PC-Compounds ::= { { id { id cid 60579211 }, 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 }, 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, 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, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 20, 24, 9, 9, 10, 11, 14, 12, 13, 15, 16, 19, 40, 16, 24, 17, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 16, 37, 38, 17, 18, 20, 21, 39, 22, 25, 23, 23, 41, 24, 26, 42, 27, 43, 28, 44, 28, 45, 46 }, 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, double, single, single, double, double, single, single, single, double, 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 }, conformers { { x { { 124603, 10, -4 }, { 4666, 10, -3 }, { 115942, 10, -4 }, { 98622, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 107282, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 55321, 10, -4 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 38, 10, -1 }, { 115942, 10, -4 }, { 107282, 10, -4 }, { 38, 10, -1 }, { 115942, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 77316, 10, -4 }, { 85287, 10, -4 }, { 70521, 10, -4 }, { 66535, 10, -4 }, { 92082, 10, -4 }, { 96067, 10, -4 }, { 85287, 10, -4 }, { 77316, 10, -4 }, { 59996, 10, -4 }, { 67966, 10, -4 }, { 93252, 10, -4 }, { 4666, 10, -3 }, { 107282, 10, -4 }, { 121312, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { 6, 10, -2 }, { 156, 10, -2 }, { -144, 10, -2 }, { -144, 10, -2 }, { -94, 10, -2 }, { 6, 10, -2 }, { -144, 10, -2 }, { 6, 10, -2 }, { -94, 10, -2 }, { -144, 10, -2 }, { 6, 10, -2 }, { -94, 10, -2 }, { 56, 10, -2 }, { -144, 10, -2 }, { 56, 10, -2 }, { -94, 10, -2 }, { 6, 10, -2 }, { 156, 10, -2 }, { -94, 10, -2 }, { 56, 10, -2 }, { 206, 10, -2 }, { 6, 10, -2 }, { 156, 10, -2 }, { 56, 10, -2 }, { -14747, 10, -4 }, { 5947, 10, -4 }, { -9608, 10, -4 }, { 808, 10, -4 }, { -1915, 10, -3 }, { -1915, 10, -3 }, { 6426, 10, -4 }, { -477, 10, -4 }, { -15226, 10, -4 }, { -8323, 10, -4 }, { 1035, 10, -3 }, { 1035, 10, -3 }, { -1915, 10, -3 }, { -1915, 10, -3 }, { 187, 10, -2 }, { -206, 10, -2 }, { 268, 10, -2 }, { 187, 10, -2 }, { -20946, 10, -4 }, { 12146, 10, -4 }, { -12729, 10, -4 }, { 3929, 10, -4 } }, style { annotation { 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, 19, 20, 21, 22, 22, 25, 26, 27 }, aid2 { 16, 19, 16, 24, 17, 18, 20, 21, 22, 25, 23, 23, 24, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 632, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB1000000000000000000000000000000000000003C60 81000000000000814000001F00140000000C08C1980C31C083D04000A902277277008200012502 002988011874CA08603AC0DD91942188609080C8C9C71888008E00000000000200200000000000 040040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[4-(3-fluoro-2-nitro-phenyl)piperazin-1-yl]methyl]-1H-q uinazolin-4-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[4-(3-fluoro-2-nitrophenyl)-1-piperazinyl]methyl]-1H-qu inazolin-4-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-1H -quinazolin-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-1H-qu inazolin-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[4-(3-fluoranyl-2-nitro-phenyl)piperazin-1-yl]methyl]-1 H-quinazolin-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[4-(3-fluoro-2-nitro-phenyl)piperazino]methyl]-1H-quina zolin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H18FN5O3/c20-14-5-3-7-16(18(14)25(27)28)24-10- 8-23(9-11-24)12-17-21-15-6-2-1-4-13(15)19(26)22-17/h1-7H,8-12H2,(H,21,22,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MRWFMTATAPCJCH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 23, 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 "383.13936762" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H18FN5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "383.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CN(CCN1CC2=NC(=O)C3=CC=CC=C3N2)C4=C(C(=CC=C4)F)[N+](=O)[ O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CN(CCN1CC2=NC(=O)C3=CC=CC=C3N2)C4=C(C(=CC=C4)F)[N+](=O)[ O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 938, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "383.13936762" } }, count { heavy-atom 28, 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 } } }