PC-Compounds ::= { { id { id cid 69491763 }, 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, f, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 11, 11, 12, 13, 13, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 19, 20, 12, 22, 14, 23, 10, 15, 26, 9, 16, 10, 16, 9, 10, 11, 13, 12, 24, 14, 14, 25, 17, 18, 29, 19, 27, 20, 28, 21, 21, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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 { { 80437, 10, -4 }, { 98104, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63465, 10, -4 }, { 6358, 10, -3 }, { 72641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 6358, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 72067, 10, -4 }, { 72641, 10, -4 }, { 71951, 10, -4 }, { 80784, 10, -4 }, { 80553, 10, -4 }, { 89386, 10, -4 }, { 8927, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 5806, 10, -3 }, { 66546, 10, -4 }, { 80856, 10, -4 }, { 77998, 10, -4 }, { 94604, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, y { { -35272, 10, -4 }, { -5474, 10, -4 }, { 5272, 10, -4 }, { 25272, 10, -4 }, { -5074, 10, -4 }, { 25619, 10, -4 }, { 10064, 10, -4 }, { 10272, 10, -4 }, { 20272, 10, -4 }, { 4926, 10, -4 }, { 5272, 10, -4 }, { 10272, 10, -4 }, { 25272, 10, -4 }, { 20272, 10, -4 }, { -10174, 10, -4 }, { 2048, 10, -3 }, { -20173, 10, -4 }, { -5274, 10, -4 }, { -25273, 10, -4 }, { -10374, 10, -4 }, { -20373, 10, -4 }, { 10272, 10, -4 }, { 35272, 10, -4 }, { -928, 10, -4 }, { 31472, 10, -4 }, { -8112, 10, -4 }, { -23211, 10, -4 }, { 925, 10, -4 }, { 23601, 10, -4 }, { -23535, 10, -4 }, { 15642, 10, -4 }, { 13372, 10, -4 }, { 4903, 10, -4 }, { 35272, 10, -4 }, { 41472, 10, -4 }, { 35272, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 8, 8, 9, 11, 12, 13, 15, 15, 17, 18, 19, 20 }, aid2 { 9, 16, 10, 16, 9, 10, 11, 13, 12, 14, 14, 17, 18, 19, 20, 21, 21 } } } } } }, 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 { 392, 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 6 }, { 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 '00000371C07B31000400000000000000000000000000000000003C60 80000000000000B1F400001F02100000000C0E819E2E37F6F6C81400A003266364008288293127 A001D8203EEE988D2EE2C5FBDB84342A6ED01BCAE827B0D0130E20400102020240004080020404 048000000000000000'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-(3-chloro-5-fluoro-phenyl)-6,7-dimethoxy-quinazolin-4-am ine" }, { 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-(3-chloro-5-fluorophenyl)-6,7-dimethoxy-4-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-(3-chloro-5-fluorophenyl)-6,7-dimethoxyquinazolin -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-(3-chloro-5-fluorophenyl)-6,7-dimethoxyquinazolin-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-(3-chloranyl-5-fluoranyl-phenyl)-6,7-dimethoxy-quinazoli n-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3-chloro-5-fluoro-phenyl)-(6,7-dimethoxyquinazolin-4-yl)a mine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H13ClFN3O2/c1-22-14-6-12-13(7-15(14)23-2)19-8- 20-16(12)21-11-4-9(17)3-10(18)5-11/h3-8H,1-2H3,(H,19,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XMDSPVHULYPHBI-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 { 41, 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 "333.0680325" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H13ClFN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "333.74" }, { 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(=C3)Cl)F)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(=C3)Cl)F)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 "333.0680325" } }, count { heavy-atom 23, 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 } } }