PC-Compounds ::= { { id { id cid 40182969 }, 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, 57, 58 }, element { s, f, f, f, o, o, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 32, 32, 33 }, aid2 { 6, 7, 8, 24, 31, 31, 31, 17, 15, 16, 18, 19, 22, 17, 23, 51, 30, 33, 13, 14, 17, 34, 15, 35, 36, 16, 37, 38, 39, 40, 41, 42, 20, 43, 44, 21, 45, 46, 21, 47, 48, 49, 50, 23, 25, 26, 29, 30, 28, 52, 27, 53, 28, 31, 54, 32, 55, 56, 33, 57, 58 }, order { double, double, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, double, single, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 61808, 10, -4 }, { 79128, 10, -4 }, { 65468, 10, -4 }, { 75468, 10, -4 }, { 70468, 10, -4 }, { 71808, 10, -4 }, { 51808, 10, -4 }, { 61808, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 34782, 10, -4 }, { 26691, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 67177, 10, -4 }, { 47042, 10, -4 }, { 51027, 10, -4 }, { 72588, 10, -4 }, { 76574, 10, -4 }, { 51027, 10, -4 }, { 47042, 10, -4 }, { 76574, 10, -4 }, { 72588, 10, -4 }, { 40982, 10, -4 }, { 3543, 10, -3 }, { 21675, 10, -4 }, { 29791, 10, -4 }, { 26916, 10, -4 }, { 19336, 10, -4 }, { 14984, 10, -4 }, { 15851, 10, -4 }, { 47778, 10, -4 }, { 39118, 10, -4 }, { 67177, 10, -4 }, { 53147, 10, -4 }, { 75837, 10, -4 }, { 47778, 10, -4 }, { 75837, 10, -4 }, { 61808, 10, -4 } }, y { { 2683, 10, -3 }, { -5317, 10, -3 }, { -5683, 10, -3 }, { -3951, 10, -3 }, { -1817, 10, -3 }, { 2683, 10, -3 }, { 2683, 10, -3 }, { 1683, 10, -3 }, { -2817, 10, -3 }, { -1817, 10, -3 }, { 5183, 10, -3 }, { -317, 10, -3 }, { 183, 10, -3 }, { 183, 10, -3 }, { 1183, 10, -3 }, { 1183, 10, -3 }, { -1317, 10, -3 }, { -18225, 10, -4 }, { -32237, 10, -4 }, { -16146, 10, -4 }, { -24806, 10, -4 }, { -3317, 10, -3 }, { -2817, 10, -3 }, { 3683, 10, -3 }, { -4317, 10, -3 }, { -3317, 10, -3 }, { -4317, 10, -3 }, { -4817, 10, -3 }, { 4183, 10, -3 }, { 4183, 10, -3 }, { -4817, 10, -3 }, { 5183, 10, -3 }, { 5683, 10, -3 }, { -627, 10, -3 }, { 2907, 10, -4 }, { -3996, 10, -4 }, { -3996, 10, -4 }, { 2907, 10, -4 }, { 17656, 10, -4 }, { 10754, 10, -4 }, { 10754, 10, -4 }, { 17656, 10, -4 }, { -18225, 10, -4 }, { -12059, 10, -4 }, { -35882, 10, -4 }, { -37607, 10, -4 }, { -10249, 10, -4 }, { -13624, 10, -4 }, { -21162, 10, -4 }, { -29413, 10, -4 }, { -1507, 10, -3 }, { -4627, 10, -3 }, { -3007, 10, -3 }, { -5437, 10, -3 }, { 3873, 10, -3 }, { 3873, 10, -3 }, { 5493, 10, -3 }, { 6303, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 22, 22, 23, 24, 24, 25, 26, 27, 29, 32 }, aid2 { 30, 33, 23, 25, 26, 29, 30, 28, 27, 28, 32, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 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 "2021.05.07" }, value ival 9 }, { 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 1 }, { 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 5 }, { 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 '00000371E07BB1804000000000000000000000000001600000003C58 8000000000000001C000001F04104000000D08C1DA143CC193C81002A80235775470C280303102 2008D83D3874980860F2C09191942008609400C8C8071480000E08000040000000201000008000 000040000000000000'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 "1-(3-pyridylsulfonyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromet hyl)phenyl]piperidine-4-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 "1-(3-pyridinylsulfonyl)-N-[2-(1-pyrrolidinyl)-5-(trifluoro methyl)phenyl]-4-piperidinecarboxamide" }, { 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 "1-pyridin-3-ylsulfonyl-N-[2-pyrrolidin-1-yl-5-(trif luoromethyl)phenyl]piperidine-4-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 "1-pyridin-3-ylsulfonyl-N-[2-pyrrolidin-1-yl-5-(trifluorome thyl)phenyl]piperidine-4-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 "1-pyridin-3-ylsulfonyl-N-[2-pyrrolidin-1-yl-5-(trifluorome thyl)phenyl]piperidine-4-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 "1-(3-pyridylsulfonyl)-N-[2-pyrrolidino-5-(trifluoromethyl) phenyl]isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H25F3N4O3S/c23-22(24,25)17-5-6-20(28-10-1-2-11 -28)19(14-17)27-21(30)16-7-12-29(13-8-16)33(31,32)18-4-3-9-26-15-18/h3-6,9,14- 16H,1-2,7-8,10-13H2,(H,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FMNLLGOVOCLNJK-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 { 28, 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 "482.15994633" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H25F3N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "482.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(C1)C2=C(C=C(C=C2)C(F)(F)F)NC(=O)C3CCN(CC3)S(=O)(=O)C 4=CN=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(C1)C2=C(C=C(C=C2)C(F)(F)F)NC(=O)C3CCN(CC3)S(=O)(=O)C 4=CN=CC=C4" }, { 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 { 91, 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 "482.15994633" } }, count { heavy-atom 33, 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 } } }