PC-Compounds ::= { { id { id cid 51051587 }, 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 }, element { o, o, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 30, 31, 31, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 37 }, aid2 { 14, 16, 9, 10, 33, 36, 37, 11, 12, 14, 14, 15, 16, 33, 34, 57, 28, 32, 13, 19, 17, 38, 39, 16, 20, 18, 40, 41, 22, 26, 24, 25, 21, 42, 23, 43, 23, 44, 28, 45, 46, 29, 47, 30, 48, 31, 49, 29, 30, 33, 32, 50, 51, 32, 52, 35, 53, 54, 36, 55, 56, 58, 59, 60, 61, 62 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 63981, 10, -4 }, { 4666, 10, -3 }, { 7596, 10, -3 }, { 55321, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 66073, 10, -4 }, { 80011, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 49951, 10, -4 }, { 14643, 10, -4 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 63981, 10, -4 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 7801, 10, -3 }, { 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 { { -32126, 10, -4 }, { -2126, 10, -4 }, { -72874, 10, -4 }, { 32874, 10, -4 }, { 62874, 10, -4 }, { -32126, 10, -4 }, { -17126, 10, -4 }, { 32874, 10, -4 }, { -71844, 10, -4 }, { -63796, 10, -4 }, { -27126, 10, -4 }, { -42126, 10, -4 }, { -17126, 10, -4 }, { -27126, 10, -4 }, { -12126, 10, -4 }, { -12126, 10, -4 }, { -47126, 10, -4 }, { -2126, 10, -4 }, { -32472, 10, -4 }, { -11779, 10, -4 }, { -27334, 10, -4 }, { -57126, 10, -4 }, { -16918, 10, -4 }, { 2874, 10, -4 }, { 2874, 10, -4 }, { -42126, 10, -4 }, { 17874, 10, -4 }, { -62126, 10, -4 }, { 12874, 10, -4 }, { 12874, 10, -4 }, { -47126, 10, -4 }, { -57126, 10, -4 }, { 27874, 10, -4 }, { 42874, 10, -4 }, { 47874, 10, -4 }, { 57874, 10, -4 }, { 72874, 10, -4 }, { -41049, 10, -4 }, { -47952, 10, -4 }, { -17952, 10, -4 }, { -11049, 10, -4 }, { -38672, 10, -4 }, { -5579, 10, -4 }, { -30455, 10, -4 }, { -60226, 10, -4 }, { -13797, 10, -4 }, { -226, 10, -4 }, { -226, 10, -4 }, { -35926, 10, -4 }, { 15974, 10, -4 }, { 15974, 10, -4 }, { -44026, 10, -4 }, { 487, 10, -2 }, { 41798, 10, -4 }, { 42048, 10, -4 }, { 48951, 10, -4 }, { 29774, 10, -4 }, { 637, 10, -2 }, { 56798, 10, -4 }, { 72874, 10, -4 }, { 79074, 10, -4 }, { 72874, 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 }, aid1 { 3, 3, 6, 6, 7, 7, 9, 10, 11, 11, 13, 13, 17, 17, 18, 18, 19, 20, 21, 22, 24, 25, 26, 27, 27, 28, 31 }, aid2 { 9, 10, 11, 14, 14, 16, 28, 32, 13, 19, 16, 20, 22, 26, 24, 25, 21, 23, 23, 28, 29, 30, 31, 29, 30, 32, 32 } } } } } }, 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 { 819, 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 7 }, { 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 C1000000000058B1F400001E00140000000C08E19E0633C0B3D00400A903257252008200042512 002898A13874DA8860BAC0D5918421886A97A2C8C9E71888008E48000040000200209000008000 040040000000000000'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-[[1-(2,1,3-benzoxadiazol-5-ylmethyl)-2,4-dioxo-quinazoli n-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 "2021.05.07" }, value sval "4-[[1-(2,1,3-benzoxadiazol-5-ylmethyl)-2,4-dioxo-3-quinazo linyl]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 "2021.05.07" }, value sval "4-[[1-(2,1,3-benzoxadiazol-5-ylmethyl)-2,4-dioxoquinazolin -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 "2021.05.07" }, value sval "4-[[1-(2,1,3-benzoxadiazol-5-ylmethyl)-2,4-dioxoquinazolin -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 "2021.05.07" }, value sval "4-[[1-(2,1,3-benzoxadiazol-5-ylmethyl)-2,4-bis(oxidanylide ne)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 "2021.05.07" }, value sval "4-[[1-(benzofurazan-5-ylmethyl)-2,4-diketo-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/C27H25N5O5/c1-36-14-4-13-28-25(33)20-10-7-18(8-11 -20)16-32-26(34)21-5-2-3-6-24(21)31(27(32)35)17-19-9-12-22-23(15-19)30-37-29-2 2/h2-3,5-12,15H,4,13-14,16-17H2,1H3,(H,28,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HIWIFZUFFLJGEU-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 { 25, 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 "499.18556891" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H25N5O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "499.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCCNC(=O)C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(C2=O)CC4=CC5= NON=C5C=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCCNC(=O)C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(C2=O)CC4=CC5= NON=C5C=C4" }, { 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 { 118, 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 "499.18556891" } }, 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 } } }