PC-Compounds ::= { { id { id cid 57702097 }, 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 }, element { cl, f, o, o, n, 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, 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, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 32, 26, 23, 30, 24, 31, 13, 14, 15, 10, 16, 42, 15, 18, 15, 19, 19, 25, 50, 11, 12, 33, 13, 34, 35, 14, 36, 37, 38, 39, 40, 41, 17, 43, 44, 45, 46, 47, 20, 21, 20, 22, 23, 48, 24, 49, 24, 26, 27, 28, 29, 51, 32, 52, 32, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, double, single, single, single, single, double, double, single, single, double, single, double, 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, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 98622, 10, -4 }, { 63981, 10, -4 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 81301, 10, -4 }, { 107282, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 89962, 10, -4 }, { 103991, 10, -4 }, { 100742, 10, -4 }, { 104728, 10, -4 }, { 93947, 10, -4 }, { 85976, 10, -4 }, { 85976, 10, -4 }, { 93947, 10, -4 }, { 79181, 10, -4 }, { 75195, 10, -4 }, { 112651, 10, -4 }, { 105161, 10, -4 }, { 101176, 10, -4 }, { 119042, 10, -4 }, { 121312, 10, -4 }, { 112842, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 58611, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 95331, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { -4, 10, 0 }, { -4, 10, 0 }, { 10241, 10, -4 }, { -10241, 10, -4 }, { 1, 10, 0 }, { 25, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { 2, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { 10347, 10, -4 }, { -10347, 10, -4 }, { 5208, 10, -4 }, { -5208, 10, -4 }, { -25, 10, -1 }, { -35, 10, -1 }, { -2, 10, 0 }, { -4, 10, 0 }, { -25, 10, -1 }, { 20241, 10, -4 }, { -5275, 10, -4 }, { -35, 10, -1 }, { 169, 10, -2 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { 2975, 10, -3 }, { 2975, 10, -3 }, { 251, 10, -4 }, { 251, 10, -4 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { 219, 10, -2 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 34631, 10, -4 }, { 431, 10, -2 }, { 45369, 10, -4 }, { 16546, 10, -4 }, { -16546, 10, -4 }, { -231, 10, -2 }, { -138, 10, -2 }, { -462, 10, -2 }, { -219, 10, -2 }, { 20218, 10, -4 }, { 26441, 10, -4 }, { 20265, 10, -4 }, { 106, 10, -4 }, { -2196, 10, -4 }, { -10656, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 18, 18, 19, 20, 21, 22, 23, 25, 25, 26, 27, 28, 29 }, aid2 { 15, 18, 15, 19, 20, 21, 20, 22, 23, 24, 24, 26, 27, 28, 29, 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 { 585, 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 2 }, { 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 '00000371E07BB1000400000000000000000000000000000000003C78 81000000000000B1F400001F02100000000C2EC19E2E33F6F7C81400A003266264008288292127 A00998A03EEE988D2EE2C5FBDB84342A6ED01BCAE827B0D0130E20404102000240004080820400 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-(4-chloro-2-fluoro-phenyl)-2-[4-(ethylamino)-1-piperidyl ]-6,7-dimethoxy-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)-2-[4-(ethylamino)-1-piperidiny l]-6,7-dimethoxy-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)-2-[4-(ethylamino)piperi din-1-yl]-6,7-dimethoxyquinazolin-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)-2-[4-(ethylamino)piperidin-1-y l]-6,7-dimethoxyquinazolin-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)-2-[4-(ethylamino)piperi din-1-yl]-6,7-dimethoxy-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 "[1-[4-(4-chloro-2-fluoro-anilino)-6,7-dimethoxy-quinazolin -2-yl]-4-piperidyl]-ethyl-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/C23H27ClFN5O2/c1-4-26-15-7-9-30(10-8-15)23-28-19- 13-21(32-3)20(31-2)12-16(19)22(29-23)27-18-6-5-14(24)11-17(18)25/h5-6,11-13,15 ,26H,4,7-10H2,1-3H3,(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 "BVAFDICTSSYHNM-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "459.1837310" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H27ClFN5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "459.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCNC1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4=C(C=C(C=C4)Cl)F)OC )OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCNC1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4=C(C=C(C=C4)Cl)F)OC )OC" }, { 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 { 715, 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 "459.1837310" } }, 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 } } }