PC-Compounds ::= { { id { id cid 69724072 }, 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 }, element { f, f, f, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 20, 21, 21, 22, 22, 24, 24, 25, 25, 27, 27, 28 }, aid2 { 26, 26, 26, 19, 11, 12, 36, 14, 20, 19, 21, 41, 23, 10, 11, 29, 30, 13, 14, 31, 32, 13, 33, 34, 35, 15, 16, 23, 17, 18, 19, 37, 38, 20, 39, 40, 22, 24, 25, 26, 27, 42, 28, 43, 28, 44, 45 }, order { single, single, single, double, single, single, single, double, single, single, single, single, triple, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 3366, 10, -3 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 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 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 } }, y { { 2194, 10, -3 }, { 256, 10, -2 }, { 3926, 10, -3 }, { 206, 10, -2 }, { -444, 10, -2 }, { -94, 10, -2 }, { 206, 10, -2 }, { -194, 10, -2 }, { -294, 10, -2 }, { -244, 10, -2 }, { -394, 10, -2 }, { -394, 10, -2 }, { -294, 10, -2 }, { -144, 10, -2 }, { -94, 10, -2 }, { 6, 10, -2 }, { 56, 10, -2 }, { 56, 10, -2 }, { 156, 10, -2 }, { 6, 10, -2 }, { 306, 10, -2 }, { 356, 10, -2 }, { -144, 10, -2 }, { 356, 10, -2 }, { 456, 10, -2 }, { 306, 10, -2 }, { 456, 10, -2 }, { 506, 10, -2 }, { -30477, 10, -4 }, { -23574, 10, -4 }, { -45226, 10, -4 }, { -38323, 10, -4 }, { -38323, 10, -4 }, { -45226, 10, -4 }, { -263, 10, -2 }, { -506, 10, -2 }, { 6677, 10, -4 }, { -226, 10, -4 }, { 118, 10, -2 }, { 37, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 487, 10, -2 }, { 487, 10, -2 }, { 568, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 14, 15, 16, 18, 21, 21, 22, 24, 25, 27 }, aid2 { 14, 20, 15, 16, 18, 20, 22, 24, 25, 27, 28, 28 } } } } } }, 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 { 639, 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 7 }, { 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 '00000371E07BA1800000000000000000000000000000000000003C40 8000000000000001C000001F00100000000C08C19E143CC092C81000B80735775400A280203102 2008D8A138649808A072C09591842008609400C8C80F1889C09E80000000000200000000000000 040000000000000000'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-cyano-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-pyridyl]-N -[2-(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-cyano-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-pyridinyl] -N-[2-(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-cyano-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-4-yl] -N-[2-(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-cyano-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-4-yl] -N-[2-(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-cyano-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-4-yl] -N-[2-(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-cyano-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-pyridyl]-N -[2-(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/C20H17F3N4O/c21-20(22,23)16-3-1-2-4-17(16)27-18(2 8)11-14-7-10-26-19(15(14)12-24)13-5-8-25-9-6-13/h1-5,7,10,25H,6,8-9,11H2,(H,27 ,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CSKFYLLRACRGGI-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 { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "386.13544566" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H17F3N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "386.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CNCC=C1C2=NC=CC(=C2C#N)CC(=O)NC3=CC=CC=C3C(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 "C1CNCC=C1C2=NC=CC(=C2C#N)CC(=O)NC3=CC=CC=C3C(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 { 778, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "386.13544566" } }, 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 } } }