PC-Compounds ::= { { id { id cid 128919 }, 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 }, element { f, f, f, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 27, 27, 28 }, aid2 { 26, 26, 26, 5, 7, 8, 6, 29, 30, 9, 31, 32, 10, 33, 34, 11, 35, 36, 11, 12, 13, 37, 38, 39, 15, 17, 14, 16, 18, 40, 20, 41, 21, 42, 22, 43, 19, 24, 21, 25, 23, 26, 44, 23, 45, 46, 27, 47, 28, 48, 28, 49, 50 }, order { single, 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, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 3366, 10, -3 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 3732, 10, -3 }, { 115263, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 132862, 10, -4 }, { 132862, 10, -4 }, { 2866, 10, -3 }, { 141923, 10, -4 }, { 141923, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 71962, 10, -4 }, { 115263, 10, -4 }, { 45981, 10, -4 }, { 101233, 10, -4 }, { 6001, 10, -3 }, { 115263, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 132791, 10, -4 }, { 132791, 10, -4 }, { 147281, 10, -4 }, { 147281, 10, -4 } }, y { { 3487, 10, -4 }, { -173, 10, -4 }, { -13834, 10, -4 }, { 4827, 10, -4 }, { 9827, 10, -4 }, { 4827, 10, -4 }, { 9827, 10, -4 }, { -5173, 10, -4 }, { -5173, 10, -4 }, { 4827, 10, -4 }, { -10173, 10, -4 }, { -10173, 10, -4 }, { 9827, 10, -4 }, { 4827, 10, -4 }, { -5173, 10, -4 }, { 19827, 10, -4 }, { -20173, 10, -4 }, { 9827, 10, -4 }, { 19827, 10, -4 }, { -10173, 10, -4 }, { 24827, 10, -4 }, { -25173, 10, -4 }, { -20173, 10, -4 }, { 448, 10, -3 }, { 25173, 10, -4 }, { -5173, 10, -4 }, { 9619, 10, -4 }, { 20035, 10, -4 }, { 14576, 10, -4 }, { 14576, 10, -4 }, { 10653, 10, -4 }, { 375, 10, -3 }, { 14576, 10, -4 }, { 14576, 10, -4 }, { -10999, 10, -4 }, { -4097, 10, -4 }, { 77, 10, -4 }, { 77, 10, -4 }, { -16373, 10, -4 }, { -1373, 10, -4 }, { 1027, 10, -4 }, { 22927, 10, -4 }, { -23273, 10, -4 }, { 31027, 10, -4 }, { -31373, 10, -4 }, { -23273, 10, -4 }, { -172, 10, -3 }, { 31373, 10, -4 }, { 6498, 10, -4 }, { 23156, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 13, 14, 15, 16, 17, 18, 18, 19, 19, 20, 22, 24, 25, 27 }, aid2 { 15, 17, 14, 16, 18, 20, 21, 22, 19, 24, 21, 25, 23, 23, 27, 28, 28 } } } } } }, 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 { 541, 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 4 }, { 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 0 }, { 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 '00000371E07A01800000000000000000000000000000000000003060 C1000000000000C15400001D00000000000C00C118143000C30000008002204200008200002000 000888000800880820228091118420002080008888071080C00EC0000200001000008000040000 200000000000000000'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-(2-naphthyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6- dihydro-2H-pyridine" }, { 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-(2-naphthalenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]- 3,6-dihydro-2H-pyridine" }, { 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-naphthalen-2-ylethyl)-4-[3-(trifluoromethyl)phenyl]-3 ,6-dihydro-2H-pyridine" }, { 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-naphthalen-2-ylethyl)-4-[3-(trifluoromethyl)phenyl]-3 ,6-dihydro-2H-pyridine" }, { 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-naphthalen-2-ylethyl)-4-[3-(trifluoromethyl)phenyl]-3 ,6-dihydro-2H-pyridine" }, { 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-(2-naphthyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6- dihydro-2H-pyridine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H22F3N/c25-24(26,27)23-7-3-6-22(17-23)20-11-14 -28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18/h1-9,11,16-17H,10,12-15H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WJJYZXPHLSLMGE-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 { 62, 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 "381.17043419" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H22F3N" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "381.4" }, { 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=C1C2=CC(=CC=C2)C(F)(F)F)CCC3=CC4=CC=CC=C4C=C3" }, { 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=C1C2=CC(=CC=C2)C(F)(F)F)CCC3=CC4=CC=CC=C4C=C3" }, { 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 { 32, 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 "381.17043419" } }, count { heavy-atom 28, 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 } } }