PC-Compounds ::= { { id { id cid 56284120 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { cl, o, o, o, n, n, n, n, c, c, 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, 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, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 26, 14, 18, 24, 12, 13, 15, 14, 16, 43, 18, 22, 23, 24, 25, 59, 10, 11, 14, 31, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 18, 40, 41, 17, 19, 42, 20, 21, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 24, 54, 55, 56, 57, 58, 26, 27, 28, 29, 60, 30, 61, 30, 62, 63 }, order { single, double, 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, 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 16, above 6, top 17, bottom 19, below 42, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 68671, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 66592, 10, -4 }, { 77331, 10, -4 }, { 80622, 10, -4 }, { 66401, 10, -4 }, { 57932, 10, -4 }, { 60201, 10, -4 }, { 86822, 10, -4 }, { 80622, 10, -4 }, { 74422, 10, -4 }, { 86182, 10, -4 }, { 94651, 10, -4 }, { 92382, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 60201, 10, -4 }, { 68671, 10, -4 }, { 66401, 10, -4 }, { 31951, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 } }, y { { -475, 10, -2 }, { 425, 10, -2 }, { -25, 10, -2 }, { -375, 10, -2 }, { 75, 10, -2 }, { 425, 10, -2 }, { -175, 10, -2 }, { -375, 10, -2 }, { 275, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 375, 10, -2 }, { -25, 10, -2 }, { 525, 10, -2 }, { 575, 10, -2 }, { -75, 10, -2 }, { 575, 10, -2 }, { 675, 10, -2 }, { 525, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -325, 10, -2 }, { -475, 10, -2 }, { -525, 10, -2 }, { -525, 10, -2 }, { -625, 10, -2 }, { -625, 10, -2 }, { -675, 10, -2 }, { 306, 10, -2 }, { 28326, 10, -4 }, { 21423, 10, -4 }, { 21423, 10, -4 }, { 28326, 10, -4 }, { 13577, 10, -4 }, { 6674, 10, -4 }, { 6674, 10, -4 }, { 13577, 10, -4 }, { -8326, 10, -4 }, { -1423, 10, -4 }, { 494, 10, -2 }, { 394, 10, -2 }, { 513, 10, -2 }, { 62869, 10, -4 }, { 606, 10, -2 }, { 52131, 10, -4 }, { 675, 10, -2 }, { 737, 10, -2 }, { 675, 10, -2 }, { 47131, 10, -4 }, { 494, 10, -2 }, { 57869, 10, -4 }, { -16674, 10, -4 }, { -23577, 10, -4 }, { -27869, 10, -4 }, { -256, 10, -2 }, { -17131, 10, -4 }, { -344, 10, -2 }, { -494, 10, -2 }, { -656, 10, -2 }, { -656, 10, -2 }, { -737, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 25, 25, 26, 27, 28, 29 }, aid2 { 19, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 593, 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 4 }, { 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 2 }, { 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 8 }, { 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 '00000371F07BB0000400000000000000000000000000000000003C40 00000000000000010000001E02100000000D2AC1902432C083C000008800255250008200002107 00088881886688086032C193B1D42008609600C8C8071400000A00000000000000100000000000 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-[2-[[2-(2-chloroanilino)-2-oxo-ethyl]-methyl-amino]-2-ox o-ethyl]-N-(1,2-dimethylpropyl)piperidine-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-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoe thyl]-N-(3-methylbutan-2-yl)-4-piperidinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoe thyl]-N-(3-methylbutan-2-yl)piperidine-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-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoe thyl]-N-(3-methylbutan-2-yl)piperidine-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-[2-[[2-[(2-chlorophenyl)amino]-2-oxidanylidene-ethyl]-me thyl-amino]-2-oxidanylidene-ethyl]-N-(3-methylbutan-2-yl)piperidine-4-carboxam ide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-[[2-(2-chloroanilino)-2-keto-ethyl]-methyl-amino]-2-k eto-ethyl]-N-(1,2-dimethylpropyl)isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H33ClN4O3/c1-15(2)16(3)24-22(30)17-9-11-27(12- 10-17)14-21(29)26(4)13-20(28)25-19-8-6-5-7-18(19)23/h5-8,15-17H,9-14H2,1-4H3,( H,24,30)(H,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LMLBYXQYHUVROZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 29, 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 "436.2241186" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H33ClN4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "437.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C(C)NC(=O)C1CCN(CC1)CC(=O)N(C)CC(=O)NC2=CC=CC=C2Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C(C)NC(=O)C1CCN(CC1)CC(=O)N(C)CC(=O)NC2=CC=CC=C2Cl" }, { 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 { 818, 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 "436.2241186" } }, count { heavy-atom 30, 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 } } }