PC-Compounds ::= { { id { id cid 53301900 }, 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 }, element { o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 36 }, aid2 { 11, 13, 31, 35, 36, 8, 9, 11, 11, 12, 13, 31, 32, 59, 10, 16, 14, 37, 38, 13, 17, 15, 39, 40, 18, 19, 23, 24, 20, 41, 21, 42, 25, 43, 26, 44, 21, 45, 46, 25, 26, 28, 29, 47, 30, 48, 49, 50, 29, 30, 31, 34, 51, 52, 53, 54, 33, 55, 56, 35, 57, 58, 60, 61, 62, 63, 64, 65, 66, 67 }, order { double, double, double, single, single, 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, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 89962, 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 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 49951, 10, -4 }, { 63981, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 63981, 10, -4 }, { 7801, 10, -3 }, { 87407, 10, -4 }, { 83422, 10, -4 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 70521, 10, -4 }, { 66535, 10, -4 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 7801, 10, -3 }, { 75101, 10, -4 }, { 81301, 10, -4 }, { 87501, 10, -4 }, { 79181, 10, -4 }, { 75196, 10, -4 }, { 96162, 10, -4 }, { 89962, 10, -4 }, { 83762, 10, -4 } }, y { { -325, 10, -2 }, { -25, 10, -2 }, { 325, 10, -2 }, { 625, 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 }, { -575, 10, -2 }, { -425, 10, -2 }, { -27708, 10, -4 }, { -17292, 10, -4 }, { -575, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -625, 10, -2 }, { -475, 10, -2 }, { 175, 10, -2 }, { -625, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { 475, 10, -2 }, { -725, 10, -2 }, { 575, 10, -2 }, { 725, 10, -2 }, { -41423, 10, -4 }, { -48326, 10, -4 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { -39046, 10, -4 }, { -5954, 10, -4 }, { -606, 10, -2 }, { -363, 10, -2 }, { -30829, 10, -4 }, { -14171, 10, -4 }, { -6, 10, -2 }, { -6, 10, -2 }, { -687, 10, -2 }, { -444, 10, -2 }, { -63577, 10, -4 }, { -56674, 10, -4 }, { 156, 10, -2 }, { 156, 10, -2 }, { 48326, 10, -4 }, { 41423, 10, -4 }, { 41674, 10, -4 }, { 48577, 10, -4 }, { 294, 10, -2 }, { -725, 10, -2 }, { -787, 10, -2 }, { -725, 10, -2 }, { 63326, 10, -4 }, { 56423, 10, -4 }, { 725, 10, -2 }, { 787, 10, -2 }, { 725, 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 }, aid1 { 5, 5, 6, 6, 8, 8, 10, 10, 14, 14, 15, 15, 16, 17, 18, 19, 20, 22, 22, 23, 24, 27, 27 }, aid2 { 8, 11, 11, 13, 10, 16, 13, 17, 18, 19, 23, 24, 20, 21, 25, 26, 21, 25, 26, 29, 30, 29, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 743, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 10 }, { 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 "2021.10.14" }, value binary '00000371E07B38000000000000000000000000000000000000003C60 C1000000000000B15000001E00100000000C08E1980633C083C004008802255250008200002502 000888810864C888203AC0D5918421886A9722C8C9E71888C08E40000000000200008000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[[1-[(4-ethylphenyl)methyl]-2,4-dioxo-quinazolin-3-yl]me thyl]-N-(3-methoxypropyl)benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[[1-[(4-ethylphenyl)methyl]-2,4-dioxo-3-quinazolinyl]met hyl]-N-(3-methoxypropyl)benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[[1-[(4-ethylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]met hyl]-N-(3-methoxypropyl)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[[1-[(4-ethylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]met hyl]-N-(3-methoxypropyl)benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[[1-[(4-ethylphenyl)methyl]-2,4-bis(oxidanylidene)quinaz olin-3-yl]methyl]-N-(3-methoxypropyl)benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[[1-(4-ethylbenzyl)-2,4-diketo-quinazolin-3-yl]methyl]-N -(3-methoxypropyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C29H31N3O4/c1-3-21-9-11-22(12-10-21)19-31-26-8-5- 4-7-25(26)28(34)32(29(31)35)20-23-13-15-24(16-14-23)27(33)30-17-6-18-36-2/h4-5 ,7-16H,3,6,17-20H2,1-2H3,(H,30,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CPGVMHQGRGAPNJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 41, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "485.23145648" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C29H31N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "485.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(= O)NCCCOC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(= O)NCCCOC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 79, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "485.23145648" } }, count { heavy-atom 36, 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 } } }