PC-Compounds ::= { { id { id cid 70211997 }, 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 }, 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, 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, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 21, 23, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 26, 12, 14, 15, 16, 17, 25, 10, 13, 36, 22, 23, 45, 20, 24, 22, 24, 11, 12, 31, 15, 32, 33, 34, 35, 14, 37, 38, 39, 40, 41, 42, 17, 18, 21, 20, 43, 20, 21, 22, 44, 26, 27, 46, 47, 48, 49, 28, 29, 50, 30, 51, 30, 52 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 6, top 11, bottom 12, below 31, 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 }, conformers { { x { { 111902, 10, -4 }, { 77263, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 77494, 10, -4 }, { 7761, 10, -3 }, { 86671, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 7761, 10, -3 }, { 86096, 10, -4 }, { 86671, 10, -4 }, { 4269, 10, -3 }, { 85981, 10, -4 }, { 94814, 10, -4 }, { 94582, 10, -4 }, { 103416, 10, -4 }, { 1033, 10, -2 }, { 2866, 10, -3 }, { 27924, 10, -4 }, { 31909, 10, -4 }, { 4481, 10, -3 }, { 48796, 10, -4 }, { 2, 10, 0 }, { 23249, 10, -4 }, { 19264, 10, -4 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 48796, 10, -4 }, { 4481, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 7209, 10, -3 }, { 92028, 10, -4 }, { 3649, 10, -3 }, { 4269, 10, -3 }, { 4889, 10, -3 }, { 94886, 10, -4 }, { 94511, 10, -4 }, { 10882, 10, -3 } }, y { { -47873, 10, -4 }, { -47472, 10, -4 }, { 42873, 10, -4 }, { 2873, 10, -4 }, { -17127, 10, -4 }, { 32873, 10, -4 }, { -27473, 10, -4 }, { 3219, 10, -4 }, { -12336, 10, -4 }, { 27873, 10, -4 }, { 17873, 10, -4 }, { 32873, 10, -4 }, { 42873, 10, -4 }, { 47873, 10, -4 }, { 12873, 10, -4 }, { -2127, 10, -4 }, { -12127, 10, -4 }, { 2873, 10, -4 }, { -12127, 10, -4 }, { -2127, 10, -4 }, { -17127, 10, -4 }, { -17474, 10, -4 }, { -32573, 10, -4 }, { -1919, 10, -4 }, { -27127, 10, -4 }, { -42572, 10, -4 }, { -27674, 10, -4 }, { -47672, 10, -4 }, { -32773, 10, -4 }, { -42773, 10, -4 }, { 24773, 10, -4 }, { 18949, 10, -4 }, { 12046, 10, -4 }, { 27046, 10, -4 }, { 33949, 10, -4 }, { 29773, 10, -4 }, { 48699, 10, -4 }, { 41796, 10, -4 }, { 52622, 10, -4 }, { 52622, 10, -4 }, { 11796, 10, -4 }, { 18699, 10, -4 }, { 9073, 10, -4 }, { -23327, 10, -4 }, { -30511, 10, -4 }, { 1201, 10, -4 }, { -27127, 10, -4 }, { -33327, 10, -4 }, { -27127, 10, -4 }, { -21474, 10, -4 }, { -53872, 10, -4 }, { -29736, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 16, 16, 17, 18, 19, 19, 19, 23, 23, 26, 27, 28, 29 }, aid2 { 20, 24, 22, 24, 11, 17, 18, 21, 20, 20, 21, 22, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 537, 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 81000000000000B1F400001F02100000000C2EE19E2E37F6F6C81400A003266364008288293127 A009D8A03EEE988F2EE2C5FBDB873C2AEED01BDAE827F0D0130E20404102000240004080820400 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)-6-methoxy-7-(2-morpholin-3-yl ethoxy)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)-6-methoxy-7-[2-(3-morpholinyl) ethoxy]-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)-6-methoxy-7-(2-morpholi n-3-ylethoxy)quinazolin-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)-6-methoxy-7-(2-morpholin-3-yle thoxy)quinazolin-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)-6-methoxy-7-(2-morpholi n-3-ylethoxy)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)-[6-methoxy-7-(2-morpholin-3-yle thoxy)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/C21H22ClFN4O3/c1-28-19-9-15-18(10-20(19)30-6-4-14 -11-29-7-5-24-14)25-12-26-21(15)27-17-3-2-13(22)8-16(17)23/h2-3,8-10,12,14,24H ,4-7,11H2,1H3,(H,25,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IPFCECRRLXDPNC-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 { 37, 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 "432.1364464" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H22ClFN4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "432.9" }, { 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)C(=NC=N2)NC3=C(C=C(C=C3)Cl)F)OCCC4COCCN4" }, { 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)C(=NC=N2)NC3=C(C=C(C=C3)Cl)F)OCCC4COCCN4" }, { 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 { 775, 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 "432.1364464" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }