Mrv0541 02231216552D 57 59 0 0 1 0 999 V2000 -20.3850 5.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.6911 5.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9577 5.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2638 5.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5304 5.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8365 5.2769 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -16.1031 5.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4093 5.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4489 4.3842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6758 5.5859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -13.9820 5.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2485 5.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5547 5.0709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8212 5.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7816 6.2726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1274 5.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3939 5.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7001 4.9335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9666 5.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9270 6.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2728 4.8648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3125 4.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5393 5.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1616 4.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9170 5.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8059 5.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1120 5.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3786 5.5516 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 -5.0009 4.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7563 6.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6451 5.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9513 5.4829 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 -4.3976 4.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5049 6.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2575 5.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 5.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 4.9679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0612 5.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5393 4.6279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9857 3.9341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6867 3.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7835 4.1442 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4224 3.6222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1938 3.9146 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.9015 4.6861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4862 3.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9653 4.2069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2844 4.6746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8063 4.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5752 4.3346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5285 5.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 6.1644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0946 6.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8924 6.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 5.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 5.5341 0.0000 N 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 28 27 1 6 0 0 0 28 29 1 1 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 32 31 1 1 0 0 0 32 33 1 6 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 37 36 1 6 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 6 0 0 0 40 42 1 0 0 0 0 37 42 1 0 0 0 0 42 43 1 1 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 2 0 0 0 0 39 48 1 1 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 48 52 1 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 55 56 2 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 M END > DB03415 > drugbank > CCCCCSCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(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 > InChI=1S/C28H48N7O17P3S2/c1-4-5-6-10-56-13-19(37)57-11-9-30-18(36)7-8-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21+,22-,23+,27+/m0/s1 > InChIKey=JMFXDZKFFYUOAN-AJHJKSEASA-N > 17 > 84.20692275137861 > 0 > 9 > 911.176094061 > 0 > C28H48N7O17P3S2 > 0 > {[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3S)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[2-(pentylsulfanyl)acetyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 0.20 > -4.696946523299687 > -2.42 > 911.769 > 1 > 3 > -4 > 1.833404517617852 > 0.8252479627216065 > 4.946047024039826 > 363.62999999999994 > 203.21200000000002 > 26 > 0 > 3.45e+00 g/l > [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3S)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[2-(pentylsulfanyl)acetyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > DB03415 > experimental > 3-Thiaoctanoyl-Coenzyme A $$$$