68952 -OEChem-10061700143D 68 72 0 1 0 0 0 0 0999 V2000 2.5353 -0.0914 0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3156 1.4222 0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2476 -1.0587 0.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7280 1.4476 1.4109 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9256 1.0891 0.1001 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0724 -0.0610 -0.1429 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3025 0.8055 -0.5023 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8831 -0.4798 0.1562 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4662 -1.3132 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3248 0.5579 0.5104 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1562 2.3298 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 -1.6667 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2817 -0.8331 -0.4397 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3011 2.0294 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 1.9755 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3346 -0.3830 -1.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6270 1.6657 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2205 0.3722 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8782 -2.0528 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3494 -2.2489 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5026 0.3091 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1167 -1.0042 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6817 0.4582 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 -0.3474 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1891 0.2311 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3805 -0.6046 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5526 -0.6655 -1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7172 -0.0289 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9940 -1.1267 -1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7411 -0.7276 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 1.1998 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2045 0.6432 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0268 -0.2603 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 -1.1508 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2014 -2.1674 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 0.5231 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 3.2378 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2338 2.4822 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8501 -2.0533 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2445 -2.4923 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1486 -1.1023 -1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 2.2158 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 2.6957 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8702 2.8842 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3908 2.1892 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7516 0.4708 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0549 -1.2041 -1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 -0.6901 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5138 1.5801 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2894 2.5212 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7554 -1.9327 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3392 -2.9637 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7382 -3.0849 0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5123 -2.4711 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 -1.3745 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8718 -0.3473 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1968 1.1276 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2991 1.2659 0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1586 0.2787 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2777 -1.6252 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4189 0.3256 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -1.3532 -1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9076 -0.2070 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7566 1.0538 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4403 -0.6752 -2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0342 -2.2147 -1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1291 -1.6239 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5943 -0.0762 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 21 1 0 0 0 0 2 57 1 0 0 0 0 3 22 2 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 22 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 27 29 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 30 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 M END > DB13185 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KHKDIUPVDIEHAH-KXLSUQFWSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=C(O)C(=O)CC[C@]4([H])[C@@]3([H])CC[C@]12C)OC(=O)CCC1CCCC1 > InChI=1S/C26H38O4/c1-26-15-14-18-17-9-11-22(27)25(29)20(17)8-7-19(18)21(26)10-12-23(26)30-24(28)13-6-16-4-2-3-5-16/h16-19,21,23,29H,2-15H2,1H3/t17-,18-,19-,21+,23+,26+/m1/s1 > KHKDIUPVDIEHAH-KXLSUQFWSA-N > C26H38O4 > 414.586 > 414.277009704 > 3 > 68 > 48.90161690216168 > 1 > 1 > 0 > 1 > (1S,2R,10R,11S,14S,15S)-6-hydroxy-15-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl 3-cyclopentylpropanoate > 4.43 > 5.289947607333334 > -5.04 > 0 > 5 > 0 > 9.227898637739122 > -3.691977135836548 > 63.60000000000001 > 116.85089999999995 > 5 > 0 > 3.77e-03 g/l > steranabol > 0 $$$$