Mrv2104 05272302172D 53 55 0 0 0 0 999 V2000 6.0846 -6.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6721 -7.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2596 -8.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3866 -8.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3866 -8.8904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1010 -7.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1010 -6.8279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8155 -8.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5300 -7.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2444 -8.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9589 -7.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9589 -6.8279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6734 -8.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3879 -7.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1023 -8.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8168 -7.6529 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.5313 -8.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2457 -7.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9602 -8.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6747 -7.6529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5313 -8.8904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 -7.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2432 -7.6529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5287 -7.2404 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.9412 -6.5259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8142 -6.8279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0997 -7.2404 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6872 -6.5259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 -7.6529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6708 -7.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0437 -7.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -8.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 -9.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3117 -9.8324 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4953 -9.6608 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1186 -10.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 -10.6393 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9369 -8.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2724 -9.3986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3494 -7.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7973 -7.3173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1699 -7.8442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5824 -7.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3893 -7.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9414 -6.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7483 -6.8597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6864 -5.9035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8795 -5.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 -6.3451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4756 -8.1217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7219 -8.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5122 -7.9548 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1162 -7.9548 0.0000 O 0 5 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 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 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 0 0 0 0 19 20 1 0 0 0 0 17 21 2 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 32 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 31 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 43 49 1 0 0 0 0 44 50 1 0 0 0 0 50 51 2 0 0 0 0 42 51 1 0 0 0 0 27 52 1 0 0 0 0 24 53 1 0 0 0 0 M CHG 4 35 -1 37 -1 52 -1 53 -1 M END > NP0339830 > NP-MRD > CC(C)(COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CCO > InChI=1/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4 > BERBFZCUSMQABM-UHFFFAOYNA-J > C24H36N7O18P3S > 835.57 > 835.107233835 > 18 > 89 > 74.11466349574738 > 0 > 6 > -4 > 0 > 3-hydroxy-3-{[2-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate > -6.645972776431737 > 1 > 3 > -4 > 0.9219272969883876 > 0.8257565645629557 > 4.887053440723844 > 395.17999999999995 > 174.12280000000004 > 22 > 0 > 3-hydroxy-3-{[2-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate > 0 > NP0339830 > 3-hydroxypropanoyl-CoA $$$$