Mrv0541 02231215382D 53 55 0 0 1 0 999 V2000 -17.0401 4.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3007 4.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2479 5.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6141 4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6669 3.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8747 4.4554 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -14.1881 3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4487 4.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7621 3.9066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0227 4.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9699 5.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3361 3.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5967 4.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9101 3.7236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1707 4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1178 4.9128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4841 3.6321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5369 2.8088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7447 3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3787 3.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1106 4.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0052 4.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3186 3.9066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5792 4.2725 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 -5.2133 3.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9451 5.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8398 4.6384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1532 4.1810 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 -4.6106 3.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6958 4.8676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4666 3.7236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0406 3.6321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2670 3.9187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 3.2716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2127 2.5850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9261 1.8114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0071 2.8078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6543 2.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4209 2.6008 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.1163 3.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7256 1.8341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1876 2.9054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 3.3051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 2.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 2.9445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3207 3.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5264 3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 4.7910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 5.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 5.1447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9109 4.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 4.1225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 24 23 1 6 0 0 0 24 25 1 1 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 28 27 1 1 0 0 0 28 29 1 6 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 33 32 1 6 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 6 0 0 0 36 38 1 0 0 0 0 33 38 1 0 0 0 0 38 39 1 1 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 2 0 0 0 0 35 44 1 1 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 44 48 1 0 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 47 52 1 0 0 0 0 52 53 1 0 0 0 0 M END > DB01675 > drugbank > CC(=C)C(=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/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17+,18-,19+,23+/m0/s1 > InChIKey=NPALUEYCDZWBOV-BPJJUHQGSA-N > 17 > 74.73035914632261 > 0 > 9 > 835.141423115 > 0 > C25H40N7O17P3S > 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-methylprop-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > -0.38 > -5.5900340402996855 > -2.31 > 835.608 > 1 > 3 > -4 > 1.833404517617852 > 0.8252479627216065 > 4.946047024039826 > 363.62999999999994 > 181.21280000000002 > 21 > 0 > 4.11e+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-methylprop-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > DB01675 > experimental > Methacrylyl-Coenzyme A $$$$