Mrv0541 01211515262D 63 66 0 0 0 0 999 V2000 -8.4912 12.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8412 12.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 11.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7653 12.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 12.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7653 13.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 13.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 13.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8083 13.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5228 13.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6649 13.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9505 13.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8096 7.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6662 11.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9810 5.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3404 4.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 13.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 13.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6219 13.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5241 7.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0939 13.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 13.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6461 4.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8298 7.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2778 7.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6662 13.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3998 4.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5598 5.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9518 13.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4173 6.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 14.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6662 12.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4860 3.4922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3794 13.1609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2373 13.1609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.0672 4.7976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.2273 5.9537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8924 4.3127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7529 5.6403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6219 14.3984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0939 14.3984 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5215 12.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6503 7.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3807 13.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9518 14.3984 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3364 14.8109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7653 14.8109 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -10.2842 8.4674 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -11.3882 9.6936 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -10.2231 9.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5077 9.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6827 8.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2057 10.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5557 10.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8096 8.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3807 11.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6103 6.5655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4493 8.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3807 9.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8362 9.0805 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.0952 9.0359 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.3807 10.2734 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 13.5734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 8 7 1 0 0 0 0 10 9 1 0 0 0 0 12 11 1 0 0 0 0 17 5 2 0 0 0 0 18 6 2 0 0 0 0 18 17 1 0 0 0 0 19 7 1 0 0 0 0 19 17 1 0 0 0 0 20 13 1 0 0 0 0 21 9 1 0 0 0 0 22 8 1 0 0 0 0 25 20 1 0 0 0 0 25 24 1 0 0 0 0 27 23 2 0 0 0 0 28 23 1 0 0 0 0 29 26 1 0 0 0 0 30 24 1 0 0 0 0 31 18 1 0 0 0 0 32 1 1 0 0 0 0 32 2 1 0 0 0 0 32 14 1 0 0 0 0 32 26 1 0 0 0 0 33 27 1 0 0 0 0 34 11 1 4 0 0 0 34 21 2 0 0 0 0 35 10 1 4 0 0 0 35 29 2 0 0 0 0 36 15 2 0 0 0 0 36 27 1 0 0 0 0 37 15 1 0 0 0 0 37 28 2 0 0 0 0 38 16 2 0 0 0 0 38 23 1 0 0 0 0 39 16 1 0 0 0 0 39 28 1 0 0 0 0 39 30 1 0 0 0 0 40 19 2 0 0 0 0 41 21 1 0 0 0 0 42 22 2 0 0 0 0 43 24 1 0 0 0 0 44 26 1 0 0 0 0 45 29 1 0 0 0 0 46 31 2 0 0 0 0 47 31 1 0 0 0 0 55 13 1 0 0 0 0 56 14 1 0 0 0 0 57 20 1 0 0 0 0 57 30 1 0 0 0 0 58 25 1 0 0 0 0 60 48 1 0 0 0 0 60 49 1 0 0 0 0 60 50 2 0 0 0 0 60 58 1 0 0 0 0 61 51 1 0 0 0 0 61 52 2 0 0 0 0 61 55 1 0 0 0 0 61 59 1 0 0 0 0 62 53 1 0 0 0 0 62 54 2 0 0 0 0 62 56 1 0 0 0 0 62 59 1 0 0 0 0 63 12 1 0 0 0 0 63 22 1 0 0 0 0 M CHG 5 41 -1 45 -1 47 -1 48 -1 49 -1 M END > CHEM042009 > chemdb > CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C(N)N=CN=C12)C(O)C([O-])=NCCC([O-])=NCCSC(=O)CCC(=O)C1=CC=CC=C1C([O-])=O > InChI=1S/C32H44N7O20P3S/c1-32(2,26(44)29(45)35-10-9-21(41)34-11-12-63-22(42)8-7-19(40)17-5-3-4-6-18(17)31(46)47)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(43)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,43-44H,7-14H2,1-2H3,(H,34,41)(H,35,45)(H,46,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5 > KVAQAPQXOXTRAE-UHFFFAOYSA-I > C32H39N7O20P3S > 966.68 > 966.121086751 > 22 > 102 > 86.33977670426596 > 0 > 5 > -5 > 0 > 2-[4-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-4-oxobutanoyl]benzoate > 0.86 > -3.049710154592589 > -2.05 > 1 > 4 > -5 > 1.8926462643140214 > 0.8197380381546613 > 4.935480060892806 > 439.13000000000005 > 244.91230000000004 > 25 > 0 > 9.42e+00 g/l > 2-{4-[(2-{[3-({4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-1-oxidobutylidene}amino)-1-oxidopropylidene]amino}ethyl)sulfanyl]-4-oxobutanoyl}benzoate > 0 > 4-(2'-carboxyphenyl)-4-oxobutyryl-CoA $$$$