Mrv1909 12201919012D 70 74 0 0 0 0 999 V2000 11.2155 0.4681 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6802 1.8765 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.5970 2.2078 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.0227 1.1849 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.6013 1.3318 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.1139 -0.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1502 1.5957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2078 0.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6910 0.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0440 2.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2092 2.7609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3544 1.6688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9849 1.6547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8481 0.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5389 0.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5064 1.8533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5888 -0.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2645 2.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9381 0.5788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0901 2.1094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 2.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0169 2.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1552 -1.3084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1552 -2.6363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6504 -1.1474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3648 -2.3850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6504 -3.6225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 1.2457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7251 3.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8548 1.6865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8967 0.8106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3827 0.1439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1124 0.5543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8990 -0.5243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4441 1.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9359 -1.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6738 -1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9359 -2.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4268 1.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6504 -2.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6736 0.8050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1798 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 1.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 0.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3648 -1.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0053 1.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 1.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 1.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 1.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9445 2.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2762 1.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7239 2.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2087 2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2589 1.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5231 2.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9453 3.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0594 1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0119 1.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0293 2.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8799 1.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3648 1.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4334 1.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1017 2.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0933 -3.8782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2073 -3.8782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1996 0.4431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6431 0.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8822 3.8782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9075 1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 61 1 0 0 0 0 2 59 1 0 0 0 0 2 63 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 13 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 1 0 0 0 4 16 2 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 6 0 0 0 5 19 2 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 32 7 1 6 0 0 0 33 8 1 6 0 0 0 9 36 1 0 0 0 0 14 43 1 0 0 0 0 42 17 1 6 0 0 0 20 47 2 0 0 0 0 21 50 2 0 0 0 0 22 64 2 0 0 0 0 35 23 1 1 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 38 2 0 0 0 0 24 39 1 0 0 0 0 25 37 2 0 0 0 0 25 46 1 0 0 0 0 26 41 1 0 0 0 0 26 46 2 0 0 0 0 27 41 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 67 1 0 0 0 0 29 50 1 0 0 0 0 29 55 1 0 0 0 0 29 68 1 0 0 0 0 30 54 1 0 0 0 0 30 57 1 0 0 0 0 30 69 1 0 0 0 0 31 56 1 0 0 0 0 31 64 1 0 0 0 0 31 70 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 1 0 0 0 37 39 1 0 0 0 0 39 41 2 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 44 1 0 0 0 0 40 45 1 0 0 0 0 42 47 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 57 2 0 0 0 0 52 56 1 0 0 0 0 53 54 2 0 0 0 0 53 58 1 0 0 0 0 54 60 1 0 0 0 0 55 59 1 0 0 0 0 58 61 2 0 0 0 0 60 62 2 0 0 0 0 61 62 1 0 0 0 0 63 64 1 0 0 0 0 M END > DB03341 > 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)N([H])CCC4=CN([H])C5=C4C=C(Br)C=C5)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1 > InChI=1S/C33H47BrN9O17P3S/c1-33(2,28(47)31(48)38-8-6-23(44)37-9-10-64-14-24(45)36-7-5-18-12-39-21-4-3-19(34)11-20(18)21)15-57-63(54,55)60-62(52,53)56-13-22-27(59-61(49,50)51)26(46)32(58-22)43-17-42-25-29(35)40-16-41-30(25)43/h3-4,11-12,16-17,22,26-28,32,39,46-47H,5-10,13-15H2,1-2H3,(H,36,45)(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,35,40,41)(H2,49,50,51)/t22-,26-,27-,28+,32-/m1/s1 > BBDVCGJBELWXIQ-GMHMEAMDSA-N > C33H47BrN9O17P3S > 1046.667 > 1045.120683996 > 17 > 111 > -3.9551811625055078 > 92.57089924197642 > 0 > 11 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[({[2-(5-bromo-1H-indol-3-yl)ethyl]carbamoyl}methyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > 0.49 > -4.055304005765073 > -2.71 > 1 > -4 > 5 > -4 > 0.9219272969883872 > 0.825756564562952 > 4.887053440723845 > 391.4499999999999 > 228.41920000000002 > 24 > 0 > 2.04e+00 g/l > N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide > 0 > DB03341 > EXPT00819 > experimental > CoA-S-acetyl 5-bromotryptamine $$$$