5459840 -OEChem-09132218133D 78 81 0 1 0 0 0 0 0999 V2000 0.0740 0.7619 1.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7097 -2.6146 -1.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4566 3.2522 -1.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3486 -1.7014 -1.2727 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 -2.1260 2.2112 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8622 1.6781 0.2677 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1614 1.7391 1.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4345 -0.8485 -0.4825 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3110 -0.5972 0.8545 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9080 -0.6962 -0.0240 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3997 0.1534 -0.4336 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9215 -0.1544 -0.7266 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0140 0.2127 -1.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 -0.7164 0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4713 -1.4842 1.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9367 -1.3882 1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 0.1499 -1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6950 -0.3349 0.6087 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9746 -1.2277 -0.9727 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1803 -2.2682 -1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5922 0.9943 -1.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5588 -1.4497 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8585 0.9715 1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0914 -1.4534 -1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0368 -1.3835 1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7559 2.2919 -0.7357 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4043 -1.1069 -0.3769 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5201 2.0653 0.5688 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8848 -0.4949 -2.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8504 0.3402 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2897 0.4036 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8232 1.8327 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9752 2.5281 1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8354 2.6711 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 0.3735 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3310 1.1773 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2553 1.2208 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 0.0871 -2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 -1.1460 2.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 -2.5291 1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3718 -2.3917 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5264 -0.7902 2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7356 -0.7412 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8142 1.0047 -2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6990 -0.7186 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -2.4755 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 -3.0713 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5595 -2.3795 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0395 1.2021 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5849 0.6712 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1279 -2.0493 2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8885 1.3261 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4711 0.7672 2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7777 -1.3121 -2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1429 -1.7622 -1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5194 -2.2896 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7759 2.7248 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 0.8745 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 -1.6884 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5799 3.0023 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8076 -0.6292 -2.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7389 0.5836 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1155 -0.9208 -2.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0450 -3.1378 -0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 0.8005 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8030 0.9154 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9466 3.3893 -2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0565 -2.6135 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3268 1.5515 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3534 -0.1675 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9725 -0.1064 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9565 2.7381 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9252 1.9244 2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4344 3.4808 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8291 2.8984 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3859 2.1564 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3552 3.6215 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7023 1.3096 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 58 1 0 0 0 0 2 19 1 0 0 0 0 2 64 1 0 0 0 0 3 26 1 0 0 0 0 3 67 1 0 0 0 0 4 27 1 0 0 0 0 4 68 1 0 0 0 0 5 25 2 0 0 0 0 6 28 1 0 0 0 0 6 69 1 0 0 0 0 7 32 1 0 0 0 0 7 78 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 36 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 22 2 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 25 1 0 0 0 0 18 45 1 0 0 0 0 19 27 1 0 0 0 0 19 29 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 23 28 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 27 30 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 M END > DB16935 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NKDFYOWSKOHCCO-YPVLXUMRSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@](C)(O)[C@H](O)CCC(C)(C)O > InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1 > NKDFYOWSKOHCCO-YPVLXUMRSA-N > C27H44O7 > 480.642 > 480.308703757 > 7 > 78 > -8.256969105879291e-07 > 53.80567097097134 > 1 > 6 > 0 > 0 > (1S,3aS,5aR,7R,8S,9aR,9bR,11aR)-3a,7,8-trihydroxy-9a,11a-dimethyl-1-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-5-one > 1.30 > 0.6098622046666675 > -3.06 > 0 > 0 > 4 > 0 > 13.736227583537854 > 13.257504636773962 > -2.627423734269491 > 138.45000000000002 > 128.8758 > 5 > 0 > 4.15e-01 g/l > 6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide > 0 $$$$