PC-Compounds ::= { { id { id cid 52918505 }, 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, 70 }, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 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, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 27, 27, 28, 28, 29, 29, 29, 30, 31, 32, 32, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 11, 13, 32, 34, 33, 8, 9, 11, 11, 12, 13, 28, 33, 60, 10, 16, 15, 38, 39, 13, 17, 14, 40, 41, 20, 21, 22, 23, 18, 42, 19, 43, 19, 44, 47, 25, 45, 26, 46, 30, 48, 31, 49, 25, 26, 33, 52, 53, 28, 32, 50, 51, 54, 55, 30, 31, 35, 56, 57, 58, 59, 36, 37, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, order { double, double, single, single, 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, single, single, single, single, single, single, double, 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, 68, 69, 70 }, conformers { { x { { 63981, 10, -4 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 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 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 14643, 10, -4 }, { 49951, 10, -4 }, { 63981, 10, -4 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 70521, 10, -4 }, { 66535, 10, -4 }, { 63981, 10, -4 }, { 7801, 10, -3 }, { 79181, 10, -4 }, { 75196, 10, -4 }, { 7801, 10, -3 }, { 95331, 10, -4 }, { 78201, 10, -4 }, { 86671, 10, -4 }, { 84401, 10, -4 }, { 101722, 10, -4 }, { 103991, 10, -4 }, { 95522, 10, -4 }, { 84401, 10, -4 }, { 75932, 10, -4 }, { 78201, 10, -4 } }, y { { -4, 10, 0 }, { -1, 10, 0 }, { 55, 10, -1 }, { 25, 10, -1 }, { -4, 10, 0 }, { -25, 10, -1 }, { 25, 10, -1 }, { -35, 10, -1 }, { -5, 10, 0 }, { -25, 10, -1 }, { -35, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { -55, 10, -1 }, { -40347, 10, -4 }, { -19653, 10, -4 }, { -35208, 10, -4 }, { -24792, 10, -4 }, { -5, 10, -1 }, { -5, 10, -1 }, { -65, 10, -1 }, { -5, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 4, 10, 0 }, { 35, 10, -1 }, { -65, 10, -1 }, { -7, 10, 0 }, { -55, 10, -1 }, { 5, 10, 0 }, { 2, 10, 0 }, { 65, 10, -1 }, { -7, 10, 0 }, { 7, 10, 0 }, { 7, 10, 0 }, { -48923, 10, -4 }, { -55826, 10, -4 }, { -25826, 10, -4 }, { -18923, 10, -4 }, { -46546, 10, -4 }, { -13454, 10, -4 }, { -38329, 10, -4 }, { -81, 10, -2 }, { -81, 10, -2 }, { -21671, 10, -4 }, { -681, 10, -2 }, { -438, 10, -2 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 81, 10, -2 }, { 81, 10, -2 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { -762, 10, -2 }, { -519, 10, -2 }, { 55826, 10, -4 }, { 48923, 10, -4 }, { 219, 10, -2 }, { 619, 10, -2 }, { -75369, 10, -4 }, { -731, 10, -2 }, { -64631, 10, -4 }, { 64631, 10, -4 }, { 731, 10, -2 }, { 75369, 10, -4 }, { 75369, 10, -4 }, { 731, 10, -2 }, { 64631, 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 }, aid1 { 5, 5, 6, 6, 8, 8, 10, 10, 14, 14, 15, 15, 16, 17, 18, 20, 21, 22, 23, 24, 24, 29, 29 }, aid2 { 8, 11, 11, 13, 10, 16, 13, 17, 20, 21, 22, 23, 18, 19, 19, 25, 26, 30, 31, 25, 26, 30, 31 } } } } } }, 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 { 771, 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 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 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 "2021.05.07" }, value binary '00000371F07B38000000000000000000000000000000000000003C60 C1000000000000B15000001E00100000000C1CE1980633C083C004008802255250008200002502 000888810864C888203AC0D5918621886A9722C8C9E71888008E40000000000200008000000000 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-( 3-isopropoxypropyl)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-(3-propan-2-yloxypropyl)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-(3-propan-2-yloxypropyl)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-(3-propan-2-yloxypropyl)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-(3-propan-2-yloxypropyl)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 -(3-isopropoxypropyl)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/C30H33N3O4/c1-21(2)37-18-6-17-31-28(34)25-15-13-2 4(14-16-25)20-33-29(35)26-7-4-5-8-27(26)32(30(33)36)19-23-11-9-22(3)10-12-23/h 4-5,7-16,21H,6,17-20H2,1-3H3,(H,31,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BBYWDVDGLXMBDN-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 { 44, 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 "499.24710654" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H33N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "499.6" }, { 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 )NCCCOC(C)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 )NCCCOC(C)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 { 79, 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 "499.24710654" } }, 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 } } }