222528 -OEChem-10051720193D 68 71 0 1 0 0 0 0 0999 V2000 -0.1436 -1.8775 -0.9691 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8351 -1.3786 -2.1474 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3063 -0.9715 0.9957 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3646 1.0617 0.6271 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9963 0.0839 0.2091 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0138 1.0334 -0.5170 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3080 1.2189 0.2392 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9962 -0.1746 0.4080 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3876 -0.0593 1.1393 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1965 0.1908 -0.7690 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3382 -1.3063 0.3251 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0302 -1.2205 1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2908 0.9710 0.3806 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8618 2.2653 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2279 2.2114 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 1.6989 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5928 2.3273 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1406 -1.4203 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3987 0.5715 1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5231 -0.3694 -0.2764 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7968 0.4347 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 0.4013 2.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 -1.9361 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 -0.9132 -0.8449 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6199 -0.1495 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 -1.8491 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9757 -0.7470 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5488 -0.0974 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2442 0.5959 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0919 1.6433 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1945 -0.5396 -0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9377 -0.3250 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9341 -2.0127 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4964 -2.2105 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8713 -0.9997 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1857 1.1562 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4795 2.8176 -1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 2.9578 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 3.2051 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3527 1.9143 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 2.2294 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5430 1.8505 -2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 2.9950 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4708 2.8182 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -2.1862 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 -1.3060 1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9384 1.5234 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 -0.1535 2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 0.7175 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8345 0.1641 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9807 0.3448 -1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4946 1.1551 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 1.3326 2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6913 -0.3565 3.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1812 0.5705 3.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 -2.8729 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7525 -2.1942 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4311 -0.7863 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2605 -2.7534 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7532 0.9219 -1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3045 -0.5996 -2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8322 -2.4108 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8709 -1.9683 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3229 -2.3494 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2845 -2.2348 -2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6889 -0.5541 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9340 -1.8321 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6780 -0.5578 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 59 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 10 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 13 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 12 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 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 60 1 0 0 0 0 25 61 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 > DB03619 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KXGVEGMKQFWNSR-LLQZFEROSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C > InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 > KXGVEGMKQFWNSR-LLQZFEROSA-N > C24H40O4 > 392.572 > 392.292659768 > 4 > 68 > -0.9955361102810096 > 46.30045298852684 > 1 > 3 > 0 > 1 > (4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid > 3.30 > 3.7912592536666683 > -4.35 > 0 > -1 > 4 > -1 > 18.296396318179 > 4.651656794864149 > -0.3511899140388809 > 77.76 > 109.19679999999998 > 4 > 1 > 1.73e-02 g/l > tetrahydrofolic acid > 0 $$$$