387316 -OEChem-10051721303D 79 82 0 1 0 0 0 0 0999 V2000 6.5859 2.5991 0.0557 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 2.1714 -1.2527 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8523 3.2694 2.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7728 -2.0266 -0.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2457 3.4548 -1.1662 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0178 3.1753 1.3158 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1814 2.3772 -0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8231 -0.2506 1.0207 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -0.3508 -0.8341 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8120 -1.6841 -0.1612 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7017 -0.2535 -1.1543 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5072 -0.3858 0.1825 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0620 -0.2960 -0.0619 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7175 -1.4680 -0.0516 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3922 1.0413 -0.8051 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5472 -1.7572 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0704 -1.6304 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0552 1.0383 -1.9153 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1968 -0.2174 -1.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0959 -0.8359 -1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5655 1.2165 -2.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8810 -0.3471 1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 -2.9416 -1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5571 -2.6915 0.2865 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2708 2.2809 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5651 -1.4917 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7135 0.8821 2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0908 2.1465 1.3857 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0417 -2.5202 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4497 -3.0036 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 -1.3877 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 -1.2830 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2236 0.0761 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4672 1.0937 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9732 0.4650 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9696 -1.0833 -1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2209 0.4758 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 -0.6938 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4471 1.0012 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -0.9574 1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3533 -2.7022 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5111 -1.5866 2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4499 -2.5460 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5913 1.0049 -2.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 -0.7638 -2.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 0.8270 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8675 -0.0679 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4562 -1.5736 -2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7725 2.2065 -2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9141 0.4872 -2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9492 -0.4359 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6435 -1.2470 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5564 -2.9892 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -3.8573 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 -2.9952 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2198 -3.5717 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5995 3.1758 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2315 2.4813 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0442 -1.5884 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4553 -2.4413 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6312 -1.3815 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6875 0.9542 2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3473 0.7888 3.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1608 2.1300 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5647 -3.4605 0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 -2.3874 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7181 2.9574 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5002 -2.1061 2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 -3.5237 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2507 -3.6806 2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0984 4.0671 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6698 -1.5489 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -0.4197 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2677 0.3132 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5574 0.4628 1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7861 -0.8397 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1524 0.7044 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5331 1.3388 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9740 3.1782 -2.0728 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 > DB08833 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BHTRKEVKTKCXOH-BJLOMENOSA-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)NCCS(O)(=O)=O > 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-BJLOMENOSA-N > C26H45NO6S > 499.704 > 499.296758867 > 6 > 79 > -0.9999999489661794 > 56.655747046215936 > 1 > 4 > 0 > 0 > 2-[(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]ethane-1-sulfonic acid > 1.38 > 1.0968020386753499 > -4.82 > 1 > -1 > 4 > -1 > 15.47697536728532 > -0.8004715356003853 > -0.31603974231347 > 123.92999999999999 > 130.67899999999997 > 7 > 1 > 7.48e-03 g/l > biotin > 0 $$$$