PC-Compounds ::= { { id { id cid 49790770 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 17, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 9, 14, 16, 24, 28, 25, 29, 16, 17, 36, 7, 20, 27, 21, 9, 10, 13, 11, 12, 14, 15, 16, 20, 21, 18, 30, 31, 18, 32, 19, 33, 34, 35, 22, 23, 37, 38, 24, 39, 26, 40, 25, 26, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { 90084, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 102724, 10, -4 }, { 93219, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 90084, 10, -4 }, { 71962, 10, -4 }, { 93191, 10, -4 }, { 71962, 10, -4 }, { 9592, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 102706, 10, -4 }, { 87327, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 110824, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 10212, 10, -3 }, { 57932, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 57932, 10, -4 }, { 57932, 10, -4 }, { 107716, 10, -4 }, { 81127, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 11446, 10, -3 }, { 115846, 10, -4 }, { 107189, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 } }, y { { 6208, 10, -4 }, { -10745, 10, -4 }, { -20745, 10, -4 }, { -40745, 10, -4 }, { -10745, 10, -4 }, { 44881, 10, -4 }, { 47988, 10, -4 }, { 19255, 10, -4 }, { 9255, 10, -4 }, { 22302, 10, -4 }, { 4255, 10, -4 }, { 31808, 10, -4 }, { 24255, 10, -4 }, { 14255, 10, -4 }, { 9255, 10, -4 }, { -5745, 10, -4 }, { -20745, 10, -4 }, { 19255, 10, -4 }, { -25745, 10, -4 }, { 34881, 10, -4 }, { 39908, 10, -4 }, { -20745, 10, -4 }, { -35745, 10, -4 }, { -25745, 10, -4 }, { -35745, 10, -4 }, { -40745, 10, -4 }, { 50745, 10, -4 }, { -25745, 10, -4 }, { -50745, 10, -4 }, { 30455, 10, -4 }, { 14255, 10, -4 }, { 6155, 10, -4 }, { -26571, 10, -4 }, { -19668, 10, -4 }, { 22355, 10, -4 }, { -7645, 10, -4 }, { 31228, 10, -4 }, { 39919, 10, -4 }, { -14545, 10, -4 }, { -38845, 10, -4 }, { -46945, 10, -4 }, { 45723, 10, -4 }, { 54381, 10, -4 }, { 55767, 10, -4 }, { -20376, 10, -4 }, { -28845, 10, -4 }, { -31114, 10, -4 }, { -50745, 10, -4 }, { -56945, 10, -4 }, { -50745, 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, 8, 8, 8, 9, 10, 11, 12, 12, 13, 15, 19, 19, 22, 23, 24, 25 }, aid2 { 9, 14, 7, 20, 21, 9, 10, 13, 11, 14, 15, 20, 21, 18, 18, 22, 23, 24, 26, 25, 26 } } } } } }, 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 { 562, 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 6 }, { 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 '00000371E07B38000000000000000000000000000001624000003060 0000000000004801FC00001E00180000000C04E19A063E86D2C80440AA02B977D400920C0035A0 0018D8A12ECCD80D26BECCF55B86BD6AE6EE11CAE987BCD9F28EA0000300000840004000060000 108000000000000000'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 "N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)be nzofuran-7-carboxamide" }, { 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 "N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyl-4-pyrazolyl)-7 -benzofurancarboxamide" }, { 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 "N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methylpyrazol- 4-yl)-1-benzofuran-7-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 "N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)-1 -benzofuran-7-carboxamide" }, { 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 "N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)-1 -benzofuran-7-carboxamide" }, { 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 "3-(1-methylpyrazol-4-yl)-N-veratryl-benzofuran-7-carboxami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H21N3O4/c1-25-12-15(11-24-25)18-13-29-21-16(18 )5-4-6-17(21)22(26)23-10-14-7-8-19(27-2)20(9-14)28-3/h4-9,11-13H,10H2,1-3H3,(H ,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CIJHXRWUHHCSDV-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 "391.15320616" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H21N3O4" }, { 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 "CN1C=C(C=N1)C2=COC3=C2C=CC=C3C(=O)NCC4=CC(=C(C=C4)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C=C(C=N1)C2=COC3=C2C=CC=C3C(=O)NCC4=CC(=C(C=C4)OC)OC" }, { 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 { 785, 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 "391.15320616" } }, 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 } } }