PC-Compounds ::= { { id { id cid 60291667 }, 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 }, element { cl, 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 15, 9, 12, 25, 27, 26, 28, 10, 11, 14, 14, 17, 14, 19, 19, 42, 43, 10, 13, 29, 30, 31, 12, 32, 33, 34, 35, 15, 16, 20, 21, 36, 18, 22, 19, 23, 24, 37, 24, 38, 25, 39, 26, 40, 41, 26, 44, 45, 46, 47, 48, 49 }, order { 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, double, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 10, bottom 13, below 29, 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 }, conformers { { x { { 98622, 10, -4 }, { 98622, 10, -4 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 107282, 10, -4 }, { 72641, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 115942, 10, -4 }, { 124602, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 124602, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 103991, 10, -4 }, { 85976, 10, -4 }, { 93947, 10, -4 }, { 79181, 10, -4 }, { 75195, 10, -4 }, { 93947, 10, -4 }, { 85976, 10, -4 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 129972, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 129972, 10, -4 }, { 6935, 10, -3 }, { 58611, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { -1095, 10, -3 }, { 1905, 10, -3 }, { 9292, 10, -4 }, { -11192, 10, -4 }, { 905, 10, -3 }, { 905, 10, -3 }, { -595, 10, -3 }, { -2095, 10, -3 }, { 905, 10, -3 }, { 405, 10, -3 }, { 1905, 10, -3 }, { 2405, 10, -3 }, { 405, 10, -3 }, { 405, 10, -3 }, { -595, 10, -3 }, { 905, 10, -3 }, { 405, 10, -3 }, { -595, 10, -3 }, { -1095, 10, -3 }, { -1095, 10, -3 }, { 405, 10, -3 }, { 9397, 10, -4 }, { -11297, 10, -4 }, { -595, 10, -3 }, { 4258, 10, -4 }, { -6158, 10, -4 }, { 19291, 10, -4 }, { -6225, 10, -4 }, { 1215, 10, -3 }, { -699, 10, -4 }, { -699, 10, -4 }, { 24876, 10, -4 }, { 17973, 10, -4 }, { 288, 10, -2 }, { 288, 10, -2 }, { 1525, 10, -3 }, { -1715, 10, -3 }, { 715, 10, -3 }, { 15596, 10, -4 }, { -17496, 10, -4 }, { -905, 10, -3 }, { -2405, 10, -3 }, { -2405, 10, -3 }, { 19268, 10, -4 }, { 25491, 10, -4 }, { 19315, 10, -4 }, { -844, 10, -4 }, { -3146, 10, -4 }, { -11606, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 9, 13, 13, 15, 16, 17, 17, 18, 18, 20, 21, 22, 23, 25 }, aid2 { 14, 17, 14, 19, 13, 15, 16, 20, 21, 18, 22, 19, 23, 24, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 516, 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 4 }, { 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 '00000371E07BB0000400000000000000000000000000000000003C78 81000000000000B1F400001E02100000000C1EE19E2633F6F7481400A003266264008288292127 A00998203EEE988F2EA2C5FBDB87342A6EC01BDAE827B0D0B30E20400102000340004080020400 068000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2-(2-chlorophenyl)morpholin-4-yl]-6,7-dimethoxy-quinazo lin-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 "2-[2-(2-chlorophenyl)-4-morpholinyl]-6,7-dimethoxy-4-quina zolinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2-(2-chlorophenyl)morpholin-4-yl]-6,7-dimethoxyquinazol in-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 "2-[2-(2-chlorophenyl)morpholin-4-yl]-6,7-dimethoxyquinazol in-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 "2-[2-(2-chlorophenyl)morpholin-4-yl]-6,7-dimethoxy-quinazo lin-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 "[2-[2-(2-chlorophenyl)morpholino]-6,7-dimethoxy-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/C20H21ClN4O3/c1-26-16-9-13-15(10-17(16)27-2)23-20 (24-19(13)22)25-7-8-28-18(11-25)12-5-3-4-6-14(12)21/h3-6,9-10,18H,7-8,11H2,1-2 H3,(H2,22,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BFJFDEVXYWANEL-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 { 34, 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 "400.1302182" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H21ClN4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "400.9" }, { 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)N3CCOC(C3)C4=CC=CC=C4Cl)N)OC" }, { 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)N3CCOC(C3)C4=CC=CC=C4Cl)N)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 { 827, 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 "400.1302182" } }, count { heavy-atom 28, 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 } } }