Ketcher 03171616442D 1 1.00000 0.00000 0 45 50 0 1 0 999 V2000 16.3627 -10.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7482 -11.4227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9411 -10.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5615 -10.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2470 -9.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2494 -9.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6631 -9.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5006 -11.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1853 -10.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6866 -12.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6842 -12.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9924 -11.1447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3782 -11.1448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1830 -12.9574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6866 -13.8212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6842 -13.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1879 -12.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1904 -12.9574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8333 -9.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4643 -7.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2713 -7.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6508 -7.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9655 -8.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9631 -8.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5494 -9.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0272 -8.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5256 -6.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5281 -6.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2199 -7.5833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8340 -7.5831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0293 -5.7707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5256 -4.9068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5281 -4.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0244 -5.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0219 -5.7706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3791 -9.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3757 -11.6904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3757 -10.6928 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.3733 -10.6927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7117 -7.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4535 -6.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4404 -5.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4428 -6.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4404 -6.5426 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.4404 -7.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 0 0 0 38 1 1 0 0 0 2 4 1 0 0 0 2 3 1 0 0 0 6 3 1 0 0 0 3 12 1 1 0 0 4 5 1 0 0 0 4 8 1 1 0 0 5 6 1 0 0 0 5 19 1 6 0 0 6 7 1 6 0 0 9 12 1 0 0 0 13 9 2 0 0 0 10 13 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 14 16 2 0 0 0 16 15 1 0 0 0 15 17 2 0 0 0 17 18 1 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 24 21 1 0 0 0 21 29 1 1 0 0 22 23 1 0 0 0 22 40 1 1 0 0 23 24 1 0 0 0 23 36 1 6 0 0 24 25 1 6 0 0 26 29 1 0 0 0 30 26 2 0 0 0 27 30 1 0 0 0 27 34 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 31 33 2 0 0 0 33 32 1 0 0 0 32 34 2 0 0 0 34 35 1 0 0 0 36 38 1 0 0 0 38 37 2 0 0 0 38 39 1 0 0 0 40 41 1 0 0 0 44 41 1 0 0 0 44 42 2 0 0 0 44 43 1 0 0 0 44 45 1 0 0 0 M END > CHEBI:131579 > pApA > A 5'-phospho-(3'→5')-dinucleotide composed from two AMP residues. > 3 > Ap-Ap > 5'-O-phosphonoadenylyl-(3'->5')-adenosine > C20H26N10O13P2 > 676.428 > 676.11560 > 0 > O(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C=NC=3C(=NC=NC32)N)P(O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC=6C(=NC=NC65)N)COP(=O)(O)O)(=O)O > InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)11(31)7(41-19)1-40-45(37,38)43-14-8(2-39-44(34,35)36)42-20(13(14)33)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-33H,1-2H2,(H,37,38)(H2,21,23,25)(H2,22,24,26)(H2,34,35,36)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 > GTUJJVSZIHQLHA-XPWFQUROSA-N > 955294 $$$$