Mrv1909 11061921082D 72 76 0 0 0 0 999 V2000 3.6623 2.0179 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.6148 2.3492 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.0405 1.3264 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.6191 1.4733 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.1316 -0.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1679 1.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2255 0.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7088 0.8426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0617 2.9613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2270 2.9024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3722 1.8101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0027 1.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8660 1.1364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5568 0.6581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5242 1.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6067 0.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2823 2.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9560 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1080 2.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7347 2.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3430 1.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1730 -1.1670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1730 -2.4948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6681 -1.0059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3826 -2.2434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6681 -3.4809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2701 1.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5726 1.3872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0847 1.3767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9264 2.4586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9144 0.9520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4005 0.2854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1301 0.6957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9167 -0.3828 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4619 1.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9536 -1.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6915 -1.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9536 -2.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4446 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6681 -2.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6915 0.9465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1977 1.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3826 -1.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1077 2.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7815 0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0232 1.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6018 1.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1512 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 1.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1009 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3479 2.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8116 2.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6796 2.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2409 1.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8368 1.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 2.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4228 2.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5051 2.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2694 1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9940 1.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4154 1.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2582 1.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9859 3.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2083 2.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7714 3.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3826 3.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2251 -3.7367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1111 -3.7367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 0.5846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6251 0.8784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3381 0.9325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8739 2.9674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 60 1 0 0 0 0 1 61 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 14 1 1 0 0 0 3 15 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 6 0 0 0 4 18 2 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 31 6 1 6 0 0 0 32 7 1 6 0 0 0 8 35 1 0 0 0 0 13 42 1 0 0 0 0 41 16 1 6 0 0 0 19 46 2 0 0 0 0 20 49 2 0 0 0 0 21 62 2 0 0 0 0 34 22 1 1 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 37 2 0 0 0 0 23 38 1 0 0 0 0 24 36 2 0 0 0 0 24 43 1 0 0 0 0 25 40 1 0 0 0 0 25 43 2 0 0 0 0 26 40 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 69 1 0 0 0 0 28 49 1 0 0 0 0 28 54 1 0 0 0 0 28 70 1 0 0 0 0 29 57 1 0 0 0 0 29 59 1 0 0 0 0 29 71 1 0 0 0 0 30 53 1 0 0 0 0 30 62 1 0 0 0 0 30 72 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 1 0 0 0 36 38 1 0 0 0 0 38 40 2 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 44 1 0 0 0 0 39 45 1 0 0 0 0 41 46 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 59 2 0 0 0 0 51 53 1 0 0 0 0 52 57 1 0 0 0 0 52 63 2 0 0 0 0 54 60 1 0 0 0 0 55 56 1 0 0 0 0 55 58 1 0 0 0 0 56 61 1 0 0 0 0 57 64 2 0 0 0 0 58 62 1 0 0 0 0 63 65 1 0 0 0 0 64 66 1 0 0 0 0 65 66 2 0 0 0 0 M END > DB01777 > 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])CCSCCCCC(=O)N([H])CCC4=CN([H])C5=CC=CC=C45)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1 > InChI=1S/C36H54N9O17P3S/c1-36(2,31(49)34(50)40-13-11-27(47)39-14-16-66-15-6-5-9-26(46)38-12-10-22-17-41-24-8-4-3-7-23(22)24)19-59-65(56,57)62-64(54,55)58-18-25-30(61-63(51,52)53)29(48)35(60-25)45-21-44-28-32(37)42-20-43-33(28)45/h3-4,7-8,17,20-21,25,29-31,35,41,48-49H,5-6,9-16,18-19H2,1-2H3,(H,38,46)(H,39,47)(H,40,50)(H,54,55)(H,56,57)(H2,37,42,43)(H2,51,52,53)/t25-,29-,30-,31+,35-/m1/s1 > RFOXOYXMKJPZDH-VTINEICCSA-N > C36H54N9O17P3S > 1009.85 > 1009.257121573 > 17 > 120 > 96.72118051368422 > 0 > 11 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(4-{[2-(1H-indol-3-yl)ethyl]carbamoyl}butyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 0.52 > -3.6462580960984092 > -2.68 > 1 > 5 > -4 > 0.9219272969883872 > 0.825756564562952 > 4.887053440723845 > 391.4499999999999 > 234.75340000000003 > 27 > 0 > 2.10e+00 g/l > 3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium > 0 > DB01777 > EXPT00818 > experimental > CoA-S-trimethylene-acetyl-tryptamine $$$$