Mrv0541 02231217152D 44 48 0 0 1 0 999 V2000 -12.6566 0.4585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8361 0.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5006 -0.3814 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.3512 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6868 1.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2018 2.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3814 2.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0458 1.6209 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -10.5307 0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2253 1.5347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6733 2.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9196 1.8122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2052 2.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4907 1.8122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7762 2.2247 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 -5.3637 1.5103 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.1887 2.9392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0617 2.6372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3473 2.2247 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 -4.7598 1.5103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9348 2.9392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6328 1.8122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9183 2.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2039 1.8122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4502 2.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8981 1.5347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3106 0.8202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9751 0.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1176 0.9917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7307 0.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0777 1.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4744 1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 1.3434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1418 2.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 2.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0799 3.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6319 3.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4389 3.5616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6938 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5008 2.6054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0059 0.9917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3928 0.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8128 0.8202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1484 0.0665 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 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 10 8 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 13 14 1 0 0 0 0 15 14 1 6 0 0 0 15 16 1 1 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 19 18 1 1 0 0 0 19 20 1 6 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 24 23 1 6 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 24 29 1 0 0 0 0 29 30 1 1 0 0 0 26 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 31 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 34 39 1 0 0 0 0 39 40 1 0 0 0 0 12 41 1 0 0 0 0 41 42 1 6 0 0 0 41 43 1 0 0 0 0 10 43 1 0 0 0 0 43 44 1 1 0 0 0 M CHG 2 8 1 16 -1 M END > DB03893 > drugbank > NC(=S)C1=CC=C[N+](=C1)[C@@H]1O[C@@H](CO[P@]([O-])(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O > InChI=1S/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(40-21)6-38-43(35,36)41-42(33,34)37-5-10-13(29)15(31)20(39-10)27-3-1-2-9(4-27)18(23)44/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,44)/t10-,11-,13-,14-,15+,16+,20+,21+/m0/s1 > InChIKey=UQYPZLRUJKCREN-XCSFTKGKSA-N > 14 > 59.71241875837612 > 0 > 7 > 679.086277699 > 0 > C21H27N7O13P2S > 0 > 1-[(2R,3R,4R,5S)-5-({[(S)-({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamothioyl-1$l^{5}-pyridin-1-ylium > -1.04 > -9.571546915514329 > -3.02 > 679.491 > 1 > 5 > -1 > 2.671024354002951 > 1.8574242989267464 > 4.996683615173058 > 304.02 > 148.86610000000002 > 11 > 0 > 7.03e-01 g/l > 1-[(2R,3R,4R,5S)-5-({[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamothioyl-1$l^{5}-pyridin-1-ylium > 0 > DB03893 > experimental > Thionicotinamide-Adenine-Dinucleotide $$$$