Mrv2104 05272301562D 63 66 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 13.5313 -8.8904 0.0000 O 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 14.2457 -6.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9602 -6.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9602 -5.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6747 -5.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6747 -4.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3892 -3.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3892 -5.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1036 -5.1779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3892 -6.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1036 -6.8279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1036 -7.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6747 -6.8279 0.0000 C 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 2 0 0 0 0 19 17 1 4 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 21 31 2 0 0 0 0 2 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 44 47 1 0 0 0 0 42 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 41 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 53 59 1 0 0 0 0 54 60 1 0 0 0 0 60 61 2 0 0 0 0 52 61 1 0 0 0 0 37 62 1 0 0 0 0 34 63 1 0 0 0 0 M CHG 4 45 -1 47 -1 62 -1 63 -1 M END > NP0339756 > NP-MRD > COC1=CC(C=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2OP([O-])([O-])=O)N2C=NC3=C2N=CN=C3N)=CC(OC)=C1O > InChI=1/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-4 > RBFUWESMWRUGFY-UHFFFAOYNA-J > C32H42N7O20P3S > 969.7 > 969.144013268 > 20 > 105 > 89.34853687493137 > 0 > 6 > -4 > 0 > [5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl {[3-hydroxy-3-({2-[(2-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropyl phosphonato]oxy}phosphonate > -4.091880014187019 > 1 > 4 > -4 > 0.9219272966395308 > 0.8257565631742607 > 4.887037627902868 > 413.63999999999993 > 213.04470000000006 > 24 > 0 > [5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl [3-hydroxy-3-({2-[(2-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropyl phosphonato]oxyphosphonate > 0 > NP0339756 > sinapoyl-CoA $$$$