PC-Compounds ::= { { id { id cid 69707397 }, 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 }, element { f, o, n, n, n, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 21, 17, 8, 9, 31, 10, 16, 13, 17, 35, 7, 8, 24, 25, 10, 11, 26, 27, 11, 28, 29, 12, 30, 13, 14, 32, 33, 15, 34, 16, 36, 37, 18, 19, 20, 21, 38, 22, 39, 23, 23, 40, 41 }, order { 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, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 2866, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 66592, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 331, 10, -2 }, { -69, 10, -2 }, { -269, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { -119, 10, -2 }, { -69, 10, -2 }, { -219, 10, -2 }, { -219, 10, -2 }, { 31, 10, -2 }, { -119, 10, -2 }, { 81, 10, -2 }, { 31, 10, -2 }, { 181, 10, -2 }, { 231, 10, -2 }, { 181, 10, -2 }, { 31, 10, -2 }, { 81, 10, -2 }, { 181, 10, -2 }, { 31, 10, -2 }, { 231, 10, -2 }, { 81, 10, -2 }, { 181, 10, -2 }, { -6074, 10, -4 }, { -12977, 10, -4 }, { -20823, 10, -4 }, { -27726, 10, -4 }, { -27726, 10, -4 }, { -20823, 10, -4 }, { -88, 10, -2 }, { -331, 10, -2 }, { -1649, 10, -4 }, { -1649, 10, -4 }, { 212, 10, -2 }, { 143, 10, -2 }, { 293, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { -31, 10, -2 }, { 5, 10, -1 }, { 212, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 10, 12, 14, 15, 18, 18, 19, 20, 21, 22 }, aid2 { 10, 16, 12, 14, 15, 16, 19, 20, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 44, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07B21000000000000000000000000000000000000003C40 8000000000000001C000001F00100000000C08C19E0C3C8092C81000A803357754008280203502 2008D8A13864D80820F2C0D591842108609600C8C9871888808E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-fluoro-N-[[2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridyl] methyl]benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-fluoro-N-[[2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridiny l]methyl]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-fluoro-N-[[2-(1,2,3,6-tetrahydropyridin-4-yl)pyri din-3-yl]methyl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-fluoro-N-[[2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-3-y l]methyl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-fluoranyl-N-[[2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin- 3-yl]methyl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-fluoro-N-[[2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridyl] methyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H18FN3O/c19-16-5-1-3-14(11-16)18(23)22-12-15-4 -2-8-21-17(15)13-6-9-20-10-7-13/h1-6,8,11,20H,7,9-10,12H2,(H,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XVNJVAKBKKHVHH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 15, 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 "311.14339037" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H18FN3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "311.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CNCC=C1C2=C(C=CC=N2)CNC(=O)C3=CC(=CC=C3)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CNCC=C1C2=C(C=CC=N2)CNC(=O)C3=CC(=CC=C3)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "311.14339037" } }, count { heavy-atom 23, 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 } } }