PC-Compounds ::= { { id { id cid 50944084 }, 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 }, element { o, o, o, 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, 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, 8, 9, 9, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 28, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 10, 12, 29, 7, 8, 10, 10, 11, 12, 29, 31, 57, 9, 15, 13, 38, 39, 12, 16, 14, 40, 41, 19, 20, 21, 22, 17, 42, 18, 43, 18, 44, 45, 27, 46, 28, 47, 24, 48, 25, 49, 24, 25, 29, 50, 51, 27, 28, 30, 52, 53, 54, 55, 56, 32, 58, 59, 33, 34, 35, 60, 36, 61, 37, 62, 37, 63, 64 }, order { double, double, double, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 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 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 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 }, { 63981, 10, -4 }, { 49951, 10, -4 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 7801, 10, -3 }, { 63981, 10, -4 }, { 78201, 10, -4 }, { 86671, 10, -4 }, { 84401, 10, -4 }, { 7801, 10, -3 }, { 70521, 10, -4 }, { 66535, 10, -4 }, { 89962, 10, -4 }, { 75932, 10, -4 }, { 103991, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 } }, y { { -325, 10, -2 }, { -25, 10, -2 }, { 325, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { 325, 10, -2 }, { -275, 10, -2 }, { -425, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -475, 10, -2 }, { -25, 10, -2 }, { -32847, 10, -4 }, { -12153, 10, -4 }, { -27708, 10, -4 }, { -17292, 10, -4 }, { -425, 10, -2 }, { -575, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -575, 10, -2 }, { -475, 10, -2 }, { -625, 10, -2 }, { 275, 10, -2 }, { -625, 10, -2 }, { 425, 10, -2 }, { 475, 10, -2 }, { 425, 10, -2 }, { 575, 10, -2 }, { 475, 10, -2 }, { 625, 10, -2 }, { 575, 10, -2 }, { -41423, 10, -4 }, { -48326, 10, -4 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { -39046, 10, -4 }, { -5954, 10, -4 }, { -30829, 10, -4 }, { -14171, 10, -4 }, { -363, 10, -2 }, { -606, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { 156, 10, -2 }, { 156, 10, -2 }, { -444, 10, -2 }, { -687, 10, -2 }, { -67869, 10, -4 }, { -656, 10, -2 }, { -57131, 10, -4 }, { 294, 10, -2 }, { 48326, 10, -4 }, { 41423, 10, -4 }, { 363, 10, -2 }, { 606, 10, -2 }, { 444, 10, -2 }, { 687, 10, -2 }, { 606, 10, -2 } }, 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 }, aid1 { 4, 4, 5, 5, 7, 7, 9, 9, 13, 13, 14, 14, 15, 16, 17, 19, 20, 21, 22, 23, 23, 26, 26, 32, 32, 33, 34, 35, 36 }, aid2 { 7, 10, 10, 12, 9, 15, 12, 16, 19, 20, 21, 22, 17, 18, 18, 27, 28, 24, 25, 24, 25, 27, 28, 33, 34, 35, 36, 37, 37 } } } } } }, 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 { 794, 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 3 }, { 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 7 }, { 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 '00000371E07B30000000000000000000000000000000000000003C60 C1820000000000B15400001E00100000000C08C1980433C083C000008802255250008200002502 000888810864C888203AC0D591842188688722C8C9E71888008E40000000000200008000000000 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 "N-benzyl-4-[[2,4-dioxo-1-(p-tolylmethyl)quinazolin-3-yl]me thyl]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-(phenylmethyl)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 "N-benzyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoqu inazolin-3-yl]methyl]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 "N-benzyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazoli n-3-yl]methyl]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-(phenylmethyl)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 "N-benzyl-4-[[2,4-diketo-1-(4-methylbenzyl)quinazolin-3-yl] methyl]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/C31H27N3O3/c1-22-11-13-24(14-12-22)20-33-28-10-6- 5-9-27(28)30(36)34(31(33)37)21-25-15-17-26(18-16-25)29(35)32-19-23-7-3-2-4-8-2 3/h2-18H,19-21H2,1H3,(H,32,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FTKROTNEOCVDJD-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 { 49, 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 "489.20524173" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H27N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "489.6" }, { 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 )NCC5=CC=CC=C5" }, { 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 )NCC5=CC=CC=C5" }, { 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 { 697, 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 "489.20524173" } }, count { heavy-atom 37, 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 } } }