PC-Compounds ::= { { id { id cid 60139341 }, atoms { aid { 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 }, element { pt, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value 1 }, { aid 7, value -1 } } }, bonds { aid1 { 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 }, aid2 { 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 }, order { complex, complex, complex, complex, complex, complex, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 63172, 10, -4 }, { 71263, 10, -4 }, { 55082, 10, -4 }, { 54512, 10, -4 }, { 71833, 10, -4 }, { 55082, 10, -4 }, { 71263, 10, -4 }, { 68172, 10, -4 }, { 58172, 10, -4 }, { 58172, 10, -4 }, { 68172, 10, -4 }, { 54512, 10, -4 }, { 71833, 10, -4 }, { 44928, 10, -4 }, { 81417, 10, -4 }, { 63172, 10, -4 }, { 51323, 10, -4 }, { 75022, 10, -4 }, { 37899, 10, -4 }, { 45852, 10, -4 }, { 88446, 10, -4 }, { 41118, 10, -4 }, { 80933, 10, -4 }, { 85227, 10, -4 }, { 63012, 10, -4 }, { 81013, 10, -4 }, { 27322, 10, -4 }, { 71992, 10, -4 }, { 33983, 10, -4 }, { 2, 10, 0 }, { 23353, 10, -4 }, { 7652, 10, -3 }, { 49824, 10, -4 }, { 49143, 10, -4 }, { 77202, 10, -4 }, { 67524, 10, -4 }, { 74237, 10, -4 }, { 52108, 10, -4 }, { 5882, 10, -3 }, { 4308, 10, -3 }, { 83264, 10, -4 }, { 53307, 10, -4 }, { 73038, 10, -4 }, { 42752, 10, -4 }, { 40482, 10, -4 }, { 48952, 10, -4 }, { 94506, 10, -4 }, { 86266, 10, -4 }, { 89358, 10, -4 }, { 57607, 10, -4 }, { 86394, 10, -4 }, { 25474, 10, -4 }, { 71968, 10, -4 }, { 35967, 10, -4 }, { 1394, 10, -3 }, { 19222, 10, -4 } }, y { { 3185, 10, -4 }, { -2693, 10, -4 }, { -2693, 10, -4 }, { -1815, 10, -4 }, { -1815, 10, -4 }, { 9063, 10, -4 }, { 9063, 10, -4 }, { -12204, 10, -4 }, { -12204, 10, -4 }, { 18573, 10, -4 }, { 18573, 10, -4 }, { -11815, 10, -4 }, { -11815, 10, -4 }, { 674, 10, -3 }, { 674, 10, -3 }, { -16815, 10, -4 }, { 26421, 10, -4 }, { 26421, 10, -4 }, { 14427, 10, -4 }, { -16815, 10, -4 }, { 14427, 10, -4 }, { 24334, 10, -4 }, { -16884, 10, -4 }, { 24334, 10, -4 }, { -2723, 10, -3 }, { -273, 10, -2 }, { 12008, 10, -4 }, { -32508, 10, -4 }, { 32508, 10, -4 }, { 20015, 10, -4 }, { 30334, 10, -4 }, { -5978, 10, -4 }, { -5978, 10, -4 }, { 1285, 10, -4 }, { 1285, 10, -4 }, { -1837, 10, -3 }, { -13493, 10, -4 }, { -13493, 10, -4 }, { -1837, 10, -3 }, { 822, 10, -4 }, { 822, 10, -4 }, { 32295, 10, -4 }, { 32295, 10, -4 }, { -11446, 10, -4 }, { -19915, 10, -4 }, { -22184, 10, -4 }, { 13115, 10, -4 }, { -13722, 10, -4 }, { 28957, 10, -4 }, { -30268, 10, -4 }, { -30379, 10, -4 }, { 609, 10, -3 }, { -38708, 10, -4 }, { 38382, 10, -4 }, { 18702, 10, -4 }, { 34957, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 10, 11, 13, 13, 14, 15, 16, 17, 18, 19, 19, 21, 22, 23, 25, 26, 27, 29, 30 }, aid2 { 10, 14, 11, 15, 17, 18, 16, 23, 19, 21, 25, 22, 24, 22, 27, 24, 29, 26, 28, 28, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 602, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07A38000000000000000004000000000001624000003C60 81020000000058B1F400001E00000800000C0CE19E063E86D2081200A803B47744008280203522 2008D8213E6CD80936F6C2959384714864E011C9D98798C8E08E80000000001800000000000000 300000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethylene glycol;1-(2-hydroxyphenyl)ethylideneoxonium;3-phenylisoquinoline;platinum" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethane-1,2-diol;1-(2-hydroxyphenyl)ethylideneoxonium;3-phe nylisoquinoline;platinum" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethane-1,2-diol;1-(2-hydroxyphenyl)ethylideneoxidanium;3-p henylisoquinoline;platinum" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethane-1,2-diol;1-(2-hydroxyphenyl)ethylideneoxidanium;3-p henylisoquinoline;platinum" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethane-1,2-diol;1-(2-hydroxyphenyl)ethylideneoxidanium;3-p henylisoquinoline;platinum" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethylene glycol;1-(2-hydroxyphenyl)ethylideneoxonium;3-phenylisoquinoline;platinum" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "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" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OXQLCXXFTRXQMP-UHFFFAOYSA-O" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "598.143153" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H25NO4Pt" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "598.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=[OH+])C1=CC=CC=C1O.C1=CC=C([C-]=C1)C2=CC3=CC=CC=C3C=N2 .C(CO)O.[Pt]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=[OH+])C1=CC=CC=C1O.C1=CC=C([C-]=C1)C2=CC3=CC=CC=C3C=N2 .C(CO)O.[Pt]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 746, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "598.143153" } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 4, tautomers -1 } } }