PC-Compounds ::= { { id { id cid 198693 }, 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 }, element { f, f, f, f, f, f, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 29, 30, 31 }, aid2 { 32, 32, 32, 33, 33, 33, 15, 18, 21, 54, 21, 11, 12, 13, 14, 34, 35, 15, 36, 37, 16, 38, 39, 17, 40, 41, 42, 43, 17, 21, 45, 19, 20, 44, 22, 24, 23, 25, 28, 46, 29, 47, 30, 48, 31, 49, 28, 30, 32, 29, 31, 33, 50, 51, 52, 53 }, order { single, 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, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, 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 }, conformers { { x { { 85622, 10, -4 }, { 89282, 10, -4 }, { 75622, 10, -4 }, { 45981, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 49272, 10, -4 }, { 6001, 10, -3 }, { 63301, 10, -4 }, { 31951, 10, -4 }, { 63301, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 31951, 10, -4 }, { 5135, 10, -3 } }, y { { 479, 10, -3 }, { 1845, 10, -3 }, { 2211, 10, -3 }, { -5655, 10, -3 }, { -4655, 10, -3 }, { -4655, 10, -3 }, { -155, 10, -3 }, { 5345, 10, -3 }, { 3845, 10, -3 }, { 2345, 10, -3 }, { 2845, 10, -3 }, { 1345, 10, -3 }, { 2845, 10, -3 }, { 3845, 10, -3 }, { 845, 10, -3 }, { 3845, 10, -3 }, { 4345, 10, -3 }, { -655, 10, -3 }, { -155, 10, -3 }, { -1655, 10, -3 }, { 4345, 10, -3 }, { 845, 10, -3 }, { -2155, 10, -3 }, { -655, 10, -3 }, { -2155, 10, -3 }, { 845, 10, -3 }, { -3655, 10, -3 }, { 1345, 10, -3 }, { -3155, 10, -3 }, { -155, 10, -3 }, { -3155, 10, -3 }, { 1345, 10, -3 }, { -4655, 10, -3 }, { 29527, 10, -4 }, { 22624, 10, -4 }, { 14527, 10, -4 }, { 7624, 10, -4 }, { 22624, 10, -4 }, { 29527, 10, -4 }, { 44276, 10, -4 }, { 37373, 10, -4 }, { 7373, 10, -4 }, { 14276, 10, -4 }, { -35, 10, -3 }, { 4965, 10, -3 }, { 1155, 10, -3 }, { -1845, 10, -3 }, { -1275, 10, -3 }, { -1845, 10, -3 }, { 1965, 10, -3 }, { -3465, 10, -3 }, { -465, 10, -3 }, { -3465, 10, -3 }, { 5655, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 19, 19, 20, 20, 22, 23, 24, 25, 26, 26, 27, 27 }, aid2 { 22, 24, 23, 25, 28, 29, 30, 31, 28, 30, 29, 31 } } } } } }, 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 { 643, 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 10 }, { 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 7 }, { 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 '00000371E07A31C00000000000000000000000000000000000003060 80000000000000014000001F00000800000C14E19816300883000600880220D208008200002000 000888010808C80A262A80311887700026C00198B98780C0F00E40000000000000008000000000 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 "1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3,6-dih ydro-2H-pyridine-5-carboxylic acid" }, { 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 "1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3,6-dih ydro-2H-pyridine-5-carboxylic acid" }, { 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 "1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3,6-dih ydro-2H-pyridine-5-carboxylic acid" }, { 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 "1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3,6-dih ydro-2H-pyridine-5-carboxylic acid" }, { 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 "1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3,6-dih ydro-2H-pyridine-5-carboxylic acid" }, { 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 "1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3,6-dih ydro-2H-pyridine-5-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H21F6NO3/c24-22(25,26)18-7-3-15(4-8-18)20(16-5 -9-19(10-6-16)23(27,28)29)33-13-12-30-11-1-2-17(14-30)21(31)32/h2-10,20H,1,11- 14H2,(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 "CMHQDSBIBSKHFP-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 { 27, 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 "473.14256250" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H21F6NO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "473.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CC(=C1)C(=O)O)CCOC(C2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3 )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 "C1CN(CC(=C1)C(=O)O)CCOC(C2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3 )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 { 498, 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 "473.14256250" } }, 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 } } }