PC-Compounds ::= { { id { id cid 69797426 }, 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, 55, 56, 57, 58, 59, 60, 61 }, element { cl, f, o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 24, 27, 27, 28, 29, 29, 30, 30, 31, 31, 33, 33, 33 }, aid2 { 32, 28, 12, 13, 18, 19, 26, 33, 10, 11, 14, 23, 26, 25, 27, 55, 25, 26, 12, 34, 35, 13, 36, 37, 16, 38, 17, 39, 15, 40, 41, 18, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 20, 21, 23, 52, 24, 53, 23, 24, 25, 54, 28, 29, 30, 31, 56, 32, 57, 32, 58, 59, 60, 61 }, order { single, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 3, top 10, bottom 16, below 38, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 17, below 39, parity any, type tetrahedral } }, 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, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 150583, 10, -4 }, { 115942, 10, -4 }, { 28718, 10, -4 }, { 80641, 10, -4 }, { 133262, 10, -4 }, { 46, 10, -1 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 124602, 10, -4 }, { 46038, 10, -4 }, { 3732, 10, -3 }, { 37398, 10, -4 }, { 2868, 10, -3 }, { 54641, 10, -4 }, { 6332, 10, -3 }, { 37436, 10, -4 }, { 2, 10, 0 }, { 71961, 10, -4 }, { 89282, 10, -4 }, { 98342, 10, -4 }, { 89282, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 98342, 10, -4 }, { 115942, 10, -4 }, { 124602, 10, -4 }, { 124602, 10, -4 }, { 124602, 10, -4 }, { 133262, 10, -4 }, { 133262, 10, -4 }, { 141923, 10, -4 }, { 141923, 10, -4 }, { 133262, 10, -4 }, { 5214, 10, -3 }, { 48181, 10, -4 }, { 33317, 10, -4 }, { 41287, 10, -4 }, { 3204, 10, -3 }, { 23322, 10, -4 }, { 50637, 10, -4 }, { 58608, 10, -4 }, { 67324, 10, -4 }, { 59353, 10, -4 }, { 43636, 10, -4 }, { 3746, 10, -3 }, { 31236, 10, -4 }, { 16921, 10, -4 }, { 14619, 10, -4 }, { 23079, 10, -4 }, { 67958, 10, -4 }, { 75928, 10, -4 }, { 98414, 10, -4 }, { 83924, 10, -4 }, { 98414, 10, -4 }, { 110573, 10, -4 }, { 133262, 10, -4 }, { 133262, 10, -4 }, { 147292, 10, -4 }, { 139462, 10, -4 }, { 133262, 10, -4 }, { 127062, 10, -4 } }, y { { -37704, 10, -4 }, { -37704, 10, -4 }, { 22738, 10, -4 }, { 12537, 10, -4 }, { 12296, 10, -4 }, { 12671, 10, -4 }, { 12296, 10, -4 }, { -17704, 10, -4 }, { -2704, 10, -4 }, { 22671, 10, -4 }, { 7704, 10, -4 }, { 27704, 10, -4 }, { 12738, 10, -4 }, { 7638, 10, -4 }, { 12604, 10, -4 }, { 37704, 10, -4 }, { 7771, 10, -4 }, { 7571, 10, -4 }, { 7504, 10, -4 }, { 12643, 10, -4 }, { -2912, 10, -4 }, { -2704, 10, -4 }, { 7296, 10, -4 }, { -8051, 10, -4 }, { -7704, 10, -4 }, { 7296, 10, -4 }, { -22704, 10, -4 }, { -32704, 10, -4 }, { -17704, 10, -4 }, { -37704, 10, -4 }, { -22704, 10, -4 }, { -32704, 10, -4 }, { 22296, 10, -4 }, { 21571, 10, -4 }, { 28489, 10, -4 }, { 297, 10, -3 }, { 294, 10, -3 }, { 30825, 10, -4 }, { 15858, 10, -4 }, { 2903, 10, -4 }, { 2873, 10, -4 }, { 17338, 10, -4 }, { 17369, 10, -4 }, { 3768, 10, -3 }, { 43904, 10, -4 }, { 37728, 10, -4 }, { 13152, 10, -4 }, { 4692, 10, -4 }, { 239, 10, -3 }, { 2837, 10, -4 }, { 2806, 10, -4 }, { 18842, 10, -4 }, { -6033, 10, -4 }, { -1425, 10, -3 }, { -20804, 10, -4 }, { -11504, 10, -4 }, { -43904, 10, -4 }, { -19604, 10, -4 }, { 22296, 10, -4 }, { 28496, 10, -4 }, { 22296, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 9, 12, 13, 19, 19, 20, 21, 22, 22, 22, 27, 27, 28, 29, 30, 31 }, aid2 { 23, 26, 25, 26, 16, 17, 20, 21, 23, 24, 23, 24, 25, 28, 29, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 598, 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 8 }, { 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 1 }, { 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 8 }, { 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 '00000371E07BB1000400000000000000000000000000000000003C78 81000000000000B1F400001F02100000000C1EE19E2E33F6F7C81400A003266264008288292127 A00998203E6E988E2EE2C5FBDB873C28EED01BD8E82790D0030E20004002000200004000800400 040000000000000000'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-(4-chloro-2-fluoro-phenyl)-7-[3-(2,6-dimethylmorpholin-4 -yl)propoxy]-2-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-(4-chloro-2-fluorophenyl)-7-[3-(2,6-dimethyl-4-morpholin yl)propoxy]-2-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-(4-chloro-2-fluorophenyl)-7-[3-(2,6-dimethylmorph olin-4-yl)propoxy]-2-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-(4-chloro-2-fluorophenyl)-7-[3-(2,6-dimethylmorpholin-4- yl)propoxy]-2-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-(4-chloranyl-2-fluoranyl-phenyl)-7-[3-(2,6-dimethylmorph olin-4-yl)propoxy]-2-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 "(4-chloro-2-fluoro-phenyl)-[7-[3-(2,6-dimethylmorpholino)p ropoxy]-2-methoxy-quinazolin-4-yl]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/C24H28ClFN4O3/c1-15-13-30(14-16(2)33-15)9-4-10-32 -18-6-7-19-22(12-18)28-24(31-3)29-23(19)27-21-8-5-17(25)11-20(21)26/h5-8,11-12 ,15-16H,4,9-10,13-14H2,1-3H3,(H,27,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZJPWAUVJSNZFOB-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 { 53, 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 "474.1833966" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H28ClFN4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "475.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1CN(CC(O1)C)CCCOC2=CC3=C(C=C2)C(=NC(=N3)OC)NC4=C(C=C(C=C 4)Cl)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1CN(CC(O1)C)CCCOC2=CC3=C(C=C2)C(=NC(=N3)OC)NC4=C(C=C(C=C 4)Cl)F" }, { 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 { 687, 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 "474.1833966" } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }