PC-Compounds ::= { { id { id cid 3081361 }, 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, 51, 52, 53, 54 }, element { br, 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, c, h, h, h, 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, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 26, 14, 16, 17, 24, 12, 13, 15, 19, 23, 22, 25, 47, 22, 23, 10, 11, 14, 31, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 17, 18, 21, 19, 45, 20, 21, 22, 46, 48, 49, 50, 51, 26, 27, 28, 29, 52, 30, 53, 30, 54 }, 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, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, 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, 51, 52, 53, 54 }, conformers { { x { { 123853, 10, -4 }, { 89214, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 89561, 10, -4 }, { 89446, 10, -4 }, { 98622, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89561, 10, -4 }, { 98622, 10, -4 }, { 54641, 10, -4 }, { 98047, 10, -4 }, { 97932, 10, -4 }, { 106765, 10, -4 }, { 106534, 10, -4 }, { 115367, 10, -4 }, { 115251, 10, -4 }, { 45981, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 84041, 10, -4 }, { 103979, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 106837, 10, -4 }, { 106462, 10, -4 }, { 120772, 10, -4 } }, y { { -40373, 10, -4 }, { -39972, 10, -4 }, { 10373, 10, -4 }, { -9627, 10, -4 }, { 35373, 10, -4 }, { 10719, 10, -4 }, { -19973, 10, -4 }, { -4836, 10, -4 }, { 25373, 10, -4 }, { 35373, 10, -4 }, { 20373, 10, -4 }, { 40373, 10, -4 }, { 25373, 10, -4 }, { 20373, 10, -4 }, { 40373, 10, -4 }, { 5373, 10, -4 }, { -4627, 10, -4 }, { 10373, 10, -4 }, { 5373, 10, -4 }, { -4627, 10, -4 }, { -9627, 10, -4 }, { -9974, 10, -4 }, { 5581, 10, -4 }, { -19627, 10, -4 }, { -25073, 10, -4 }, { -35072, 10, -4 }, { -20174, 10, -4 }, { -40172, 10, -4 }, { -25273, 10, -4 }, { -35273, 10, -4 }, { 19173, 10, -4 }, { 34296, 10, -4 }, { 41199, 10, -4 }, { 15623, 10, -4 }, { 15623, 10, -4 }, { 45122, 10, -4 }, { 45122, 10, -4 }, { 26449, 10, -4 }, { 19546, 10, -4 }, { 19296, 10, -4 }, { 26199, 10, -4 }, { 45742, 10, -4 }, { 43473, 10, -4 }, { 35003, 10, -4 }, { 16573, 10, -4 }, { -15827, 10, -4 }, { -23011, 10, -4 }, { 8701, 10, -4 }, { -19627, 10, -4 }, { -25827, 10, -4 }, { -19627, 10, -4 }, { -13974, 10, -4 }, { -46372, 10, -4 }, { -22236, 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, 16, 16, 17, 18, 19, 20, 20, 25, 25, 26, 27, 28, 29 }, aid2 { 19, 23, 22, 23, 17, 18, 21, 19, 20, 21, 22, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 539, 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 1 }, { 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 6 }, { 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 '00000371E07BB1000010000000000000000000000000000000003C78 81000000000000B1F400001F0050000001AD0CE19E0E37F6F7C81400A003266364008288293122 A409D8203EECB88D2EE2C4F9DB863C2AEED01BCAEA37B0D0130E20402102000240004080420400 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-(4-bromo-2-fluoro-phenyl)-6-methoxy-7-[(1-methyl-4-piper idyl)methoxy]quinazolin-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-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methyl-4-piperi dinyl)methoxy]-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-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpi peridin-4-yl)methoxy]quinazolin-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-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin -4-yl)methoxy]quinazolin-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-(4-bromanyl-2-fluoranyl-phenyl)-6-methoxy-7-[(1-methylpi peridin-4-yl)methoxy]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 "(4-bromo-2-fluoro-phenyl)-[6-methoxy-7-[(1-methyl-4-piperi dyl)methoxy]quinazolin-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/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19- 16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5- 8,12H2,1-2H3,(H,25,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UHTHHESEBZOYNR-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 { 49, 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 "474.10667" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H24BrFN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "475.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 595, 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 "474.10667" } }, count { heavy-atom 30, 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 } } }