31401 -OEChem-10051719383D 68 71 0 1 0 0 0 0 0999 V2000 1.6855 -3.3699 0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6807 1.4528 2.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3843 1.1684 -0.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4283 -0.8845 -0.6579 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0620 -0.9320 0.4172 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0600 0.0790 -0.1942 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2677 -1.0097 -0.3595 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9218 0.4148 -0.3529 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3176 0.4374 -1.0818 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2512 -0.1226 0.7744 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2522 -0.6434 -0.4473 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4237 1.4727 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 1.5082 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2272 -2.0647 0.2252 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9115 -2.1869 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3109 -1.6536 0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6032 -2.0322 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0268 1.8194 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4678 -0.2422 -1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5855 0.4731 0.3487 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7255 -0.2665 0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1553 0.1534 -2.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4630 2.1812 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3791 1.1112 1.0193 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6706 0.1483 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4387 1.9814 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0331 0.7706 1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6151 0.2361 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1972 -0.5894 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 -1.3088 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1034 0.6554 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9787 0.3124 1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1588 -0.7168 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2782 1.7760 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 2.2486 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 1.4213 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3658 2.5013 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3297 -1.9239 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5233 -2.8268 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9587 -2.7853 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0563 -2.1273 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5672 -1.9039 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 -2.4063 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2611 -2.7553 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 2.6200 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 1.8097 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.3026 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9982 -1.1960 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1235 0.5288 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9029 0.0246 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8992 -0.3006 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 -1.0118 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1342 0.0687 -3.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6161 -0.7746 -2.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6199 0.9638 -3.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9898 3.1435 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5921 2.3362 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3248 1.0912 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7967 -0.9369 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3479 0.5098 2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5608 -3.5013 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8905 2.4684 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 2.1936 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3996 2.4916 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 1.4658 2.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7372 0.4982 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9988 1.8622 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7617 0.8299 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 61 1 0 0 0 0 2 24 1 0 0 0 0 2 65 1 0 0 0 0 3 28 1 0 0 0 0 3 68 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 29 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 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 17 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 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 M END > DB01586 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RUDATBOHQWOJDD-UZVSRGJWSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O > InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 > RUDATBOHQWOJDD-UZVSRGJWSA-N > C24H40O4 > 392.572 > 392.292659768 > 4 > 68 > -0.9960714207831127 > 46.424384430421426 > 1 > 3 > 0 > 1 > (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid > 3.01 > 3.7133055236666674 > -4.30 > 0 > -1 > 4 > -1 > 18.296339908541825 > 4.595945733487658 > -0.5356636301705279 > 77.75999999999999 > 109.27379999999998 > 4 > 1 > 1.97e-02 g/l > biotin > 0 $$$$