PC-Compounds ::= { { id { id cid 50938265 }, 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 }, element { o, 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, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29, 29, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 12, 14, 19, 36, 31, 35, 37, 9, 11, 12, 12, 13, 14, 31, 32, 57, 10, 16, 14, 18, 15, 38, 39, 17, 40, 41, 23, 24, 19, 42, 21, 22, 20, 43, 20, 44, 26, 45, 27, 46, 28, 47, 29, 48, 26, 27, 31, 49, 50, 30, 51, 30, 52, 34, 33, 53, 54, 35, 55, 56, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, 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, 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 }, conformers { { x { { 81301, 10, -4 }, { 63981, 10, -4 }, { 2868, 10, -3 }, { 72641, 10, -4 }, { 107282, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 46381, 10, -4 }, { 81301, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 107282, 10, -4 }, { 57875, 10, -4 }, { 6186, 10, -3 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 31963, 10, -4 }, { 67272, 10, -4 }, { 95331, 10, -4 }, { 67272, 10, -4 }, { 81301, 10, -4 }, { 67272, 10, -4 }, { 95331, 10, -4 }, { 81301, 10, -4 }, { 95331, 10, -4 }, { 87841, 10, -4 }, { 83856, 10, -4 }, { 100742, 10, -4 }, { 104728, 10, -4 }, { 95331, 10, -4 }, { 95522, 10, -4 }, { 103991, 10, -4 }, { 101722, 10, -4 }, { 96501, 10, -4 }, { 92516, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 113482, 10, -4 }, { 107282, 10, -4 }, { 101082, 10, -4 } }, y { { -375, 10, -2 }, { -75, 10, -2 }, { -37742, 10, -4 }, { 275, 10, -2 }, { 575, 10, -2 }, { -375, 10, -2 }, { -225, 10, -2 }, { 275, 10, -2 }, { -325, 10, -2 }, { -225, 10, -2 }, { -475, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -525, 10, -2 }, { -37847, 10, -4 }, { -75, 10, -2 }, { -17153, 10, -4 }, { -32708, 10, -4 }, { -22292, 10, -4 }, { -25, 10, -2 }, { -25, 10, -2 }, { -625, 10, -2 }, { -475, 10, -2 }, { 125, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { -675, 10, -2 }, { -525, 10, -2 }, { -625, 10, -2 }, { 225, 10, -2 }, { 375, 10, -2 }, { 425, 10, -2 }, { -675, 10, -2 }, { 525, 10, -2 }, { -32775, 10, -4 }, { 675, 10, -2 }, { -46423, 10, -4 }, { -53326, 10, -4 }, { -23326, 10, -4 }, { -16423, 10, -4 }, { -44046, 10, -4 }, { -10954, 10, -4 }, { -19171, 10, -4 }, { -56, 10, -2 }, { -56, 10, -2 }, { -656, 10, -2 }, { -413, 10, -2 }, { 106, 10, -2 }, { 106, 10, -2 }, { -737, 10, -2 }, { -494, 10, -2 }, { 43326, 10, -4 }, { 36423, 10, -4 }, { 36674, 10, -4 }, { 43577, 10, -4 }, { 244, 10, -2 }, { -72869, 10, -4 }, { -706, 10, -2 }, { -62131, 10, -4 }, { 58326, 10, -4 }, { 51423, 10, -4 }, { -27394, 10, -4 }, { -29696, 10, -4 }, { -38156, 10, -4 }, { 675, 10, -2 }, { 737, 10, -2 }, { 675, 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 { 6, 6, 7, 7, 9, 9, 10, 10, 15, 15, 16, 17, 17, 18, 19, 21, 22, 23, 24, 25, 25, 28, 29 }, aid2 { 9, 12, 12, 14, 10, 16, 14, 18, 23, 24, 19, 21, 22, 20, 20, 26, 27, 28, 29, 26, 27, 30, 30 } } } } } }, 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 { 776, 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 5 }, { 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 1 }, { 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 10 }, { 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 '00000371E07B38000000000000000000000000000000000000003C60 C1000000000000B15000001E00100000000C0CE1980633C683C004008802255250008208002522 000888810E6CC88C263AC4F59B8431A86ED73BC8E9E798DC03CE6000000200020000C000000400 040000000000000000'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-[[7-methoxy-2,4-dioxo-1-(p-tolylmethyl)quinazolin-3-yl]m ethyl]-N-(3-methoxypropyl)benzamide" }, { 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-[[7-methoxy-1-[(4-methylphenyl)methyl]-2,4-dioxo-3-quina zolinyl]methyl]-N-(3-methoxypropyl)benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[[7-methoxy-1-[(4-methylphenyl)methyl]-2,4-dioxoquinazol in-3-yl]methyl]-N-(3-methoxypropyl)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[[7-methoxy-1-[(4-methylphenyl)methyl]-2,4-dioxoquinazol in-3-yl]methyl]-N-(3-methoxypropyl)benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[[7-methoxy-1-[(4-methylphenyl)methyl]-2,4-bis(oxidanyli dene)quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[[2,4-diketo-7-methoxy-1-(4-methylbenzyl)quinazolin-3-yl ]methyl]-N-(3-methoxypropyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C29H31N3O5/c1-20-5-7-21(8-6-20)18-31-26-17-24(37- 3)13-14-25(26)28(34)32(29(31)35)19-22-9-11-23(12-10-22)27(33)30-15-4-16-36-2/h 5-14,17H,4,15-16,18-19H2,1-3H3,(H,30,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XEKZWPFZUQXMLC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 36, 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 "501.22637110" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C29H31N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "501.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=C(C=C1)CN2C3=C(C=CC(=C3)OC)C(=O)N(C2=O)CC4=CC=C(C=C 4)C(=O)NCCCOC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=C(C=C1)CN2C3=C(C=CC(=C3)OC)C(=O)N(C2=O)CC4=CC=C(C=C 4)C(=O)NCCCOC" }, { 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 { 882, 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 "501.22637110" } }, 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 } } }