PC-Compounds ::= { { id { id cid 3151563 }, 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 }, element { o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 13, 19, 16, 17, 29, 47, 29, 8, 14, 32, 9, 15, 33, 16, 34, 17, 35, 11, 12, 13, 30, 14, 16, 15, 17, 18, 21, 22, 20, 31, 20, 23, 36, 37, 38, 39, 40, 41, 42, 24, 25, 26, 29, 27, 43, 28, 44, 28, 45, 46 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 53929, 10, -4 }, { 72422, 10, -4 }, { 40264, 10, -4 }, { 36038, 10, -4 }, { 44699, 10, -4 }, { 569, 10, -2 }, { 25369, 10, -4 }, { 66036, 10, -4 }, { 26415, 10, -4 }, { 51141, 10, -4 }, { 55209, 10, -4 }, { 41196, 10, -4 }, { 57019, 10, -4 }, { 50209, 10, -4 }, { 34505, 10, -4 }, { 6499, 10, -3 }, { 36196, 10, -4 }, { 67019, 10, -4 }, { 62019, 10, -4 }, { 70109, 10, -4 }, { 42118, 10, -4 }, { 31415, 10, -4 }, { 62019, 10, -4 }, { 53359, 10, -4 }, { 70679, 10, -4 }, { 53359, 10, -4 }, { 70679, 10, -4 }, { 62019, 10, -4 }, { 44699, 10, -4 }, { 57307, 10, -4 }, { 70664, 10, -4 }, { 55611, 10, -4 }, { 2, 10, 0 }, { 71405, 10, -4 }, { 21807, 10, -4 }, { 76006, 10, -4 }, { 45763, 10, -4 }, { 37103, 10, -4 }, { 38474, 10, -4 }, { 37311, 10, -4 }, { 29499, 10, -4 }, { 25518, 10, -4 }, { 76049, 10, -4 }, { 4799, 10, -3 }, { 76049, 10, -4 }, { 62019, 10, -4 }, { 36038, 10, -4 } }, y { { -6507, 10, -4 }, { 15617, 10, -4 }, { -7748, 10, -4 }, { -27385, 10, -4 }, { -12385, 10, -4 }, { 36321, 10, -4 }, { 13412, 10, -4 }, { 32253, 10, -4 }, { 3467, 10, -4 }, { 11094, 10, -4 }, { 20229, 10, -4 }, { 10048, 10, -4 }, { 3003, 10, -4 }, { 28889, 10, -4 }, { 1748, 10, -3 }, { 22308, 10, -4 }, { 1388, 10, -4 }, { 3003, 10, -4 }, { -12385, 10, -4 }, { -6507, 10, -4 }, { 34767, 10, -4 }, { 2699, 10, -3 }, { -22385, 10, -4 }, { -27385, 10, -4 }, { -27385, 10, -4 }, { -37385, 10, -4 }, { -37385, 10, -4 }, { -42385, 10, -4 }, { -22385, 10, -4 }, { 11742, 10, -4 }, { 8019, 10, -4 }, { 42385, 10, -4 }, { 16512, 10, -4 }, { 35353, 10, -4 }, { -682, 10, -4 }, { -8423, 10, -4 }, { 39783, 10, -4 }, { 38411, 10, -4 }, { 29751, 10, -4 }, { 28906, 10, -4 }, { 32887, 10, -4 }, { 25074, 10, -4 }, { -24285, 10, -4 }, { -40485, 10, -4 }, { -40485, 10, -4 }, { -48585, 10, -4 }, { -33585, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 7, 7, 8, 9, 11, 11, 12, 12, 13, 18, 19, 23, 23, 24, 25, 26, 27 }, aid2 { 13, 19, 8, 14, 9, 15, 16, 17, 14, 16, 15, 17, 18, 20, 20, 24, 25, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 765, 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 7 }, { 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 5 }, { 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 '00000371E07BB8000000000000000000000000000001220400003000 0000000000000001C000001E00180800000D0C819800320C806206408802A5D258008208002420 021AA8010608C80C263284B51A827920A4D01108B9C7FFCBF08E80000000001000000000000000 200000000000000000'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 "2-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2 -furyl]benzoic acid" }, { 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 "2-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2 -furanyl]benzoic acid" }, { 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 "2-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]fu ran-2-yl]benzoic acid" }, { 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 "2-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]fu ran-2-yl]benzoic acid" }, { 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 "2-[5-[bis(3-methyl-5-oxidanylidene-1,2-dihydropyrazol-4-yl )methyl]furan-2-yl]benzoic acid" }, { 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 "2-[5-[bis(3-keto-5-methyl-3-pyrazolin-4-yl)methyl]-2-furyl ]benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H18N4O5/c1-9-15(18(25)23-21-9)17(16-10(2)22-24 -19(16)26)14-8-7-13(29-14)11-5-3-4-6-12(11)20(27)28/h3-8,17H,1-2H3,(H,27,28)(H 2,21,23,25)(H2,22,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CAWIUJLJCIJYAF-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 { 2, 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 "394.12771969" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H18N4O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "394.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=O)NN1)C(C2=CC=C(O2)C3=CC=CC=C3C(=O)O)C4=C(NNC4=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=O)NN1)C(C2=CC=C(O2)C3=CC=CC=C3C(=O)O)C4=C(NNC4=O)C" }, { 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 { 133, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "394.12771969" } }, count { heavy-atom 29, 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 } } }