PC-Compound ::= { id { id cid 70033504 }, 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 }, 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, 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, 11, 11, 12, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26 }, aid2 { 24, 24, 24, 17, 10, 11, 34, 12, 20, 17, 19, 39, 9, 10, 27, 28, 12, 13, 29, 30, 13, 31, 32, 14, 33, 15, 16, 17, 35, 36, 18, 37, 20, 38, 21, 22, 40, 23, 24, 25, 41, 26, 42, 26, 43, 44 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { 80622, 10, -4 }, { 90622, 10, -4 }, { 70622, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 14631, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 } }, y { { 119, 10, -2 }, { 19, 10, -2 }, { 19, 10, -2 }, { -231, 10, -2 }, { 219, 10, -2 }, { -131, 10, -2 }, { -81, 10, -2 }, { 69, 10, -2 }, { 19, 10, -2 }, { 169, 10, -2 }, { 169, 10, -2 }, { -81, 10, -2 }, { 69, 10, -2 }, { -131, 10, -2 }, { -81, 10, -2 }, { -231, 10, -2 }, { -131, 10, -2 }, { -281, 10, -2 }, { -131, 10, -2 }, { -231, 10, -2 }, { -81, 10, -2 }, { -231, 10, -2 }, { -131, 10, -2 }, { 19, 10, -2 }, { -281, 10, -2 }, { -231, 10, -2 }, { 1074, 10, -4 }, { 7977, 10, -4 }, { 15823, 10, -4 }, { 22726, 10, -4 }, { 22726, 10, -4 }, { 15823, 10, -4 }, { 38, 10, -2 }, { 281, 10, -2 }, { -3351, 10, -4 }, { -3351, 10, -4 }, { -262, 10, -2 }, { -343, 10, -2 }, { -19, 10, -2 }, { -262, 10, -2 }, { -262, 10, -2 }, { -1, 10, 0 }, { -343, 10, -2 }, { -262, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 12, 14, 16, 18, 19, 19, 21, 22, 23, 25 }, aid2 { 12, 20, 14, 16, 18, 20, 21, 22, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 521, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07B21800000000000000000000000000000000000003C4080 00000000000001C000001F00100000000C08C19E143CC092C81000A80335775400828020310220 08D8A13864980820F2C09591842008609400C8C8071C88808E0000000000020000000000000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridyl]-N-[2-(trifl uoromethyl)phenyl]acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]-N-[2-(tri fluoromethyl)phenyl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-3-yl]-N-[2-(tri fluoromethyl)phenyl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-3-yl]-N-[2-(tri fluoromethyl)phenyl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridyl]-N-[2-(trifl uoromethyl)phenyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C19H18F3N3O/c20-19(21,22)15-5-1-2-6-16(15)25-17(26) 12-14-4-3-9-24-18(14)13-7-10-23-11-8-13/h1-7,9,23H,8,10-12H2,(H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "BGVWQKDQLAPILP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 23, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 361140197, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C19H18F3N3O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 36136093, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1CNCC=C1C2=C(C=CC=N2)CC(=O)NC3=CC=CC=C3C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1CNCC=C1C2=C(C=CC=N2)CC(=O)NC3=CC=CC=C3C(F)(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 54, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 361140197, 10, -6 } } }, count { heavy-atom 26, 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 5 } }