50312 -OEChem-01312016523D 29 30 0 1 0 0 0 0 0999 V2000 -2.8253 -3.0196 0.4164 I 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 0.2589 1.8375 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 -0.2555 -1.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7352 1.6706 -0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4843 -2.8578 -0.8031 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1494 2.7505 -0.5360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5222 0.5464 -0.2782 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8230 1.2608 -0.1885 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5597 -0.2181 0.1624 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9964 0.6075 0.5723 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5932 1.0697 0.8781 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8704 0.8420 -0.4359 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7825 -0.5158 -0.4370 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6930 -1.8910 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 -0.7585 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4879 1.5813 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2262 -1.0987 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 0.0272 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5374 0.2798 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5147 2.1035 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 1.7135 -1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5488 -0.5226 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 -1.9591 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6246 -2.1315 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 1.3221 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1717 -1.5150 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4378 -3.7256 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9185 -1.1534 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2358 0.5363 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 5 14 1 0 0 0 0 5 27 1 0 0 0 0 6 16 2 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 16 1 0 0 0 0 8 18 2 0 0 0 0 9 18 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 17 18 1 0 0 0 0 M END > DB12901 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GIMSJJHKKXRFGV-BYPJNBLXSA-N/SDF?record_type=3d > NC1=NC(=O)N(C=C1I)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F > InChI=1S/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6-,8-/m1/s1 > GIMSJJHKKXRFGV-BYPJNBLXSA-N > C9H11FIN3O4 > 371.107 > 370.97783 > 6 > 29 > 0.9984793255596954 > 26.81932414051792 > 1 > 3 > 0 > 0 > 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,2-dihydropyrimidin-2-one > -0.17 > -0.9207400583333332 > -1.83 > 0 > 0 > 2 > 0 > 14.690168004598862 > 12.719689100799284 > 2.5702182384904457 > 108.38000000000001 > 66.2017 > 2 > 1 > 5.51e+00 g/l > fiacitabine > 0 $$$$