60825 -OEChem-10051719213D 26 27 0 1 0 0 0 0 0999 V2000 -3.1049 -1.2086 -0.8358 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5844 0.2040 0.8145 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4197 1.8189 -0.5143 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5655 -2.3556 0.3684 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5818 -0.2866 0.1062 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9565 -0.5831 0.0947 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3762 1.2376 -0.1846 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7575 -0.7937 0.2047 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3380 -1.1114 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9513 -0.2048 0.6657 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8265 1.0329 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7451 1.0664 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 -1.1418 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9504 1.6231 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1128 0.7025 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7605 -1.6854 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1695 -0.3028 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9424 -2.0410 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 -0.8142 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7086 1.6448 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8860 0.7822 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1347 1.6920 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1014 2.6825 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4819 2.0423 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 2.2310 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1982 0.6467 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 0 0 0 0 4 13 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 13 1 0 0 0 0 6 15 2 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 M END > DB00709 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JTEGQNOMFQHVDC-NKWVEPMBSA-N/SDF?record_type=3d > NC1=NC(=O)N(C=C1)[C@@H]1CS[C@H](CO)O1 > InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1 > JTEGQNOMFQHVDC-NKWVEPMBSA-N > C8H11N3O3S > 229.256 > 229.052111923 > 5 > 26 > 0.001999076677095379 > 21.981035325631883 > 1 > 2 > 0 > 0 > 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1,2-dihydropyrimidin-2-one > -1.29 > -1.0951075880000003 > -1.92 > 0 > 0 > 2 > 0 > 19.21717387420703 > 14.294600723253987 > 4.301709539528952 > 88.15 > 55.1645 > 2 > 1 > 2.76e+00 g/l > biotin > 0 $$$$