PC-Compounds ::= { { id { id cid 59420113 }, 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 }, element { cl, f, o, o, o, 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, 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, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 24, 24, 26, 27, 27, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 26, 29, 20, 30, 23, 31, 25, 32, 9, 10, 12, 10, 28, 14, 28, 11, 33, 34, 13, 15, 16, 18, 19, 14, 17, 21, 20, 35, 22, 36, 24, 37, 26, 38, 27, 39, 23, 25, 40, 23, 41, 25, 42, 29, 29, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, double, single, single, single, single, single, double, single, 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, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 81301, 10, -4 }, { 98622, 10, -4 }, { 38, 10, -1 }, { 5532, 10, -3 }, { 2868, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 46381, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 2934, 10, -3 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 46453, 10, -4 }, { 67272, 10, -4 }, { 81301, 10, -4 }, { 46453, 10, -4 }, { 6935, 10, -3 }, { 31963, 10, -4 }, { 95331, 10, -4 }, { 7801, 10, -3 }, { 3244, 10, -3 }, { 2397, 10, -3 }, { 2624, 10, -3 }, { 60881, 10, -4 }, { 6935, 10, -3 }, { 67081, 10, -4 }, { 16921, 10, -4 }, { 14619, 10, -4 }, { 23079, 10, -4 } }, y { { -20173, 10, -4 }, { -10173, 10, -4 }, { -25173, 10, -4 }, { -35173, 10, -4 }, { 40068, 10, -4 }, { 9827, 10, -4 }, { 24827, 10, -4 }, { 39827, 10, -4 }, { 4827, 10, -4 }, { 19827, 10, -4 }, { -5173, 10, -4 }, { 4827, 10, -4 }, { 24827, 10, -4 }, { 34827, 10, -4 }, { -10173, 10, -4 }, { -10173, 10, -4 }, { 1948, 10, -3 }, { -5173, 10, -4 }, { 9827, 10, -4 }, { -20173, 10, -4 }, { 40173, 10, -4 }, { -20173, 10, -4 }, { -25173, 10, -4 }, { 24618, 10, -4 }, { 35035, 10, -4 }, { -10173, 10, -4 }, { 4827, 10, -4 }, { 34827, 10, -4 }, { -5173, 10, -4 }, { -20173, 10, -4 }, { -40173, 10, -4 }, { 35102, 10, -4 }, { 10653, 10, -4 }, { 375, 10, -3 }, { -7073, 10, -4 }, { -7073, 10, -4 }, { 1328, 10, -3 }, { -8273, 10, -4 }, { 16027, 10, -4 }, { 46373, 10, -4 }, { -23273, 10, -4 }, { 21498, 10, -4 }, { 7927, 10, -4 }, { 37927, 10, -4 }, { -14804, 10, -4 }, { -17073, 10, -4 }, { -25543, 10, -4 }, { -45543, 10, -4 }, { -43273, 10, -4 }, { -34804, 10, -4 }, { 40483, 10, -4 }, { 32022, 10, -4 }, { 2972, 10, -3 } }, 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 { 7, 7, 8, 8, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 24, 26, 27 }, aid2 { 10, 28, 14, 28, 13, 15, 16, 18, 19, 14, 17, 21, 20, 22, 24, 26, 27, 23, 25, 23, 25, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 591, 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 7 }, { 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 0 }, { 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 7 }, { 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 '00000371E07B31000400000000000000000000000000000000003C60 C1000000000000B1F400001F02000000000C0EC19E2E37F6F7081400A003266364008288293127 A009D8203EEE988D2EE2C5FBDB84342A6EC01BCAE827B0D0130E20000102020240004000020404 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-4-fluoro-phenyl)-N-[(3,4-dimethoxyphenyl)methy l]-7-methoxy-quinazolin-4-amine" }, { 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-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl ]-7-methoxy-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-4-fluorophenyl)-N-[(3,4-dimethox yphenyl)methyl]-7-methoxyquinazolin-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-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl ]-7-methoxyquinazolin-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-4-fluoranyl-phenyl)-N-[(3,4-dimethoxyphenyl )methyl]-7-methoxy-quinazolin-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-4-fluoro-phenyl)-(7-methoxyquinazolin-4-yl)-vera tryl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H21ClFN3O3/c1-30-17-6-7-18-21(12-17)27-14-28-2 4(18)29(16-5-8-20(26)19(25)11-16)13-15-4-9-22(31-2)23(10-15)32-3/h4-12,14H,13H 2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GLYGGILFGNRWBA-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 { 57, 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 "453.1255474" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H21ClFN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "453.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC2=C(C=C1)C(=NC=N2)N(CC3=CC(=C(C=C3)OC)OC)C4=CC(=C(C =C4)F)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC2=C(C=C1)C(=NC=N2)N(CC3=CC(=C(C=C3)OC)OC)C4=CC(=C(C =C4)F)Cl" }, { 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 { 567, 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 "453.1255474" } }, count { heavy-atom 32, 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 } } }