Mrv0541 02231215372D 57 60 0 0 1 0 999 V2000 10.3136 -1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9477 -0.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5818 -0.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2083 -1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5217 -0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7823 -1.0386 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 8.1482 -1.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4164 -0.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0429 -1.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3563 -0.9471 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 5.8989 -1.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8137 -0.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6697 -0.4897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9302 -0.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2437 -0.3982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4700 -0.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9584 -0.0376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4158 0.6490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1292 1.4226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2101 0.4261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8573 0.9378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6240 0.6331 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.3193 -0.1336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9286 1.3998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3907 0.3285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1341 -0.0712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6767 -0.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8823 -0.5349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2138 0.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5598 0.5294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 1.6293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 1.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 1.3893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 0.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6871 -0.3982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7399 0.4251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3737 -0.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3209 -1.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1131 -0.4897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7997 -0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5391 -0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2257 -1.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1729 -1.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9651 -0.6726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6517 -1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3911 -0.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0777 -1.2215 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.8172 -0.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8700 -0.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5038 -1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2432 -0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9298 -1.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8770 -2.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5636 -2.6852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1375 -2.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4509 -2.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 1 0 0 0 6 7 1 6 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 10 9 1 1 0 0 0 10 11 1 6 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 6 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 17 26 1 1 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 26 35 1 0 0 0 0 29 35 1 0 0 0 0 2 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 2 0 0 0 0 51 57 1 0 0 0 0 M END > DB01652 > drugbank > CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=C(O)C=C1 > 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 > InChIKey=LTVXPVBFJBTNIJ-TYHXJLICSA-N > 18 > 79.89618342299363 > 0 > 10 > 887.136337737 > 0 > C28H40N7O18P3S > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(4-hydroxyphenyl)carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 0.01 > -5.224601853758654 > -2.43 > 887.64 > 1 > 4 > -4 > 1.8334044552982194 > 0.8252479560347554 > 4.945959617701819 > 383.85999999999996 > 194.8594 > 21 > 0 > 3.28e+00 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-3-{[2-({2-[(4-hydroxyphenyl)carbonylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > DB01652 > experimental > 4-Hydroxybenzoyl Coenzyme A > 4-Hydroxybenzoyl-CoA; 4-Hydroxybenzoyl-coenzyme A; Coenzyme A, S-(4-hydroxybenzoate) $$$$