Mrv0541 02231219082D 65 70 0 0 1 0 999 V2000 13.0212 -5.3897 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.0212 -6.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8462 -5.3897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0212 -4.5647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1962 -5.3897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6712 -6.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4962 -5.3897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6712 -4.5647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6712 -5.3897 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.3212 -6.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1462 -5.3897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3212 -4.5647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3212 -5.3897 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.9712 -5.3897 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.9712 -4.5647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7962 -5.3897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9712 -6.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6212 -6.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4462 -5.3897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6212 -4.5647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6212 -5.3897 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.2712 -6.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0962 -5.3897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2712 -4.5647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2712 -5.3897 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.6751 -5.2371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6751 -6.2050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.3319 -6.8914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.7897 -5.7038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2473 -6.8914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.9110 -6.2050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.9046 -5.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2398 -7.7163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4533 -4.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4533 -4.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1620 -3.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1620 -5.3933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8707 -4.1659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8707 -4.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1942 -4.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6751 -3.9131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1620 -2.9385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3244 -7.7163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7836 -6.1042 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.4981 -6.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0691 -5.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3712 -6.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6254 -9.4764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3791 -9.1409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0936 -9.5533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5506 -8.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7067 -9.0013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3712 -8.2476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7836 -7.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5137 -9.1728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2978 -9.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9110 -9.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5132 -9.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7395 -8.2569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -8.5540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9548 -8.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4539 -10.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6334 -10.3696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9001 -9.9130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1798 -10.3738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 3 9 1 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 7 13 1 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 15 14 2 0 0 0 0 16 14 1 0 0 0 0 17 14 1 0 0 0 0 11 14 1 0 0 0 0 16 21 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 19 25 1 0 0 0 0 22 25 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 27 26 1 1 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 30 28 1 0 0 0 0 29 31 1 0 0 0 0 31 30 1 0 0 0 0 31 32 1 1 0 0 0 23 32 1 0 0 0 0 30 33 1 6 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 2 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 40 26 1 0 0 0 0 35 26 1 0 0 0 0 41 40 2 0 0 0 0 34 35 2 0 0 0 0 34 41 1 0 0 0 0 42 36 1 0 0 0 0 28 43 1 6 0 0 0 45 44 2 0 0 0 0 5 44 1 0 0 0 0 46 44 1 0 0 0 0 47 44 1 0 0 0 0 49 48 1 6 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 52 50 1 0 0 0 0 51 53 1 0 0 0 0 53 52 1 0 0 0 0 53 54 1 6 0 0 0 52 55 1 1 0 0 0 56 58 1 0 0 0 0 57 59 1 0 0 0 0 58 60 2 0 0 0 0 59 61 2 0 0 0 0 60 61 1 0 0 0 0 62 48 1 0 0 0 0 57 48 1 0 0 0 0 63 62 2 0 0 0 0 56 57 2 0 0 0 0 56 63 1 0 0 0 0 64 58 1 0 0 0 0 50 65 1 1 0 0 0 47 54 1 0 0 0 0 M END > BMDB0001433 > bmdb > NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(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/C20H31N10O28P7/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(51-19)1-49-59(35,36)53-61(39,40)55-63(43,44)57-65(47,48)58-64(45,46)56-62(41,42)54-60(37,38)50-2-8-12(32)14(34)20(52-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 > IBORMIZOWBHWTG-XPWFQUROSA-N > C20H31N10O28P7 > 1076.3267 > 1075.947256042 > 28 > 80.02669998964495 > 0 > 13 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[({[({[({[(2R,3S,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](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinic acid > 0.71 > -8.163108177074387 > -2.13 > 1 > 6 > -7 > 0.7378530147303186 > 0.18182896355256517 > 5.001937375215546 > 573.5600000000001 > 198.72250000000003 > 20 > 0 > 7.98e+00 g/l > Ap7A > 0 > BMDB0001433 > Diadenosine heptaphosphate > Adenosine 5'-(octahydrogen heptaphosphate); Ap7A $$$$