118753367 -OEChem-12131915153D 66 70 0 1 0 0 0 0 0999 V2000 2.6508 -0.2697 -0.7818 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3723 -1.1687 1.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 2.9503 -0.5204 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 2.4405 0.7895 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 -2.7468 -2.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7963 3.0304 -1.7227 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3363 -2.0171 -1.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0186 1.2744 0.2487 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3358 0.0708 0.9373 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1563 0.2954 1.2177 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4755 0.7496 0.1979 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8950 0.5402 -0.1460 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2724 -0.2543 2.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6794 0.0440 1.5427 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3303 1.4731 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2011 1.6439 -1.0070 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4576 0.6787 0.0440 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7502 -0.9151 1.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9682 2.5779 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2584 -0.8018 2.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5002 1.8027 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9301 -0.5578 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 -1.2780 -0.1596 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8913 1.9310 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1412 0.7737 -1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9611 -2.6468 -0.5943 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8130 2.0286 -1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8512 -1.4189 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0577 -0.0811 -1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4857 -1.2342 -0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7986 -3.7648 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3639 -5.1500 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3877 -0.7962 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2808 1.1694 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 -0.3865 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 0.4000 2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 -1.2930 2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2576 0.6081 2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5231 0.6080 -1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 2.3479 -1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6030 1.6022 -2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 -1.0148 2.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5216 -1.8374 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 2.5085 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0414 2.8471 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3594 3.4251 0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4949 0.0126 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6273 -1.7205 2.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4845 -1.1168 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3127 2.0702 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9480 1.8679 1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7916 2.8498 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8846 1.6194 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 3.5877 -1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 -2.7702 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9144 2.3477 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 1.1123 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1548 -2.2903 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5144 0.0558 -2.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8547 -3.6355 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7272 -3.7193 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5076 -3.4986 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 3.1386 -2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 -5.2977 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9266 -5.9176 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2988 -5.3120 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 14 1 0 0 0 0 2 23 1 0 0 0 0 3 16 1 0 0 0 0 3 54 1 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 62 1 0 0 0 0 6 27 1 0 0 0 0 6 63 1 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 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 33 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 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 17 22 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 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 27 1 0 0 0 0 22 28 2 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 29 2 0 0 0 0 25 53 1 0 0 0 0 26 31 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 M END > DBMET02915 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OBFKEHNWUXWRPI-BZGQYQIDSA-N/SDF?record_type=3d > [H][C@@]12C[C@H]3OC(O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C)C(O)CC > InChI=1S/C25H34O7/c1-4-17(28)22-31-20-10-16-15-6-5-13-9-14(27)7-8-23(13,2)21(15)18(29)11-24(16,3)25(20,32-22)19(30)12-26/h7-9,15-18,20-22,26,28-29H,4-6,10-12H2,1-3H3/t15-,16-,17?,18-,20+,21+,22?,23-,24-,25+/m0/s1 > OBFKEHNWUXWRPI-BZGQYQIDSA-N > C25H34O7 > 446.54 > 446.230453435 > 7 > 66 > 47.724825708111 > 1 > 3 > 0 > 1 > (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-(1-hydroxypropyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one > 1.39 > 1.887687859333333 > -3.15 > 0 > 5 > 0 > 13.90312050877027 > 13.257030668702539 > -2.851415369464431 > 113.29 > 117.36089999999997 > 4 > 1 > 3.13e-01 g/l > (1S,2S,4R,8S,9S,11S,12S,13R)-6,11-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one > 0 $$$$