53297462 -OEChem-10051722433D 65 66 0 1 0 0 0 0 0999 V2000 -0.9226 0.3254 1.0763 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 1.8810 0.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2453 -0.6095 -0.3106 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0831 1.3066 -0.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 2.2124 -1.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -2.9598 1.8648 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3021 -0.7596 -2.6114 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0385 0.8839 -2.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4060 -1.9437 0.8491 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 2.7580 0.6356 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2966 2.8335 1.8329 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3092 -4.3219 1.2525 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 -5.7121 0.6221 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5932 2.9145 2.9313 N 0 5 0 0 0 0 0 0 0 0 0 0 0.6795 1.2671 -0.3886 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8831 -0.2351 -0.3576 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7593 1.3995 0.1202 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1479 -0.6211 0.9152 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7917 1.1764 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 -2.1148 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7615 2.3111 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2863 -3.0759 1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8509 -0.8479 -1.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 2.9252 1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -1.2498 -1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2472 -3.3043 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1386 1.1355 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 -4.4650 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4519 1.3164 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4481 1.8458 1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4754 4.0509 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3951 -2.7615 -1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1688 -0.7739 -2.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5392 0.4293 -1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8639 2.7833 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8001 1.7032 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3837 -0.6964 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8028 -0.5453 1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 0.2024 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 1.9465 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1922 -1.2534 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9201 3.3638 1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 -0.7554 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2268 -3.4432 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3035 1.0003 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 1.3911 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8168 1.0439 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0330 2.2602 2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 3.6776 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0324 4.5364 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8638 4.8120 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0323 -3.2850 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 -3.0972 -0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4294 -3.0709 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 -1.2479 -3.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2231 -1.0068 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0784 0.3096 -2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7959 2.9411 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 3.4148 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0117 3.1314 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7555 0.7067 -2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4683 0.5097 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2278 -0.6210 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5825 -6.5323 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9779 -5.8556 0.2063 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 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 16 1 0 0 0 0 3 23 1 0 0 0 0 4 19 1 0 0 0 0 4 27 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 23 2 0 0 0 0 8 27 2 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 12 22 1 0 0 0 0 12 28 2 0 0 0 0 13 28 1 0 0 0 0 13 64 1 0 0 0 0 13 65 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 26 2 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 24 42 1 0 0 0 0 25 32 1 0 0 0 0 25 33 1 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 27 29 1 0 0 0 0 29 34 1 0 0 0 0 29 35 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M CHG 2 11 1 14 -1 M END > DB12283 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VKXWOLCNTHXCLF-DXEZIKHYSA-N/SDF?record_type=3d > CC(C)C(=O)OC[C@]1(O[C@H]([C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)N1C=CC(N)=NC1=O)N=[N+]=[N-] > InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31)/t14-,15+,16-,21-/m1/s1 > VKXWOLCNTHXCLF-DXEZIKHYSA-N > C21H30N6O8 > 494.505 > 494.21251195 > 9 > 65 > 49.043955878127214 > 1 > 1 > 0 > 0 > [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-azido-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate > 2.48 > 2.8870857119999997 > -3.75 > 0 > 2 > 0 > 19.217017671409696 > -0.23091823431889325 > 176.25 > 117.3633 > 12 > 1 > 8.75e-02 g/l > [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate > 0 $$$$