Mrv0541 05041400052D 65 70 0 0 1 0 999 V2000 -4.0555 -9.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9761 -11.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2776 -12.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7229 -9.8113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0992 -1.0091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5471 -12.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5076 -9.5564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8838 -1.2640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9925 -10.2238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3687 -0.5966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2616 -13.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5471 -11.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5076 -10.8913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8838 0.0709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2616 -13.9933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9761 -12.7558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2616 -11.5183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7625 -13.0108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7625 -11.6759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7625 -8.7718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -2.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8175 -10.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9894 -8.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9592 -7.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -3.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 -2.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0726 -6.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7136 -6.8018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 -4.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 -4.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 -6.0776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 -4.7428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1417 -8.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -2.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7229 -10.6363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -0.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8069 -7.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 -3.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9793 -5.8951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6444 -4.9253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 -8.0210 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 -2.7994 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.8931 -6.7156 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -4.1048 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.3119 -5.4102 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.1229 -9.0898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 -1.7306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1589 -8.8087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 -2.0117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3670 -9.4887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 -1.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3224 -11.0203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 0.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 1 0 0 0 8 2 1 1 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 9 2 0 0 0 0 16 10 2 0 0 0 0 17 9 1 0 0 0 0 18 10 1 0 0 0 0 19 13 1 0 0 0 0 20 14 1 0 0 0 0 21 15 1 0 0 0 0 22 16 1 0 0 0 0 23 3 2 0 0 0 0 23 15 1 0 0 0 0 24 4 2 0 0 0 0 24 16 1 0 0 0 0 25 3 1 0 0 0 0 25 17 2 0 0 0 0 26 4 1 0 0 0 0 26 18 2 0 0 0 0 27 5 2 0 0 0 0 27 9 1 0 0 0 0 28 6 2 0 0 0 0 28 10 1 0 0 0 0 29 5 1 0 0 0 0 29 17 1 0 0 0 0 19 29 1 1 0 0 0 30 6 1 0 0 0 0 30 18 1 0 0 0 0 20 30 1 1 0 0 0 11 31 1 6 0 0 0 12 32 1 6 0 0 0 13 33 1 6 0 0 0 14 34 1 6 0 0 0 45 1 1 0 0 0 0 46 2 1 0 0 0 0 47 7 1 0 0 0 0 47 19 1 0 0 0 0 48 8 1 0 0 0 0 48 20 1 0 0 0 0 53 35 1 0 0 0 0 53 36 2 0 0 0 0 53 45 1 0 0 0 0 53 49 1 0 0 0 0 54 37 1 0 0 0 0 54 38 2 0 0 0 0 54 46 1 0 0 0 0 54 50 1 0 0 0 0 55 39 1 0 0 0 0 55 40 2 0 0 0 0 55 49 1 0 0 0 0 55 51 1 0 0 0 0 56 41 1 0 0 0 0 56 42 2 0 0 0 0 56 50 1 0 0 0 0 56 52 1 0 0 0 0 57 43 1 0 0 0 0 57 44 2 0 0 0 0 57 51 1 0 0 0 0 57 52 1 0 0 0 0 7 58 1 6 0 0 0 8 59 1 6 0 0 0 11 60 1 1 0 0 0 12 61 1 1 0 0 0 13 62 1 1 0 0 0 14 63 1 1 0 0 0 19 64 1 6 0 0 0 20 65 1 6 0 0 0 M END > DB01717 > drugbank > [H][C@]1(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O > InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)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)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 > OIMACDRJUANHTJ-XPWFQUROSA-N > C20H29N10O22P5 > 916.3669 > 916.014595222 > 24 > 86 > -4.979218735353571 > 72.11400416226488 > 0 > 11 > 0 > 0 > bis({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid > -0.20 > -10.28511048900894 > -2.12 > 1 > -5 > 6 > -5 > 0.40742879595424375 > 0.23119595412220986 > 4.974781559811034 > 480.50000000000017 > 176.9767 > 16 > 0 > 6.92e+00 g/l > biotin > 0 > DB01717 > EXPT00535 > experimental > Bis(Adenosine)-5'-Pentaphosphate $$$$