Mrv1652306222023462D 60 62 0 0 1 0 999 V2000 1.5749 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5383 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8883 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1459 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8554 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5698 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8567 8.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7133 12.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0280 6.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3874 5.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5711 8.2834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1409 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6931 5.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8768 8.0058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3248 8.6189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7133 14.0584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.4468 5.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6069 6.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9988 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4643 7.2914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7133 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5330 4.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4264 14.0584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2843 14.0584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.1142 5.6950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.2743 6.8511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.9394 5.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7999 6.5377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1409 15.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 13.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6973 8.0921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4277 14.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9988 15.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3312 9.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4353 10.5910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2701 10.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5547 10.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7297 9.2189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2527 11.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6027 11.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8567 9.5209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4277 11.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6574 7.4629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4963 9.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4277 10.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8832 9.9779 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.1422 9.9334 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.4277 11.1709 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 14.4709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 13.2334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1459 15.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6143 9.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1725 8.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1533 7.8119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9988 13.6459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2882 7.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 7 6 1 0 0 0 0 9 8 1 0 0 0 0 14 10 1 1 0 0 0 15 6 1 0 0 0 0 16 5 1 0 0 0 0 19 14 1 0 0 0 0 19 18 1 0 0 0 0 21 17 2 0 0 0 0 22 17 1 0 0 0 0 23 20 1 0 0 0 0 24 18 1 0 0 0 0 25 2 1 0 0 0 0 25 3 1 0 0 0 0 25 11 1 0 0 0 0 25 20 1 0 0 0 0 26 21 1 0 0 0 0 27 8 1 4 0 0 0 27 15 2 0 0 0 0 28 7 1 4 0 0 0 28 23 2 0 0 0 0 29 12 2 0 0 0 0 29 21 1 0 0 0 0 30 12 1 0 0 0 0 30 22 2 0 0 0 0 31 13 2 0 0 0 0 31 17 1 0 0 0 0 32 13 1 0 0 0 0 32 22 1 0 0 0 0 24 32 1 1 0 0 0 33 15 1 0 0 0 0 34 16 2 0 0 0 0 18 35 1 6 0 0 0 20 36 1 6 0 0 0 37 23 1 0 0 0 0 45 10 1 0 0 0 0 46 11 1 0 0 0 0 47 14 1 0 0 0 0 47 24 1 0 0 0 0 19 48 1 1 0 0 0 50 38 1 0 0 0 0 50 39 1 0 0 0 0 50 40 2 0 0 0 0 50 48 1 0 0 0 0 51 41 1 0 0 0 0 51 42 2 0 0 0 0 51 45 1 0 0 0 0 51 49 1 0 0 0 0 52 43 1 0 0 0 0 52 44 2 0 0 0 0 52 46 1 0 0 0 0 52 49 1 0 0 0 0 53 9 1 0 0 0 0 53 16 1 0 0 0 0 54 4 1 0 0 0 0 55 5 1 0 0 0 0 14 56 1 6 0 0 0 18 57 1 1 0 0 0 19 58 1 1 0 0 0 20 59 1 6 0 0 0 24 60 1 6 0 0 0 M END > CDB005139 > CDB > [H]\C(C)=C(\[H])C(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)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/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b5-4+/t14-,18-,19-,20+,24-/m1/s1 > KFWWCMJSYSSPSK-PAXLJYGASA-N > C25H40N7O17P3S > 835.608 > 835.141423115 > 19 > 93 > 75.88685494575334 > 0 > 9 > 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-[(2E)-but-2-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid > 0.03 > -4.24267576937707 > -2.17 > 1 > 3 > -4 > 1.8865544644008798 > 0.8191671959681748 > 6.43491190778609 > 370.61000000000007 > 183.57260000000008 > 21 > 0 > 5.59e+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-[(2E)-but-2-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid > 0 > CDB005139 > Crotonoyl-CoA $$$$