6674 -OEChem-05101812523D 63 66 0 1 0 0 0 0 0999 V2000 -1.0008 2.4037 0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5496 -3.0025 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 0.6314 2.8257 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3399 0.0447 2.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1581 -0.7204 0.9375 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2045 -0.9377 -0.3795 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9958 0.2236 -1.0244 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2735 -0.9460 -0.7886 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9365 0.3880 -0.3135 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4699 0.4478 -0.6742 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4050 -0.0906 -0.4759 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0708 -2.1543 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 -0.8002 -0.0682 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1425 1.6380 -0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5119 -1.6267 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3533 1.5001 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 -2.1024 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 -2.1207 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1656 1.7281 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5729 0.6259 -1.1425 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9715 0.2611 -2.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6816 0.4695 -2.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -0.7502 1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2111 1.8116 1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8597 0.5710 1.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9045 0.1610 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3855 2.1424 -1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9817 0.3711 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2710 -0.1673 1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2277 -0.8204 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3464 -1.0668 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8618 0.3789 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3822 0.1652 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9157 -2.9789 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8686 -2.5341 -1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2298 -0.8086 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2794 1.8563 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4834 2.5144 -0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0687 -1.9370 -1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0205 -2.0517 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 -2.9652 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6653 -2.3064 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6932 2.6325 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 1.7498 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 0.3697 -2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0461 0.2844 -2.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 -0.6082 -3.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4613 1.1563 -2.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7497 0.4322 -2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2105 -0.3743 -2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2857 1.3868 -2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9829 -1.5456 1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3449 -0.9049 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 1.9153 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8007 2.6841 1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7305 0.7036 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0806 -0.8959 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2796 2.4822 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 2.5230 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2904 2.6353 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1821 -0.1595 1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9289 1.4374 1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1756 -0.2992 3.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 25 2 0 0 0 0 4 29 1 0 0 0 0 4 63 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 18 1 0 0 0 0 13 23 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 39 1 0 0 0 0 15 40 1 0 0 0 0 17 18 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 24 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 M END > DB11622 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OHXPGWPVLFPUSM-KLRNGDHRSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C)[C@H](C)CCC(O)=O > InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 > OHXPGWPVLFPUSM-KLRNGDHRSA-N > C24H34O5 > 402.531 > 402.240624195 > 5 > 63 > 44.814142048999386 > 1 > 1 > 0 > 1 > (4R)-4-[(1R,3aS,3bR,5aS,9aS,9bS,11aR)-9a,11a-dimethyl-4,7,11-trioxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid > 3.37 > 3.639037217666666 > -4.76 > 0 > 4 > -1 > 4.348291549385737 > -6.942142125721629 > 88.50999999999999 > 108.01369999999994 > 4 > 1 > 7.05e-03 g/l > dehydrocholic > 0 $$$$