PC-Compounds ::= { { id { id cid 64240343 }, 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 }, element { cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17 }, aid2 { 18, 8, 7, 8, 10, 5, 9, 24, 6, 8, 19, 7, 20, 21, 22, 23, 12, 13, 25, 11, 14, 15, 16, 26, 27, 28, 29, 30, 31, 17, 32, 18, 33, 34, 35, 36, 18, 37 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 8, below 19, 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, 35, 36, 37 }, conformers { { x { { 3732, 10, -3 }, { 54921, 10, -4 }, { 3732, 10, -3 }, { 48198, 10, -4 }, { 4232, 10, -3 }, { 3232, 10, -3 }, { 2923, 10, -3 }, { 45411, 10, -4 }, { 44131, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 50009, 10, -4 }, { 34186, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 48444, 10, -4 }, { 32969, 10, -4 }, { 26256, 10, -4 }, { 23566, 10, -4 }, { 2613, 10, -3 }, { 54364, 10, -4 }, { 40487, 10, -4 }, { 55025, 10, -4 }, { 53653, 10, -4 }, { 44993, 10, -4 }, { 34834, 10, -4 }, { 2802, 10, -3 }, { 33538, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 5135, 10, -3 } }, y { { -40352, 10, -4 }, { 2436, 10, -4 }, { -352, 10, -4 }, { 23126, 10, -4 }, { 15036, 10, -4 }, { 15036, 10, -4 }, { 5526, 10, -4 }, { 5526, 10, -4 }, { 32262, 10, -4 }, { -10352, 10, -4 }, { -15352, 10, -4 }, { 40352, 10, -4 }, { 33307, 10, -4 }, { -15352, 10, -4 }, { -25352, 10, -4 }, { -10352, 10, -4 }, { -25352, 10, -4 }, { -30352, 10, -4 }, { 14066, 10, -4 }, { 21202, 10, -4 }, { 16325, 10, -4 }, { 8048, 10, -4 }, { 156, 10, -4 }, { 22478, 10, -4 }, { 27246, 10, -4 }, { 36708, 10, -4 }, { 45368, 10, -4 }, { 43996, 10, -4 }, { 39473, 10, -4 }, { 33955, 10, -4 }, { 27141, 10, -4 }, { -12252, 10, -4 }, { -28452, 10, -4 }, { -4983, 10, -4 }, { -7252, 10, -4 }, { -15722, 10, -4 }, { -28452, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 10, 10, 11, 14, 15, 17 }, aid2 { 4, 11, 14, 15, 17, 18, 18 } } } } } }, 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 { 308, 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 1 }, { 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 3 }, { 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 00000000000000010000001E02100000000C2AC1982432C083C000008802255250008200002107 00088881886688086032C1D3B1942008609600C8C8071480000E00004020000200000000804000 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 "1-(4-chloro-2-methyl-phenyl)-3-(isopropylamino)pyrrolidin- 2-one" }, { 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 "1-(4-chloro-2-methylphenyl)-3-(propan-2-ylamino)-2-pyrroli dinone" }, { 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 "1-(4-chloro-2-methylphenyl)-3-(propan-2-ylamino)pyrrolidin -2-one" }, { 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 "1-(4-chloro-2-methylphenyl)-3-(propan-2-ylamino)pyrrolidin -2-one" }, { 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 "1-(4-chloranyl-2-methyl-phenyl)-3-(propan-2-ylamino)pyrrol idin-2-one" }, { 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 "1-(4-chloro-2-methyl-phenyl)-3-(isopropylamino)-2-pyrrolid one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H19ClN2O/c1-9(2)16-12-6-7-17(14(12)18)13-5-4-1 1(15)8-10(13)3/h4-5,8-9,12,16H,6-7H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UTTOOVWVKNENLS-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 { 28, 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 "266.1185909" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H19ClN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "266.76" }, { 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)N2CCC(C2=O)NC(C)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)N2CCC(C2=O)NC(C)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 { 323, 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 "266.1185909" } }, count { heavy-atom 18, 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 } } }