PC-Compounds ::= { { id { id cid 9865384 }, 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 }, element { cl, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 21, 8, 23, 14, 11, 12, 14, 13, 15, 38, 17, 26, 9, 10, 13, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 36, 37, 16, 17, 39, 40, 18, 19, 20, 21, 41, 22, 42, 24, 43, 23, 23, 44, 25, 45, 26, 27, 46, 47, 48, 49 }, order { single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, 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, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 2, 10, 0 }, { 49641, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 69641, 10, -4 }, { 89641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 59641, 10, -4 }, { 54641, 10, -4 }, { 74641, 10, -4 }, { 45981, 10, -4 }, { 84641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 89641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 99641, 10, -4 }, { 104641, 10, -4 }, { 99641, 10, -4 }, { 114641, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 60718, 10, -4 }, { 53815, 10, -4 }, { 72741, 10, -4 }, { 75718, 10, -4 }, { 68815, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 86541, 10, -4 }, { 3732, 10, -3 }, { 102741, 10, -4 }, { 102741, 10, -4 }, { 114641, 10, -4 }, { 120841, 10, -4 }, { 114641, 10, -4 } }, y { { -1799, 10, -3 }, { 2067, 10, -3 }, { -3799, 10, -3 }, { -2299, 10, -3 }, { -799, 10, -3 }, { 2067, 10, -3 }, { 2067, 10, -3 }, { 1201, 10, -3 }, { 701, 10, -3 }, { 701, 10, -3 }, { -299, 10, -3 }, { -299, 10, -3 }, { 2067, 10, -3 }, { -1799, 10, -3 }, { 2933, 10, -3 }, { -2299, 10, -3 }, { 2933, 10, -3 }, { -1799, 10, -3 }, { -3299, 10, -3 }, { 3799, 10, -3 }, { -2299, 10, -3 }, { -3799, 10, -3 }, { -3299, 10, -3 }, { 3799, 10, -3 }, { 2933, 10, -3 }, { 2067, 10, -3 }, { 2933, 10, -3 }, { 12836, 10, -4 }, { 5933, 10, -4 }, { 5933, 10, -4 }, { 12836, 10, -4 }, { -1914, 10, -4 }, { -8816, 10, -4 }, { -8816, 10, -4 }, { -1914, 10, -4 }, { 26776, 10, -4 }, { 2279, 10, -3 }, { 153, 10, -2 }, { 35436, 10, -4 }, { 31451, 10, -4 }, { -1179, 10, -3 }, { -3609, 10, -3 }, { 4336, 10, -3 }, { -4419, 10, -3 }, { 4336, 10, -3 }, { 153, 10, -2 }, { 2313, 10, -3 }, { 2933, 10, -3 }, { 3553, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 16, 16, 17, 18, 19, 20, 21, 22, 24, 25 }, aid2 { 17, 26, 18, 19, 20, 21, 22, 24, 23, 23, 25, 26 } } } } } }, 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 { 502, 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 5 }, { 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 1 }, { 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 5 }, { 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 '00000371E07B21800400000000000000000000000000000000003C58 8000000000000001C000001F02100000000C0AC19E2C3E8093C81000A803357754008280203507 2008D8A13866D80860F2C19791942108608600C8C9871888008E00000020000000000000004000 000000000000000000'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 "(3-chloro-4-fluoro-phenyl)-[4-fluoro-4-[[(5-methyl-2-pyrid yl)methylamino]methyl]-1-piperidyl]methanone" }, { 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 "(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(5-methyl-2-pyridi nyl)methylamino]methyl]-1-piperidinyl]methanone" }, { 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 "(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(5-methylpyridin-2 -yl)methylamino]methyl]piperidin-1-yl]methanone" }, { 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 "(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(5-methylpyridin-2 -yl)methylamino]methyl]piperidin-1-yl]methanone" }, { 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 "(3-chloranyl-4-fluoranyl-phenyl)-[4-fluoranyl-4-[[(5-methy lpyridin-2-yl)methylamino]methyl]piperidin-1-yl]methanone" }, { 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 "(3-chloro-4-fluoro-phenyl)-[4-fluoro-4-[[(5-methyl-2-pyrid yl)methylamino]methyl]piperidino]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(2 3)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PKZXLMVXBZICTF-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 { 32, 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 "393.1419464" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H22ClF2N3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "393.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CN=C(C=C1)CNCC2(CCN(CC2)C(=O)C3=CC(=C(C=C3)F)Cl)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CN=C(C=C1)CNCC2(CCN(CC2)C(=O)C3=CC(=C(C=C3)F)Cl)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 452, 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 "393.1419464" } }, 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 } } }