PC-Compounds ::= { { id { id cid 67025184 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22 }, aid2 { 4, 17, 16, 22, 4, 5, 7, 6, 8, 16, 9, 11, 10, 13, 12, 18, 15, 20, 12, 23, 14, 24, 25, 17, 26, 19, 21, 19, 27, 28, 29, 22, 31, 30, 32, 33, 34, 35, 36, 37, 38 }, order { double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, 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, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 28143, 10, -4 }, { 63623, 10, -4 }, { 46143, 10, -4 }, { 37204, 10, -4 }, { 54803, 10, -4 }, { 37319, 10, -4 }, { 46143, 10, -4 }, { 63464, 10, -4 }, { 28718, 10, -4 }, { 54803, 10, -4 }, { 46037, 10, -4 }, { 63464, 10, -4 }, { 37204, 10, -4 }, { 46152, 10, -4 }, { 28833, 10, -4 }, { 54643, 10, -4 }, { 28143, 10, -4 }, { 72564, 10, -4 }, { 37551, 10, -4 }, { 2, 10, 0 }, { 5487, 10, -3 }, { 72644, 10, -4 }, { 54803, 10, -4 }, { 5137, 10, -3 }, { 68833, 10, -4 }, { 37275, 10, -4 }, { 235, 10, -2 }, { 49238, 10, -4 }, { 22786, 10, -4 }, { 37622, 10, -4 }, { 77897, 10, -4 }, { 16962, 10, -4 }, { 14595, 10, -4 }, { 23038, 10, -4 }, { 57908, 10, -4 }, { 60275, 10, -4 }, { 51832, 10, -4 }, { 78025, 10, -4 } }, y { { -9791, 10, -4 }, { 10694, 10, -4 }, { -9999, 10, -4 }, { -4652, 10, -4 }, { -4999, 10, -4 }, { 5347, 10, -4 }, { -19999, 10, -4 }, { -9999, 10, -4 }, { 10447, 10, -4 }, { -24999, 10, -4 }, { 10246, 10, -4 }, { -19999, 10, -4 }, { -25346, 10, -4 }, { 20246, 10, -4 }, { 20446, 10, -4 }, { 5416, 10, -4 }, { -20207, 10, -4 }, { -4931, 10, -4 }, { 25346, 10, -4 }, { 5547, 10, -4 }, { 25145, 10, -4 }, { 5485, 10, -4 }, { -31199, 10, -4 }, { 7085, 10, -4 }, { -23099, 10, -4 }, { -31545, 10, -4 }, { 23608, 10, -4 }, { 8454, 10, -4 }, { -23328, 10, -4 }, { 31545, 10, -4 }, { -8092, 10, -4 }, { 10952, 10, -4 }, { 251, 10, -3 }, { 142, 10, -4 }, { 1974, 10, -3 }, { 28183, 10, -4 }, { 3055, 10, -3 }, { 8565, 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 }, aid1 { 1, 1, 2, 2, 3, 3, 3, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 13, 14, 15, 18 }, aid2 { 4, 17, 16, 22, 4, 5, 7, 8, 16, 9, 11, 10, 13, 12, 18, 15, 12, 14, 17, 19, 19, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 382, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B00000000000000000000000000000000000000003C78 81000000000000B1FE00001C00000000000C08C11E043E80D2081000A003346744008280203102 2008D8203864980820E2C09191842008608000C8C8071080C00EC0000200001000008000040000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(2,5-dimethylphenyl)-2,9-phenanthroline" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(2,5-dimethylphenyl)-2,9-phenanthroline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(2,5-dimethylphenyl)-2,9-phenanthroline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(2,5-dimethylphenyl)-2,9-phenanthroline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(2,5-dimethylphenyl)-2,9-phenanthroline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(2,5-dimethylphenyl)-2,9-phenanthroline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H16N2/c1-13-3-4-14(2)17(11-13)20-19-16(8-10-22 -20)6-5-15-7-9-21-12-18(15)19/h3-12H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JYXWZWBLVIOWOK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 47, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "284.131348519" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H16N2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "284.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=C(C=C1)C)C2=NC=CC3=C2C4=C(C=C3)C=CN=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=C(C=C1)C)C2=NC=CC3=C2C4=C(C=C3)C=CN=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 258, 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 "284.131348519" } }, count { heavy-atom 22, 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 1, tautomers -1 } } }