PC-Compounds ::= { { id { id cid 71180468 }, 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 }, element { cl, f, o, o, 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, h, h, h, 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, 9, 9, 9, 10, 12, 12, 13, 13, 14, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 26, 26, 27, 27, 27, 28, 28, 28, 29 }, aid2 { 23, 25, 14, 27, 15, 28, 11, 17, 32, 10, 16, 11, 16, 22, 29, 10, 11, 12, 13, 14, 30, 15, 31, 15, 18, 19, 20, 21, 22, 23, 33, 24, 34, 26, 35, 36, 25, 25, 37, 29, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, double, single, single, single, single, double, single, double, single, single, double, single, single, double, single, double, single, single, double, single, single, 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, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 81301, 10, -4 }, { 98622, 10, -4 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 98622, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 58611, 10, -4 }, { 67272, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 75932, 10, -4 }, { 95331, 10, -4 }, { 103991, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 }, { 103991, 10, -4 } }, y { { -375, 10, -2 }, { -275, 10, -2 }, { 2258, 10, -4 }, { 22742, 10, -4 }, { -75, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { 375, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 2153, 10, -4 }, { 22847, 10, -4 }, { 7292, 10, -4 }, { 17708, 10, -4 }, { 175, 10, -2 }, { -125, 10, -2 }, { 225, 10, -2 }, { -225, 10, -2 }, { -75, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { -225, 10, -2 }, { 225, 10, -2 }, { 7225, 10, -4 }, { 32741, 10, -4 }, { 325, 10, -2 }, { -4046, 10, -4 }, { 29046, 10, -4 }, { -106, 10, -2 }, { -256, 10, -2 }, { -13, 10, -2 }, { 113, 10, -2 }, { 356, 10, -2 }, { -94, 10, -2 }, { 194, 10, -2 }, { 12606, 10, -4 }, { 10304, 10, -4 }, { 1844, 10, -4 }, { 32718, 10, -4 }, { 38941, 10, -4 }, { 32765, 10, -4 }, { 356, 10, -2 } }, 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 }, aid1 { 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 12, 13, 14, 17, 17, 18, 18, 19, 20, 21, 23, 24, 26 }, aid2 { 10, 16, 11, 16, 22, 29, 10, 11, 12, 13, 14, 15, 15, 19, 20, 21, 22, 23, 24, 26, 25, 25, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 533, 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 7 }, { 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 1 }, { 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 5 }, { 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 '00000371E07BB1000400000000000000000000000000000000003C78 81000000000000B1FC00001F02100000000C0EC19F2E3FF6F6C81400A003366764008288293127 A009D8203EEE988D2EE2C5FBDB84342A6ED01BCAE827B0D0130E20400102020240004080020404 048000000000000000'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 "N-(3-chloro-4-fluoro-phenyl)-6,7-dimethoxy-2-(3-pyridyl)qu inazolin-4-amine" }, { 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 "N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-2-(3-pyridinyl)- 4-quinazolinamine" }, { 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 "N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-2-pyridin -3-ylquinazolin-4-amine" }, { 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 "N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-2-pyridin-3-ylqu inazolin-4-amine" }, { 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 "N-(3-chloranyl-4-fluoranyl-phenyl)-6,7-dimethoxy-2-pyridin -3-yl-quinazolin-4-amine" }, { 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 "(3-chloro-4-fluoro-phenyl)-[6,7-dimethoxy-2-(3-pyridyl)qui nazolin-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H16ClFN4O2/c1-28-18-9-14-17(10-19(18)29-2)26-2 0(12-4-3-7-24-11-12)27-21(14)25-13-5-6-16(23)15(22)8-13/h3-11H,1-2H3,(H,25,26, 27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YBQXPBLQNFTWSJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, 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 "410.0945816" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H16ClFN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "410.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CN=CC=C3)NC4=CC(=C(C=C4)F)Cl )OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CN=CC=C3)NC4=CC(=C(C=C4)F)Cl )OC" }, { 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 { 692, 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 "410.0945816" } }, count { heavy-atom 29, 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 } } }