Ketcher 12131917102D 1 1.00000 0.00000 0 35 37 0 1 0 999 V2000 3.5031 6.8098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5031 5.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 5.3141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6394 4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5030 3.8184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3664 4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3664 5.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3149 5.6222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9010 4.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3149 4.0088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6230 3.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0368 2.2537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6229 1.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5712 1.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5713 2.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3779 3.3382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3176 0.4986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 -0.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 0.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 0.4986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 -0.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 1.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 0.4986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8706 1.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0070 -0.3729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0070 0.6243 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.0070 1.6452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1434 1.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2799 -0.3729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4164 1.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2799 0.6243 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.2799 1.6215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 11 10 1 1 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 26 1 1 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 6 0 0 17 19 1 0 0 0 19 18 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 23 1 0 0 0 23 22 2 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 26 17 1 0 0 0 27 29 1 0 0 0 29 28 2 0 0 0 29 31 1 0 0 0 29 30 1 0 0 0 31 34 1 0 0 0 34 32 2 0 0 0 34 33 1 0 0 0 34 35 1 0 0 0 14 33 1 6 0 0 M CHG 5 20 -1 24 -1 27 -1 30 -1 35 -1 M END > CHEBI:145676 > adenosine 3'-diphosphate,5'-diphosphate(5-) > Major species at pH 7.3. > 2 > ppApp; adenosine 3'-diphosphate,5'-diphosphate > C10H12N5O16P4 > 582.123 > 581.92570 > -5 > NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(O)[O-])[O-])[C@H]([C@H]3O)OP(OP([O-])(=O)[O-])(=O)[O-] > InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(29-35(25,26)31-33(20,21)22)4(28-10)1-27-34(23,24)30-32(17,18)19/h2-4,6-7,10,16H,1H2,(H,23,24)(H,25,26)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-5/t4-,6-,7-,10-/m1/s1 > DWZMGWMGGHNJLF-KQYNXXCUSA-I > 31695193 $$$$