PC-Compounds ::= { { id { id cid 69798135 }, 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 }, element { f, f, f, o, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 25, 26, 27, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 24, 24, 24, 14, 14, 20, 43, 28, 31, 8, 9, 33, 34, 10, 35, 36, 11, 37, 38, 12, 39, 40, 12, 13, 14, 15, 16, 17, 41, 18, 42, 19, 44, 19, 45, 24, 21, 22, 25, 46, 26, 47, 25, 26, 27, 48, 49, 28, 50, 51, 29, 30, 52, 32, 53, 32, 54, 55 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 116603, 10, -4 }, { 106603, 10, -4 }, { 96602, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 121369, 10, -4 }, { 117383, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 117383, 10, -4 }, { 121369, 10, -4 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 120632, 10, -4 }, { 92573, 10, -4 }, { 80622, 10, -4 }, { 120632, 10, -4 }, { 92573, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -25, 10, -1 }, { -35, 10, -1 }, { -25, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 0, 10, 0 }, { 3, 10, 0 }, { 35, 10, -1 }, { 2, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { 15, 10, -1 }, { -0, 10, 0 }, { -0, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { -15, 10, -1 }, { 15, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { -25, 10, -1 }, { -0, 10, 0 }, { 15, 10, -1 }, { 0, 10, 0 }, { 5, 10, -1 }, { 15, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { 15, 10, -1 }, { 28923, 10, -4 }, { 35826, 10, -4 }, { 3975, 10, -3 }, { 3975, 10, -3 }, { 14174, 10, -4 }, { 21077, 10, -4 }, { 35826, 10, -4 }, { 28923, 10, -4 }, { 31, 10, -2 }, { 31, 10, -2 }, { 262, 10, -2 }, { -131, 10, -2 }, { -131, 10, -2 }, { 19, 10, -2 }, { 262, 10, -2 }, { -62, 10, -2 }, { 181, 10, -2 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { 181, 10, -2 }, { 262, 10, -2 }, { 19, 10, -2 }, { 181, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 13, 13, 15, 16, 17, 18, 20, 20, 21, 22, 23, 23, 28, 29, 30, 31 }, aid2 { 28, 31, 15, 16, 17, 18, 19, 19, 21, 22, 25, 26, 25, 26, 29, 30, 32, 32 } } } } } }, 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 { 659, 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 5 }, { 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 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 "2021.10.14" }, value binary '00000371E07B21800000000000000000000000000000000000003C60 8100000000000001D000001F00100000000C08C19E143CC092C81000A803357754008280203102 2008D8213864D80820F2C09191842008609400C8C9071888C08E48000000000000009000000000 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-(2-pyridylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl ]cyclohexene-1-carboxamide" }, { 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-(2-pyridinylmethyl)phenyl]-2-[4-(trifluoromethyl)phen yl]-1-cyclohexenecarboxamide" }, { 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-(pyridin-2-ylmethyl)phenyl]-2-[4-(trifluoromet hyl)phenyl]cyclohexene-1-carboxamide" }, { 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-(pyridin-2-ylmethyl)phenyl]-2-[4-(trifluoromethyl)phe nyl]cyclohexene-1-carboxamide" }, { 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-(pyridin-2-ylmethyl)phenyl]-2-[4-(trifluoromethyl)phe nyl]cyclohexene-1-carboxamide" }, { 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-(2-pyridylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl ]cyclohexene-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H23F3N2O/c27-26(28,29)20-12-10-19(11-13-20)23- 6-1-2-7-24(23)25(32)31-21-14-8-18(9-15-21)17-22-5-3-4-16-30-22/h3-5,8-16H,1-2, 6-7,17H2,(H,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MPNKGLHJYLKPPX-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 { 6, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "436.17624785" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H23F3N2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "436.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(=C(C1)C2=CC=C(C=C2)C(F)(F)F)C(=O)NC3=CC=C(C=C3)CC4=C C=CC=N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(=C(C1)C2=CC=C(C=C2)C(F)(F)F)C(=O)NC3=CC=C(C=C3)CC4=C C=CC=N4" }, { 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 { 42, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "436.17624785" } }, count { heavy-atom 32, 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 } } }