PC-Compounds ::= { { id { id cid 69707403 }, 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 }, element { f, f, f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 27, 27, 27, 20, 10, 12, 35, 11, 19, 20, 21, 43, 9, 10, 28, 29, 11, 13, 30, 31, 14, 13, 32, 33, 34, 15, 17, 16, 18, 20, 36, 37, 38, 39, 40, 19, 41, 42, 22, 24, 23, 44, 25, 27, 26, 45, 26, 46, 47 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, 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 }, conformers { { x { { 2366, 10, -3 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 51541, 10, -4 }, { 49272, 10, -4 }, { 57741, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 40611, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 6001, 10, -3 } }, y { { 3761, 10, -3 }, { 5127, 10, -3 }, { 5493, 10, -3 }, { 1627, 10, -3 }, { -4873, 10, -3 }, { -1373, 10, -3 }, { 1627, 10, -3 }, { -3373, 10, -3 }, { -2873, 10, -3 }, { -4373, 10, -3 }, { -1873, 10, -3 }, { -4373, 10, -3 }, { -3373, 10, -3 }, { -1373, 10, -3 }, { -373, 10, -3 }, { 127, 10, -3 }, { -1873, 10, -3 }, { 127, 10, -3 }, { -373, 10, -3 }, { 1127, 10, -3 }, { 2627, 10, -3 }, { 3127, 10, -3 }, { 4127, 10, -3 }, { 3127, 10, -3 }, { 4627, 10, -3 }, { 4127, 10, -3 }, { 4627, 10, -3 }, { -34807, 10, -4 }, { -27904, 10, -4 }, { -49556, 10, -4 }, { -42654, 10, -4 }, { -42654, 10, -4 }, { -49556, 10, -4 }, { -3063, 10, -3 }, { -5493, 10, -3 }, { 2346, 10, -4 }, { -4556, 10, -4 }, { -13361, 10, -4 }, { -2183, 10, -3 }, { -24099, 10, -4 }, { 747, 10, -3 }, { -63, 10, -3 }, { 1317, 10, -3 }, { 2817, 10, -3 }, { 2817, 10, -3 }, { 5247, 10, -3 }, { 4437, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 11, 14, 15, 18, 21, 21, 22, 23, 24, 25 }, aid2 { 11, 19, 14, 15, 18, 19, 22, 24, 23, 25, 26, 26 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 549, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B21800000000000000000000000000000000000003C40 8000000000000001C000001F00100000000C08C19E143EC092C81000A803357754008280203102 2008D8A1386498082072C09591842008609400C8C8071889C09E80000040000000000000008000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-pyridyl]- N-[3-(trifluoromethyl)phenyl]acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-pyridinyl ]-N-[3-(trifluoromethyl)phenyl]acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-4-yl ]-N-[3-(trifluoromethyl)phenyl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-4-yl ]-N-[3-(trifluoromethyl)phenyl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-4-yl ]-N-[3-(trifluoromethyl)phenyl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-pyridyl]- N-[3-(trifluoromethyl)phenyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H20F3N3O/c1-13-15(7-10-25-19(13)14-5-8-24-9-6- 14)11-18(27)26-17-4-2-3-16(12-17)20(21,22)23/h2-5,7,10,12,24H,6,8-9,11H2,1H3,( H,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SLYWBOQRSDCNBM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 27, 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 "375.15584676" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H20F3N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "375.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C=CN=C1C2=CCNCC2)CC(=O)NC3=CC=CC(=C3)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C=CN=C1C2=CCNCC2)CC(=O)NC3=CC=CC(=C3)C(F)(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 54, 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 "375.15584676" } }, 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 } } }