60139341 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 78 8 8 8 8 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 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 4 1 7 -1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 20 21 21 22 23 23 24 25 25 26 26 27 27 28 29 29 30 30 31 2 3 4 5 6 7 8 32 9 33 12 34 13 35 10 14 11 15 9 36 37 38 39 11 17 18 16 20 16 23 19 40 21 41 25 22 42 24 43 22 27 44 45 46 24 47 29 26 48 49 28 50 28 51 30 52 53 31 54 31 55 56 6 6 6 6 6 6 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 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 6.3172 7.1263 5.5082 5.4512 7.1833 5.5082 7.1263 6.8172 5.8172 5.8172 6.8172 5.4512 7.1833 4.4928 8.1417 6.3172 5.1323 7.5022 3.7899 4.5852 8.8446 4.1118 8.0933 8.5227 6.3012 8.1013 2.7322 7.1992 3.3983 2 2.3353 7.652 4.9824 4.9143 7.7202 6.7524 7.4237 5.2108 5.882 4.308 8.3264 5.3307 7.3038 4.2752 4.0482 4.8952 9.4506 8.6266 8.9358 5.7607 8.6394 2.5474 7.1968 3.5967 1.394 1.9222 0.3185 -0.2693 -0.2693 -0.1815 -0.1815 0.9063 0.9063 -1.2204 -1.2204 1.8573 1.8573 -1.1815 -1.1815 0.674 0.674 -1.6815 2.6421 2.6421 1.4427 -1.6815 1.4427 2.4334 -1.6884 2.4334 -2.723 -2.73 1.2008 -3.2508 3.2508 2.0015 3.0334 -0.5978 -0.5978 0.1285 0.1285 -1.837 -1.3493 -1.3493 -1.837 0.0822 0.0822 3.2295 3.2295 -1.1446 -1.9915 -2.2184 1.3115 -1.3722 2.8957 -3.0268 -3.0379 0.609 -3.8708 3.8382 1.8702 3.4957 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 10 11 13 13 14 15 16 17 18 19 19 21 22 23 25 26 27 29 30 10 14 11 15 17 18 16 23 19 21 25 22 24 22 27 24 29 26 28 28 30 31 31 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 602 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A38000000000000000004000000000001624000003C6081020000000058B1F400001E00000800000C0CE19E063E86D2081200A803B477440082802035222008D8213E6CD80936F6C2959384714864E011C9D98798C8E08E80000000001800000000000000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethylene glycol;1-(2-hydroxyphenyl)ethylideneoxonium;3-phenylisoquinoline;platinum IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethane-1,2-diol;1-(2-hydroxyphenyl)ethylideneoxonium;3-phenylisoquinoline;platinum IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethane-1,2-diol;1-(2-hydroxyphenyl)ethylideneoxidanium;3-phenylisoquinoline;platinum IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethane-1,2-diol;1-(2-hydroxyphenyl)ethylideneoxidanium;3-phenylisoquinoline;platinum IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethane-1,2-diol;1-(2-hydroxyphenyl)ethylideneoxidanium;3-phenylisoquinoline;platinum IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethylene glycol;1-(2-hydroxyphenyl)ethylideneoxonium;3-phenylisoquinoline;platinum InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H10N.C8H8O2.C2H6O2.Pt/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-6(9)7-4-2-3-5-8(7)10;3-1-2-4;/h1-6,8-11H;2-5,10H,1H3;3-4H,1-2H2;/q-1;;;/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OXQLCXXFTRXQMP-UHFFFAOYSA-O Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 598.143153 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H25NO4Pt Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 598.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=[OH+])C1=CC=CC=C1O.C1=CC=C([C-]=C1)C2=CC3=CC=CC=C3C=N2.C(CO)O.[Pt] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=[OH+])C1=CC=CC=C1O.C1=CC=C([C-]=C1)C2=CC3=CC=CC=C3C=N2.C(CO)O.[Pt] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 598.143153 31 0 0 0 0 0 0 0 4 -1