PC-Compounds ::= { { id { id cid 71180669 }, 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 }, element { n, n, n, 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, h, h, 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, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 12, 12, 13, 13, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 9, 18, 14, 18, 14, 24, 37, 26, 28, 6, 8, 12, 11, 16, 8, 9, 14, 29, 15, 11, 13, 19, 30, 15, 31, 17, 20, 32, 17, 33, 34, 21, 22, 35, 23, 36, 25, 26, 23, 38, 39, 40, 41, 42, 27, 43, 44, 28, 45, 46 }, order { single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, 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, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 90622, 10, -4 }, { 99283, 10, -4 }, { 90622, 10, -4 }, { 125263, 10, -4 }, { 63962, 10, -4 }, { 55321, 10, -4 }, { 81962, 10, -4 }, { 73023, 10, -4 }, { 81962, 10, -4 }, { 38001, 10, -4 }, { 46642, 10, -4 }, { 63962, 10, -4 }, { 38039, 10, -4 }, { 90622, 10, -4 }, { 73023, 10, -4 }, { 5536, 10, -3 }, { 46719, 10, -4 }, { 99283, 10, -4 }, { 29041, 10, -4 }, { 29121, 10, -4 }, { 107943, 10, -4 }, { 2, 10, 0 }, { 2004, 10, -3 }, { 99283, 10, -4 }, { 107943, 10, -4 }, { 116603, 10, -4 }, { 116603, 10, -4 }, { 125263, 10, -4 }, { 73094, 10, -4 }, { 46618, 10, -4 }, { 58605, 10, -4 }, { 73094, 10, -4 }, { 60741, 10, -4 }, { 46743, 10, -4 }, { 29089, 10, -4 }, { 29216, 10, -4 }, { 85253, 10, -4 }, { 14631, 10, -4 }, { 14695, 10, -4 }, { 96183, 10, -4 }, { 104652, 10, -4 }, { 102383, 10, -4 }, { 102574, 10, -4 }, { 116603, 10, -4 }, { 116603, 10, -4 }, { 130633, 10, -4 } }, y { { 10345, 10, -4 }, { -4655, 10, -4 }, { -19655, 10, -4 }, { 10345, 10, -4 }, { -4864, 10, -4 }, { -9897, 10, -4 }, { -4655, 10, -4 }, { -10002, 10, -4 }, { 5345, 10, -4 }, { -9964, 10, -4 }, { -493, 10, -3 }, { 5553, 10, -4 }, { -19964, 10, -4 }, { -9655, 10, -4 }, { 10691, 10, -4 }, { -19897, 10, -4 }, { -2493, 10, -3 }, { 5345, 10, -4 }, { -4652, 10, -4 }, { -25345, 10, -4 }, { 10345, 10, -4 }, { -9825, 10, -4 }, { -20241, 10, -4 }, { -24655, 10, -4 }, { 20345, 10, -4 }, { 5345, 10, -4 }, { 25345, 10, -4 }, { 20345, 10, -4 }, { -16202, 10, -4 }, { 127, 10, -3 }, { 8673, 10, -4 }, { 16891, 10, -4 }, { -22976, 10, -4 }, { -3113, 10, -3 }, { 1548, 10, -4 }, { -31544, 10, -4 }, { -22755, 10, -4 }, { -6725, 10, -4 }, { -23382, 10, -4 }, { -30025, 10, -4 }, { -27755, 10, -4 }, { -19286, 10, -4 }, { 23445, 10, -4 }, { -855, 10, -4 }, { 31545, 10, -4 }, { 23445, 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, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 4, 4, 5, 5, 6, 6, 7, 7, 7, 9, 10, 10, 10, 12, 13, 13, 16, 19, 20, 21, 21, 22, 25, 27 }, aid2 { 9, 18, 14, 18, 26, 28, 8, 12, 11, 16, 8, 9, 14, 15, 11, 13, 19, 15, 17, 20, 17, 22, 23, 25, 26, 23, 27, 28 } } } } } }, 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 { 511, 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 4 }, { 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 1 }, { 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 3 }, { 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 '00000371E07B80000000000000000000000000000000000000003C78 C1020000000000F1FC00001C00100000000C08C11F043FF0F6C81000A003366764008280293102 A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC8000200001200009000040000 240000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-methyl-6-(2-naphthyl)-2-(3-pyridyl)quinazolin-4-amine" }, { 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 "N-methyl-6-(2-naphthalenyl)-2-(3-pyridinyl)-4-quinazolinam ine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-methyl-6-naphthalen-2-yl-2-pyridin-3-ylquinazolin -4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-methyl-6-naphthalen-2-yl-2-pyridin-3-ylquinazolin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-methyl-6-naphthalen-2-yl-2-pyridin-3-yl-quinazolin-4-ami ne" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl-[6-(2-naphthyl)-2-(3-pyridyl)quinazolin-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H18N4/c1-25-24-21-14-19(18-9-8-16-5-2-3-6-17(1 6)13-18)10-11-22(21)27-23(28-24)20-7-4-12-26-15-20/h2-15H,1H3,(H,25,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SZHXZUZNIWDWQX-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 { 53, 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 "362.153146591" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H18N4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CNC1=NC(=NC2=C1C=C(C=C2)C3=CC4=CC=CC=C4C=C3)C5=CN=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CNC1=NC(=NC2=C1C=C(C=C2)C3=CC4=CC=CC=C4C=C3)C5=CN=CC=C5" }, { 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 { 507, 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 "362.153146591" } }, count { heavy-atom 28, 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 } } }