PC-Compounds ::= { { id { id cid 66824847 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 16, 17, 15, 7, 7, 8, 9, 13, 14, 15, 40, 25, 10, 26, 27, 11, 28, 29, 12, 30, 31, 12, 32, 33, 34, 35, 14, 36, 37, 38, 39, 16, 18, 19, 20, 19, 41, 42, 21, 22, 23, 43, 24, 44, 25, 45, 25, 46 }, order { single, single, double, single, 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, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 42232, 10, -4 }, { 29499, 10, -4 }, { 58982, 10, -4 }, { 41662, 10, -4 }, { 35823, 10, -4 }, { 43511, 10, -4 }, { 50322, 10, -4 }, { 3989, 10, -3 }, { 25878, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 24067, 10, -4 }, { 41701, 10, -4 }, { 37634, 10, -4 }, { 39444, 10, -4 }, { 45322, 10, -4 }, { 50322, 10, -4 }, { 55322, 10, -4 }, { 58412, 10, -4 }, { 50322, 10, -4 }, { 41662, 10, -4 }, { 58982, 10, -4 }, { 41662, 10, -4 }, { 58982, 10, -4 }, { 50322, 10, -4 }, { 4503, 10, -3 }, { 44197, 10, -4 }, { 20305, 10, -4 }, { 27587, 10, -4 }, { 39585, 10, -4 }, { 32304, 10, -4 }, { 1486, 10, -3 }, { 15693, 10, -4 }, { 245, 10, -2 }, { 18052, 10, -4 }, { 46841, 10, -4 }, { 46008, 10, -4 }, { 32494, 10, -4 }, { 33327, 10, -4 }, { 49677, 10, -4 }, { 58966, 10, -4 }, { 64309, 10, -4 }, { 36292, 10, -4 }, { 64352, 10, -4 }, { 36292, 10, -4 }, { 64352, 10, -4 } }, y { { -92, 10, -2 }, { 7356, 10, -4 }, { -60078, 10, -4 }, { -60078, 10, -4 }, { 42852, 10, -4 }, { 17536, 10, -4 }, { -55078, 10, -4 }, { 51988, 10, -4 }, { 41807, 10, -4 }, { 60078, 10, -4 }, { 49897, 10, -4 }, { 59032, 10, -4 }, { 34762, 10, -4 }, { 25626, 10, -4 }, { 8401, 10, -4 }, { 311, 10, -4 }, { -15078, 10, -4 }, { 311, 10, -4 }, { -92, 10, -2 }, { -25078, 10, -4 }, { -30078, 10, -4 }, { -30078, 10, -4 }, { -40078, 10, -4 }, { -40078, 10, -4 }, { -45078, 10, -4 }, { 48521, 10, -4 }, { 56448, 10, -4 }, { 39089, 10, -4 }, { 35847, 10, -4 }, { 62796, 10, -4 }, { 66038, 10, -4 }, { 53364, 10, -4 }, { 45437, 10, -4 }, { 65217, 10, -4 }, { 60532, 10, -4 }, { 31295, 10, -4 }, { 39222, 10, -4 }, { 29094, 10, -4 }, { 21167, 10, -4 }, { 18184, 10, -4 }, { 5327, 10, -4 }, { -11116, 10, -4 }, { -26978, 10, -4 }, { -26978, 10, -4 }, { -43178, 10, -4 }, { -43178, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 16, 17, 18, 20, 20, 21, 22, 23, 24 }, aid2 { 16, 17, 18, 19, 19, 21, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 454, 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 "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 5 }, { 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 "2021.05.07" }, value binary '00000371E07B38000000000000000000000000000001200000003C40 0000000000000001C000001E00140000000C0CC1980430C483D044408902A55253028208002422 00288881CE6CCA0E663284B5BF973928E4D61198E98798DFF3FE08000000000000001000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-(4-nitrophenyl)-N-[2-(1-piperidyl)ethyl]furan-2-carboxam ide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-(4-nitrophenyl)-N-[2-(1-piperidinyl)ethyl]-2-furancarbox amide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)furan-2- carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)furan-2-carboxa mide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)furan-2-carboxa mide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-(4-nitrophenyl)-N-(2-piperidinoethyl)-2-furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H21N3O4/c22-18(19-10-13-20-11-2-1-3-12-20)17-9 -8-16(25-17)14-4-6-15(7-5-14)21(23)24/h4-9H,1-3,10-13H2,(H,19,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YBSMVTOGNJTNOZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "343.15320616" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H21N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "343.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(CC1)CCNC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(CC1)CCNC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 913, 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 "343.15320616" } }, count { heavy-atom 25, 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 } } }