Mrv0541 10101211192D 64 68 0 0 0 0 999 V2000 -8.7138 20.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2848 20.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 16.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 16.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 15.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1118 19.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 17.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5243 20.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 19.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6368 18.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 17.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1243 17.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4118 19.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8269 17.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8863 15.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9493 17.6024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1618 16.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 19.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3993 17.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1558 16.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2188 18.0149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.4342 18.2698 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5868 21.1748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -16.9763 16.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6709 16.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7618 21.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2188 17.1899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9993 20.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1618 16.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4612 15.7113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8743 19.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3493 20.4603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.3119 17.1324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.0065 17.7136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.6709 15.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.8863 16.7050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8743 20.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 16.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8863 18.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9993 21.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3493 21.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2008 18.4190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5438 20.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5653 19.3975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8868 19.1419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8868 17.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3638 19.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9348 18.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7118 18.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2368 19.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4342 16.9350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 16.4754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1793 19.0545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0618 18.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3723 19.2260 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -10.8868 18.3169 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.6493 19.0313 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 18.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -12.8487 18.4213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 15.3485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0898 18.8297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7126 18.6698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1743 20.4603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9539 17.5644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 5 3 2 0 0 0 0 7 4 2 0 0 0 0 8 6 1 0 0 0 0 10 9 1 0 0 0 0 16 12 1 1 0 0 0 17 5 1 0 0 0 0 18 6 1 0 0 0 0 19 11 1 0 0 0 0 22 16 1 0 0 0 0 22 21 1 0 0 0 0 24 20 2 0 0 0 0 25 20 1 0 0 0 0 26 23 1 0 0 0 0 27 21 1 0 0 0 0 28 1 1 0 0 0 0 28 2 1 0 0 0 0 28 13 1 0 0 0 0 28 23 1 0 0 0 0 29 7 1 0 0 0 0 29 11 1 0 0 0 0 29 17 1 0 0 0 0 30 24 1 0 0 0 0 31 9 1 4 0 0 0 31 18 2 0 0 0 0 32 8 1 4 0 0 0 32 26 2 0 0 0 0 33 14 2 0 0 0 0 33 24 1 0 0 0 0 34 14 1 0 0 0 0 34 25 2 0 0 0 0 35 15 2 0 0 0 0 35 20 1 0 0 0 0 36 15 1 0 0 0 0 36 25 1 0 0 0 0 27 36 1 1 0 0 0 37 18 1 0 0 0 0 38 19 2 0 0 0 0 21 39 1 6 0 0 0 23 40 1 6 0 0 0 41 26 1 0 0 0 0 49 12 1 0 0 0 0 50 13 1 0 0 0 0 51 16 1 0 0 0 0 51 27 1 0 0 0 0 52 17 1 0 0 0 0 52 29 1 0 0 0 0 22 53 1 6 0 0 0 55 42 1 0 0 0 0 55 43 1 0 0 0 0 55 44 2 0 0 0 0 55 53 1 0 0 0 0 56 45 1 0 0 0 0 56 46 2 0 0 0 0 56 49 1 0 0 0 0 56 54 1 0 0 0 0 57 47 1 0 0 0 0 57 48 2 0 0 0 0 57 50 1 0 0 0 0 57 54 1 0 0 0 0 58 10 1 0 0 0 0 58 19 1 0 0 0 0 16 59 1 6 0 0 0 60 17 1 0 0 0 0 21 61 1 1 0 0 0 22 62 1 1 0 0 0 23 63 1 6 0 0 0 27 64 1 6 0 0 0 M END > M2MDB003549 > M2MDB > [H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CC12OC1([H])C=CC=C2)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/C29H42N7O18P3S/c1-28(2,23(40)26(41)32-8-6-18(37)31-9-10-58-19(38)11-29-7-4-3-5-17(29)52-29)13-50-57(47,48)54-56(45,46)49-12-16-22(53-55(42,43)44)21(39)27(51-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,39-40H,6,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t16-,17?,21-,22-,23+,27-,29?/m1/s1 > ZTMHVINYLDVBNO-FOGVYBFTSA-N > C29H42N7O18P3S > 901.666 > 901.151987801 > 20 > 80.10596060984824 > 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)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2-{7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl}acetyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid > 0.24 > -4.5186475380527416 > -2.22 > 1 > 5 > -3 > 1.8332591602096278 > 0.8251641324353933 > 4.792774674490649 > 383.14000000000004 > 200.3334000000001 > 22 > 0 > 5.48e+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]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2-{7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl}acetyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid > 0 > ECMDB23159 > 2-(1,2-Epoxy-1,2-dihydrophenyl)acetyl-CoA $$$$