PC-Compounds ::= { { id { id cid 25374006 }, 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 }, element { cl, o, o, o, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 29, 30, 30, 30 }, aid2 { 17, 13, 19, 13, 29, 10, 11, 14, 28, 29, 56, 8, 9, 12, 13, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 15, 39, 40, 16, 41, 42, 17, 18, 20, 21, 22, 23, 43, 27, 44, 45, 25, 46, 26, 47, 24, 48, 24, 49, 50, 28, 51, 28, 52, 53, 54, 55, 30, 57, 58, 59 }, order { single, single, 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, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, 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, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 78301, 10, -4 }, { 48301, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 68301, 10, -4 }, { 58301, 10, -4 }, { 63301, 10, -4 }, { 78301, 10, -4 }, { 54641, 10, -4 }, { 83301, 10, -4 }, { 83301, 10, -4 }, { 43301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 93301, 10, -4 }, { 93301, 10, -4 }, { 98301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 33301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 69378, 10, -4 }, { 62475, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 80201, 10, -4 }, { 49127, 10, -4 }, { 42225, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 96401, 10, -4 }, { 96401, 10, -4 }, { 104501, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 33301, 10, -4 }, { 27101, 10, -4 }, { 33301, 10, -4 }, { 23291, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 1518, 10, -3 }, { 325, 10, -2 }, { 4116, 10, -3 }, { -4116, 10, -3 }, { 384, 10, -3 }, { -2616, 10, -3 }, { 2384, 10, -3 }, { 1884, 10, -3 }, { 1884, 10, -3 }, { 884, 10, -3 }, { 884, 10, -3 }, { 325, 10, -2 }, { 325, 10, -2 }, { -616, 10, -3 }, { 325, 10, -2 }, { -1116, 10, -3 }, { 2384, 10, -3 }, { 4116, 10, -3 }, { 4116, 10, -3 }, { -616, 10, -3 }, { -2116, 10, -3 }, { 2384, 10, -3 }, { 4116, 10, -3 }, { 325, 10, -2 }, { -1116, 10, -3 }, { -2616, 10, -3 }, { 4116, 10, -3 }, { -2116, 10, -3 }, { -3616, 10, -3 }, { -4116, 10, -3 }, { 17763, 10, -4 }, { 24666, 10, -4 }, { 24666, 10, -4 }, { 17763, 10, -4 }, { 3014, 10, -4 }, { 9916, 10, -4 }, { 9916, 10, -4 }, { 3014, 10, -4 }, { 38606, 10, -4 }, { 3462, 10, -3 }, { -11986, 10, -4 }, { -5084, 10, -4 }, { 4653, 10, -3 }, { 43281, 10, -4 }, { 47266, 10, -4 }, { 4, 10, -3 }, { -2426, 10, -3 }, { 1847, 10, -3 }, { 4653, 10, -3 }, { 325, 10, -2 }, { -806, 10, -3 }, { -3236, 10, -3 }, { 4736, 10, -3 }, { 4116, 10, -3 }, { 3496, 10, -3 }, { -2306, 10, -3 }, { -35791, 10, -4 }, { -4426, 10, -3 }, { -4653, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 16, 17, 18, 20, 21, 22, 23, 25, 26 }, aid2 { 17, 18, 20, 21, 22, 23, 25, 26, 24, 24, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 569, 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 "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 8 }, { 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 "2021.10.14" }, value binary '00000371E07B30000400000000000000000000000000000000003C60 80000000000000014000001E02100000000E0AE1982632C883C00400880225D258008200002107 00088801086688082032C19391862008649400C8C807BCC8E08F08000000000100001000000000 020000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 1-[(4-acetamidophenyl)methyl]-4-[(2-chlorophenyl)methyl]piperidine-4-carboxyl ate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[(4-acetamidophenyl)methyl]-4-[(2-chlorophenyl)methyl]-4 -piperidinecarboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 1-[(4-acetamidophenyl)methyl]-4-[(2-chlorophenyl)methyl]piperidine-4-carboxyl ate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 1-[(4-acetamidophenyl)methyl]-4-[(2-chlorophenyl)methyl]piperidine-4-carboxyl ate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 1-[(4-acetamidophenyl)methyl]-4-[(2-chlorophenyl)methyl]piperidine-4-carboxyl ate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-(4-acetamidobenzyl)-4-(2-chlorobenzyl)isonipecotic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H29ClN2O3/c1-3-30-23(29)24(16-20-6-4-5-7-22(20 )25)12-14-27(15-13-24)17-19-8-10-21(11-9-19)26-18(2)28/h4-11H,3,12-17H2,1-2H3, (H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FZQLEUZGJHKHTP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 41, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "428.1866705" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H29ClN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "428.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1(CCN(CC1)CC2=CC=C(C=C2)NC(=O)C)CC3=CC=CC=C3Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1(CCN(CC1)CC2=CC=C(C=C2)NC(=O)C)CC3=CC=CC=C3Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 586, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "428.1866705" } }, count { heavy-atom 30, 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 } } }