PC-Compounds ::= { { id { id cid 56292204 }, 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 }, element { cl, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 21, 12, 17, 10, 11, 13, 12, 14, 38, 17, 20, 49, 8, 9, 12, 26, 10, 27, 28, 11, 29, 30, 31, 32, 33, 34, 17, 36, 37, 15, 16, 35, 18, 19, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 21, 22, 23, 24, 50, 25, 51, 25, 52, 53 }, 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, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 5, top 15, bottom 16, below 35, 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 }, conformers { { x { { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 6001, 10, -3 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 68671, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 68671, 10, -4 }, { 66592, 10, -4 }, { 57741, 10, -4 }, { 49272, 10, -4 }, { 51541, 10, -4 }, { 78162, 10, -4 }, { 71962, 10, -4 }, { 65762, 10, -4 }, { 77522, 10, -4 }, { 85991, 10, -4 }, { 83722, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { -225, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { -75, 10, -2 }, { 275, 10, -2 }, { -325, 10, -2 }, { 125, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 225, 10, -2 }, { -175, 10, -2 }, { 375, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { -225, 10, -2 }, { 525, 10, -2 }, { 375, 10, -2 }, { -375, 10, -2 }, { -325, 10, -2 }, { -475, 10, -2 }, { -375, 10, -2 }, { -525, 10, -2 }, { -475, 10, -2 }, { 156, 10, -2 }, { 13326, 10, -4 }, { 6423, 10, -4 }, { 6423, 10, -4 }, { 13326, 10, -4 }, { -1423, 10, -4 }, { -8326, 10, -4 }, { -8326, 10, -4 }, { -1423, 10, -4 }, { 344, 10, -2 }, { -23326, 10, -4 }, { -16423, 10, -4 }, { 244, 10, -2 }, { 456, 10, -2 }, { 47869, 10, -4 }, { 456, 10, -2 }, { 37131, 10, -4 }, { 525, 10, -2 }, { 587, 10, -2 }, { 525, 10, -2 }, { 32131, 10, -4 }, { 344, 10, -2 }, { 42869, 10, -4 }, { -356, 10, -2 }, { -506, 10, -2 }, { -344, 10, -2 }, { -587, 10, -2 }, { -506, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 20, 20, 21, 22, 23, 24 }, aid2 { 16, 21, 22, 23, 24, 25, 25 } } } } } }, 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 { 45, 10, 1 } }, { 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 3 }, { 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 6 }, { 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 '00000371E07B30000400000000000000000000000000000000003C40 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-chloroanilino)-2-oxo-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-chloroanilino)-2-oxoethyl]-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-chloroanilino)-2-oxoethyl]-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-chloroanilino)-2-oxoethyl]-N-(3-methylbutan-2-yl)p iperidine-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-chlorophenyl)amino]-2-oxidanylidene-ethyl]-N-(3-m ethylbutan-2-yl)piperidine-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-[2-(2-chloroanilino)-2-keto-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/C19H28ClN3O2/c1-13(2)14(3)21-19(25)15-8-10-23(11- 9-15)12-18(24)22-17-7-5-4-6-16(17)20/h4-7,13-15H,8-12H2,1-3H3,(H,21,25)(H,22,2 4)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DAFXNEBIPBPQFX-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 { 33, 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 "365.1870048" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H28ClN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "365.9" }, { 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)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)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 { 614, 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 "365.1870048" } }, count { heavy-atom 25, 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 } } }