Mrv0541 02231215372D 31 33 0 0 1 0 999 V2000 -3.2056 4.3648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3986 4.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 5.3209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 5.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7847 4.8794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0396 4.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8466 3.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9328 3.1027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 2.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6271 3.3803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1934 3.2940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7454 3.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 3.5716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2136 3.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 3.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6425 3.9841 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 4.0550 3.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 4.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3570 4.3966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 3.9841 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 4.6589 3.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4839 4.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 3.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5004 3.9841 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.2149 4.3966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9129 3.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0879 4.6985 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4129 2.7511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0260 2.1990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 2.5796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2703 1.8259 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 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 11 10 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 14 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 1 0 0 0 20 21 1 6 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 13 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 11 30 1 0 0 0 0 30 31 1 1 0 0 0 M END > DB01660 > drugbank > NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)OP(O)(O)=S)[C@H](O)[C@H]1O > InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7+,10+/m0/s1 > InChIKey=NLTUCYMLOPLUHL-FCIPNVEPSA-N > 13 > 40.7602496106204 > 0 > 7 > 522.972901227 > 0 > C10H16N5O12P3S > 0 > ({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(sulfanylidene)phosphonous acid > -0.50 > -5.547168681853892 > -2.36 > 523.247 > 1 > 3 > -4 > 1.7560344902866198 > 1.0315349705472854 > 4.962953048501532 > 262.05999999999995 > 103.80520000000003 > 8 > 0 > 2.26e+00 g/l > ({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(sulfanylidene)phosphonous acid > 0 > DB01660 > experimental > Adenosine-5'-Diphosphate Monothiophosphate $$$$