PC-Compounds ::= { { id { id cid 60139429 }, 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 }, element { pt, o, o, o, n, 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 }, charge { { aid 6, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17 }, aid2 { 2, 3, 5, 6, 8, 18, 9, 19, 6, 16, 7, 11, 10, 10, 12, 9, 20, 21, 22, 23, 13, 15, 24, 14, 25, 16, 26, 15, 17, 27, 28, 29, 30, 31 }, order { complex, complex, complex, complex, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 41095, 10, -4 }, { 49185, 10, -4 }, { 33004, 10, -4 }, { 23064, 10, -4 }, { 49185, 10, -4 }, { 33004, 10, -4 }, { 46095, 10, -4 }, { 46095, 10, -4 }, { 36095, 10, -4 }, { 36095, 10, -4 }, { 59339, 10, -4 }, { 52944, 10, -4 }, { 28037, 10, -4 }, { 63149, 10, -4 }, { 66368, 10, -4 }, { 2, 10, 0 }, { 69812, 10, -4 }, { 55081, 10, -4 }, { 27108, 10, -4 }, { 45446, 10, -4 }, { 52159, 10, -4 }, { 3003, 10, -3 }, { 36743, 10, -4 }, { 61186, 10, -4 }, { 5096, 10, -3 }, { 28026, 10, -4 }, { 72428, 10, -4 }, { 14103, 10, -4 }, { 74436, 10, -4 }, { 73943, 10, -4 }, { 65189, 10, -4 } }, y { { -6609, 10, -4 }, { -12487, 10, -4 }, { -12487, 10, -4 }, { -705, 10, -4 }, { -731, 10, -4 }, { -731, 10, -4 }, { 878, 10, -3 }, { -21997, 10, -4 }, { -21997, 10, -4 }, { 878, 10, -3 }, { -3053, 10, -4 }, { 16627, 10, -4 }, { 14602, 10, -4 }, { 1454, 10, -3 }, { 4633, 10, -4 }, { 8752, 10, -4 }, { 21997, 10, -4 }, { -10571, 10, -4 }, { -10571, 10, -4 }, { -28163, 10, -4 }, { -23286, 10, -4 }, { -23286, 10, -4 }, { -28163, 10, -4 }, { -8972, 10, -4 }, { 22501, 10, -4 }, { 20802, 10, -4 }, { 3321, 10, -4 }, { 10668, 10, -4 }, { 17866, 10, -4 }, { 26621, 10, -4 }, { 26128, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 7, 10, 11, 12, 13, 14 }, aid2 { 6, 16, 7, 11, 10, 12, 13, 15, 14, 16, 15 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 254, 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 2 }, { 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 '00000371C07230000000000000000004000000000001220400002C00 00000000100040018000001E00000800000C08E19E063E8092081600A003346744008288203122 2008D820386498093062C09191842008608000C9C8071080000E00000000000000000000000000 000000000000000000'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;2-(2H-furan-2-id-3-yl)-4-methyl-pyridine;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;2-(2H-furan-2-id-3-yl)-4-methylpyridine;pl atinum" }, { 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;2-(2H-furan-2-id-3-yl)-4-methylpyri dine;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;2-(2H-furan-2-id-3-yl)-4-methylpyridine;pl atinum" }, { 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;2-(2H-furan-2-id-3-yl)-4-methyl-pyridine;p latinum" }, { 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;2-(2H-furan-2-id-3-yl)-4-methyl-pyridine;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/C10H8NO.C2H6O2.Pt/c1-8-2-4-11-10(6-8)9-3-5-12-7-9 ;3-1-2-4;/h2-6H,1H3;3-4H,1-2H2;/q-1;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YIMJOHJIFPDGAM-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.062163" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H14NO3Pt-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.08.13" }, value sval "415.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=NC=C1)C2=[C-]OC=C2.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 "CC1=CC(=NC=C1)C2=[C-]OC=C2.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 { 626, 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 "415.062163" } }, count { heavy-atom 17, 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 3, tautomers -1 } } }