Mrv0541 02231217322D 51 53 0 0 1 0 999 V2000 1.5234 0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8893 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2552 1.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 1.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4633 0.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2761 1.0830 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 -0.6420 0.3436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0898 1.8224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0155 1.4489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7021 0.9915 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 -1.2447 0.3049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 1.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 0.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1281 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8147 0.4426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8483 -0.3817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6426 -0.6045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1000 0.0821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9243 0.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5883 0.7293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8112 1.5236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2347 2.1137 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.6445 1.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8248 2.6902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 2.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9292 -1.3781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7236 -1.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7571 -2.4253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9835 -2.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4718 -2.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6555 -2.1842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3509 -2.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 -3.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6788 -3.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1905 -4.1258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6287 0.4426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6815 -0.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3153 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 1.7233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0547 0.5341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7413 0.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4807 0.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1673 1.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1145 1.9063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9068 0.7171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5934 1.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3328 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0194 1.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7588 0.9000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.4454 1.3574 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.8116 0.0767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 1 0 0 0 6 7 1 6 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 1 1 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 17 26 1 1 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 2 36 1 0 0 0 0 36 37 1 6 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 M CHG 2 49 1 50 -1 M END > DB04230 > drugbank > CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCC[N+]([O-])=O > InChI=1S/C22H37N8O18P3/c1-22(2,17(33)20(34)25-6-4-13(31)24-5-3-7-30(35)36)9-45-51(42,43)48-50(40,41)44-8-12-16(47-49(37,38)39)15(32)21(46-12)29-11-28-14-18(23)26-10-27-19(14)29/h10-12,15-17,21,32-33H,3-9H2,1-2H3,(H,24,31)(H,25,34)(H,40,41)(H,42,43)(H2,23,26,27)(H2,37,38,39)/t12-,15+,16-,17-,21+/m0/s1 > InChIKey=PUGKTLRHGHIDCJ-MHLKFSCXSA-N > 18 > 69.07618525325535 > 0 > 9 > 794.143865956 > 0 > C22H37N8O18P3 > 0 > {[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(3-nitropropyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > -0.71 > -7.31320913611467 > -2.32 > 794.4933 > 1 > 3 > -4 > 1.8334043795324977 > 0.8252479479050958 > 4.945853377456957 > 392.3799999999999 > 165.7493 > 20 > 0 > 3.79e+00 g/l > [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(3-nitropropyl)carbamoyl]ethyl}carbamoyl)propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > DB04230 > experimental > Nitromethyldethia Coenzyme A $$$$