PC-Compounds ::= { { id { id cid 68904696 }, 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, 49, 50 }, element { cl, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 20, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 27, 50, 25, 10, 15, 16, 24, 13, 14, 39, 19, 22, 21, 23, 42, 21, 22, 11, 12, 30, 13, 31, 32, 14, 33, 34, 35, 36, 37, 38, 16, 17, 20, 19, 40, 19, 20, 21, 41, 43, 25, 26, 44, 45, 46, 27, 28, 47, 29, 29, 48, 49 }, order { single, 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, double, single, double, 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, 47, 48, 49, 50 }, conformers { { x { { 96677, 10, -4 }, { 0, 10, 0 }, { 79474, 10, -4 }, { 449, 10, -2 }, { 449, 10, -2 }, { 449, 10, -2 }, { 7982, 10, -3 }, { 79705, 10, -4 }, { 88881, 10, -4 }, { 449, 10, -2 }, { 53561, 10, -4 }, { 3624, 10, -3 }, { 53561, 10, -4 }, { 3624, 10, -3 }, { 53561, 10, -4 }, { 53561, 10, -4 }, { 62221, 10, -4 }, { 70881, 10, -4 }, { 70881, 10, -4 }, { 62221, 10, -4 }, { 7982, 10, -3 }, { 88881, 10, -4 }, { 88307, 10, -4 }, { 449, 10, -2 }, { 88191, 10, -4 }, { 97024, 10, -4 }, { 96793, 10, -4 }, { 105626, 10, -4 }, { 10551, 10, -3 }, { 5027, 10, -3 }, { 55681, 10, -4 }, { 59666, 10, -4 }, { 30134, 10, -4 }, { 3412, 10, -3 }, { 59666, 10, -4 }, { 55681, 10, -4 }, { 3412, 10, -3 }, { 30134, 10, -4 }, { 449, 10, -2 }, { 62221, 10, -4 }, { 62221, 10, -4 }, { 743, 10, -2 }, { 94239, 10, -4 }, { 387, 10, -2 }, { 449, 10, -2 }, { 511, 10, -2 }, { 97096, 10, -4 }, { 111031, 10, -4 }, { 110844, 10, -4 }, { 1, 10, 0 } }, y { { 0, 10, 0 }, { 45855, 10, -4 }, { 102, 10, -2 }, { 60544, 10, -4 }, { 40544, 10, -4 }, { 90544, 10, -4 }, { 60891, 10, -4 }, { 30198, 10, -4 }, { 45336, 10, -4 }, { 70544, 10, -4 }, { 75544, 10, -4 }, { 75544, 10, -4 }, { 85544, 10, -4 }, { 85544, 10, -4 }, { 55544, 10, -4 }, { 45544, 10, -4 }, { 60544, 10, -4 }, { 45544, 10, -4 }, { 55544, 10, -4 }, { 40544, 10, -4 }, { 40198, 10, -4 }, { 55752, 10, -4 }, { 25098, 10, -4 }, { 30544, 10, -4 }, { 15099, 10, -4 }, { 29998, 10, -4 }, { 9999, 10, -4 }, { 24898, 10, -4 }, { 14899, 10, -4 }, { 67444, 10, -4 }, { 69718, 10, -4 }, { 76621, 10, -4 }, { 76621, 10, -4 }, { 69718, 10, -4 }, { 84468, 10, -4 }, { 9137, 10, -3 }, { 9137, 10, -3 }, { 84468, 10, -4 }, { 96744, 10, -4 }, { 66744, 10, -4 }, { 34344, 10, -4 }, { 27161, 10, -4 }, { 58873, 10, -4 }, { 30544, 10, -4 }, { 24344, 10, -4 }, { 30544, 10, -4 }, { 36198, 10, -4 }, { 27936, 10, -4 }, { 11737, 10, -4 }, { 45855, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 9, 15, 15, 16, 17, 18, 18, 18, 23, 23, 25, 26, 27, 28 }, aid2 { 19, 22, 21, 22, 16, 17, 20, 19, 19, 20, 21, 25, 26, 27, 28, 29, 29 } } } } } }, 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 3 }, { 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 '00000371E07BB1000600000000000000000000000000000000003C78 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-2-fluoro-phenyl)-6-methoxy-7-(4-piperidyloxy)q uinazolin-4-amine;hydrochloride" }, { 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-2-fluorophenyl)-6-methoxy-7-(4-piperidinyloxy) -4-quinazolinamine;hydrochloride" }, { 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-2-fluorophenyl)-6-methoxy-7-piperidin-4 -yloxyquinazolin-4-amine;hydrochloride" }, { 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-2-fluorophenyl)-6-methoxy-7-piperidin-4-yloxyq uinazolin-4-amine;hydrochloride" }, { 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-2-fluoranyl-phenyl)-6-methoxy-7-piperidin-4 -yloxy-quinazolin-4-amine;hydrochloride" }, { 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-2-fluoro-phenyl)-[6-methoxy-7-(4-piperidyloxy)qu inazolin-4-yl]amine;hydrochloride" }, { 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.ClH/c1-27-17-9-13-16(10-18(17)28-12 -5-7-23-8-6-12)24-11-25-20(13)26-15-4-2-3-14(21)19(15)22;/h2-4,9-12,23H,5-8H2, 1H3,(H,24,25,26);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OPTQFOYQHVPMIF-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "438.1025595" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H21Cl2FN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "439.3" }, { 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=C(C(=CC=C3)Cl)F)OC4CCNCC4.Cl" }, { 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=C(C(=CC=C3)Cl)F)OC4CCNCC4.Cl" }, { 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 "438.1025595" } }, 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 2, tautomers -1 } } }