PC-Compounds ::= { { id { id cid 70192761 }, 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 }, element { cl, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 16, 11, 21, 12, 22, 8, 13, 13, 15, 26, 13, 14, 8, 9, 14, 10, 11, 23, 12, 24, 12, 25, 16, 17, 18, 19, 27, 20, 28, 20, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, double, double, single, single, single, 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, 32, 33, 34, 35, 36 }, conformers { { x { { 89904, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 5492, 10, -3 }, { 72622, 10, -4 }, { 63981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63981, 10, -4 }, { 5492, 10, -3 }, { 81301, 10, -4 }, { 89942, 10, -4 }, { 8134, 10, -3 }, { 98622, 10, -4 }, { 90019, 10, -4 }, { 9866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54848, 10, -4 }, { 72598, 10, -4 }, { 75982, 10, -4 }, { 103979, 10, -4 }, { 90043, 10, -4 }, { 104041, 10, -4 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { -20154, 10, -4 }, { 10154, 10, -4 }, { -9846, 10, -4 }, { -10192, 10, -4 }, { -10087, 10, -4 }, { 5362, 10, -4 }, { 5154, 10, -4 }, { -4846, 10, -4 }, { 10154, 10, -4 }, { -9846, 10, -4 }, { 5154, 10, -4 }, { -4846, 10, -4 }, { -5054, 10, -4 }, { 10501, 10, -4 }, { -5121, 10, -4 }, { -10154, 10, -4 }, { 4879, 10, -4 }, { -5188, 10, -4 }, { 9846, 10, -4 }, { 4812, 10, -4 }, { 20154, 10, -4 }, { -19846, 10, -4 }, { 16354, 10, -4 }, { -16046, 10, -4 }, { 167, 10, -2 }, { -16287, 10, -4 }, { 8, 10, -1 }, { -8308, 10, -4 }, { 16046, 10, -4 }, { 7892, 10, -4 }, { 20154, 10, -4 }, { 26354, 10, -4 }, { 20154, 10, -4 }, { -19846, 10, -4 }, { -26046, 10, -4 }, { -19846, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 6, 7, 7, 7, 8, 9, 10, 11, 15, 15, 16, 17, 18, 19 }, aid2 { 8, 13, 13, 14, 8, 9, 14, 10, 11, 12, 12, 16, 17, 18, 19, 20, 20 } } } } } }, 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 { 36, 10, 1 } }, { 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 5 }, { 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 4 }, { 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 '00000371C07B30000400000000000000000000000000000000003C60 80000000000000B1F400001E02100000000C0EC19E263FD6F6C81400A003346764008288293127 A009D8203EEE988D2EA2C5FBDBC4342A6ED01B4AE827B0D0130E20400102000240104080020400 048020000000000000'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-(2-chlorophenyl)-6,7-dimethoxy-quinazolin-2-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-(2-chlorophenyl)-6,7-dimethoxy-2-quinazolinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-chlorophenyl)-6,7-dimethoxyquinazolin-2-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-(2-chlorophenyl)-6,7-dimethoxyquinazolin-2-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-(2-chlorophenyl)-6,7-dimethoxy-quinazolin-2-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2-chlorophenyl)-(6,7-dimethoxyquinazolin-2-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/C16H14ClN3O2/c1-21-14-7-10-9-18-16(20-13(10)8-15( 14)22-2)19-12-6-4-3-5-11(12)17/h3-9H,1-2H3,(H,18,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VSMAMEHQRDHXJJ-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "315.0774544" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H14ClN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "315.75" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)C=NC(=N2)NC3=CC=CC=C3Cl)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)C=NC(=N2)NC3=CC=CC=C3Cl)OC" }, { 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 { 563, 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 "315.0774544" } }, 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 } } }