Mrv0541 02231217232D 56 59 0 0 1 0 999 V2000 2.2552 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8893 0.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 0.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4633 1.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2761 0.7171 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 0.0898 -0.0223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 1.4565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0155 0.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7021 0.8085 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 -2.1595 0.1220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 1.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 1.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1281 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8147 1.3574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5883 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1000 1.7180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6426 2.4046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9292 3.1782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8483 2.1817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2011 2.6934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4344 2.3887 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7390 1.6221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1298 3.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6677 2.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9243 1.6844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4360 2.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2096 2.0450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1760 1.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3817 0.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1775 0.1985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7677 -0.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5620 -0.1551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7662 0.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5605 0.8670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6287 1.3574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6815 2.1807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3153 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 0.0767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0547 1.2659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7413 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4807 1.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1673 0.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1145 -0.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9068 1.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5934 0.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3328 0.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0194 0.5341 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7588 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4454 0.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1848 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8714 0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8186 -0.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5052 -0.9295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0792 -0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3926 -0.3807 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 6 0 0 0 10 11 1 1 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 6 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 1 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 26 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 29 34 1 0 0 0 0 34 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 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 2 0 0 0 0 50 56 1 0 0 0 0 M END > DB04067 > 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=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSCC1=CC=C(O)C=C1 > InChI=1S/C28H42N7O17P3S/c1-28(2,23(39)26(40)31-8-7-19(37)30-9-10-56-12-16-3-5-17(36)6-4-16)13-49-55(46,47)52-54(44,45)48-11-18-22(51-53(41,42)43)21(38)27(50-18)35-15-34-20-24(29)32-14-33-25(20)35/h3-6,14-15,18,21-23,27,36,38-39H,7-13H2,1-2H3,(H,30,37)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t18-,21+,22-,23-,27+/m0/s1 > InChIKey=FZQUTWRNQJPTSH-URRMKJPSSA-N > 17 > 79.60109616710572 > 0 > 10 > 873.157073179 > 0 > C28H42N7O17P3S > 0 > {[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(4-hydroxyphenyl)methyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > -0.28 > -5.111679399459691 > -2.42 > 873.656 > 1 > 4 > -4 > 1.83340450905476 > 0.8252479618028294 > 4.946035012656898 > 366.7899999999999 > 194.0339 > 21 > 0 > 3.34e+00 g/l > [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-3-({2-[(2-{[(4-hydroxyphenyl)methyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > DB04067 > experimental > 4-Hydroxybenzyl Coenzyme A $$$$