Mrv1909 12011918372D 68 70 0 0 0 0 999 V2000 2.6708 2.3629 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.6054 2.6942 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.0312 1.6715 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.6100 1.8184 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -10.1223 0.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1585 2.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2160 0.6320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6995 1.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2176 3.2474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0524 3.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3630 2.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9933 2.1412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5476 1.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8569 1.4815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5150 2.3397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5977 0.4710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2732 2.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9468 1.0653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 2.5959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0073 3.3304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2565 2.8897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1635 -0.8217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.1635 -2.1494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.6586 -0.6606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.3730 -1.8981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.6586 -3.1355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 1.4385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 1.7323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9050 1.2972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.3910 0.6306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1208 1.0408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.9073 -0.0376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4526 1.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9441 -1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6821 -1.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9441 -1.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4356 1.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6586 -2.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6825 1.2916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1887 1.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3730 -1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7725 0.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0987 2.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3560 2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1090 2.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6878 2.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7773 3.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0143 1.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9347 2.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5304 2.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2665 2.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1987 3.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5135 2.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9517 2.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6199 3.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 1.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 1.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0921 2.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3730 3.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4239 2.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1717 2.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2495 2.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2156 -3.3912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1015 -3.3912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2087 0.9297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 1.2235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 61 1 0 0 0 0 1 64 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 6 0 0 0 3 15 2 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 1 0 0 0 4 18 2 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 29 6 1 6 0 0 0 30 7 1 6 0 0 0 8 33 1 0 0 0 0 14 40 1 0 0 0 0 39 16 1 1 0 0 0 19 48 2 0 0 0 0 20 59 2 0 0 0 0 21 62 2 0 0 0 0 32 22 1 1 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 24 34 2 0 0 0 0 24 41 1 0 0 0 0 25 38 1 0 0 0 0 25 41 2 0 0 0 0 26 38 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 48 1 0 0 0 0 27 57 1 0 0 0 0 27 67 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 68 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 1 0 0 0 34 36 1 0 0 0 0 36 38 2 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 42 1 0 0 0 0 37 43 1 0 0 0 0 39 48 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 45 47 1 0 0 0 0 46 49 1 0 0 0 0 47 50 1 0 0 0 0 49 51 1 0 0 0 0 50 52 1 0 0 0 0 51 53 1 0 0 0 0 52 54 1 0 0 0 0 53 55 1 0 0 0 0 54 56 1 0 0 0 0 55 59 1 0 0 0 0 56 60 1 0 0 0 0 57 58 1 0 0 0 0 58 62 1 0 0 0 0 59 61 1 0 0 0 0 63 64 1 0 0 0 0 M END > DB02271 > drugbank > [H]N([H])C1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@H](O)C(=O)N([H])CCC(=O)N([H])CCSCC(=O)CCCCCCCCCCCCC)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1 > InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(44)21-64-19-18-38-27(45)16-17-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-20-26-30(59-61(49,50)51)29(46)35(58-26)43-24-42-28-32(37)40-23-41-33(28)43/h23-24,26,29-31,35,46-47H,4-22H2,1-3H3,(H,38,45)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t26-,29-,30-,31-,35-/m1/s1 > JKWHUJMJVNMKEF-SXKLBCNJSA-N > C36H64N7O17P3S > 991.916 > 991.329223883 > 17 > 128 > 99.12250435085276 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3S)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-oxopentadecyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 1.88 > -0.43226971376507506 > -2.69 > 1 > 3 > -4 > 0.9219272969883872 > 0.825756564562952 > 4.887053440723845 > 363.6299999999998 > 232.41240000000005 > 33 > 0 > 2.05e+00 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3S)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-oxopentadecyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid > 0 > DB02271 > EXPT02345 > experimental > S-(2-oxo)pentadecylcoa $$$$