PC-Compounds ::= { { id { id cid 15989139 }, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 37 }, aid2 { 11, 16, 33, 36, 37, 8, 10, 11, 11, 15, 16, 33, 34, 65, 9, 38, 39, 13, 14, 12, 17, 16, 22, 18, 23, 19, 24, 20, 40, 41, 25, 42, 21, 43, 21, 44, 27, 28, 29, 26, 45, 46, 47, 48, 49, 50, 51, 26, 52, 53, 31, 54, 32, 55, 56, 57, 58, 31, 32, 33, 59, 60, 35, 61, 62, 36, 63, 64, 66, 67, 68, 69, 70 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, { 55321, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 4324, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 49668, 10, -4 }, { 33391, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 46248, 10, -4 }, { 29971, 10, -4 }, { 63981, 10, -4 }, { 36399, 10, -4 }, { 29061, 10, -4 }, { 59517, 10, -4 }, { 26964, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 32979, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 5117, 10, -3 }, { 40555, 10, -4 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 29132, 10, -4 }, { 50233, 10, -4 }, { 23865, 10, -4 }, { 29132, 10, -4 }, { 60594, 10, -4 }, { 65623, 10, -4 }, { 5844, 10, -3 }, { 31714, 10, -4 }, { 22979, 10, -4 }, { 22215, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 27153, 10, -4 }, { 30859, 10, -4 }, { 38805, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 70521, 10, -4 }, { 66535, 10, -4 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 7801, 10, -3 }, { 79181, 10, -4 }, { 75196, 10, -4 }, { 96162, 10, -4 }, { 89962, 10, -4 }, { 83762, 10, -4 } }, y { { -28706, 10, -4 }, { 1294, 10, -4 }, { 36294, 10, -4 }, { 66294, 10, -4 }, { -28706, 10, -4 }, { -13706, 10, -4 }, { 36294, 10, -4 }, { -38706, 10, -4 }, { -48103, 10, -4 }, { -23706, 10, -4 }, { -23706, 10, -4 }, { -13706, 10, -4 }, { -55764, 10, -4 }, { -49839, 10, -4 }, { -8706, 10, -4 }, { -8706, 10, -4 }, { -29053, 10, -4 }, { -6516, 10, -3 }, { -59236, 10, -4 }, { 1294, 10, -4 }, { -66897, 10, -4 }, { -836, 10, -3 }, { -54027, 10, -4 }, { -42179, 10, -4 }, { -23914, 10, -4 }, { -13498, 10, -4 }, { 6294, 10, -4 }, { 6294, 10, -4 }, { -76294, 10, -4 }, { 21294, 10, -4 }, { 16294, 10, -4 }, { 16294, 10, -4 }, { 31294, 10, -4 }, { 46294, 10, -4 }, { 51294, 10, -4 }, { 61294, 10, -4 }, { 76294, 10, -4 }, { -42961, 10, -4 }, { -3763, 10, -3 }, { -14532, 10, -4 }, { -763, 10, -3 }, { -35252, 10, -4 }, { -6991, 10, -3 }, { -60313, 10, -4 }, { -216, 10, -3 }, { -60132, 10, -4 }, { -5295, 10, -3 }, { -47921, 10, -4 }, { -38194, 10, -4 }, { -3743, 10, -3 }, { -46165, 10, -4 }, { -27035, 10, -4 }, { -10377, 10, -4 }, { 3194, 10, -4 }, { 3194, 10, -4 }, { -74173, 10, -4 }, { -8212, 10, -3 }, { -78414, 10, -4 }, { 19394, 10, -4 }, { 19394, 10, -4 }, { 5212, 10, -3 }, { 45217, 10, -4 }, { 45468, 10, -4 }, { 5237, 10, -3 }, { 33194, 10, -4 }, { 6712, 10, -3 }, { 60217, 10, -4 }, { 76294, 10, -4 }, { 82494, 10, -4 }, { 76294, 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, 12, 12, 13, 14, 17, 18, 19, 20, 20, 22, 25, 27, 28, 30, 30 }, aid2 { 10, 11, 11, 16, 13, 14, 12, 17, 16, 22, 18, 19, 25, 21, 21, 27, 28, 26, 26, 31, 32, 31, 32 } } } } } }, 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 { 784, 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 9 }, { 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 '00000371F07B38000000000000000000000000000000000000003C60 C1000000000000B15000001E00100000000C08E1980633C083C004008802255250008200002502 000888810864C888203AC0D5918421886A9722C8C9E71888C08EC0000200001200008000040000 240000000000000000'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-[[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin- 3-yl]methyl]-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-[[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]-3-quinazol inyl]methyl]-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-[[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin- 3-yl]methyl]-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-[[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin- 3-yl]methyl]-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-[[2,4-bis(oxidanylidene)-1-[(2,4,6-trimethylphenyl)methy l]quinazolin-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-[[2,4-diketo-1-(2,4,6-trimethylbenzyl)quinazolin-3-yl]me thyl]-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/C30H33N3O4/c1-20-16-21(2)26(22(3)17-20)19-32-27-9 -6-5-8-25(27)29(35)33(30(32)36)18-23-10-12-24(13-11-23)28(34)31-14-7-15-37-4/h 5-6,8-13,16-17H,7,14-15,18-19H2,1-4H3,(H,31,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ONDPCDUDKLBANR-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 { 44, 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 "499.24710654" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H33N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "499.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C(C(=C1)C)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4) C(=O)NCCCOC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C(C(=C1)C)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4) C(=O)NCCCOC)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "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 } } }