PC-Compounds ::= { { id { id cid 52914811 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 27, 28, 29, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 36, 37, 37, 38, 38, 39, 39, 40, 41, 41, 41 }, aid2 { 11, 13, 30, 8, 9, 11, 11, 12, 13, 30, 31, 58, 33, 36, 10, 16, 14, 42, 43, 13, 17, 15, 44, 45, 22, 23, 20, 21, 18, 46, 19, 47, 19, 48, 49, 25, 50, 26, 51, 28, 52, 29, 53, 25, 26, 30, 54, 55, 28, 29, 34, 56, 57, 32, 35, 33, 37, 38, 59, 60, 61, 36, 62, 41, 39, 63, 40, 64, 40, 65, 66, 67, 68, 69 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 90241, 10, -4 }, { 90241, 10, -4 }, { 99301, 10, -4 }, { 99301, 10, -4 }, { 55321, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 49951, 10, -4 }, { 63981, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 63981, 10, -4 }, { 7801, 10, -3 }, { 7801, 10, -3 }, { 78201, 10, -4 }, { 86671, 10, -4 }, { 84401, 10, -4 }, { 58612, 10, -4 }, { 90169, 10, -4 }, { 90169, 10, -4 }, { 104659, 10, -4 }, { 104659, 10, -4 }, { 58421, 10, -4 }, { 49951, 10, -4 }, { 52221, 10, -4 } }, y { { -32673, 10, -4 }, { -2673, 10, -4 }, { 32327, 10, -4 }, { -32673, 10, -4 }, { -17673, 10, -4 }, { 32327, 10, -4 }, { 62327, 10, -4 }, { -27673, 10, -4 }, { -42673, 10, -4 }, { -17673, 10, -4 }, { -27673, 10, -4 }, { -12673, 10, -4 }, { -12673, 10, -4 }, { -47673, 10, -4 }, { -2673, 10, -4 }, { -3302, 10, -3 }, { -12327, 10, -4 }, { -27882, 10, -4 }, { -17465, 10, -4 }, { 2327, 10, -4 }, { 2327, 10, -4 }, { -57673, 10, -4 }, { -42673, 10, -4 }, { 17327, 10, -4 }, { 12327, 10, -4 }, { 12327, 10, -4 }, { -57673, 10, -4 }, { -62673, 10, -4 }, { -47673, 10, -4 }, { 27327, 10, -4 }, { 42327, 10, -4 }, { 47327, 10, -4 }, { 57327, 10, -4 }, { -62673, 10, -4 }, { 47327, 10, -4 }, { 57327, 10, -4 }, { 4198, 10, -3 }, { 62673, 10, -4 }, { 47118, 10, -4 }, { 57535, 10, -4 }, { 62327, 10, -4 }, { -41597, 10, -4 }, { -48499, 10, -4 }, { -18499, 10, -4 }, { -11597, 10, -4 }, { -3922, 10, -3 }, { -6127, 10, -4 }, { -31002, 10, -4 }, { -14344, 10, -4 }, { -773, 10, -4 }, { -773, 10, -4 }, { -60773, 10, -4 }, { -36473, 10, -4 }, { 15427, 10, -4 }, { 15427, 10, -4 }, { -68873, 10, -4 }, { -44573, 10, -4 }, { 29227, 10, -4 }, { -68043, 10, -4 }, { -65773, 10, -4 }, { -57304, 10, -4 }, { 44227, 10, -4 }, { 3578, 10, -3 }, { 68873, 10, -4 }, { 43998, 10, -4 }, { 60656, 10, -4 }, { 67696, 10, -4 }, { 65427, 10, -4 }, { 56957, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 7, 7, 8, 8, 10, 10, 14, 14, 15, 15, 16, 17, 18, 20, 21, 22, 23, 24, 24, 27, 27, 31, 31, 32, 32, 33, 35, 37, 38, 39 }, aid2 { 8, 11, 11, 13, 33, 36, 10, 16, 13, 17, 22, 23, 20, 21, 18, 19, 19, 25, 26, 28, 29, 25, 26, 28, 29, 32, 35, 33, 37, 38, 36, 39, 40, 40 } } } } } }, 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 { 94, 10, 1 } }, { 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 4 }, { 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 6 }, { 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 '00000371E07FB0000000000000000000000000000000000000003C78 C1820000000000B1F400001E00100000000C08C19E0433C0F3C81000A803257254008280202502 200898213864D88820FAC0D5D1842588689722C8C9E71888808E40000000000200008000000000 040000000000000000'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 "4-[[2,4-dioxo-1-(p-tolylmethyl)quinazolin-3-yl]methyl]-N-( 2-methyl-4-quinolyl)benzamide" }, { 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 "4-[[1-[(4-methylphenyl)methyl]-2,4-dioxo-3-quinazolinyl]me thyl]-N-(2-methyl-4-quinolinyl)benzamide" }, { 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 "4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]me thyl]-N-(2-methylquinolin-4-yl)benzamide" }, { 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 "4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]me thyl]-N-(2-methylquinolin-4-yl)benzamide" }, { 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 "4-[[1-[(4-methylphenyl)methyl]-2,4-bis(oxidanylidene)quina zolin-3-yl]methyl]-N-(2-methylquinolin-4-yl)benzamide" }, { 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 "4-[[2,4-diketo-1-(4-methylbenzyl)quinazolin-3-yl]methyl]-N -(2-methyl-4-quinolyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C34H28N4O3/c1-22-11-13-24(14-12-22)20-37-31-10-6- 4-8-28(31)33(40)38(34(37)41)21-25-15-17-26(18-16-25)32(39)36-30-19-23(2)35-29- 9-5-3-7-27(29)30/h3-19H,20-21H2,1-2H3,(H,35,36,39)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DNMDQKPCJFHLOX-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 { 57, 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 "540.21614077" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C34H28N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "540.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O )NC5=CC(=NC6=CC=CC=C65)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O )NC5=CC(=NC6=CC=CC=C65)C" }, { 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 { 826, 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 "540.21614077" } }, count { heavy-atom 41, 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 } } }