PC-Compounds ::= { { id { id cid 53361774 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 13, 15, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32, 34, 34, 34, 35, 36, 36, 37, 37, 38 }, aid2 { 11, 14, 33, 35, 38, 8, 9, 11, 11, 13, 14, 33, 34, 62, 12, 39, 40, 10, 17, 14, 21, 18, 19, 20, 41, 42, 16, 25, 26, 43, 22, 23, 24, 44, 22, 45, 23, 46, 28, 29, 27, 47, 48, 49, 27, 50, 51, 52, 53, 54, 55, 56, 57, 31, 58, 32, 59, 31, 32, 33, 60, 61, 35, 63, 64, 36, 37, 65, 38, 66, 67 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, 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 }, { 82347, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 90437, 10, -4 }, { 97128, 10, -4 }, { 92128, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 75932, 10, -4 }, { 29132, 10, -4 }, { 49951, 10, -4 }, { 63981, 10, -4 }, { 29132, 10, -4 }, { 63981, 10, -4 }, { 7801, 10, -3 }, { 14643, 10, -4 }, { 75101, 10, -4 }, { 81301, 10, -4 }, { 87501, 10, -4 }, { 93062, 10, -4 }, { 95331, 10, -4 }, { 86862, 10, -4 }, { 14643, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 70521, 10, -4 }, { 66535, 10, -4 }, { 91726, 10, -4 }, { 103294, 10, -4 }, { 9465, 10, -3 } }, y { { -26012, 10, -4 }, { 3988, 10, -4 }, { 38988, 10, -4 }, { 63933, 10, -4 }, { -26012, 10, -4 }, { -11012, 10, -4 }, { 38988, 10, -4 }, { -36012, 10, -4 }, { -21012, 10, -4 }, { -11012, 10, -4 }, { -21012, 10, -4 }, { -41012, 10, -4 }, { -6012, 10, -4 }, { -6012, 10, -4 }, { -56012, 10, -4 }, { -51012, 10, -4 }, { -26359, 10, -4 }, { -51012, 10, -4 }, { -36012, 10, -4 }, { 3988, 10, -4 }, { -5666, 10, -4 }, { -56012, 10, -4 }, { -41012, 10, -4 }, { -2122, 10, -3 }, { -66012, 10, -4 }, { -51012, 10, -4 }, { -10804, 10, -4 }, { 8988, 10, -4 }, { 8988, 10, -4 }, { 23988, 10, -4 }, { 18988, 10, -4 }, { 18988, 10, -4 }, { 33988, 10, -4 }, { 48988, 10, -4 }, { 53988, 10, -4 }, { 4992, 10, -3 }, { 57352, 10, -4 }, { 66012, 10, -4 }, { -34936, 10, -4 }, { -41838, 10, -4 }, { -11838, 10, -4 }, { -4936, 10, -4 }, { -59112, 10, -4 }, { -32558, 10, -4 }, { -54112, 10, -4 }, { -29812, 10, -4 }, { 534, 10, -4 }, { -62212, 10, -4 }, { -37912, 10, -4 }, { -24341, 10, -4 }, { -66012, 10, -4 }, { -72212, 10, -4 }, { -66012, 10, -4 }, { -56382, 10, -4 }, { -47912, 10, -4 }, { -45643, 10, -4 }, { -7683, 10, -4 }, { 5888, 10, -4 }, { 5888, 10, -4 }, { 22088, 10, -4 }, { 22088, 10, -4 }, { 35888, 10, -4 }, { 54814, 10, -4 }, { 47911, 10, -4 }, { 43856, 10, -4 }, { 56704, 10, -4 }, { 71676, 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 }, aid1 { 4, 4, 5, 5, 6, 6, 9, 9, 10, 10, 12, 12, 16, 16, 17, 18, 19, 20, 20, 21, 24, 28, 29, 30, 30, 35, 36, 37 }, aid2 { 35, 38, 9, 11, 11, 14, 10, 17, 14, 21, 18, 19, 22, 23, 24, 22, 23, 28, 29, 27, 27, 31, 32, 31, 32, 36, 37, 38 } } } } } }, 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 { 831, 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 8 }, { 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 '00000371E07B38000000000000000000000000000001200000003C60 C1000000000000B1D400001E00100000000D0CE1980633C483C004408802AD52D0008208002522 000888818E6CC88E263AC4F5BB8739A8ECC733D8E9E79899C28EC0000000000200008000000000 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-(2-furylmethyl)-4-[[1-[(4-isopropylphenyl)methyl]-2,4-di oxo-quinazolin-3-yl]methyl]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-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]-3-quinazolin yl]methyl]-N-(2-furanylmethyl)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-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]quinazolin-3- yl]methyl]-N-(furan-2-ylmethyl)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-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]quinazolin-3- yl]methyl]-N-(furan-2-ylmethyl)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-[[2,4-bis(oxidanylidene)-1-[(4-propan-2-ylphenyl)methyl] quinazolin-3-yl]methyl]-N-(furan-2-ylmethyl)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-(2-furfuryl)-4-[[1-(4-isopropylbenzyl)-2,4-diketo-quinaz olin-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/C31H29N3O4/c1-21(2)24-13-9-22(10-14-24)19-33-28-8 -4-3-7-27(28)30(36)34(31(33)37)20-23-11-15-25(16-12-23)29(35)32-18-26-6-5-17-3 8-26/h3-17,21H,18-20H2,1-2H3,(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 "GFSMWNAPPVMDQJ-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 { 48, 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 "507.21580641" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H29N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "507.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4) C(=O)NCC5=CC=CO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4) C(=O)NCC5=CC=CO5" }, { 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 { 829, 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 "507.21580641" } }, count { heavy-atom 38, 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 } } }