PC-Compounds ::= { { id { id cid 68904834 }, 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, 47, 48 }, 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, h, h, h, h, 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, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 19, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27 }, aid2 { 26, 28, 9, 14, 15, 23, 12, 13, 38, 18, 21, 20, 22, 41, 20, 21, 10, 11, 29, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 15, 16, 19, 18, 39, 18, 19, 20, 40, 42, 24, 25, 43, 44, 45, 26, 46, 27, 47, 28, 28, 48 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 47, 48 }, conformers { { x { { 80437, 10, -4 }, { 97872, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 6358, 10, -3 }, { 63465, 10, -4 }, { 72641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 6358, 10, -3 }, { 72641, 10, -4 }, { 72067, 10, -4 }, { 2866, 10, -3 }, { 71951, 10, -4 }, { 80784, 10, -4 }, { 80553, 10, -4 }, { 89386, 10, -4 }, { 8927, 10, -3 }, { 3403, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 5806, 10, -3 }, { 77998, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 66546, 10, -4 }, { 80856, 10, -4 }, { 94791, 10, -4 } }, y { { -48372, 10, -4 }, { -38573, 10, -4 }, { 12172, 10, -4 }, { -7828, 10, -4 }, { 42172, 10, -4 }, { 12519, 10, -4 }, { -18174, 10, -4 }, { -3036, 10, -4 }, { 22172, 10, -4 }, { 27172, 10, -4 }, { 27172, 10, -4 }, { 37172, 10, -4 }, { 37172, 10, -4 }, { 7172, 10, -4 }, { -2828, 10, -4 }, { 12172, 10, -4 }, { -2828, 10, -4 }, { 7172, 10, -4 }, { -7828, 10, -4 }, { -8174, 10, -4 }, { 738, 10, -3 }, { -23274, 10, -4 }, { -17828, 10, -4 }, { -33273, 10, -4 }, { -18374, 10, -4 }, { -38373, 10, -4 }, { -23474, 10, -4 }, { -33473, 10, -4 }, { 19072, 10, -4 }, { 21346, 10, -4 }, { 28249, 10, -4 }, { 28249, 10, -4 }, { 21346, 10, -4 }, { 36096, 10, -4 }, { 42998, 10, -4 }, { 42998, 10, -4 }, { 36096, 10, -4 }, { 48372, 10, -4 }, { 18372, 10, -4 }, { -14028, 10, -4 }, { -21212, 10, -4 }, { 10501, 10, -4 }, { -17828, 10, -4 }, { -24028, 10, -4 }, { -17828, 10, -4 }, { -36311, 10, -4 }, { -12174, 10, -4 }, { -20436, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 14, 14, 15, 16, 17, 17, 17, 22, 22, 24, 25, 26, 27 }, aid2 { 18, 21, 20, 21, 15, 16, 19, 18, 18, 19, 20, 24, 25, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 499, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07BB1000400000000000000000000000000000000003C78 81000000000000B1F400001F02100000000C1EE19E2E37F6F6C81400A003266364008288293127 A009D8A03EEE988D2EE2C5FBDB863C2AEED01BCAE827B0D0130E20400102020240004080020404 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(3-chloro-4-fluoro-phenyl)-6-methoxy-7-(4-piperidyloxy)q uinazolin-4-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(3-chloro-4-fluorophenyl)-6-methoxy-7-(4-piperidinyloxy) -4-quinazolinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(3-chloro-4-fluorophenyl)-6-methoxy-7-piperidin-4 -yloxyquinazolin-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(3-chloro-4-fluorophenyl)-6-methoxy-7-piperidin-4-yloxyq uinazolin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(3-chloranyl-4-fluoranyl-phenyl)-6-methoxy-7-piperidin-4 -yloxy-quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(3-chloro-4-fluoro-phenyl)-[6-methoxy-7-(4-piperidyloxy)qu inazolin-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H20ClFN4O2/c1-27-18-9-14-17(10-19(18)28-13-4-6 -23-7-5-13)24-11-25-20(14)26-12-2-3-16(22)15(21)8-12/h2-3,8-11,13,23H,4-7H2,1H 3,(H,24,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WCZNOXTWKHARDE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "402.1258817" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H20ClFN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "402.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC4CCNCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC4CCNCC4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 683, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "402.1258817" } }, 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 } } }