PC-Compounds ::= { { id { id cid 28503661 }, 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 }, 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 }, charge { { aid 2, value -1 }, { aid 3, value -1 }, { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 13, 19, 17, 18, 29, 29, 8, 14, 33, 9, 15, 34, 17, 18, 11, 12, 13, 30, 14, 17, 15, 18, 16, 21, 22, 20, 31, 20, 23, 32, 35, 36, 37, 38, 39, 40, 24, 25, 26, 41, 27, 42, 28, 43, 28, 44, 29 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 53929, 10, -4 }, { 42118, 10, -4 }, { 40264, 10, -4 }, { 70679, 10, -4 }, { 53359, 10, -4 }, { 66036, 10, -4 }, { 25369, 10, -4 }, { 569, 10, -2 }, { 26415, 10, -4 }, { 51141, 10, -4 }, { 55209, 10, -4 }, { 41196, 10, -4 }, { 57019, 10, -4 }, { 6499, 10, -3 }, { 34505, 10, -4 }, { 67019, 10, -4 }, { 50209, 10, -4 }, { 36196, 10, -4 }, { 62019, 10, -4 }, { 70109, 10, -4 }, { 72422, 10, -4 }, { 31415, 10, -4 }, { 62019, 10, -4 }, { 70679, 10, -4 }, { 53359, 10, -4 }, { 70679, 10, -4 }, { 53359, 10, -4 }, { 62019, 10, -4 }, { 62019, 10, -4 }, { 57307, 10, -4 }, { 70664, 10, -4 }, { 76006, 10, -4 }, { 71405, 10, -4 }, { 2, 10, 0 }, { 68273, 10, -4 }, { 77029, 10, -4 }, { 7657, 10, -3 }, { 37311, 10, -4 }, { 29499, 10, -4 }, { 25518, 10, -4 }, { 76049, 10, -4 }, { 4799, 10, -3 }, { 76049, 10, -4 }, { 4799, 10, -3 } }, y { { 4025, 10, -4 }, { 45299, 10, -4 }, { 2785, 10, -4 }, { -46853, 10, -4 }, { -46853, 10, -4 }, { 42786, 10, -4 }, { 23944, 10, -4 }, { 46853, 10, -4 }, { 13999, 10, -4 }, { 21626, 10, -4 }, { 30761, 10, -4 }, { 2058, 10, -3 }, { 13536, 10, -4 }, { 3284, 10, -3 }, { 28012, 10, -4 }, { 13536, 10, -4 }, { 39421, 10, -4 }, { 1192, 10, -3 }, { -1853, 10, -4 }, { 4025, 10, -4 }, { 26149, 10, -4 }, { 37522, 10, -4 }, { -11853, 10, -4 }, { -16853, 10, -4 }, { -16853, 10, -4 }, { -26853, 10, -4 }, { -26853, 10, -4 }, { -31853, 10, -4 }, { -41853, 10, -4 }, { 22274, 10, -4 }, { 18551, 10, -4 }, { 2109, 10, -4 }, { 45886, 10, -4 }, { 27044, 10, -4 }, { 21542, 10, -4 }, { 22, 10, -1 }, { 30756, 10, -4 }, { 39438, 10, -4 }, { 43419, 10, -4 }, { 35606, 10, -4 }, { -13753, 10, -4 }, { -13753, 10, -4 }, { -29953, 10, -4 }, { -29953, 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, 16, 19, 23, 23, 24, 25, 26, 27 }, aid2 { 13, 19, 8, 14, 9, 15, 17, 18, 14, 17, 15, 18, 16, 20, 20, 24, 25, 26, 27, 28, 28 } } } } } }, charge -3, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 558, 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 2 }, { 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 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 "2021.05.07" }, value binary '00000371C07BB800000000000000000000000000000162C480003000 0000000000000001FC00001E00180000000D0C819E00328C90630440AA03A4F24800920C002420 0018B921364CD80C263284F5DA82BD20E6D81908E987FEF8F18EC0000000000000008000000000 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 "4-[5-[bis(5-methyl-3-oxido-1H-pyrazol-4-yl)methyl]-2-furyl ]benzoate" }, { 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 "4-[5-[bis(5-methyl-3-oxido-1H-pyrazol-4-yl)methyl]-2-furan yl]benzoate" }, { 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 "4-[5-[bis(5-methyl-3-oxido-1H-pyrazol-4-yl)methyl]f uran-2-yl]benzoate" }, { 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 "4-[5-[bis(5-methyl-3-oxido-1H-pyrazol-4-yl)methyl]furan-2- yl]benzoate" }, { 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 "4-[5-[bis(5-methyl-3-oxidanidyl-1H-pyrazol-4-yl)methyl]fur an-2-yl]benzoate" }, { 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 "4-[5-[bis(5-methyl-3-oxido-1H-pyrazol-4-yl)methyl]-2-furyl ]benzoate" }, { 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)11-3-5-12(6-4-11)20(27)28/h3-8,17H,1-2H3,(H,27,28)(H 2,21,23,25)(H2,22,24,26)/p-3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MVKCLHVAAFTEKA-UHFFFAOYSA-K" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 49, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "391.10424459" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H15N4O5-3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "391.4" }, { 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(=NN1)[O-])C(C2=CC=C(O2)C3=CC=C(C=C3)C(=O)[O-])C4=C (NN=C4[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(=NN1)[O-])C(C2=CC=C(O2)C3=CC=C(C=C3)C(=O)[O-])C4=C (NN=C4[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 { 157, 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 "391.10424459" } }, 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 } } }