PC-Compounds ::= { { id { id cid 59158158 }, 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, 62, 63, 64 }, 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, 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, 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, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 27, 27, 27, 28, 29, 29, 30, 31, 31, 32, 33, 33, 34 }, aid2 { 32, 30, 14, 20, 21, 27, 9, 15, 16, 25, 28, 26, 29, 60, 26, 28, 10, 11, 35, 12, 36, 37, 13, 38, 39, 14, 40, 41, 14, 42, 43, 44, 17, 45, 46, 18, 47, 48, 19, 49, 50, 19, 51, 52, 53, 54, 21, 22, 24, 23, 55, 25, 26, 25, 56, 57, 58, 59, 61, 30, 31, 32, 33, 62, 34, 34, 63, 64 }, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 123739, 10, -4 }, { 106535, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 106882, 10, -4 }, { 106766, 10, -4 }, { 115942, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 106882, 10, -4 }, { 71962, 10, -4 }, { 115942, 10, -4 }, { 115368, 10, -4 }, { 115252, 10, -4 }, { 124085, 10, -4 }, { 123854, 10, -4 }, { 132687, 10, -4 }, { 132572, 10, -4 }, { 45981, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 68671, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 78162, 10, -4 }, { 71962, 10, -4 }, { 65762, 10, -4 }, { 101361, 10, -4 }, { 1213, 10, -2 }, { 124157, 10, -4 }, { 138092, 10, -4 }, { 137905, 10, -4 } }, y { { -37772, 10, -4 }, { -27572, 10, -4 }, { 2772, 10, -4 }, { 22772, 10, -4 }, { 22772, 10, -4 }, { 23119, 10, -4 }, { -7574, 10, -4 }, { 7564, 10, -4 }, { 17772, 10, -4 }, { 22772, 10, -4 }, { 7772, 10, -4 }, { 17772, 10, -4 }, { 2772, 10, -4 }, { 7772, 10, -4 }, { 32772, 10, -4 }, { 17772, 10, -4 }, { 37772, 10, -4 }, { 22772, 10, -4 }, { 32772, 10, -4 }, { 7772, 10, -4 }, { 17772, 10, -4 }, { 2772, 10, -4 }, { 7772, 10, -4 }, { 22772, 10, -4 }, { 17772, 10, -4 }, { 2426, 10, -4 }, { 32772, 10, -4 }, { 1798, 10, -3 }, { -12674, 10, -4 }, { -22673, 10, -4 }, { -7774, 10, -4 }, { -27773, 10, -4 }, { -12874, 10, -4 }, { -22873, 10, -4 }, { 23972, 10, -4 }, { 27522, 10, -4 }, { 27522, 10, -4 }, { 8849, 10, -4 }, { 1946, 10, -4 }, { 16696, 10, -4 }, { 23598, 10, -4 }, { -1977, 10, -4 }, { -1977, 10, -4 }, { 10872, 10, -4 }, { 31696, 10, -4 }, { 38598, 10, -4 }, { 13023, 10, -4 }, { 13023, 10, -4 }, { 42522, 10, -4 }, { 42522, 10, -4 }, { 23849, 10, -4 }, { 16946, 10, -4 }, { 38598, 10, -4 }, { 31696, 10, -4 }, { -3428, 10, -4 }, { 28972, 10, -4 }, { 32772, 10, -4 }, { 38972, 10, -4 }, { 32772, 10, -4 }, { -10612, 10, -4 }, { 21101, 10, -4 }, { -1575, 10, -4 }, { -9836, 10, -4 }, { -26035, 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, 20, 20, 21, 22, 23, 23, 24, 29, 29, 30, 31, 32, 33 }, aid2 { 25, 28, 26, 28, 21, 22, 24, 23, 25, 26, 25, 30, 31, 32, 33, 34, 34 } } } } } }, 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 { 634, 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 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 6 }, { 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 C1020000000000B1F400001F02100000000C3EE19E2E37F6F7C81400A003266364008288293127 A009D8203EEE988D2EE2C5FBDB863C2AEED01BCAE827B0D0130E20400102020240004080020404 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-2-fluoro-phenyl)-7-methoxy-6-[4-(1-piperidyl)c yclohexoxy]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-2-fluorophenyl)-7-methoxy-6-[4-(1-piperidinyl) cyclohexyl]oxy-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-2-fluorophenyl)-7-methoxy-6-(4-piperidi n-1-ylcyclohexyl)oxyquinazolin-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-2-fluorophenyl)-7-methoxy-6-(4-piperidin-1-ylc yclohexyl)oxyquinazolin-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-2-fluoranyl-phenyl)-7-methoxy-6-(4-piperidi n-1-ylcyclohexyl)oxy-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-2-fluoro-phenyl)-[7-methoxy-6-(4-piperidinocyclo hexoxy)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/C26H30ClFN4O2/c1-33-23-15-22-19(26(30-16-29-22)31 -21-7-5-6-20(27)25(21)28)14-24(23)34-18-10-8-17(9-11-18)32-12-3-2-4-13-32/h5-7 ,14-18H,2-4,8-13H2,1H3,(H,29,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OCRQIYQQWLOBOB-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 { 63, 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 "484.2041321" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H30ClFN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "485.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)N=CN=C2NC3=C(C(=CC=C3)Cl)F)OC4CCC(CC4)N5C CCCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)N=CN=C2NC3=C(C(=CC=C3)Cl)F)OC4CCC(CC4)N5C CCCC5" }, { 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 { 595, 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 "484.2041321" } }, count { heavy-atom 34, 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 } } }