PC-Compounds ::= { { id { id cid 52586526 }, 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, 20, 21, 21, 22, 22, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 17, 24, 9, 9, 10, 11, 14, 12, 13, 15, 16, 19, 40, 16, 24, 23, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 16, 37, 38, 17, 18, 20, 21, 39, 22, 25, 23, 41, 23, 42, 24, 26, 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, single, double, 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 { { 107282, 10, -4 }, { 4666, 10, -3 }, { 124603, 10, -4 }, { 133263, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 124603, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 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 }, { 70521, 10, -4 }, { 66535, 10, -4 }, { 77316, 10, -4 }, { 85287, 10, -4 }, { 85287, 10, -4 }, { 77316, 10, -4 }, { 92082, 10, -4 }, { 96067, 10, -4 }, { 59996, 10, -4 }, { 67966, 10, -4 }, { 93252, 10, -4 }, { 4666, 10, -3 }, { 121312, 10, -4 }, { 107282, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { -144, 10, -2 }, { 106, 10, -2 }, { 256, 10, -2 }, { 106, 10, -2 }, { -144, 10, -2 }, { -44, 10, -2 }, { -194, 10, -2 }, { -44, 10, -2 }, { 156, 10, -2 }, { -44, 10, -2 }, { -194, 10, -2 }, { 6, 10, -2 }, { -144, 10, -2 }, { -194, 10, -2 }, { 6, 10, -2 }, { -144, 10, -2 }, { -44, 10, -2 }, { 106, 10, -2 }, { -144, 10, -2 }, { 6, 10, -2 }, { 156, 10, -2 }, { -44, 10, -2 }, { 106, 10, -2 }, { 6, 10, -2 }, { -19747, 10, -4 }, { 947, 10, -4 }, { -14608, 10, -4 }, { -4192, 10, -4 }, { 1426, 10, -4 }, { -5477, 10, -4 }, { -2415, 10, -3 }, { -2415, 10, -3 }, { 5349, 10, -4 }, { 5349, 10, -4 }, { -20226, 10, -4 }, { -13323, 10, -4 }, { -2415, 10, -3 }, { -2415, 10, -3 }, { 137, 10, -2 }, { -256, 10, -2 }, { -25, 10, -2 }, { 218, 10, -2 }, { -25946, 10, -4 }, { 7146, 10, -4 }, { -17729, 10, -4 }, { -1071, 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 "2011.04.04" }, 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 002988011864CA08603AC0DD91942188609000C8C9C71888008E00008000000200000001000000 040000000000000000'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-(2-fluoro-4-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-(2-fluoro-4-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-(2-fluoro-4-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-(2-fluoro-4-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-(2-fluoranyl-4-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-(2-fluoro-4-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/c20-15-11-13(25(27)28)5-6-17(15)24-9- 7-23(8-10-24)12-18-21-16-4-2-1-3-14(16)19(26)22-18/h1-6,11H,7-10,12H2,(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 "YEXRWYLDYRETIE-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=C(C=C4)[N+](=O)[O- ])F" }, { 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=C(C=C4)[N+](=O)[O- ])F" }, { 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 } } }