63050 -OEChem-01072116183D 58 61 0 1 0 0 0 0 0999 V2000 1.2867 -0.2501 -1.3834 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1164 -0.1575 -1.9284 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3224 -2.3279 1.4035 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 2.1153 2.1271 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3007 -1.8810 0.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7559 -0.7907 0.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2010 -0.1644 -1.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 -0.3513 0.2006 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9725 0.8771 -0.1047 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4261 0.8081 0.5336 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1751 -0.4550 -0.0147 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1640 0.0819 -0.5260 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8779 2.0662 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1434 -1.5892 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3013 1.5961 -0.1860 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3154 -1.7526 0.1065 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6605 -0.5476 0.5159 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2122 2.0967 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 -0.5345 1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6579 2.0518 0.7057 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3477 0.7967 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3800 -0.6987 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8918 2.4546 -1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7761 -0.8400 2.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3848 -1.6967 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4769 0.9061 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6960 0.0491 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5089 -1.5877 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1503 -0.2748 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8124 0.9188 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3297 0.7367 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8449 2.3015 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5668 2.9659 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1010 -1.5176 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7142 -2.4948 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9052 1.7533 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 -2.5062 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 2.9485 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 2.2745 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 -0.5246 2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7943 0.2467 2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6277 -1.4966 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1658 2.9523 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 2.4318 -2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8975 2.1527 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9516 3.4995 -0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7705 -0.5737 2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 -0.2868 2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6407 -1.9004 2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0651 -1.1157 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -2.6964 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0225 -3.0018 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9313 1.8700 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9117 0.3467 -1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7115 0.9096 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6367 2.1048 2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9794 -2.4551 -1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6107 -1.0147 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 50 1 0 0 0 0 3 16 1 0 0 0 0 3 52 1 0 0 0 0 4 20 1 0 0 0 0 4 56 1 0 0 0 0 5 22 2 0 0 0 0 6 27 1 0 0 0 0 6 58 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 57 1 0 0 0 0 M END > DBMET01645 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RVBSTEHLLHXILB-QODHSQIYSA-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](O)C2=CC(=O)C=C[C@]12C > InChI=1S/C22H29FO6/c1-11-6-13-14-8-16(26)15-7-12(25)4-5-19(15,2)21(14,23)17(27)9-20(13,3)22(11,29)18(28)10-24/h4-5,7,11,13-14,16-17,24,26-27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16-,17+,19+,20+,21+,22+/m1/s1 > RVBSTEHLLHXILB-QODHSQIYSA-N > C22H29FO6 > 408.466 > 408.194816817 > 6 > 58 > -4.302707188933942e-06 > 41.92952932414083 > 1 > 4 > 0 > 1 > (1R,2R,3aS,3bS,5R,9aS,9bR,10S,11aS)-9b-fluoro-1,5,10-trihydroxy-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 > 0.4507586126666677 > 0 > 0 > 4 > 0 > 13.447895287009743 > 12.421325717819666 > -3.006628523838568 > 115.06 > 104.00839999999997 > 2 > 1 > N-demethyldiltiazem > 0 $$$$