71415 -OEChem-10051719103D 57 60 0 1 0 0 0 0 0999 V2000 1.2569 -0.4581 -1.2763 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 3.0375 0.0859 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0734 -0.1721 -1.9593 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0486 -1.9784 1.7583 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2027 0.1392 0.6607 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9689 -2.2573 -0.2822 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 -0.7432 -1.5127 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9146 -0.1362 0.2013 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9446 0.9850 -0.2319 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4263 0.9048 0.4567 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0997 -0.4651 0.1011 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1859 0.2783 -0.6028 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7818 2.2486 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2694 -1.4805 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1723 1.8403 -0.6102 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1529 -1.6718 0.3774 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5604 -0.5795 0.6932 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3125 2.0851 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2292 -0.1206 1.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7233 1.9883 0.5882 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3429 0.6593 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4533 -0.3911 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2863 2.5396 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6166 -0.6224 2.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 -1.8610 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4818 0.5969 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7483 -1.7433 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3555 -1.9267 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 -0.6958 -0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7475 0.8919 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 0.9778 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8277 2.5561 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3734 3.0898 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1929 -1.5545 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9022 -2.3096 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2347 2.1982 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 -2.5602 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8723 3.0341 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3628 2.1456 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8184 -1.0018 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3361 -0.1222 2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 0.7567 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7101 2.1186 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1408 3.6254 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2681 2.3418 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2945 2.2857 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 -1.5880 2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6424 -0.4745 2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9969 0.1486 2.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 0.4008 -2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7535 -2.8037 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4955 -2.7793 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0090 1.4895 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9646 -2.4546 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8436 -1.6742 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7786 -2.8781 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6792 -1.6677 -0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 20 1 0 0 0 0 3 12 1 0 0 0 0 3 50 1 0 0 0 0 4 16 1 0 0 0 0 4 52 1 0 0 0 0 5 22 2 0 0 0 0 6 27 1 0 0 0 0 6 57 1 0 0 0 0 7 29 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 23 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 28 2 0 0 0 0 25 51 1 0 0 0 0 26 29 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 M END > DB00223 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WXURHACBFYSXBI-XHIJKXOTSA-N/SDF?record_type=3d > [H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C > InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1 > WXURHACBFYSXBI-XHIJKXOTSA-N > C22H28F2O5 > 410.4515 > 410.190480416 > 5 > 57 > -4.263958900140676e-06 > 40.91822558855766 > 1 > 3 > 0 > 1 > (1R,2S,3aS,3bS,5S,9aS,9bR,10S,11aS)-5,9b-difluoro-1,10-dihydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 1.91 > 1.3418503866666678 > -3.68 > 0 > 0 > 4 > 0 > 13.460488723827968 > 12.42260640280769 > -3.3301756738819575 > 94.83000000000001 > 102.31629999999998 > 2 > 1 > 8.53e-02 g/l > biotin > 0 $$$$