131704197 -OEChem-12081911503D 56 58 0 1 0 0 0 0 0999 V2000 3.3176 -0.8021 1.3887 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.5157 -4.3013 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 -2.2739 1.2073 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6087 -2.6679 -1.8398 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2439 -4.6472 -0.5547 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9998 -1.7715 1.3952 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6459 -0.4823 2.7660 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3148 -1.3992 0.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 0.0750 -1.5772 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2364 -0.5595 0.4977 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5556 1.2814 0.2848 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4522 0.4070 2.0375 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9734 2.7226 2.3862 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8032 3.8945 1.3353 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7454 0.6338 0.6467 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3191 3.1912 -1.0853 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8986 -1.9556 0.3848 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5019 -2.2968 -1.0428 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5333 -3.4425 -0.8389 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1980 -3.0196 0.4270 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8685 0.2309 1.6596 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3955 -2.1177 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2685 0.0790 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5915 1.5219 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1634 2.7322 1.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 1.6084 2.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2128 2.2362 -1.1613 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7839 0.8843 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6278 2.1926 -2.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2411 1.5486 -2.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9788 0.6805 -3.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7424 -2.5653 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9926 -1.4532 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 -3.6263 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5062 -3.8739 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3916 -0.1872 2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -1.2032 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1241 -2.6338 -0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8098 -0.4679 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 -2.9642 -2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5836 -5.3430 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8362 1.8393 2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 3.6257 2.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6474 3.8681 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4105 4.7779 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 1.3596 1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4345 2.5342 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5314 3.2213 -2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 1.6724 -3.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4492 2.1122 -1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2974 0.5220 -2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 3.2674 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9881 4.1191 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5577 0.6112 -4.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 1.2430 -3.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7972 -0.3312 -3.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 15 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 18 1 0 0 0 0 4 40 1 0 0 0 0 5 19 1 0 0 0 0 5 41 1 0 0 0 0 6 22 1 0 0 0 0 9 28 2 0 0 0 0 10 17 1 0 0 0 0 10 21 1 0 0 0 0 10 23 1 0 0 0 0 11 23 2 0 0 0 0 11 24 1 0 0 0 0 12 21 1 0 0 0 0 12 26 2 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 43 1 0 0 0 0 14 25 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 28 1 0 0 0 0 15 46 1 0 0 0 0 16 27 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > DB02229 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SQDXXTAOGLOMRP-VOLIQSIHSA-N/SDF?record_type=3d > CSCC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)NC=NC12 > InChI=1S/C15H25N7O7S2/c1-30-3-2-7(16)14(25)21-31(26,27)28-4-8-10(23)11(24)15(29-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,13,15,23-24H,2-4,16-17H2,1H3,(H,18,19)(H,21,25)/t7-,8+,10+,11+,13?,15+/m0/s1 > SQDXXTAOGLOMRP-VOLIQSIHSA-N > C15H25N7O7S2 > 479.532 > 479.125687569 > 13 > 56 > 46.79207492763996 > 0 > 6 > 0 > 0 > (2S)-2-amino-1-[({[(2R,3S,4R,5R)-5-(6-amino-4,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]-2-[2-(methylsulfanyl)ethyl]ethan-1-one > -1.62 > -4.421491157980662 > -1.99 > 1 > 3 > 0 > 12.571656115148029 > 2.7380281887060622 > 6.7871695963108785 > 214.19 > 118.89619999999998 > 8 > 0 > 4.92e+00 g/l > immucillin G > 0 $$$$