34755 -OEChem-02072010413D 49 51 0 1 0 0 0 0 0999 V2000 1.6488 -0.5573 1.8263 S 0 3 2 0 0 0 0 0 0 0 0 0 -1.1285 -1.6747 1.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9934 -4.4048 -0.2869 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4488 -2.9210 -2.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6477 0.2211 -1.9915 O 0 5 0 0 0 0 0 0 0 0 0 0 6.4653 0.1486 -0.6103 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 -0.5023 -0.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5571 0.9428 -0.3231 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 1.0526 0.3881 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 2.7828 -0.9036 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8307 3.3669 0.2862 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1094 3.9459 -0.1601 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 -2.4083 0.5819 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4351 -3.1485 -0.6716 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5345 -2.2467 -1.1974 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1883 -1.7817 0.0949 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1437 -1.4169 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3034 -0.1047 1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 0.7441 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2184 -0.3289 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 1.1900 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 -2.0367 2.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3933 1.6247 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 1.5876 -0.0646 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1022 2.9822 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 2.3925 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 0.5508 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2891 -3.1314 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.3429 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1041 -1.4046 -1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9212 -2.5047 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9986 -1.9525 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 -0.6487 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7496 -0.9281 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 0.0539 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2699 -4.9456 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7843 -3.6962 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8888 -1.1628 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8491 2.0001 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5673 1.0694 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6743 -2.7454 2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 -2.5081 3.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7992 -1.7335 3.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2968 1.8148 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.7361 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4518 3.0533 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 2.5901 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8729 4.9262 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0589 3.6613 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 14 1 0 0 0 0 3 36 1 0 0 0 0 4 15 1 0 0 0 0 4 37 1 0 0 0 0 5 27 1 0 0 0 0 6 27 2 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 20 2 0 0 0 0 8 23 1 0 0 0 0 9 19 2 0 0 0 0 9 26 1 0 0 0 0 10 24 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 25 1 0 0 0 0 11 26 2 0 0 0 0 12 25 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 26 45 1 0 0 0 0 M CHG 2 1 1 5 -1 M END > DB00118 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MEFKEPWMEQBLKI-AIRLBKTGSA-N/SDF?record_type=3d > C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N > InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1 > MEFKEPWMEQBLKI-AIRLBKTGSA-N > C15H22N6O5S > 398.44 > 398.137239006 > 10 > 49 > 1.004396401498243 > 39.26098478969112 > 1 > 4 > 0 > 0 > (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)sulfaniumyl)butanoate > 0.05 > -5.318677759807232 > -2.45 > 1 > 1 > 3 > 1 > 12.444250657594088 > 1.7035398838473055 > 9.414366136255632 > 185.46 > 107.07199999999997 > 7 > 1 > 1.62e+00 g/l > (1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one > 0 $$$$