PC-Compounds ::= { { id { id cid 13714113 }, 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 }, element { cl, o, o, o, n, 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, 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, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 27, 16, 23, 30, 24, 31, 11, 12, 15, 13, 14, 16, 15, 17, 15, 19, 16, 22, 40, 19, 43, 44, 13, 32, 33, 14, 34, 35, 36, 37, 38, 39, 18, 20, 19, 21, 23, 41, 24, 42, 25, 26, 24, 27, 45, 28, 46, 29, 29, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, double, 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, double, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { 150583, 10, -4 }, { 107282, 10, -4 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 115942, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 72641, 10, -4 }, { 107282, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 124602, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 133263, 10, -4 }, { 124602, 10, -4 }, { 141923, 10, -4 }, { 133263, 10, -4 }, { 141923, 10, -4 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 79181, 10, -4 }, { 75195, 10, -4 }, { 85976, 10, -4 }, { 93947, 10, -4 }, { 93947, 10, -4 }, { 85976, 10, -4 }, { 100742, 10, -4 }, { 104728, 10, -4 }, { 115942, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 6935, 10, -3 }, { 58611, 10, -4 }, { 133263, 10, -4 }, { 119233, 10, -4 }, { 133263, 10, -4 }, { 147292, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { 1155, 10, -3 }, { 2655, 10, -3 }, { 1792, 10, -4 }, { -18692, 10, -4 }, { 155, 10, -3 }, { 1155, 10, -3 }, { 155, 10, -3 }, { -1345, 10, -3 }, { 1155, 10, -3 }, { -2845, 10, -3 }, { 1155, 10, -3 }, { -345, 10, -3 }, { 1655, 10, -3 }, { 155, 10, -3 }, { -345, 10, -3 }, { 1655, 10, -3 }, { -345, 10, -3 }, { -1345, 10, -3 }, { -1845, 10, -3 }, { 1897, 10, -4 }, { -18797, 10, -4 }, { 1655, 10, -3 }, { -3242, 10, -4 }, { -13658, 10, -4 }, { 1155, 10, -3 }, { 2655, 10, -3 }, { 1655, 10, -3 }, { 3155, 10, -3 }, { 2655, 10, -3 }, { 11791, 10, -4 }, { -13725, 10, -4 }, { 17376, 10, -4 }, { 10473, 10, -4 }, { -8199, 10, -4 }, { -8199, 10, -4 }, { 213, 10, -2 }, { 213, 10, -2 }, { -4276, 10, -4 }, { 2627, 10, -4 }, { 535, 10, -3 }, { 8096, 10, -4 }, { -24996, 10, -4 }, { -3155, 10, -3 }, { -3155, 10, -3 }, { 535, 10, -3 }, { 2965, 10, -3 }, { 3775, 10, -3 }, { 2965, 10, -3 }, { 11768, 10, -4 }, { 17991, 10, -4 }, { 11815, 10, -4 }, { -8344, 10, -4 }, { -10646, 10, -4 }, { -19106, 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, 17, 17, 18, 18, 20, 21, 22, 22, 23, 25, 26, 27, 28 }, aid2 { 15, 17, 15, 19, 18, 20, 19, 21, 23, 24, 25, 26, 24, 27, 28, 29, 29 } } } } } }, 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 { 608, 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 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 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 81000000000000B1F400001E02100000000C0EC19E2633F6F7C81400A803266274008288292127 A00998203EEE988D6EA2C5FBDB94342A6ED61BCAE827B0D0130E20400102020240004080020404 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 "4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-N-(3-chloropheny l)piperazine-1-carboxamide" }, { 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 "4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-N-(3-chlorophenyl )-1-piperazinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(3-chlor ophenyl)piperazine-1-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(3-chlorophenyl )piperazine-1-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-N-(3-chlorophen yl)piperazine-1-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-N-(3-chloropheny l)piperazine-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H23ClN6O3/c1-30-17-11-15-16(12-18(17)31-2)25-2 0(26-19(15)23)27-6-8-28(9-7-27)21(29)24-14-5-3-4-13(22)10-14/h3-5,10-12H,6-9H2 ,1-2H3,(H,24,29)(H2,23,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RDVLIGIMGVVFNR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 3, 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 "442.1520163" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H23ClN6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.9" }, { 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)N3CCN(CC3)C(=O)NC4=CC(=CC=C4)Cl )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)N3CCN(CC3)C(=O)NC4=CC(=CC=C4)Cl )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 { 106, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.1520163" } }, 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 } } }