PC-Compounds ::= { { id { id cid 646328 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18 }, aid2 { 11, 14, 11, 12, 13, 18, 9, 10, 12, 7, 8, 11, 19, 9, 20, 21, 10, 22, 23, 24, 25, 26, 27, 13, 15, 16, 28, 29, 17, 30, 31, 32, 33, 18, 34, 35 }, 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, double, single, single, single, single, 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 }, conformers { { x { { 53147, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 34782, 10, -4 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 26691, 10, -4 }, { 61808, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 39118, 10, -4 }, { 33706, 10, -4 }, { 29721, 10, -4 }, { 59253, 10, -4 }, { 55268, 10, -4 }, { 29721, 10, -4 }, { 33706, 10, -4 }, { 55268, 10, -4 }, { 59253, 10, -4 }, { 51027, 10, -4 }, { 47042, 10, -4 }, { 25402, 10, -4 }, { 64908, 10, -4 }, { 67177, 10, -4 }, { 58708, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 } }, y { { 23512, 10, -4 }, { 23512, 10, -4 }, { -26488, 10, -4 }, { -36433, 10, -4 }, { -11488, 10, -4 }, { 8512, 10, -4 }, { 3512, 10, -4 }, { 3512, 10, -4 }, { -6488, 10, -4 }, { -6488, 10, -4 }, { 18512, 10, -4 }, { -21488, 10, -4 }, { -26488, 10, -4 }, { 33512, 10, -4 }, { -2242, 10, -3 }, { 38512, 10, -4 }, { -29852, 10, -4 }, { -38512, 10, -4 }, { 11612, 10, -4 }, { 9338, 10, -4 }, { 2436, 10, -4 }, { 2436, 10, -4 }, { 9338, 10, -4 }, { -5411, 10, -4 }, { -12314, 10, -4 }, { -12314, 10, -4 }, { -5411, 10, -4 }, { 39338, 10, -4 }, { 32436, 10, -4 }, { -16356, 10, -4 }, { 33143, 10, -4 }, { 41612, 10, -4 }, { 43882, 10, -4 }, { -29204, 10, -4 }, { -44176, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 13, 15, 17 }, aid2 { 13, 18, 15, 17, 18 } } } } } }, 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 { 31, 10, 1 } }, { 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 0 }, { 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 4 }, { 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 '00000371E07238000000000000000000000000000001200000002C00 00000000000000018000001E00000000000D04E19006320C830004408800A9D298028208002420 00088801CE0CC80E263284B53F871928E4C61198A986BC17020A00000000000000000000000000 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-(furan-2-carbonyl)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-[2-furanyl(oxo)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-(furan-2-carbonyl)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-(furan-2-carbonyl)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-(furan-2-ylcarbonyl)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-(2-furoyl)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/C13H17NO4/c1-2-17-13(16)10-5-7-14(8-6-10)12(15)11 -4-3-9-18-11/h3-4,9-10H,2,5-8H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GZBGPLYWYCOXHU-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 { 15, 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 "251.11575802" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H17NO4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "251.28" }, { 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)C1CCN(CC1)C(=O)C2=CC=CO2" }, { 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)C1CCN(CC1)C(=O)C2=CC=CO2" }, { 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 { 598, 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 "251.11575802" } }, count { heavy-atom 18, 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 } } }