Mrv0541 02231216502D 55 59 0 0 1 0 999 V2000 -15.9131 5.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4282 4.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6077 4.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1228 4.1532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.3023 4.2395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.8898 4.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0829 4.7824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4698 5.3344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9966 3.9619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2822 3.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5677 3.9619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8532 3.5494 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 -9.4407 4.2639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2657 2.8350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1388 3.1369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4243 3.5494 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 -8.8368 4.2639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0118 2.8350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7098 3.9619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9953 3.5494 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 -6.5828 4.2639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4078 2.8350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2809 3.1369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5664 3.5494 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 -5.9789 4.2639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1539 2.8350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8519 3.9619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1375 3.5494 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 -3.7250 4.2639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5500 2.8350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 3.1369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7085 3.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9940 3.1369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2404 3.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 2.8594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1008 2.1449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7653 1.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9078 2.3165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5209 1.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1321 2.9456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6842 2.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 2.6681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3516 3.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5446 3.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 4.4447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 5.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6487 4.8863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 4.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7106 3.9301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7503 3.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.4584 3.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9735 2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2789 3.3133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.7638 3.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5843 3.8945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 6 0 0 0 10 11 1 0 0 0 0 12 11 1 1 0 0 0 12 13 1 6 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 16 15 1 6 0 0 0 16 17 1 1 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 20 19 1 6 0 0 0 20 21 1 1 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 24 23 1 1 0 0 0 24 25 1 6 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 28 27 1 6 0 0 0 28 29 1 1 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 33 32 1 6 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 6 0 0 0 36 38 1 0 0 0 0 33 38 1 0 0 0 0 38 39 1 1 0 0 0 35 40 1 1 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 40 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 43 48 1 0 0 0 0 48 49 1 0 0 0 0 9 50 1 0 0 0 0 5 50 1 0 0 0 0 4 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 2 54 1 0 0 0 0 54 55 2 0 0 0 0 M END > DB03280 > drugbank > CC1=CN([C@H]2C[C@@H](O)[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]3O[C@H]([C@H](O)[C@H]3O)N3C=NC4=C3N=CN=C4N)O2)C(=O)NC1=O > InChI=1S/C20H30N7O23P5/c1-8-3-26(20(32)25-18(8)31)12-2-9(28)10(45-12)4-43-51(33,34)47-53(37,38)49-55(41,42)50-54(39,40)48-52(35,36)44-5-11-14(29)15(30)19(46-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28-30H,2,4-5H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,22,23)(H,25,31,32)/t9-,10+,11+,12-,14+,15-,19-/m1/s1 > InChIKey=JCFDSPQTEMXXLO-MZWJRZEOSA-N > 21 > 69.53624367974564 > 0 > 10 > 891.008112861 > 0 > C20H30N7O23P5 > 0 > [({[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]({[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid > 0.44 > -8.392759202187843 > -2.15 > 891.3541 > 1 > 5 > -5 > 1.1832426728753918 > 0.4180819930953299 > 5.000029827275157 > 440.05999999999995 > 169.19310000000002 > 16 > 0 > 6.30e+00 g/l > {[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphinic acid > 0 > DB03280 > experimental > P1-(5'-Adenosyl)P5-(5'-Thymidyl)Pentaphosphate $$$$