PC-Compounds ::= { { id { id cid 70880600 }, 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 }, 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, 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, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 29, 27, 15, 17, 19, 25, 13, 14, 16, 16, 45, 46, 22, 24, 23, 26, 49, 23, 24, 11, 12, 15, 32, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 18, 19, 20, 47, 21, 22, 23, 22, 48, 50, 51, 52, 53, 27, 28, 29, 30, 54, 31, 31, 55, 56 }, order { single, 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, double, double, single, 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 }, conformers { { x { { 129108, 10, -4 }, { 111904, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 112251, 10, -4 }, { 112135, 10, -4 }, { 121312, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 112251, 10, -4 }, { 121312, 10, -4 }, { 77331, 10, -4 }, { 120737, 10, -4 }, { 120622, 10, -4 }, { 129455, 10, -4 }, { 129224, 10, -4 }, { 138057, 10, -4 }, { 137941, 10, -4 }, { 6538, 10, -3 }, { 55335, 10, -4 }, { 47365, 10, -4 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 72656, 10, -4 }, { 64685, 10, -4 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 106731, 10, -4 }, { 126669, 10, -4 }, { 83531, 10, -4 }, { 77331, 10, -4 }, { 71131, 10, -4 }, { 129526, 10, -4 }, { 143461, 10, -4 }, { 143274, 10, -4 } }, y { { -35272, 10, -4 }, { -25072, 10, -4 }, { 5272, 10, -4 }, { 25272, 10, -4 }, { -4728, 10, -4 }, { -4728, 10, -4 }, { 25619, 10, -4 }, { -5074, 10, -4 }, { 10064, 10, -4 }, { 5272, 10, -4 }, { 10272, 10, -4 }, { -4728, 10, -4 }, { 5272, 10, -4 }, { -9728, 10, -4 }, { 10272, 10, -4 }, { -9728, 10, -4 }, { 10272, 10, -4 }, { 5272, 10, -4 }, { 20272, 10, -4 }, { 10272, 10, -4 }, { 25272, 10, -4 }, { 20272, 10, -4 }, { 4926, 10, -4 }, { 2048, 10, -3 }, { 35272, 10, -4 }, { -10174, 10, -4 }, { -20173, 10, -4 }, { -5274, 10, -4 }, { -25273, 10, -4 }, { -10374, 10, -4 }, { -20373, 10, -4 }, { 2172, 10, -4 }, { 15022, 10, -4 }, { 15022, 10, -4 }, { -10554, 10, -4 }, { -3651, 10, -4 }, { 11098, 10, -4 }, { 4195, 10, -4 }, { -14477, 10, -4 }, { -14477, 10, -4 }, { 15022, 10, -4 }, { 15022, 10, -4 }, { -14477, 10, -4 }, { -14477, 10, -4 }, { -7828, 10, -4 }, { 1472, 10, -4 }, { -928, 10, -4 }, { 31472, 10, -4 }, { -8112, 10, -4 }, { 23601, 10, -4 }, { 35272, 10, -4 }, { 41472, 10, -4 }, { 35272, 10, -4 }, { 925, 10, -4 }, { -7336, 10, -4 }, { -23535, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 9, 17, 17, 18, 19, 20, 20, 21, 26, 26, 27, 28, 29, 30 }, aid2 { 22, 24, 23, 24, 18, 19, 20, 21, 22, 23, 22, 27, 28, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 556, 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 81000000000000B1F400001F02100000000D0EE19E2E37F6F7C81400A003266364008288293127 A009D8A03EEE988D2EE2C5FBDB863C2AEED01BCAE827B0D0130E20400102020240004080020404 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 "6-[[1-(aminomethyl)-4-piperidyl]methoxy]-N-(3-chloro-2-flu oro-phenyl)-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 "6-[[1-(aminomethyl)-4-piperidinyl]methoxy]-N-(3-chloro-2-f luorophenyl)-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 "6-[[1-(aminomethyl)piperidin-4-yl]methoxy]-N-(3-chl oro-2-fluorophenyl)-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 "6-[[1-(aminomethyl)piperidin-4-yl]methoxy]-N-(3-chloro-2-f luorophenyl)-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 "6-[[1-(aminomethyl)piperidin-4-yl]methoxy]-N-(3-chloranyl- 2-fluoranyl-phenyl)-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 "[6-[[1-(aminomethyl)-4-piperidyl]methoxy]-7-methoxy-quinaz olin-4-yl]-(3-chloro-2-fluoro-phenyl)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/C22H25ClFN5O2/c1-30-19-10-18-15(9-20(19)31-11-14- 5-7-29(12-25)8-6-14)22(27-13-26-18)28-17-4-2-3-16(23)21(17)24/h2-4,9-10,13-14H ,5-8,11-12,25H2,1H3,(H,26,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ALFWKOVQQKOBAO-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 { 4, 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 "445.1680809" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H25ClFN5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "445.9" }, { 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)OCC4CCN(CC4)CN" }, { 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)OCC4CCN(CC4)CN" }, { 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 { 855, 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 "445.1680809" } }, count { heavy-atom 31, 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 } } }