PC-Compounds ::= { { id { id cid 46947860 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 17, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 23, 16, 20, 15, 16, 19, 12, 13, 15, 14, 19, 43, 19, 22, 46, 10, 11, 16, 28, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 15, 17, 18, 37, 38, 39, 40, 41, 42, 21, 44, 45, 47, 48, 49, 23, 24, 25, 26, 50, 27, 51, 27, 52, 53 }, order { single, single, 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, double, double, single, single, single, single, double, single, single } }, 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 { { 2, 10, 0 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 59641, 10, -4 }, { 49641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 80622, 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 }, { 54272, 10, -4 }, { 62741, 10, -4 }, { 6501, 10, -3 }, { 5501, 10, -3 }, { 46541, 10, -4 }, { 44272, 10, -4 }, { 40611, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 31951, 10, -4 }, { 83722, 10, -4 }, { 85991, 10, -4 }, { 77522, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 } }, y { { -375, 10, -2 }, { 425, 10, -2 }, { -75, 10, -2 }, { 425, 10, -2 }, { -275, 10, -2 }, { 75, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { 275, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { 375, 10, -2 }, { -1616, 10, -3 }, { 116, 10, -3 }, { -225, 10, -2 }, { 525, 10, -2 }, { 575, 10, -2 }, { -375, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -525, 10, -2 }, { -525, 10, -2 }, { -575, 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 }, { -1926, 10, -3 }, { -2153, 10, -3 }, { -1306, 10, -3 }, { 426, 10, -3 }, { 653, 10, -3 }, { -194, 10, -3 }, { -94, 10, -2 }, { 58326, 10, -4 }, { 51423, 10, -4 }, { -244, 10, -2 }, { 52131, 10, -4 }, { 606, 10, -2 }, { 62869, 10, -4 }, { -394, 10, -2 }, { -556, 10, -2 }, { -556, 10, -2 }, { -637, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 22, 22, 23, 24, 25, 26 }, aid2 { 23, 24, 25, 26, 27, 27 } } } } } }, charge 0, 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 { 547, 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 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 '00000371E07B38000400000000000000000000000000000000003C40 00000000000000010000001E02100000000D8AE1902633C883C00400880025D258008200002107 00088801886688886032C193B1D620086C9602C8C8273400000A00000000000000100000000000 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 "ethyl 1-[2-[(2-chlorophenyl)carbamoylamino]-2-methyl-propanoyl]piperidine-4-carboxy late" }, { 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)-oxomethyl]amino]-2-methyl-1-oxopr opyl]-4-piperidinecarboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 1-[2-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxyl ate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 1-[2-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxyl ate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 1-[2-[(2-chlorophenyl)carbamoylamino]-2-methyl-propanoyl]piperidine-4-carboxy late" }, { 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-chlorophenyl)carbamoylamino]-2-methyl-propanoyl]i sonipecotic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H26ClN3O4/c1-4-27-16(24)13-9-11-23(12-10-13)17 (25)19(2,3)22-18(26)21-15-8-6-5-7-14(15)20/h5-8,13H,4,9-12H2,1-3H3,(H2,21,22,2 6)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OYUKTDHJKYJEGC-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 { 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 "395.1611840" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H26ClN3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "395.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C1CCN(CC1)C(=O)C(C)(C)NC(=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 "CCOC(=O)C1CCN(CC1)C(=O)C(C)(C)NC(=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 { 877, 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 "395.1611840" } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }