91810598 -OEChem-12131915143D 63 67 0 1 0 0 0 0 0999 V2000 2.7326 -0.7917 -0.5258 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 -1.3235 1.6691 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 2.8122 -0.9546 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4275 2.0179 0.4769 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2209 1.9920 -2.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5610 -1.5727 -1.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2852 1.0979 0.1379 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4795 0.1341 1.0497 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6764 0.4210 0.2195 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9800 0.5754 1.2295 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8106 -0.0090 1.6849 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6594 0.5385 -0.1871 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3834 -0.0277 2.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 1.1067 -1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 1.4272 -1.2087 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2156 0.7395 -0.0666 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3865 2.5441 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 1.2713 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 -0.2751 2.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 -1.7280 0.3032 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7405 -0.4067 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9811 -0.7185 2.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 2.0744 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8881 0.7291 -1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 -3.0995 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1351 1.1548 -1.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8171 -1.1463 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9443 -0.0230 -1.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 -3.5858 -1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5321 -0.9542 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2511 -4.9741 -1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4432 -0.8587 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0025 1.5944 1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 0.6276 2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5236 -0.4879 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2454 0.8136 2.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1728 -0.9545 2.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 0.1248 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 1.8352 -1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2897 1.2408 -2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9686 2.5968 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4161 2.9876 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8739 3.2064 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2441 -0.5272 3.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4724 -1.7506 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4423 -1.3566 2.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3494 2.9398 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1803 2.2133 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7156 2.1274 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5277 1.4303 -2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6071 3.3040 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 -3.8118 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7455 -3.0648 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2731 1.4525 -2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4264 0.1292 -1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1767 -1.9454 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4074 0.0484 -2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.8954 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8937 -3.6076 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3840 1.8835 -3.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7899 -5.7035 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 -5.3001 -2.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1991 -4.9805 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 51 1 0 0 0 0 4 18 2 0 0 0 0 5 26 1 0 0 0 0 5 60 1 0 0 0 0 6 30 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 26 1 0 0 0 0 19 22 2 0 0 0 0 19 44 1 0 0 0 0 20 25 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 27 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 28 2 0 0 0 0 24 50 1 0 0 0 0 25 29 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 30 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > DBMET02914 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OFBFHEDLHIWDQX-KWVAZRHASA-N/SDF?record_type=3d > [H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)C=C[C@]12C > InChI=1S/C25H32O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h6-10,16-18,20-22,26,28H,4-5,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1 > OFBFHEDLHIWDQX-KWVAZRHASA-N > C25H32O6 > 428.525 > 428.21988875 > 6 > 63 > 46.34993239403463 > 1 > 2 > 0 > 1 > (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17,19-trien-16-one > 2.05 > 2.3719683436666648 > -3.68 > 0 > 5 > 0 > 14.903062548235708 > 13.7467102096124 > -2.8561062976628175 > 93.06 > 117.22639999999998 > 4 > 1 > 8.89e-02 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 $$$$