -2.7366 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8045 2.7041 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8924 2.0584 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 -2.0095 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 -2.6075 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4271 2.9514 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 2.0872 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6322 1.3836 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1042 1.5115 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 -0.7587 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 0.1296 2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1521 -1.6164 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5278 2.4451 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0786 2.9638 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 -2.4807 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1964 1.8973 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5218 -2.3341 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0971 0.7897 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 20 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 M END > DB00655 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DNXHEGUUPJUMQT-CBZIJGRNSA-N/SDF?record_type=3d > [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 > InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 > DNXHEGUUPJUMQT-CBZIJGRNSA-N > C18H22O2 > 270.3661 > 270.161979948 > 2 > 42 > -0.00047080161420382806 > 31.24404121393373 > 1 > 1 > 0 > 1 > (3aS,3bR,9bS,11aS)-7-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one > 4.03 > 4.309029034000001 > -4.84 > 0 > 0 > 4 > 0 > 10.326957542101795 > -5.448299376893846 > 37.3 > 79.0824 > 0 > 1 > 3.94e-03 g/l > tetrahydrofolic acid > 1 $$$$