PC-Compounds ::= { { id { id cid 51051579 }, 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 }, element { o, o, o, o, o, n, 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, 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, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 26, 27, 27, 28, 28, 28, 30, 31, 31, 31, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 13, 15, 8, 30, 32, 34, 29, 10, 13, 14, 12, 13, 15, 19, 28, 29, 52, 11, 17, 15, 18, 16, 35, 36, 19, 37, 38, 20, 21, 22, 39, 23, 40, 27, 25, 41, 26, 42, 23, 43, 44, 25, 26, 29, 45, 46, 30, 47, 31, 48, 49, 33, 32, 50, 51, 53, 54, 55, 56, 57, 58, 59, 60 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 63981, 10, -4 }, { 4666, 10, -3 }, { 66147, 10, -4 }, { 89962, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 56366, 10, -4 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 64456, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 71147, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 81093, 10, -4 }, { 89962, 10, -4 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 65745, 10, -4 }, { 70521, 10, -4 }, { 66535, 10, -4 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 7801, 10, -3 }, { 79181, 10, -4 }, { 75196, 10, -4 }, { 81741, 10, -4 }, { 87259, 10, -4 }, { 80444, 10, -4 }, { 96162, 10, -4 }, { 89962, 10, -4 }, { 83762, 10, -4 } }, y { { -38988, 10, -4 }, { -8988, 10, -4 }, { -66012, 10, -4 }, { 56012, 10, -4 }, { 26012, 10, -4 }, { -38988, 10, -4 }, { -23988, 10, -4 }, { -63933, 10, -4 }, { 26012, 10, -4 }, { -33988, 10, -4 }, { -23988, 10, -4 }, { -18988, 10, -4 }, { -33988, 10, -4 }, { -48988, 10, -4 }, { -18988, 10, -4 }, { -8988, 10, -4 }, { -39334, 10, -4 }, { -18641, 10, -4 }, { -53988, 10, -4 }, { -3988, 10, -4 }, { -3988, 10, -4 }, { -34196, 10, -4 }, { -2378, 10, -3 }, { 11012, 10, -4 }, { 6012, 10, -4 }, { 6012, 10, -4 }, { -4992, 10, -3 }, { 36012, 10, -4 }, { 21012, 10, -4 }, { -57352, 10, -4 }, { 41012, 10, -4 }, { 51012, 10, -4 }, { -56307, 10, -4 }, { 66012, 10, -4 }, { -24814, 10, -4 }, { -17911, 10, -4 }, { -47911, 10, -4 }, { -54814, 10, -4 }, { -45534, 10, -4 }, { -12442, 10, -4 }, { -7088, 10, -4 }, { -7088, 10, -4 }, { -37317, 10, -4 }, { -20659, 10, -4 }, { 9112, 10, -4 }, { 9112, 10, -4 }, { -43856, 10, -4 }, { 41838, 10, -4 }, { 34936, 10, -4 }, { 35186, 10, -4 }, { 42089, 10, -4 }, { 22912, 10, -4 }, { 56838, 10, -4 }, { 49936, 10, -4 }, { -62473, 10, -4 }, { -55659, 10, -4 }, { -50141, 10, -4 }, { 66012, 10, -4 }, { 72212, 10, -4 }, { 66012, 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 }, aid1 { 3, 3, 6, 6, 7, 7, 8, 10, 10, 11, 11, 16, 16, 17, 18, 19, 20, 21, 22, 24, 24, 27 }, aid2 { 8, 30, 10, 13, 13, 15, 19, 11, 17, 15, 18, 20, 21, 22, 23, 27, 25, 26, 23, 25, 26, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 726, 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 6 }, { 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 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 "2021.05.07" }, value binary '00000371E07BB8000000000000000000000000000001600000003C60 80000000000000B1D000001E00140000000C0CE19E0633C493D00400A903A57252008200002522 002898A13E6CDA88663AC0D5939431886E973AC8C9E73C88008E40000000000200008000000000 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-(3-methoxypropyl)-4-[[1-[(5-methylisoxazol-3-yl)methyl]- 2,4-dioxo-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 "N-(3-methoxypropyl)-4-[[1-[(5-methyl-3-isoxazolyl)methyl]- 2,4-dioxo-3-quinazolinyl]methyl]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-[[1-[(5-methyl-1,2-oxazol-3-y l)methyl]-2,4-dioxoquinazolin-3-yl]methyl]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-[[1-[(5-methyl-1,2-oxazol-3-yl)methy l]-2,4-dioxoquinazolin-3-yl]methyl]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-[[1-[(5-methyl-1,2-oxazol-3-yl)methy l]-2,4-bis(oxidanylidene)quinazolin-3-yl]methyl]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-[(5-methylisoxazol-3-yl)methyl]quinazolin -3-yl]methyl]-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/C25H26N4O5/c1-17-14-20(27-34-17)16-28-22-7-4-3-6- 21(22)24(31)29(25(28)32)15-18-8-10-19(11-9-18)23(30)26-12-5-13-33-2/h3-4,6-11, 14H,5,12-13,15-16H2,1-2H3,(H,26,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZQAIBLVSGWTZRQ-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 { 22, 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 "462.19031994" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H26N4O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "462.5" }, { 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(=NO1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)N CCCOC" }, { 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(=NO1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)N CCCOC" }, { 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 { 105, 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 "462.19031994" } }, count { heavy-atom 34, 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 } } }