9848818 -OEChem-10051721303D 79 82 0 1 0 0 0 0 0999 V2000 6.5664 2.6004 0.0345 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5513 1.0280 -3.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5305 3.4214 2.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 -2.0313 -0.4278 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2281 3.4359 -1.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9994 3.1947 1.2857 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1615 2.3768 -0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7977 -0.2329 1.0427 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 -0.3451 -0.8110 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8402 -1.6704 -0.1180 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7446 -0.2463 -1.1059 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5165 -0.3560 0.2539 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0747 -0.2170 0.0723 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6897 -1.4560 -0.0117 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3927 1.1159 -0.6803 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5644 -1.7351 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0871 -1.6070 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1126 1.0518 -1.8509 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2224 -0.2331 -1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 -0.8464 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6236 1.2279 -2.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8368 -0.2040 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -2.9374 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 -2.6760 0.3452 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1480 2.3670 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6472 -1.4127 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5605 1.0286 2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8922 2.3042 1.5192 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0118 -2.5136 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -2.9650 1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7074 -1.3710 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1849 -1.2745 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1990 0.0889 0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4447 1.0891 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0023 0.4860 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0158 -1.0817 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1825 0.4994 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8739 -0.6706 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4635 1.1193 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2124 -0.9327 1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3698 -2.6782 1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5196 -1.5680 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 -2.5171 0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6812 1.9136 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5487 -0.7927 -2.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 0.8065 -2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 -0.0790 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 -1.5956 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8296 2.1967 -2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0041 0.4879 -2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9178 -0.2378 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6228 -1.1061 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5882 -2.9978 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9675 -3.8472 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2233 -2.9907 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1876 -3.5638 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4690 3.2646 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0799 2.5211 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1474 -1.5593 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5646 -2.3498 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7124 -1.2640 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5178 1.0448 2.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1612 0.9871 3.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9734 2.3562 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -3.4514 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 -2.3974 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7643 1.8757 -3.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -2.0574 2.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4903 -3.4903 2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2244 -3.6302 2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7517 4.2260 1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6415 -1.5155 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2495 -0.4056 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2434 0.3416 1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5334 0.4897 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7597 -0.8311 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1292 0.6856 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5110 1.3313 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9560 3.1460 -2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 34 1 0 0 0 0 2 18 1 0 0 0 0 2 67 1 0 0 0 0 3 28 1 0 0 0 0 3 71 1 0 0 0 0 4 32 2 0 0 0 0 5 79 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 74 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 13 26 1 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 14 38 1 0 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 32 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 33 34 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 M END > DB08834 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BHTRKEVKTKCXOH-LBSADWJPSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C > InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 > BHTRKEVKTKCXOH-LBSADWJPSA-N > C26H45NO6S > 499.71 > 499.296759347 > 6 > 79 > 56.754573991580266 > 1 > 4 > 0 > 0 > 2-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid > 1.38 > 1.0968020386753499 > -4.82 > 1 > 4 > -1 > 15.47697536728532 > -0.8004715356003853 > -0.3160397423134701 > 123.93 > 130.67899999999997 > 7 > 1 > 7.48e-03 g/l > tauroursodeoxycholic acid > 0 $$$$