56841905 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 78 17 17 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 24 -1 25 -1 1 1 1 1 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 26 26 26 26 27 27 28 28 29 29 29 30 30 31 31 31 32 33 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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 26 27 28 31 33 1 1 27 14 29 26 78 2 1 28 15 30 26 79 2 1 29 27 32 35 37 1 1 30 5 28 32 40 1 1 32 4 30 29 82 2 1 47 45 49 50 54 1 1 51 49 58 56 102 2 1 59 12 56 61 65 1 1 20 -1 19 74 75 21 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 13.6875 14.3946 14.3946 11.666 12.9335 13.6766 13.4688 13.6338 12.9532 11.2025 11.7377 17.4798 3.7921 9.2396 12.319 11.5963 15.4391 1.2039 2.155 2.8981 4.1582 5.4672 5.5242 12.9804 12.9804 10.7793 10.1539 11.6936 10.4427 11.9824 10.3942 11.357 11.1159 8.9507 10.7517 12.0302 9.8173 8.6141 8.903 12.7256 10.8271 13.2701 12.6557 10.0826 12.3668 11.4525 12.8967 11.975 13.7448 12.5877 14.7351 11.3059 14.4198 11.9457 13.9428 15.697 12.9623 15.4042 16.4895 13.8453 16.3641 14.8234 12.1992 11.3566 17.1052 12.1781 10.4345 10.2515 18.0955 11.2672 10.3895 0.4608 0.996 3.8492 4.6582 4.6582 5.1582 9.8912 12.525 10.9705 10.153 11.9635 8.7175 8.3683 11.1334 11.2992 10.0089 8.2324 8.0667 8.4881 10.2206 13.3484 13.4617 13.8598 13.0785 9.6218 9.6677 10.5434 11.2609 13.2792 14.0035 15.1341 10.8452 10.8911 11.7667 14.0049 14.8805 14.8347 13.3532 14.1344 14.5325 15.3885 16.1687 15.7266 16.004 10.9859 14.1427 13.4094 16.9829 16.5157 15.401 14.773 16.5578 17.2968 17.7121 12.7074 9.9129 10.0599 9.6618 10.4431 18.1818 18.7094 18.0092 11.2474 9.8408 0.0459 0 0.8756 1.6024 0.8671 0.3895 2.2839 5.5226 5.5242 6.0611 13.1409 12.3815 13.1409 12.3815 1.306 2.0131 0.5989 6.7725 8.7272 8.0581 7.08 11.3775 5.6135 13.6825 12.0353 13.3754 10.4527 9.0012 10.0018 14.3454 14.6742 8.3138 8.0048 8.6739 7.4138 8.3649 10.4527 0.5989 2.0131 9.5015 8.8068 9.3071 7.9179 8.4182 10.5371 7.7235 11.0851 9.8902 6.9668 10.8907 7.2232 8.3066 7.4176 7.749 11.974 10.3108 11.5854 6.2237 12.4743 12.6687 13.3224 5.8214 12.7925 14.2734 12.9316 5.0783 7.3889 13.0134 10.4264 12.5962 15.2006 13.6748 13.2362 15.6701 14.2472 15.4622 15.8376 15.3101 12.4482 16.8729 15.7813 13.3735 12.5874 17.3652 16.8158 7.6447 9.2919 8.3649 8.9527 9.9527 7.4138 9.6152 9.1304 10.7658 11.1083 7.5946 10.4646 9.6776 6.4783 7.2579 6.6336 8.7951 8.0155 6.9568 12.1029 9.1879 9.7211 10.5024 10.9004 6.6385 5.7629 5.8088 13.2583 12.383 12.229 12.1811 5.4932 4.6175 4.6634 6.9282 6.9741 7.8497 10.2348 9.8367 10.618 12.0584 12.1939 13.1452 13.8317 14.4541 16.2141 16.111 14.2089 14.8484 15.6877 16.0801 12.1572 11.8586 13.9503 17.1958 15.4462 13.9631 13.1819 12.7838 11.9734 12.6737 13.2014 17.9849 17.1043 8.1054 7.2298 7.1839 9.4208 9.8984 9.163 7.3983 6.9122 11.0727 10.1427 0 0.7593 2.612 1.8526 8 8 6 5 6 5 6 6 8 8 8 8 8 8 5 8 6 8 5 8 8 8 8 8 8 16 16 26 27 28 29 30 32 33 33 36 41 43 45 47 50 51 57 59 63 63 64 66 67 70 50 64 31 78 79 35 5 4 36 41 43 46 45 46 54 57 102 63 12 64 66 67 70 71 71 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2010 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC00060000000000000400000000000162C588003C60C102000000005881F400001E00180800000F7CE19E0633CEF3CB9600A80327F37C0282882121222008B9217D6C980F26FEC4F59B87702867F011DBE807FAD9F39FC0000140000A1000D08006840814A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 azanide;dichloroplatinum(2+);(5Z)-5-(dimethylaminohydrazono)imidazole-4-carboxamide;methyl (1R,9R,10S,11R,12R,19R)-11-acetoxy-12-ethyl-5-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylic acid methyl ester;azanide;dichloroplatinum(2+);(5Z)-5-(dimethylaminohydrazinylidene)-4-imidazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 azanide;dichloroplatinum(2+);(5<I>Z</I>)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;methyl (1<I>R</I>,9<I>R</I>,10<I>S</I>,11<I>R</I>,12<I>R</I>,19<I>R</I>)-11-acetyloxy-12-ethyl-5-[(13<I>S</I>,15<I>R</I>,17<I>S</I>)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.0<SUP>4,12</SUP>.0<SUP>5,10</SUP>]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0<SUP>1,9</SUP>.0<SUP>2,7</SUP>.0<SUP>16,19</SUP>]nonadeca-2(7),3,5,13-tetraene-10-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 azanide;dichloroplatinum(2+);(5Z)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 azanide;bis(chloranyl)platinum(2+);(5Z)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(13S,15R,17S)-17-ethyl-13-methoxycarbonyl-17-oxidanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-6-methoxy-8-methyl-10-oxidanyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9R,10S,11R,12R,19R)-11-acetoxy-5-[(13S,15R,17S)-13-carbomethoxy-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-12-ethyl-10-hydroxy-6-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylic acid methyl ester;azanide;dichloroplatinum(2+);(5Z)-5-(dimethylaminohydrazono)imidazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C46H58N4O9.C6H10N6O.2ClH.2H2N.Pt/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(17-21-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-16-15-31-34(35(32)56-5)48(4)38-44(31)19-22-50-20-12-18-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-12(2)11-10-6-4(5(7)13)8-3-9-6;;;;;/h10-16,18,28,37-39,47,54-55H,8-9,17,19-26H2,1-7H3;3,11H,1-2H3,(H2,7,13);2*1H;2*1H2;/q;;;;2*-1;+4/p-2/b;10-6-;;;;;/t28-,37-,38+,39+,42-,43+,44+,45-,46-;;;;;;/m0....../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RAKOAOWWKMAWEF-RTKHXQTDSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1289.451936 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C52H72Cl2N12O10Pt Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1291.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C6=C(C=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.CN(C)NN=C1C(=NC=N1)C(=O)N.[NH2-].[NH2-].Cl[Pt+2]Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C6=C(C=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.CN(C)N/N=C\1/C(=NC=N1)C(=O)N.[NH2-].[NH2-].Cl[Pt+2]Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 252 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1289.451936 77 9 9 0 1 1 0 0 5 -1