PC-Compounds ::= { { id { id cid 64385105 }, 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 }, element { cl, o, n, n, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16 }, aid2 { 17, 10, 5, 8, 24, 10, 11, 28, 6, 9, 10, 7, 18, 19, 8, 20, 21, 22, 23, 25, 26, 27, 12, 13, 14, 15, 16, 29, 17, 30, 31, 32, 33, 17, 34 }, order { 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, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 9, below 10, parity any, type tetrahedral } }, 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 }, conformers { { x { { 3732, 10, -3 }, { 54641, 10, -4 }, { 49071, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 35981, 10, -4 }, { 32891, 10, -4 }, { 40981, 10, -4 }, { 55491, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 29916, 10, -4 }, { 36629, 10, -4 }, { 29791, 10, -4 }, { 27227, 10, -4 }, { 45129, 10, -4 }, { 36832, 10, -4 }, { 54967, 10, -4 }, { 53575, 10, -4 }, { 61388, 10, -4 }, { 57407, 10, -4 }, { 31951, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 5135, 10, -3 } }, y { { -35194, 10, -4 }, { 4806, 10, -4 }, { 29316, 10, -4 }, { 4806, 10, -4 }, { 19806, 10, -4 }, { 19806, 10, -4 }, { 29316, 10, -4 }, { 35194, 10, -4 }, { 16716, 10, -4 }, { 9806, 10, -4 }, { -5194, 10, -4 }, { -10194, 10, -4 }, { -10194, 10, -4 }, { -20194, 10, -4 }, { -5194, 10, -4 }, { -20194, 10, -4 }, { -25194, 10, -4 }, { 18517, 10, -4 }, { 1364, 10, -3 }, { 34686, 10, -4 }, { 26795, 10, -4 }, { 39802, 10, -4 }, { 39802, 10, -4 }, { 31232, 10, -4 }, { 10819, 10, -4 }, { 148, 10, -2 }, { 22612, 10, -4 }, { 7906, 10, -4 }, { -7094, 10, -4 }, { -23294, 10, -4 }, { 175, 10, -4 }, { -2094, 10, -4 }, { -10564, 10, -4 }, { -23294, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 11, 11, 12, 13, 14, 16 }, aid2 { 9, 12, 13, 14, 16, 17, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 297, 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 "2021.05.07" }, value ival 2 }, { 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 2 }, { 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 '00000371E07320000400000000000000000000000001600000003000 00000000000000010000001E02100000000C8AC1982432C082C000008802255250008200002107 00088881886688086032C193B1942008609400C8C8071881000E00004020000200000000804000 040000000000000000'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 "N-(4-chloro-2-methyl-phenyl)-2-methyl-pyrrolidine-2-carbox amide" }, { 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 "N-(4-chloro-2-methylphenyl)-2-methyl-2-pyrrolidinecarboxam ide" }, { 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 "N-(4-chloro-2-methylphenyl)-2-methylpyrrolidine-2-c arboxamide" }, { 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 "N-(4-chloro-2-methylphenyl)-2-methylpyrrolidine-2-carboxam ide" }, { 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 "N-(4-chloranyl-2-methyl-phenyl)-2-methyl-pyrrolidine-2-car boxamide" }, { 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 "N-(4-chloro-2-methyl-phenyl)-2-methyl-pyrrolidine-2-carbox amide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H17ClN2O/c1-9-8-10(14)4-5-11(9)16-12(17)13(2)6 -3-7-15-13/h4-5,8,15H,3,6-7H2,1-2H3,(H,16,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MWITYURKRLDQKL-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 { 24, 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 "252.1029409" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H17ClN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "252.74" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)Cl)NC(=O)C2(CCCN2)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)Cl)NC(=O)C2(CCCN2)C" }, { 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 { 411, 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 "252.1029409" } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }