24769037 -OEChem-05201910543D 56 57 0 1 0 0 0 0 0999 V2000 0.4167 -0.2274 -0.5452 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 1.6619 -0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 1.4234 0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3037 2.2011 1.9128 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4035 -3.1461 -1.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8755 1.9398 1.8864 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4183 -2.3825 -0.1749 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 2.1633 -1.0809 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3057 1.7674 -2.2487 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8995 -4.7287 -0.4492 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6451 -6.3454 0.1902 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 1.3893 -3.3176 N 0 5 0 0 0 0 0 0 0 0 0 0 -1.4158 -0.3863 0.9475 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1069 1.0943 0.7423 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2179 1.1149 -0.0479 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7630 -0.9967 -0.2905 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8527 -0.9106 2.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 1.4356 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8143 -2.7168 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2229 2.1870 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2994 -3.4109 -0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2763 2.7378 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 -3.9778 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 1.6944 0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2671 -5.0293 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9251 1.6575 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2722 1.6404 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9853 3.9389 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1245 3.0392 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2016 1.1724 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4922 -0.5967 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 1.6464 1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4251 -0.8628 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2908 -0.3533 3.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 -1.9622 2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 -0.8164 2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 0.6904 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3059 2.4268 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 -1.9154 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7708 3.0844 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 -4.2477 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6780 0.9381 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0253 2.0083 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7625 0.7882 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7890 1.2678 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2632 4.7143 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6991 4.3766 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5328 3.6577 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9370 3.0292 -1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2136 3.3750 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3649 3.7830 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5207 1.8607 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0193 1.0830 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 0.1906 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 -7.0959 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 -6.6107 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 18 1 0 0 0 0 3 24 1 0 0 0 0 4 20 2 0 0 0 0 5 21 2 0 0 0 0 6 24 2 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 10 21 1 0 0 0 0 10 25 2 0 0 0 0 11 25 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 18 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M CHG 2 9 1 12 -1 M END > DB15152 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XJBILYMRFVHPJB-XJQUKVTJSA-N/SDF?record_type=3d > CC(C)C(=O)OC[C@]1(O[C@H]([C@@H](C)[C@@H]1OC(=O)C(C)C)N1C=CC(N)=NC1=O)N=[N+]=[N-] > InChI=1S/C18H26N6O6/c1-9(2)15(25)28-8-18(22-23-20)13(29-16(26)10(3)4)11(5)14(30-18)24-7-6-12(19)21-17(24)27/h6-7,9-11,13-14H,8H2,1-5H3,(H2,19,21,27)/t11-,13-,14+,18+/m0/s1 > XJBILYMRFVHPJB-XJQUKVTJSA-N > C18H26N6O6 > 422.442 > 422.191382581 > 8 > 56 > 41.92195819087405 > 1 > 1 > 0 > 1 > [(2R,3S,4S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-azido-4-methyl-3-[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate > 2.27 > 2.4772281076666656 > -3.25 > 0 > 2 > 0 > 19.217206271746658 > 4.0802227646306735 > 149.95 > 102.12289999999999 > 9 > 1 > 2.39e-01 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$