247304 -OEChem-10051721073D 45 48 0 1 0 0 0 0 0999 V2000 5.2096 1.3567 0.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6052 2.1624 -0.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6218 -0.3491 0.4708 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8526 0.6418 0.1545 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2525 -0.6705 -0.3890 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7938 -0.8540 0.0287 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0454 0.3199 -0.5612 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2941 0.4913 -0.3682 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0666 1.8119 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2825 -1.7240 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 1.6953 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 -0.9905 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 -2.1795 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8503 0.7669 1.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5299 0.1496 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 -2.3628 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0631 -1.1292 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 1.2391 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4388 -1.2754 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7825 1.0781 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2933 -0.1780 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2668 -0.6331 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 -0.8441 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 0.2580 -1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3368 0.6952 -1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 1.8380 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4405 2.7692 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 -2.6002 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1263 -2.0715 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 1.8959 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 2.4993 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2299 -1.1261 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2199 -1.3911 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8258 -3.0277 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1685 -2.1950 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 1.7199 2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8439 0.7361 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4253 -0.0280 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 -2.6433 1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6830 -3.1946 -0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0987 1.1350 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0506 2.2306 -0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 -2.2582 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0781 2.9498 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0610 0.5157 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 41 1 0 0 0 0 2 20 1 0 0 0 0 2 44 1 0 0 0 0 3 21 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 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 7 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 M END > DB07706 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DILDHNKDVHLEQB-XSSYPUMDSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(O)=C3 > InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1 > DILDHNKDVHLEQB-XSSYPUMDSA-N > C18H24O3 > 288.3814 > 288.172544634 > 3 > 45 > -0.002133257491464063 > 33.08384555533665 > 1 > 3 > 0 > 1 > (1S,3aS,3bR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7,8-triol > 3.39 > 3.4419360066666673 > -3.75 > 0 > 0 > 4 > 0 > 13.072616959092134 > 9.670359586392452 > -0.8839974157007265 > 60.69 > 81.88559999999998 > 0 > 1 > 5.11e-02 g/l > tetrahydrofolic acid > 0 $$$$