14726612 -OEChem-10241917383D 55 58 0 1 0 0 0 0 0999 V2000 -3.1389 -0.2380 -1.9762 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1272 -1.8723 1.7582 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7068 2.3928 1.6722 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4652 -1.5807 0.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8770 -0.5854 -0.4595 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0578 -0.6142 -1.7716 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9644 -0.1694 0.1873 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0316 0.9525 -0.3184 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3649 0.9413 0.3261 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0591 -0.4269 -0.0011 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2455 0.1845 -0.6202 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3011 -1.5170 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 -1.6490 0.3540 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8933 2.2070 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5499 -0.4888 0.5210 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3126 1.7283 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1988 2.1242 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2552 -0.0824 1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6461 2.1039 0.2798 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2801 0.7605 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4962 -0.4743 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 -0.5398 2.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2158 -1.7633 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3984 0.7059 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7841 0.2970 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 -1.8175 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0159 -0.5791 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 0.8051 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 1.0594 1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1304 -0.4576 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 -1.6447 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9094 -2.3429 0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 -2.5530 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5591 3.0031 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 2.6065 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0031 2.1137 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6031 2.1489 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7325 3.0630 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 2.1159 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9088 0.7582 1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7423 -0.9917 2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3495 0.0419 2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1844 2.9129 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6830 -0.2897 2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 0.1531 2.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 -1.5378 2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 -2.7128 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1592 -1.2094 -2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4023 -2.6706 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8839 1.6045 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7333 0.8951 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9532 0.9400 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7581 -2.7646 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6432 2.3872 1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6782 -0.0408 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 48 1 0 0 0 0 2 13 1 0 0 0 0 2 49 1 0 0 0 0 3 19 1 0 0 0 0 3 54 1 0 0 0 0 4 21 2 0 0 0 0 5 25 1 0 0 0 0 5 55 1 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 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 20 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 M END > DBMET02853 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LJGWPGVRXUUNAG-UJXAPRPESA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@@H](O)C2=CC(=O)C=C[C@]12C > InChI=1S/C21H28O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,22,24-25,27H,4,6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1 > LJGWPGVRXUUNAG-UJXAPRPESA-N > C21H28O6 > 376.449 > 376.188588622 > 6 > 55 > 39.67814769528293 > 1 > 4 > 0 > 1 > (1R,3aS,3bS,5R,9aR,9bS,10S,11aS)-1,5,10-trihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 0.80 > 0.042178857333332875 > -2.49 > 0 > 4 > 0 > 13.789193868415774 > 12.581237613993244 > -2.85146035178754 > 115.06 > 100.00879999999997 > 2 > 1 > 1.22e+00 g/l > (1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-2H,3H,3aH,3bH,9bH,10H,11H-cyclopenta[a]phenanthren-7-one > 0 $$$$