445736 -OEChem-12201917413D 48 50 0 1 0 0 0 0 0999 V2000 -3.8872 1.1016 0.6865 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 1.9786 0.9734 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5058 2.6783 -1.8195 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2303 4.5795 -0.3553 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 1.8522 0.9317 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3649 0.6081 1.9654 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7206 1.9783 -0.1162 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0168 -1.7742 1.4268 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0267 -2.4801 -1.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 0.3225 0.2252 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5659 -1.8865 0.2506 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3074 0.3957 0.1831 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 -0.2447 -0.2871 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2640 -1.8495 0.1863 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9103 -3.8226 0.2249 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 -3.4082 -0.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3041 2.3187 -1.1691 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4232 3.5100 -0.8480 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5584 1.7478 0.2176 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4390 2.9787 0.2928 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7253 2.3239 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 -0.2388 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9767 -0.7090 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9093 -1.6075 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0366 -2.4227 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3222 -0.4958 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0919 -1.5296 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7657 -2.5461 -0.8575 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0095 -3.3586 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7634 1.6006 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 3.8876 -1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 2.2556 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6714 3.7535 1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5002 1.4762 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3326 3.0498 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 3.1404 -2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 4.3167 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0918 -0.5454 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4735 -0.1028 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3202 -0.0712 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 -2.0181 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7445 -4.3936 0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9955 -4.2528 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7920 -4.0895 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4009 -3.8874 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9019 -2.8479 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 -3.8918 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8004 -3.0288 -1.8886 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 13 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 17 1 0 0 0 0 3 36 1 0 0 0 0 4 18 1 0 0 0 0 4 37 1 0 0 0 0 5 21 1 0 0 0 0 8 27 2 0 0 0 0 9 29 1 0 0 0 0 9 48 1 0 0 0 0 10 19 1 0 0 0 0 10 22 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 22 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 39 1 0 0 0 0 14 25 1 0 0 0 0 14 26 2 0 0 0 0 15 25 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 28 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 26 40 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 41 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > DB03869 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HQXFJGONGJPTLZ-YTMOPEAISA-N/SDF?record_type=3d > [H]N([H])[C@@H](CO)C(=O)N([H])S(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N=CN=C12)N([H])[H] > InChI=1S/C13H19N7O8S/c14-5(1-21)12(24)19-29(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1 > HQXFJGONGJPTLZ-YTMOPEAISA-N > C13H19N7O8S > 433.397 > 433.101581309 > 13 > 48 > 2.008142421650814 > 40.552295783138575 > 0 > 6 > 0 > 0 > (2S)-2-amino-1-[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]-3-hydroxypropan-1-one > -1.63 > -4.9408771785548815 > -1.84 > 1 > -1 > 3 > -1 > 12.46062442764218 > 2.690927602354074 > 6.223919438246481 > 238.03000000000003 > 93.68599999999999 > 6 > 0 > 6.31e+00 g/l > (2S)-2-amino-1-({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl}amino)-3-hydroxypropan-1-one > 0 $$$$