Mrv1652310011601222D 62 65 0 0 1 0 999 V2000 -5.2497 -0.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9209 -2.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8657 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0257 -3.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5331 -2.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6932 -3.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1812 -1.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4275 -1.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2698 -2.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0234 -1.8684 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 -4.8316 -1.9421 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 -14.1120 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4469 -3.4726 0.0000 C 0 0 0 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 -9.8486 -2.0546 0.0000 C 0 0 0 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 1.3687 -0.5966 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 -6.3390 -1.2710 0.0000 C 0 0 1 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 -7.0064 -1.7559 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 -13.4445 -2.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5853 -1.6065 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 -10.6023 -1.7191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7601 -1.4203 0.0000 N 0 0 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 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.1143 -3.9575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7624 -2.8751 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 -6.4252 -0.4505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9202 -2.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5308 -1.1973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -2.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 -3.2137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 -3.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4743 -0.9759 0.0000 O 0 0 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 -3.0749 -1.0390 0.0000 O 0 0 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 -1.3220 -1.1584 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 0.0992 -0.1841 0.0000 O 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 -2.6568 -2.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -2.6617 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 -3.4105 -1.7927 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -12.6909 -2.3533 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 -1.8239 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 0.6288 -0.4794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2527 -2.0914 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 5 3 1 0 0 0 0 6 4 2 0 0 0 0 8 7 1 0 0 0 0 10 9 1 0 0 0 0 15 3 2 0 0 0 0 15 4 1 0 0 0 0 16 5 2 0 0 0 0 16 6 1 0 0 0 0 17 11 1 1 0 0 0 18 7 1 0 0 0 0 21 17 1 0 0 0 0 21 20 1 0 0 0 0 23 19 2 0 0 0 0 24 19 1 0 0 0 0 25 22 1 0 0 0 0 26 20 1 0 0 0 0 27 15 1 0 0 0 0 28 1 1 0 0 0 0 28 2 1 0 0 0 0 28 12 1 0 0 0 0 28 22 1 0 0 0 0 29 23 1 0 0 0 0 30 9 1 4 0 0 0 30 18 2 0 0 0 0 31 8 1 4 0 0 0 31 25 2 0 0 0 0 32 13 2 0 0 0 0 32 23 1 0 0 0 0 33 13 1 0 0 0 0 33 24 2 0 0 0 0 34 14 2 0 0 0 0 34 19 1 0 0 0 0 35 14 1 0 0 0 0 35 24 1 0 0 0 0 26 35 1 1 0 0 0 36 16 1 0 0 0 0 37 18 1 0 0 0 0 38 20 1 0 0 0 0 22 39 1 1 0 0 0 40 25 1 0 0 0 0 41 27 2 0 0 0 0 49 11 1 0 0 0 0 50 12 1 0 0 0 0 51 17 1 0 0 0 0 51 26 1 0 0 0 0 21 52 1 1 0 0 0 54 42 1 0 0 0 0 54 43 1 0 0 0 0 54 44 2 0 0 0 0 54 52 1 0 0 0 0 55 45 1 0 0 0 0 55 46 2 0 0 0 0 55 49 1 0 0 0 0 55 53 1 0 0 0 0 56 47 1 0 0 0 0 56 48 2 0 0 0 0 56 50 1 0 0 0 0 56 53 1 0 0 0 0 57 10 1 0 0 0 0 57 27 1 0 0 0 0 17 58 1 6 0 0 0 59 20 1 0 0 0 0 21 60 1 1 0 0 0 22 61 1 1 0 0 0 26 62 1 6 0 0 0 M END > BMDB0006467 > bmdb > [H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)C1=CC=C(O)C=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/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20?,21-,22+,26-/m1/s1 > LTVXPVBFJBTNIJ-MJEJKHSFSA-N > C28H40N7O18P3S > 887.64 > 887.136339644 > 20 > 97 > 81.62886631824026 > 0 > 10 > 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-N-(2-{[2-(4-hydroxybenzoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-3,3-dimethylbutanimidic acid > 0.12 > -2.496349186121628 > -2.19 > 1 > 4 > -4 > 1.8915811814650079 > 0.8196379278897932 > 4.155240275641335 > 390.8400000000001 > 195.90280000000013 > 21 > 0 > 5.68e+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-N-(2-{[2-(4-hydroxybenzoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-3,3-dimethylbutanimidic acid > 0 > BMDB0006467 > 4-hydroxybenzoyl-CoA $$$$