Mrv0541 10231213222D 67 71 0 0 0 0 999 V2000 -0.7364 -22.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3773 -23.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9996 -26.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0858 -25.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2459 -26.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4184 -24.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3128 -24.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5592 -24.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4014 -24.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1551 -24.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1574 -25.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -18.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6431 -22.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0211 -15.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3226 -15.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5785 -26.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6647 -25.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2436 -25.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8248 -26.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 -17.8242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9803 -24.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5922 -14.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9973 -24.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -17.4117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5526 -18.0792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4706 -23.8663 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3066 -14.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5922 -15.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 -24.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5526 -16.7443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5762 -24.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5568 -23.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 -13.6422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7339 -24.3144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8917 -24.0157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0211 -14.8797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 -16.1172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 -14.6248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 -15.9597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7386 -27.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8940 -25.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0835 -23.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -17.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 -24.2019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 -25.1717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6624 -23.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6424 -18.9249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 -20.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7035 -20.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -20.2820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9656 -18.9471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2414 -20.8337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8824 -21.0062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1868 -19.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9756 -21.7405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 -16.9992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 -18.8638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1481 -20.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 -19.4769 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4807 -19.6146 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0619 -20.9200 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.8225 -24.9487 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 -18.5458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 -18.1468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2039 -18.8269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2243 -23.5308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3674 -16.6152 0.0000 H 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 16 5 2 0 0 0 0 17 6 2 0 0 0 0 17 16 1 0 0 0 0 18 11 1 0 0 0 0 19 11 2 0 0 0 0 19 16 1 0 0 0 0 20 12 1 1 0 0 0 21 7 1 0 0 0 0 23 17 1 0 0 0 0 23 18 2 0 0 0 0 25 20 1 0 0 0 0 25 24 1 0 0 0 0 27 22 2 0 0 0 0 28 22 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 13 1 0 0 0 0 32 26 1 0 0 0 0 33 27 1 0 0 0 0 34 9 1 4 0 0 0 34 21 2 0 0 0 0 35 8 1 4 0 0 0 35 29 2 0 0 0 0 36 14 2 0 0 0 0 36 27 1 0 0 0 0 37 14 1 0 0 0 0 37 28 2 0 0 0 0 38 15 2 0 0 0 0 38 22 1 0 0 0 0 39 15 1 0 0 0 0 39 28 1 0 0 0 0 30 39 1 1 0 0 0 40 19 1 0 0 0 0 41 21 1 0 0 0 0 42 23 1 0 0 0 0 24 43 1 6 0 0 0 26 44 1 6 0 0 0 45 29 1 0 0 0 0 46 31 2 0 0 0 0 54 12 1 0 0 0 0 55 13 1 0 0 0 0 56 20 1 0 0 0 0 56 30 1 0 0 0 0 25 57 1 6 0 0 0 59 47 1 0 0 0 0 59 48 1 0 0 0 0 59 49 2 0 0 0 0 59 57 1 0 0 0 0 60 50 1 0 0 0 0 60 51 2 0 0 0 0 60 54 1 0 0 0 0 60 58 1 0 0 0 0 61 52 1 0 0 0 0 61 53 2 0 0 0 0 61 55 1 0 0 0 0 61 58 1 0 0 0 0 62 10 1 0 0 0 0 62 31 1 0 0 0 0 20 63 1 6 0 0 0 24 64 1 1 0 0 0 25 65 1 1 0 0 0 26 66 1 6 0 0 0 30 67 1 6 0 0 0 M END > M2MDB000881 > M2MDB > [H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)C1=C(O)C2=CC=CC=C2C(O)=C1)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O > InChI=1S/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t20-,24-,25-,26+,30-/m1/s1 > PYTINLGPKDJURZ-HSJNEKGZSA-N > C32H42N7O19P3S > 953.698 > 953.146902423 > 21 > 86.05416429634171 > 0 > 11 > 0 > 0 > (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(1,4-dihydroxynaphthalene-2-carbonylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid > 0.55 > -1.2015036773392151 > -2.23 > 1 > 5 > -4 > 1.885155566851922 > 0.8207236406692164 > 4.791091916938753 > 411.07000000000005 > 214.33390000000009 > 21 > 0 > 5.63e+00 g/l > (2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-(2-{[2-(1,4-dihydroxynaphthalene-2-carbonylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid > 0 > ECMDB20032 > 1,4-Dihydroxy-2-naphthoyl-CoA $$$$