Mrv0541 05041413422D 64 68 0 0 1 0 999 V2000 -13.5069 -1.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5470 -3.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2694 -2.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0950 -2.3902 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 3.3523 1.1104 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 -13.0944 -2.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7624 -3.7001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7624 -2.8751 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 -11.0319 -3.2876 0.0000 C 0 0 2 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 0.8838 -1.2640 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 2.6378 2.3479 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 -13.5069 -3.2876 0.0000 C 0 0 0 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 -12.2694 -4.0021 0.0000 C 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 -7.5876 -3.5139 0.0000 N 0 5 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 2.6378 0.6979 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 -13.0944 -4.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0950 -4.1850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3413 -3.8495 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -11.8569 -3.2876 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 1.1387 -2.0486 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 -14.3319 -3.2876 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -11.8569 -4.7165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1588 -1.5734 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.1889 -2.9082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4743 -0.9759 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5045 -2.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9172 -1.3378 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.5883 -2.8451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0749 -1.0390 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.7461 -2.5464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3165 -1.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3467 -2.6095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3413 -2.7257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -1.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5470 -2.6202 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 -7.0064 -1.7559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6568 -2.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4991 -2.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1642 -1.4572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6738 -2.2408 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.9894 -1.6433 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.2527 -2.0914 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -1.7927 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.8316 -1.9421 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.8915 -4.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0273 -3.2496 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 -11.4065 -4.0227 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 1.7432 -1.3316 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 8 1 1 0 0 0 0 8 3 2 0 0 0 0 9 2 1 0 0 0 0 10 4 1 6 0 0 0 10 9 1 0 0 0 0 11 5 1 1 0 0 0 12 2 1 0 0 0 0 14 11 1 0 0 0 0 15 14 1 0 0 0 0 16 13 2 0 0 0 0 17 13 1 0 0 0 0 18 8 1 0 0 0 0 19 15 1 0 0 0 0 21 16 1 0 0 0 0 23 6 2 0 0 0 0 23 16 1 0 0 0 0 24 6 1 0 0 0 0 24 17 2 0 0 0 0 25 7 2 0 0 0 0 25 13 1 0 0 0 0 26 18 2 0 0 0 0 26 20 1 0 0 0 0 9 27 1 1 0 0 0 28 22 2 0 0 0 0 28 27 2 0 0 0 0 29 3 1 0 0 0 0 12 29 1 6 0 0 0 29 20 1 0 0 0 0 30 7 1 0 0 0 0 30 17 1 0 0 0 0 19 30 1 1 0 0 0 14 31 1 6 0 0 0 15 32 1 6 0 0 0 33 18 1 0 0 0 0 34 20 2 0 0 0 0 45 4 1 0 0 0 0 46 5 1 0 0 0 0 47 10 1 0 0 0 0 47 12 1 0 0 0 0 48 11 1 0 0 0 0 48 19 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 9 58 1 6 0 0 0 10 59 1 1 0 0 0 11 60 1 6 0 0 0 12 61 1 1 0 0 0 14 62 1 1 0 0 0 15 63 1 1 0 0 0 19 64 1 6 0 0 0 M CHG 7 22 -1 28 1 33 -1 35 -1 37 -1 39 -1 41 -1 M END > DB03845 > drugbank > [H][C@@]1(C[C@]([H])(N=[N+]=[N-])[C@@]([H])(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)O1)N1C=C(C)C([O-])=NC1=O > InChI=1S/C20H29N10O22P5/c1-8-3-29(20(34)26-18(8)33)12-2-9(27-28-22)10(47-12)4-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-5-11-14(31)15(32)19(48-11)30-7-25-13-16(21)23-6-24-17(13)30/h3,6-7,9-12,14-15,19,31-32H,2,4-5H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,24)(H,26,33,34)/p-5/t9-,10+,11+,12+,14+,15+,19+/m0/s1 > QNIWSXQXLJIUJW-SLFMBYJQSA-I > C20H24N10O22P5 > 911.3272 > 910.975470062 > 23 > 81 > -5.249637904866329 > 70.33980914353674 > 0 > 4 > -5 > 0 > 1-[(2R,4S,5S)-5-[({[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)(oxido)phosphoryl]oxy}(hydroxy)phosphoryl phosphonato)oxy](oxido)phosphoryl}oxy)methyl]-4-azidooxolan-2-yl]-5-methyl-2-oxo-1,2-dihydropyrimidin-4-olate > 1.46 > -5.16824888967773 > -1.39 > 1 > -5 > 5 > -5 > 1.212916992416616 > 0.40751020823380946 > 4.040230389446791 > 466.9000000000001 > 181.87080000000003 > 17 > 0 > 4.09e+01 g/l > biotin > 0 > DB03845 > EXPT03281 > experimental > P1-(5'-Adenosyl)P5-(5'-(3'azido-3'-Deoxythymidyl))Pentaphosphate $$$$