9915886 -OEChem-10051722163D 72 75 0 1 0 0 0 0 0999 V2000 7.5940 -0.6348 0.9008 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0272 0.3469 1.2182 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7575 -1.5545 0.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1967 -1.0753 -0.9723 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0678 1.7293 -0.2843 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4903 -2.1576 -1.4013 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8728 2.8972 2.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 -2.6157 -0.7927 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0365 -3.2176 -0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2773 0.1027 -1.7158 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 3.8988 -2.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2887 1.7339 -1.4379 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9750 -0.3634 -0.7695 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2287 0.7227 0.2760 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8905 -1.3358 -0.3052 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9122 1.3571 0.7306 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6589 -0.5906 0.2093 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1787 2.0688 -0.3451 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4044 2.5262 0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 1.4552 1.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 0.2028 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1289 2.3617 1.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 -0.6477 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1966 0.9404 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7478 -0.3000 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4275 -1.2657 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 -0.1173 1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 -1.7951 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5564 -2.1017 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4178 1.1198 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5533 -1.1551 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5662 0.1810 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9765 -1.0691 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7231 2.6843 -2.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8958 -0.5327 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7889 -2.3224 -2.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1392 2.0644 -3.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0658 -4.4202 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7876 0.8788 1.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7154 0.0795 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7616 0.2924 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2824 -2.0080 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4190 1.8809 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1684 -0.0636 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7133 2.9702 -0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5264 3.1068 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0369 3.2284 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1728 1.8918 2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 1.1875 2.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7814 3.1823 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5586 1.8728 2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 0.5346 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4450 -1.4959 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5981 2.1271 -1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1334 -1.5797 -2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 0.7582 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 2.0326 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1182 -2.0183 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0335 3.5296 2.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3039 -1.5819 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 -3.0817 -2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -1.3421 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 -2.3555 -2.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 1.5069 -4.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 2.8477 -3.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 1.3879 -2.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4656 -5.2180 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 -4.3060 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0566 -4.6993 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5204 1.7539 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1605 0.8500 2.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8310 0.9778 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 1 39 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 3 26 1 0 0 0 0 4 13 1 0 0 0 0 4 53 1 0 0 0 0 5 14 1 0 0 0 0 5 54 1 0 0 0 0 6 15 1 0 0 0 0 6 55 1 0 0 0 0 7 22 1 0 0 0 0 7 59 1 0 0 0 0 8 28 1 0 0 0 0 8 36 1 0 0 0 0 9 29 1 0 0 0 0 9 38 1 0 0 0 0 10 32 2 0 0 0 0 11 34 2 0 0 0 0 12 18 1 0 0 0 0 12 34 1 0 0 0 0 12 56 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 22 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 27 2 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 28 2 0 0 0 0 24 25 1 0 0 0 0 24 30 2 0 0 0 0 25 31 2 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 31 33 1 0 0 0 0 31 58 1 0 0 0 0 32 35 1 0 0 0 0 33 35 2 0 0 0 0 33 60 1 0 0 0 0 34 37 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 M END > DB11582 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LEQAKWQJCITZNK-AXHKHJLKSA-N/SDF?record_type=3d > COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2CC[C@H](NC(C)=O)C3=CC(=O)C(SC)=CC=C3C2=C1OC > InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,19+,22+,23-,24+,27+/m0/s1 > LEQAKWQJCITZNK-AXHKHJLKSA-N > C27H33NO10S > 563.62 > 563.182517441 > 10 > 72 > 57.72185477310288 > 1 > 5 > 0 > 0 > N-[(10S)-3,4-dimethoxy-14-(methylsulfanyl)-13-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide > 0.78 > -0.16427740533333288 > -3.21 > 1 > 4 > 0 > 13.188764991259454 > 12.199065736486576 > -1.1577792351197966 > 164.01000000000002 > 145.0645 > 7 > 0 > 3.48e-01 g/l > thiocolchicoside > 0 $$$$