Mrv0541 02231216152D 58 60 0 0 1 0 999 V2000 2.2624 0.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8879 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 1.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4609 1.1247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2742 0.7502 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 0.1003 0.0151 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6487 1.4853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0093 0.3757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7012 0.8251 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 -2.1505 0.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2518 1.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3930 1.2745 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 -3.8200 1.3494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5902 1.0538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1094 1.6950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6600 2.3869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9556 3.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8631 2.1733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2219 2.6924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4518 2.3967 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 1.6265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 3.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6816 2.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9332 1.6519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4524 2.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2226 1.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1795 1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3826 0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1692 0.1631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7526 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5494 -0.2066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7629 0.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5598 0.8039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6230 1.4243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6663 2.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3149 0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2716 0.1511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 1.3494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7419 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4770 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1688 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1256 0.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9039 1.1996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5958 0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3309 1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0228 0.6753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7579 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8011 1.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4498 0.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1849 0.9749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2281 1.7988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8767 0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6119 0.9000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 13.3470 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9863 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2374 1.6351 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 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 1 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 M CHG 2 7 -1 55 1 M END > DB02516 > 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)NCCSC(=O)C[C@@H](O)C[N+](C)(C)C > InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/t16-,17+,21-,22+,23+,27-/m1/s1 > InChIKey=BBRISSLDTUHWKG-NBWGOZPRSA-N > 18 > 83.95980366430986 > 0 > 9 > 910.20983703 > 0 > C28H49N8O18P3S > 0 > [(2R)-4-[(2-{3-[(2R)-4-[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]-2-hydroxy-3,3-dimethylbutanamido]propanamido}ethyl)sulfanyl]-2-hydroxy-4-oxobutyl]trimethylazanium > -1.52 > -10.482208437400248 > -2.44 > 910.718 > 1 > 3 > -3 > 1.833404517617852 > 0.8252479627216065 > 4.946047024039826 > 386.6899999999999 > 211.09080000000003 > 24 > 0 > 3.51e+00 g/l > [(2R)-4-[(2-{3-[(2R)-4-({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)-2-hydroxy-3,3-dimethylbutanamido]propanamido}ethyl)sulfanyl]-2-hydroxy-4-oxobutyl]trimethylazanium > 0 > DB02516 > experimental > O5'-(4-(3-{2-[2-((R)-3-Hydroxy-4-(Trimethylammonio)-1-Oxo-Butyl)Sulfanyl-Ethylcarbamoyl]-Ethylcarbamoyl}-(R)-3-Hydroxy-2,2-Dimethyl-Propyl)-1-Hydroxy-3-Oxido-1,3-Dioxo-2,4-Dioxa-1,3-Diphosphabut-1-Yl) 3'-Phospho-Adenosine $$$$