PC-Compounds ::= { { id { id cid 15998125 }, 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 }, element { f, 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, h, 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, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 31, 32, 32, 33, 33, 34 }, aid2 { 28, 19, 9, 9, 10, 11, 14, 12, 13, 15, 16, 19, 22, 16, 20, 30, 12, 35, 36, 13, 37, 38, 39, 40, 41, 42, 16, 43, 44, 17, 18, 23, 45, 24, 46, 21, 21, 26, 25, 28, 29, 27, 47, 27, 48, 30, 49, 31, 50, 51, 32, 33, 52, 31, 53, 34, 54, 34, 55, 56 }, order { single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, double, single, double, single, single, double, 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, 55, 56 }, conformers { { x { { 72641, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 2868, 10, -3 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 92082, 10, -4 }, { 96067, 10, -4 }, { 66535, 10, -4 }, { 7052, 10, -3 }, { 96067, 10, -4 }, { 92082, 10, -4 }, { 7052, 10, -3 }, { 66535, 10, -4 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 95331, 10, -4 }, { 67272, 10, -4 }, { 95331, 10, -4 }, { 67272, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 31963, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 }, { 103991, 10, -4 } }, y { { -475, 10, -2 }, { -425, 10, -2 }, { -27775, 10, -4 }, { -42741, 10, -4 }, { -25, 10, -2 }, { 175, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { -32742, 10, -4 }, { 25, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { -32847, 10, -4 }, { -12153, 10, -4 }, { 475, 10, -2 }, { -425, 10, -2 }, { -275, 10, -2 }, { -27708, 10, -4 }, { -17292, 10, -4 }, { -475, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -3326, 10, -4 }, { 3577, 10, -4 }, { 3577, 10, -4 }, { -3326, 10, -4 }, { 11423, 10, -4 }, { 18326, 10, -4 }, { 18326, 10, -4 }, { 11423, 10, -4 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { 294, 10, -2 }, { 294, 10, -2 }, { 456, 10, -2 }, { 456, 10, -2 }, { -39046, 10, -4 }, { -5954, 10, -4 }, { 537, 10, -2 }, { -213, 10, -2 }, { -14171, 10, -4 }, { -537, 10, -2 }, { -294, 10, -2 }, { -456, 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 { 7, 7, 8, 8, 15, 15, 17, 18, 19, 20, 20, 21, 22, 22, 23, 24, 25, 26, 28, 29, 30, 32, 33 }, aid2 { 16, 19, 16, 20, 17, 18, 23, 24, 21, 21, 26, 25, 28, 29, 27, 27, 30, 31, 32, 33, 31, 34, 34 } } } } } }, 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 { 775, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { 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 4 }, { 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 '00000371E07BB1000000000000000000000000000000000000003C60 C1020000000000815000001F00040000000C08C1980C31C083104000A902277277008200012502 002988011864CA08603AC0DD91942188608400C8C9C71C88008E00008040000200000001008000 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 "3-(2-fluorophenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)meth yl]quinazolin-4-one" }, { 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 "3-(2-fluorophenyl)-6-nitro-2-[(4-phenyl-1-piperazinyl)meth yl]-4-quinazolinone" }, { 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 "3-(2-fluorophenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)meth yl]quinazolin-4-one" }, { 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 "3-(2-fluorophenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)meth yl]quinazolin-4-one" }, { 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 "3-(2-fluorophenyl)-6-nitro-2-[(4-phenylpiperazin-1-yl)meth yl]quinazolin-4-one" }, { 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 "3-(2-fluorophenyl)-6-nitro-2-[(4-phenylpiperazino)methyl]q uinazolin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H22FN5O3/c26-21-8-4-5-9-23(21)30-24(27-22-11-1 0-19(31(33)34)16-20(22)25(30)32)17-28-12-14-29(15-13-28)18-6-2-1-3-7-18/h1-11, 16H,12-15,17H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RPKUIZKHTWKDRL-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "459.17066774" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H22FN5O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "459.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CC2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2C4=CC=CC=C 4F)C5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CC2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2C4=CC=CC=C 4F)C5=CC=CC=C5" }, { 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 { 85, 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 "459.17066774" } }, 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 } } }