PC-Compounds ::= { { id { id cid 69933632 }, 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 }, 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, 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, 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, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 21, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 28, 13, 14, 15, 16, 19, 25, 9, 10, 11, 22, 23, 47, 20, 24, 22, 24, 12, 31, 32, 13, 33, 34, 14, 35, 36, 15, 37, 38, 39, 40, 41, 42, 43, 44, 18, 19, 18, 20, 22, 45, 21, 21, 46, 26, 27, 48, 49, 50, 51, 28, 52, 29, 53, 30, 30, 54, 55 }, order { 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, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { 123739, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 106766, 10, -4 }, { 106882, 10, -4 }, { 115942, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106882, 10, -4 }, { 115368, 10, -4 }, { 115942, 10, -4 }, { 71962, 10, -4 }, { 115252, 10, -4 }, { 124085, 10, -4 }, { 123854, 10, -4 }, { 132687, 10, -4 }, { 132572, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 101361, 10, -4 }, { 1213, 10, -2 }, { 78162, 10, -4 }, { 71962, 10, -4 }, { 65762, 10, -4 }, { 109847, 10, -4 }, { 124157, 10, -4 }, { 138092, 10, -4 }, { 137905, 10, -4 } }, y { { -35272, 10, -4 }, { -4728, 10, -4 }, { 5272, 10, -4 }, { 25272, 10, -4 }, { 5272, 10, -4 }, { -5074, 10, -4 }, { 25619, 10, -4 }, { 10064, 10, -4 }, { 10272, 10, -4 }, { -4728, 10, -4 }, { 10272, 10, -4 }, { 5272, 10, -4 }, { -9728, 10, -4 }, { 5272, 10, -4 }, { 10272, 10, -4 }, { 10272, 10, -4 }, { 10272, 10, -4 }, { 5272, 10, -4 }, { 20272, 10, -4 }, { 20272, 10, -4 }, { 25272, 10, -4 }, { 4926, 10, -4 }, { -10174, 10, -4 }, { 2048, 10, -3 }, { 35272, 10, -4 }, { -20173, 10, -4 }, { -5274, 10, -4 }, { -25273, 10, -4 }, { -10374, 10, -4 }, { -20373, 10, -4 }, { 15022, 10, -4 }, { 15022, 10, -4 }, { -10554, 10, -4 }, { -3651, 10, -4 }, { 15022, 10, -4 }, { 15022, 10, -4 }, { 523, 10, -4 }, { 523, 10, -4 }, { -14477, 10, -4 }, { -14477, 10, -4 }, { 11098, 10, -4 }, { 4195, 10, -4 }, { 15022, 10, -4 }, { 15022, 10, -4 }, { -928, 10, -4 }, { 31472, 10, -4 }, { -8112, 10, -4 }, { 23601, 10, -4 }, { 35272, 10, -4 }, { 41472, 10, -4 }, { 35272, 10, -4 }, { -23211, 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, 8, 8, 16, 16, 17, 17, 17, 19, 20, 23, 23, 26, 27, 28, 29 }, aid2 { 20, 24, 22, 24, 18, 19, 18, 20, 22, 21, 21, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 511, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07BB0000400000000000000000000000000000000003C78 81000000000000B1F400001E02100000000C0EE19E2637F6F7C81400A003266364008288293127 A009D8203EEE988F2EE2C5FBDB873C2AEED01BDAE827B0D0130E20400102020240004080020404 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3-chlorophenyl)-7-methoxy-6-(3-morpholinopropoxy)quinaz olin-4-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3-chlorophenyl)-7-methoxy-6-[3-(4-morpholinyl)propoxy]- 4-quinazolinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3-chlorophenyl)-7-methoxy-6-(3-morpholin-4-ylpro poxy)quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3-chlorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)qu inazolin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3-chlorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)qu inazolin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(3-chlorophenyl)-[7-methoxy-6-(3-morpholinopropoxy)quinazo lin-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H25ClN4O3/c1-28-20-14-19-18(13-21(20)30-9-3-6- 27-7-10-29-11-8-27)22(25-15-24-19)26-17-5-2-4-16(23)12-17/h2,4-5,12-15H,3,6-11 H2,1H3,(H,24,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VSXSFJNZEWFVCZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, 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 "428.1615184" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H25ClN4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "428.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=CC=C3)Cl)OCCCN4CCOCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=CC=C3)Cl)OCCCN4CCOCC4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 687, 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 "428.1615184" } }, count { heavy-atom 30, 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 } } }