PC-Compounds ::= { { id { id cid 52942123 }, 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 }, element { f, f, f, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 15, 15, 15, 22, 6, 9, 10, 11, 17, 22, 36, 21, 25, 12, 15, 13, 14, 12, 16, 31, 18, 32, 19, 33, 20, 21, 18, 19, 34, 35, 24, 37, 38, 23, 26, 27, 25, 39, 42, 28, 40, 29, 41, 30, 43, 30, 44, 45 }, order { single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 67392, 10, -4 }, { 73812, 10, -4 }, { 61212, 10, -4 }, { 2938, 10, -3 }, { 46701, 10, -4 }, { 38611, 10, -4 }, { 46701, 10, -4 }, { 34013, 10, -4 }, { 54791, 10, -4 }, { 46701, 10, -4 }, { 41701, 10, -4 }, { 51701, 10, -4 }, { 55361, 10, -4 }, { 38041, 10, -4 }, { 64302, 10, -4 }, { 35823, 10, -4 }, { 46701, 10, -4 }, { 55361, 10, -4 }, { 38041, 10, -4 }, { 25878, 10, -4 }, { 3989, 10, -3 }, { 38041, 10, -4 }, { 38041, 10, -4 }, { 2, 10, 0 }, { 24067, 10, -4 }, { 2938, 10, -3 }, { 46701, 10, -4 }, { 2938, 10, -3 }, { 46701, 10, -4 }, { 38041, 10, -4 }, { 55345, 10, -4 }, { 6073, 10, -3 }, { 32671, 10, -4 }, { 6073, 10, -3 }, { 32671, 10, -4 }, { 5207, 10, -3 }, { 23356, 10, -4 }, { 46056, 10, -4 }, { 13834, 10, -4 }, { 24011, 10, -4 }, { 5207, 10, -3 }, { 20423, 10, -4 }, { 24011, 10, -4 }, { 5207, 10, -3 }, { 38041, 10, -4 } }, y { { 29446, 10, -4 }, { 16845, 10, -4 }, { 10425, 10, -4 }, { -22852, 10, -4 }, { 17148, 10, -4 }, { 23026, 10, -4 }, { -22852, 10, -4 }, { 57852, 10, -4 }, { 23026, 10, -4 }, { 7148, 10, -4 }, { 32536, 10, -4 }, { 32536, 10, -4 }, { 2148, 10, -4 }, { 2148, 10, -4 }, { 19936, 10, -4 }, { 40626, 10, -4 }, { -12852, 10, -4 }, { -7852, 10, -4 }, { -7852, 10, -4 }, { 39581, 10, -4 }, { 49762, 10, -4 }, { -27852, 10, -4 }, { -37852, 10, -4 }, { 47671, 10, -4 }, { 56807, 10, -4 }, { -42852, 10, -4 }, { -42852, 10, -4 }, { -52852, 10, -4 }, { -52852, 10, -4 }, { -57852, 10, -4 }, { 37552, 10, -4 }, { 5248, 10, -4 }, { 5248, 10, -4 }, { -10952, 10, -4 }, { -10952, 10, -4 }, { -25952, 10, -4 }, { 33917, 10, -4 }, { 5041, 10, -3 }, { 47023, 10, -4 }, { -39752, 10, -4 }, { -39752, 10, -4 }, { 61823, 10, -4 }, { -55952, 10, -4 }, { -55952, 10, -4 }, { -64052, 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 }, aid1 { 5, 5, 6, 8, 8, 9, 10, 10, 11, 13, 14, 16, 16, 17, 17, 20, 23, 23, 24, 26, 27, 28, 29 }, aid2 { 6, 9, 11, 21, 25, 12, 13, 14, 12, 18, 19, 20, 21, 18, 19, 24, 26, 27, 25, 28, 29, 30, 30 } } } } } }, 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 { 573, 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 6 }, { 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 1 }, { 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 '00000371C07BA1800000000000000000000000000001600000003C60 8000000000000001F400001F00180000000C08C19E143CC092C81000AA03357754009284203502 2018D8213864D80820F2C0D5D184A508609C00C8C9871888808E00008000000000000001000000 000000000000000000'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 "N-[4-[3-(3-pyridyl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl ]benzamide" }, { 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 "N-[4-[3-(3-pyridinyl)-5-(trifluoromethyl)-1-pyrazolyl]phen yl]benzamide" }, { 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 "N-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-y l]phenyl]benzamide" }, { 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 "N-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pheny l]benzamide" }, { 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 "N-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pheny l]benzamide" }, { 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 "N-[4-[3-(3-pyridyl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl ]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H15F3N4O/c23-22(24,25)20-13-19(16-7-4-12-26-14 -16)28-29(20)18-10-8-17(9-11-18)27-21(30)15-5-2-1-3-6-15/h1-14H,(H,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RXAIRCMUTATKEJ-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 { 42, 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 "408.11979560" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H15F3N4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "408.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)N3C(=CC(=N3)C4=CN=CC=C4)C( F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)N3C(=CC(=N3)C4=CN=CC=C4)C( F)(F)F" }, { 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 { 598, 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 "408.11979560" } }, count { heavy-atom 30, 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 } } }