PC-Compounds ::= { { id { id cid 9443478 }, 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 }, element { cl, o, o, n, n, n, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 17, 14, 15, 7, 8, 12, 22, 15, 16, 36, 14, 37, 38, 10, 23, 24, 11, 25, 26, 10, 11, 14, 27, 28, 29, 30, 31, 13, 15, 32, 33, 34, 35, 17, 18, 19, 20, 39, 21, 40, 21, 41, 42 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 4, top 13, bottom 15, below 32, parity clockwise, 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, 38, 39, 40, 41, 42 }, conformers { { x { { 4, 10, 0 }, { 6134, 10, -3 }, { 5, 10, 0 }, { 7, 10, 0 }, { 5, 10, 0 }, { 7866, 10, -3 }, { 6134, 10, -3 }, { 7866, 10, -3 }, { 7, 10, 0 }, { 6134, 10, -3 }, { 7866, 10, -3 }, { 65, 10, -1 }, { 7, 10, 0 }, { 7, 10, 0 }, { 55, 10, -1 }, { 4, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 731, 10, -2 }, { 55234, 10, -4 }, { 59219, 10, -4 }, { 80781, 10, -4 }, { 84766, 10, -4 }, { 75369, 10, -4 }, { 59219, 10, -4 }, { 55234, 10, -4 }, { 84766, 10, -4 }, { 80781, 10, -4 }, { 712, 10, -2 }, { 64631, 10, -4 }, { 731, 10, -2 }, { 75369, 10, -4 }, { 531, 10, -2 }, { 7866, 10, -3 }, { 8403, 10, -3 }, { 381, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { 138, 10, -2 } }, y { { -761, 10, -3 }, { 2739, 10, -3 }, { -761, 10, -3 }, { -761, 10, -3 }, { -2493, 10, -3 }, { 2739, 10, -3 }, { -261, 10, -3 }, { -261, 10, -3 }, { 1239, 10, -3 }, { 739, 10, -3 }, { 739, 10, -3 }, { -1627, 10, -3 }, { -2493, 10, -3 }, { 2239, 10, -3 }, { -1627, 10, -3 }, { -2493, 10, -3 }, { -1627, 10, -3 }, { -3359, 10, -3 }, { -1627, 10, -3 }, { -3359, 10, -3 }, { -2493, 10, -3 }, { -12979, 10, -4 }, { -1533, 10, -4 }, { -8436, 10, -4 }, { -8436, 10, -4 }, { -1533, 10, -4 }, { 1549, 10, -3 }, { 13216, 10, -4 }, { 6314, 10, -4 }, { 6314, 10, -4 }, { 13216, 10, -4 }, { -1627, 10, -3 }, { -2803, 10, -3 }, { -303, 10, -2 }, { -2183, 10, -3 }, { -303, 10, -2 }, { 3359, 10, -3 }, { 2429, 10, -3 }, { -3896, 10, -3 }, { -109, 10, -2 }, { -3896, 10, -3 }, { -2493, 10, -3 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 16, 16, 17, 18, 19, 20 }, aid2 { 13, 17, 18, 19, 20, 21, 21 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 383, 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 2 }, { 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 3 }, { 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 '00000371E07330000400000000000000000000000000000000003C40 00000000000000010000001E02100000000D2AC1902432C083C000008800255250008200002107 00088881886688086032C193B1D42008609400C8C8071400000A00000000000000100000000000 000020000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[(1S)-2-(2-chloroanilino)-1-methyl-2-oxo-ethyl]piperidin -1-ium-4-carboxamide" }, { 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 "1-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]-4-piperidin- 1-iumcarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]piperi din-1-ium-4-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]piperidin-1-i um-4-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[(2S)-1-[(2-chlorophenyl)amino]-1-oxidanylidene-propan-2 -yl]piperidin-1-ium-4-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[(1S)-2-(2-chloroanilino)-2-keto-1-methyl-ethyl]piperidi n-1-ium-4-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H20ClN3O2/c1-10(19-8-6-11(7-9-19)14(17)20)15(2 1)18-13-5-3-2-4-12(13)16/h2-5,10-11H,6-9H2,1H3,(H2,17,20)(H,18,21)/p+1/t10-/m0 /s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IEMHLFCIHQJOBL-JTQLQIEISA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 16, 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 "310.1322296" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H21ClN3O2+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "310.80" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(=O)NC1=CC=CC=C1Cl)[NH+]2CCC(CC2)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[C@@H](C(=O)NC1=CC=CC=C1Cl)[NH+]2CCC(CC2)C(=O)N" }, { 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 { 766, 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 "310.1322296" } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }