Mrv0541 02231219122D 67 72 0 0 1 0 999 V2000 13.9842 -5.3761 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.9842 -6.2011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8092 -5.3761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9842 -4.5511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1592 -5.3761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6342 -6.2011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4593 -5.3761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6342 -4.5511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6342 -5.3761 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.2843 -6.2011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1094 -5.3761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2843 -4.5511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2843 -5.3761 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.9344 -5.3761 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.9344 -4.5511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7594 -5.3761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9344 -6.2011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5845 -6.2011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4095 -5.3761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5845 -4.5511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5845 -5.3761 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.2345 -6.2011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0595 -5.3761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2345 -4.5511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2345 -5.3761 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.6385 -5.2235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6385 -6.1914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.2954 -6.8779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.7531 -5.6903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2107 -6.8779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.8744 -6.1914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.8680 -5.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2032 -7.7028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4168 -4.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4168 -4.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1255 -3.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1255 -5.3797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8341 -4.1522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8341 -4.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1576 -4.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6385 -3.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1255 -2.9248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2878 -7.7028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7466 -6.0906 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.4612 -6.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0321 -5.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3342 -6.8051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5884 -9.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3420 -9.1274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0566 -9.5399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5136 -8.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6697 -8.9878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3342 -8.2342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7466 -7.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4768 -9.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2607 -9.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8739 -9.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4761 -9.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7024 -8.2435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3047 -8.5405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9177 -7.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4168 -10.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5964 -10.3562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8630 -9.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1428 -10.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7461 -7.1814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5487 -5.3832 0.0000 N 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 1 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 2 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 1 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 2 0 0 0 0 50 65 1 1 0 0 0 47 54 1 0 0 0 0 66 61 1 0 0 0 0 67 39 1 0 0 0 0 M END > BMDB0001543 > bmdb > NC1=NC2=C(N=CN2[C@@H]2O[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]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C3N=C(N)NC4=O)[C@@H](O)[C@H]2O)C(=O)N1 > InChI=1S/C20H31N10O30P7/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(53-17)1-51-61(37,38)55-63(41,42)57-65(45,46)59-67(49,50)60-66(47,48)58-64(43,44)56-62(39,40)52-2-6-10(32)12(34)18(54-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 > SUBCCLLJUFUQFC-MHARETSRSA-N > C20H31N10O30P7 > 1108.3255 > 1107.937085286 > 28 > 82.1503821577732 > 0 > 15 > 0 > 0 > {[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[({[({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-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 > 1.18 > -7.170255506 > -1.75 > 1 > 6 > -7 > 0.7378709387143592 > 0.1818357460599449 > 604.9200000000001 > 201.57350000000002 > 20 > 0 > 1.98e+01 g/l > [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-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]oxyphosphinic acid > 0 > BMDB0001543 > Diguanosine hexaphosphate > Guanosine 5'-(heptahydrogen hexaphosphate) P->5'-ester with guanosine $$$$