PC-Compounds ::= { { id { id cid 42216585 }, 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 }, element { 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, 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, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 25, 26, 26, 26 }, aid2 { 15, 18, 15, 25, 13, 14, 16, 24, 25, 53, 8, 9, 10, 27, 8, 11, 12, 15, 28, 29, 10, 30, 31, 32, 33, 13, 34, 35, 14, 36, 37, 38, 39, 40, 41, 17, 42, 43, 19, 20, 21, 44, 45, 22, 46, 23, 47, 48, 49, 50, 24, 51, 24, 52, 26, 54, 55, 56 }, order { 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, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 5866, 10, -3 }, { 4366, 10, -3 }, { 69641, 10, -4 }, { 4366, 10, -3 }, { 78301, 10, -4 }, { 2866, 10, -3 }, { 4366, 10, -3 }, { 3866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 5232, 10, -3 }, { 35, 10, -1 }, { 5232, 10, -3 }, { 35, 10, -1 }, { 4866, 10, -3 }, { 4366, 10, -3 }, { 5232, 10, -3 }, { 6366, 10, -3 }, { 5232, 10, -3 }, { 60981, 10, -4 }, { 7366, 10, -3 }, { 60981, 10, -4 }, { 69641, 10, -4 }, { 69641, 10, -4 }, { 78301, 10, -4 }, { 86962, 10, -4 }, { 30265, 10, -4 }, { 44486, 10, -4 }, { 37584, 10, -4 }, { 2212, 10, -3 }, { 13894, 10, -4 }, { 13894, 10, -4 }, { 2212, 10, -3 }, { 58426, 10, -4 }, { 54441, 10, -4 }, { 3288, 10, -3 }, { 28894, 10, -4 }, { 54441, 10, -4 }, { 58426, 10, -4 }, { 28894, 10, -4 }, { 3288, 10, -3 }, { 37554, 10, -4 }, { 4154, 10, -3 }, { 64737, 10, -4 }, { 57834, 10, -4 }, { 46951, 10, -4 }, { 60981, 10, -4 }, { 7366, 10, -3 }, { 7986, 10, -3 }, { 7366, 10, -3 }, { 60981, 10, -4 }, { 7501, 10, -3 }, { 83671, 10, -4 }, { 83862, 10, -4 }, { 92331, 10, -4 }, { 90062, 10, -4 } }, y { { 325, 10, -2 }, { 4116, 10, -3 }, { -4116, 10, -3 }, { 384, 10, -3 }, { -2616, 10, -3 }, { 325, 10, -2 }, { 2384, 10, -3 }, { 325, 10, -2 }, { 375, 10, -2 }, { 275, 10, -2 }, { 1884, 10, -3 }, { 1884, 10, -3 }, { 884, 10, -3 }, { 884, 10, -3 }, { 325, 10, -2 }, { -616, 10, -3 }, { -1116, 10, -3 }, { 4116, 10, -3 }, { -2116, 10, -3 }, { -616, 10, -3 }, { 4116, 10, -3 }, { -2616, 10, -3 }, { -1116, 10, -3 }, { -2116, 10, -3 }, { -3616, 10, -3 }, { -4116, 10, -3 }, { 26511, 10, -4 }, { 3462, 10, -3 }, { 38606, 10, -4 }, { 43326, 10, -4 }, { 38577, 10, -4 }, { 26423, 10, -4 }, { 21674, 10, -4 }, { 17763, 10, -4 }, { 24666, 10, -4 }, { 24666, 10, -4 }, { 17763, 10, -4 }, { 3014, 10, -4 }, { 9916, 10, -4 }, { 9916, 10, -4 }, { 3014, 10, -4 }, { -5084, 10, -4 }, { -11986, 10, -4 }, { 47266, 10, -4 }, { 43281, 10, -4 }, { -2426, 10, -3 }, { 4, 10, -3 }, { 3496, 10, -3 }, { 4116, 10, -3 }, { 4736, 10, -3 }, { -3236, 10, -3 }, { -806, 10, -3 }, { -2306, 10, -3 }, { -4653, 10, -3 }, { -4426, 10, -3 }, { -35791, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 19, 20, 22, 23 }, aid2 { 19, 20, 22, 23, 24, 24 } } } } } }, 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 { 488, 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 '00000371E07B30000000000000000000000018000000000000003C40 00000000000000010000001E00100000000F08E1980632C883C00400880225D258008200002102 00088801086488082032C09191862008649400C8C807BCC8000F08000000000000001000000000 000000000000000000'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-(cyclopropylmethyl)piperidine-4-carboxylate" }, { 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-(cyclopropylmethyl)-4-pipe ridinecarboxylic 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-(cyclopropylmethyl)piperidine-4-carboxylate" }, { 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-(cyclopropylmethyl)piperidine-4-carboxylate" }, { 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-(cyclopropylmethyl)piperidine-4-carboxylate" }, { 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-(cyclopropylmethyl)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/C21H30N2O3/c1-3-26-20(25)21(14-17-4-5-17)10-12-23 (13-11-21)15-18-6-8-19(9-7-18)22-16(2)24/h6-9,17H,3-5,10-15H2,1-2H3,(H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MEXRLKSFZPBPBO-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 { 29, 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 "358.22564282" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H30N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "358.5" }, { 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)CC3CC3" }, { 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)CC3CC3" }, { 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 "358.22564282" } }, count { heavy-atom 26, 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 } } }