PC-Compounds ::= { { id { id cid 70679547 }, 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 }, element { f, f, f, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 14, 14, 15, 16, 16, 18, 18, 19, 19, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 20, 20, 20, 15, 17, 10, 13, 28, 13, 33, 34, 17, 37, 38, 10, 11, 12, 15, 14, 16, 13, 17, 18, 20, 19, 21, 29, 22, 30, 23, 24, 22, 31, 32, 25, 35, 26, 36, 27, 39, 27, 40, 41 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 67207, 10, -4 }, { 3312, 10, -3 }, { 65685, 10, -4 }, { 55979, 10, -4 }, { 36721, 10, -4 }, { 5366, 10, -3 }, { 63606, 10, -4 }, { 4866, 10, -3 }, { 49593, 10, -4 }, { 57024, 10, -4 }, { 4, 10, 0 }, { 70297, 10, -4 }, { 5732, 10, -3 }, { 39811, 10, -4 }, { 4, 10, 0 }, { 80078, 10, -4 }, { 3, 10, 0 }, { 5732, 10, -3 }, { 4866, 10, -3 }, { 83168, 10, -4 }, { 8677, 10, -3 }, { 9295, 10, -3 }, { 96551, 10, -4 }, { 99641, 10, -4 }, { 71349, 10, -4 }, { 6269, 10, -3 }, { 34631, 10, -4 }, { 6269, 10, -3 }, { 4866, 10, -3 }, { 60995, 10, -4 }, { 50315, 10, -4 }, { 7902, 10, -3 }, { 84854, 10, -4 }, { 30657, 10, -4 }, { 4087, 10, -3 }, { 94866, 10, -4 }, { 1007, 10, -2 }, { 105706, 10, -4 } }, y { { -14038, 10, -4 }, { -24038, 10, -4 }, { -4038, 10, -4 }, { -16275, 10, -4 }, { 3405, 10, -4 }, { 10449, 10, -4 }, { 25394, 10, -4 }, { 20347, 10, -4 }, { -378, 10, -4 }, { 667, 10, -4 }, { -9038, 10, -4 }, { 8757, 10, -4 }, { 15449, 10, -4 }, { -14038, 10, -4 }, { -6764, 10, -4 }, { -14038, 10, -4 }, { 10837, 10, -4 }, { -24038, 10, -4 }, { -4685, 10, -4 }, { -14038, 10, -4 }, { -24038, 10, -4 }, { -29038, 10, -4 }, { 4826, 10, -4 }, { -12116, 10, -4 }, { 6905, 10, -4 }, { -10037, 10, -4 }, { -527, 10, -4 }, { 1297, 10, -3 }, { -10938, 10, -4 }, { -27138, 10, -4 }, { -27138, 10, -4 }, { -35238, 10, -4 }, { 29038, 10, -4 }, { 27916, 10, -4 }, { 9433, 10, -4 }, { -18013, 10, -4 }, { 21636, 10, -4 }, { 24955, 10, -4 }, { 12801, 10, -4 }, { -14645, 10, -4 }, { 762, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 9, 9, 11, 11, 12, 14, 16, 18, 19, 19, 21, 23, 24, 25, 26 }, aid2 { 10, 13, 10, 12, 14, 16, 13, 18, 21, 22, 23, 24, 22, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 563, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371C07B31800000000000000000000000000001600000003060 0000000000000001D000001F00100000000C0C819E1031B092C99000A803A7727400828029A700 20089921A044D888207AC0D5B1842188608002C8C9E71C8BC0AE80000000001000000000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-amino-5-benzoyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole -3-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-amino-5-benzoyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole -3-carboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-amino-5-benzoyl-4-[2-(trifluoromethyl)phenyl]-1H- pyrrole-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-amino-5-benzoyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole -3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-azanyl-5-(phenylcarbonyl)-4-[2-(trifluoromethyl)phenyl]- 1H-pyrrole-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-amino-5-benzoyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole -3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H14F3N3O2/c20-19(21,22)12-9-5-4-8-11(12)13-14( 18(24)27)17(23)25-15(13)16(26)10-6-2-1-3-7-10/h1-9,25H,23H2,(H2,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JDTZKRBDBPOXII-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "373.10381118" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H14F3N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "373.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C(=O)C2=C(C(=C(N2)N)C(=O)N)C3=CC=CC=C3C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C(=O)C2=C(C(=C(N2)N)C(=O)N)C3=CC=CC=C3C(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 "2021.05.07" }, value fval { 102, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "373.10381118" } }, count { heavy-atom 27, 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 } } }