PC-Compounds ::= { { id { id cid 71521927 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 12, 12, 12, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33 }, aid2 { 13, 23, 9, 9, 10, 11, 13, 11, 15, 14, 23, 40, 23, 26, 46, 19, 14, 34, 35, 16, 13, 15, 17, 36, 37, 18, 21, 22, 19, 38, 20, 39, 20, 41, 24, 42, 25, 43, 27, 44, 27, 45, 28, 29, 47, 30, 31, 32, 48, 33, 49, 50, 51, 52, 33, 53, 54 }, order { double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 63981, 10, -4 }, { 81301, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 2868, 10, -3 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 5532, 10, -3 }, { 81301, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 107282, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 87407, 10, -4 }, { 83422, 10, -4 }, { 75195, 10, -4 }, { 79181, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 95331, 10, -4 }, { 31963, 10, -4 }, { 89962, 10, -4 }, { 75932, 10, -4 }, { 103991, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 }, { 103991, 10, -4 }, { 112651, 10, -4 }, { 84592, 10, -4 }, { 84401, 10, -4 }, { 75932, 10, -4 }, { 78201, 10, -4 }, { 112651, 10, -4 }, { 98622, 10, -4 } }, y { { 25, 10, -2 }, { -175, 10, -2 }, { 17225, 10, -4 }, { 2259, 10, -4 }, { 175, 10, -2 }, { 325, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { 12259, 10, -4 }, { 125, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { 12153, 10, -4 }, { 32847, 10, -4 }, { 17292, 10, -4 }, { 27708, 10, -4 }, { 275, 10, -2 }, { 425, 10, -2 }, { -125, 10, -2 }, { 325, 10, -2 }, { 475, 10, -2 }, { -275, 10, -2 }, { 425, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -275, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { 11423, 10, -4 }, { 18326, 10, -4 }, { 3577, 10, -4 }, { -3326, 10, -4 }, { 5954, 10, -4 }, { 39046, 10, -4 }, { 6, 10, -2 }, { 30829, 10, -4 }, { 213, 10, -2 }, { 456, 10, -2 }, { 294, 10, -2 }, { 537, 10, -2 }, { -144, 10, -2 }, { 456, 10, -2 }, { -294, 10, -2 }, { -456, 10, -2 }, { -22131, 10, -4 }, { -244, 10, -2 }, { -32869, 10, -4 }, { -456, 10, -2 }, { -537, 10, -2 } }, 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, 12, 12, 12, 15, 16, 16, 17, 18, 19, 21, 22, 24, 25, 26, 26, 28, 29, 30, 32 }, aid2 { 11, 13, 11, 15, 13, 15, 17, 18, 21, 22, 19, 20, 20, 24, 25, 27, 27, 28, 29, 30, 32, 33, 33 } } } } } }, 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 { 76, 10, 1 } }, { 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 5 }, { 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 2 }, { 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 5 }, { 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 '00000371E07BB8000000000000000000000000000000000000003060 C1000000000000815000001E00140000000C08C1980433C083D04000A902277277008200012502 002988812864DA8860BAC0DD91942188689602C8C9E71C88008E00008040000200000001008000 040000000000000000'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 "1-[2-(6-nitro-4-oxo-2-phenyl-quinazolin-3-yl)ethyl]-3-(o-t olyl)urea" }, { 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 "1-(2-methylphenyl)-3-[2-(6-nitro-4-oxo-2-phenyl-3-quinazol inyl)ethyl]urea" }, { 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 "1-(2-methylphenyl)-3-[2-(6-nitro-4-oxo-2-phenylquinazolin- 3-yl)ethyl]urea" }, { 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 "1-(2-methylphenyl)-3-[2-(6-nitro-4-oxo-2-phenylquinazolin- 3-yl)ethyl]urea" }, { 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 "1-(2-methylphenyl)-3-[2-(6-nitro-4-oxidanylidene-2-phenyl- quinazolin-3-yl)ethyl]urea" }, { 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 "1-[2-(4-keto-6-nitro-2-phenyl-quinazolin-3-yl)ethyl]-3-(o- tolyl)urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H21N5O4/c1-16-7-5-6-10-20(16)27-24(31)25-13-14 -28-22(17-8-3-2-4-9-17)26-21-12-11-18(29(32)33)15-19(21)23(28)30/h2-12,15H,13- 14H2,1H3,(H2,25,27,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IXKVCWHEEGAQHW-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 { 34, 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 "443.15935417" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H21N5O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "443.5" }, { 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=CC=C1NC(=O)NCCN2C(=NC3=C(C2=O)C=C(C=C3)[N+](=O)[O-] )C4=CC=CC=C4" }, { 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=CC=C1NC(=O)NCCN2C(=NC3=C(C2=O)C=C(C=C3)[N+](=O)[O-] )C4=CC=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 12, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "443.15935417" } }, count { heavy-atom 33, 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 } } }