Mrv2104 05272302182D 72 78 0 0 0 0 999 V2000 4.8300 -0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8300 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5445 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5445 -3.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2589 -1.8186 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9734 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6879 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4023 -2.2311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1168 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1168 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8313 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5458 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2602 -2.2311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9747 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9747 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6892 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6892 -3.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4036 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9911 -1.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8161 -2.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1181 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8326 -1.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5470 -1.4061 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.9595 -2.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2615 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9760 -1.4061 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.5635 -2.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6905 -1.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4049 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1194 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8731 -1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0446 -0.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8292 -0.4211 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.0842 -1.2058 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 20.5743 0.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6138 -0.1662 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 20.4251 -2.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2456 -2.0099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0126 -2.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2056 -2.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3482 -3.5643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9357 -4.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4877 -4.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2328 -5.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7848 -6.2896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4258 -5.8480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8738 -5.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1287 -4.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2414 -4.5563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1551 -3.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3885 -0.6916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 15.1345 -0.6916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.1155 -2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 -3.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2223 -3.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8098 -2.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 -2.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4508 -2.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6438 -2.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3889 -1.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 -1.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 -1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 -0.8664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 -0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 -1.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7479 -1.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 -0.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 -1.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 -1.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9749 -1.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 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 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 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 33 35 2 0 0 0 0 33 36 1 0 0 0 0 31 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 30 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 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 46 47 1 0 0 0 0 47 48 2 0 0 0 0 42 48 1 0 0 0 0 43 49 1 0 0 0 0 49 50 2 0 0 0 0 41 50 1 0 0 0 0 26 51 1 0 0 0 0 23 52 1 0 0 0 0 2 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 60 66 1 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 53 71 1 0 0 0 0 56 71 1 0 0 0 0 57 68 1 0 0 0 0 M CHG 4 34 -1 36 -1 51 -1 52 -1 M END > NP0339834 > NP-MRD > CC(C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N > InChI=1/C43H66N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-23,26-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4 > CJJBDUCNUMWUJX-UHFFFAOYNA-J > C43H62N7O18P3S > 1089.98 > 1089.310684672 > 18 > 134 > 104.93260821430604 > 0 > 5 > -4 > 0 > [5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl [(3-{[2-({2-[(2-{9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}propanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxy]phosphonate > -1.2918251130984062 > 1 > 7 > -4 > 0.9219272969883876 > 0.8257565645629557 > 4.887053440723844 > 392.0199999999999 > 253.38130000000007 > 22 > 0 > [5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl (3-{[2-({2-[(2-{9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl}propanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxyphosphonate > 0 > NP0339834 > 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA $$$$