PC-Compounds ::= { { id { id cid 53301897 }, 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, 8, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 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 }, aid2 { 11, 14, 31, 35, 36, 9, 11, 12, 8, 11, 14, 31, 32, 59, 13, 37, 38, 10, 17, 14, 18, 16, 39, 40, 15, 41, 42, 21, 22, 23, 24, 19, 43, 20, 44, 20, 45, 46, 26, 47, 27, 48, 28, 49, 29, 50, 26, 27, 31, 51, 52, 30, 53, 30, 54, 34, 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, single, single, single, double, single, double, single, single, single, 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, 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 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 98622, 10, -4 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 81301, 10, -4 }, { 115942, 10, -4 }, { 124603, 10, -4 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 6186, 10, -3 }, { 57875, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 81301, 10, -4 }, { 67272, 10, -4 }, { 49951, 10, -4 }, { 63981, 10, -4 }, { 95331, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 7801, 10, -3 }, { 109403, 10, -4 }, { 113388, 10, -4 }, { 105162, 10, -4 }, { 101176, 10, -4 }, { 93252, 10, -4 }, { 78201, 10, -4 }, { 86671, 10, -4 }, { 84401, 10, -4 }, { 118063, 10, -4 }, { 122048, 10, -4 }, { 127703, 10, -4 }, { 129972, 10, -4 }, { 121503, 10, -4 } }, y { { -325, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 575, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -425, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -475, 10, -2 }, { -32847, 10, -4 }, { -12153, 10, -4 }, { -27708, 10, -4 }, { -17292, 10, -4 }, { -25, 10, -2 }, { 125, 10, -2 }, { -575, 10, -2 }, { -425, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { -625, 10, -2 }, { -475, 10, -2 }, { -575, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 425, 10, -2 }, { -625, 10, -2 }, { 475, 10, -2 }, { 625, 10, -2 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { -41423, 10, -4 }, { -48326, 10, -4 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { -39046, 10, -4 }, { -5954, 10, -4 }, { -30829, 10, -4 }, { -14171, 10, -4 }, { -87, 10, -2 }, { 156, 10, -2 }, { -606, 10, -2 }, { -363, 10, -2 }, { -6, 10, -2 }, { 237, 10, -2 }, { -687, 10, -2 }, { -444, 10, -2 }, { 26674, 10, -4 }, { 33577, 10, -4 }, { 48326, 10, -4 }, { 41423, 10, -4 }, { 306, 10, -2 }, { -67869, 10, -4 }, { -656, 10, -2 }, { -57131, 10, -4 }, { 41674, 10, -4 }, { 48577, 10, -4 }, { 57131, 10, -4 }, { 656, 10, -2 }, { 67869, 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, 9, 9, 10, 10, 15, 15, 16, 16, 17, 18, 19, 21, 22, 23, 24, 25, 25, 28, 29 }, aid2 { 9, 11, 11, 14, 10, 17, 14, 18, 21, 22, 23, 24, 19, 20, 20, 26, 27, 28, 29, 26, 27, 30, 30 } } } } } }, 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 { 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 "2021.05.07" }, 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 '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 "2021.05.07" }, value sval "4-[2-[2,4-dioxo-1-(p-tolylmethyl)quinazolin-3-yl]ethyl]-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 "2021.05.07" }, value sval "N-(3-methoxypropyl)-4-[2-[1-[(4-methylphenyl)methyl]-2,4-d ioxo-3-quinazolinyl]ethyl]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-(3-methoxypropyl)-4-[2-[1-[(4-methylphenyl)methyl ]-2,4-dioxoquinazolin-3-yl]ethyl]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-(3-methoxypropyl)-4-[2-[1-[(4-methylphenyl)methyl]-2,4-d ioxoquinazolin-3-yl]ethyl]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 "N-(3-methoxypropyl)-4-[2-[1-[(4-methylphenyl)methyl]-2,4-b is(oxidanylidene)quinazolin-3-yl]ethyl]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-[2,4-diketo-1-(4-methylbenzyl)quinazolin-3-yl]ethyl]- N-(3-methoxypropyl)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/C29H31N3O4/c1-21-8-10-23(11-9-21)20-32-26-7-4-3-6 -25(26)28(34)31(29(32)35)18-16-22-12-14-24(15-13-22)27(33)30-17-5-19-36-2/h3-4 ,6-15H,5,16-20H2,1-2H3,(H,30,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WVNOXBFFTOVGCY-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 { 41, 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 "485.23145648" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H31N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "485.6" }, { 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)CCC4=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 "2021.05.07" }, value sval "CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CCC4=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 "2021.05.07" }, 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 "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 } } }