PC-Compounds ::= { { id { id cid 648856 }, 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 }, element { o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24 }, aid2 { 10, 11, 14, 14, 16, 30, 5, 19, 24, 7, 7, 24, 9, 10, 13, 11, 12, 14, 15, 17, 25, 26, 27, 28, 18, 29, 20, 21, 18, 31, 32, 22, 23, 22, 33, 23, 34, 35, 36, 37 }, order { single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, 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 }, conformers { { x { { 46783, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 107619, 10, -4 }, { 113497, 10, -4 }, { 123007, 10, -4 }, { 123007, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 49889, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 77619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 97619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 113497, 10, -4 }, { 2866, 10, -3 }, { 55783, 10, -4 }, { 51815, 10, -4 }, { 43996, 10, -4 }, { 2866, 10, -3 }, { 64519, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 111581, 10, -4 } }, y { { -8163, 10, -4 }, { 8544, 10, -4 }, { -8776, 10, -4 }, { -8776, 10, -4 }, { -16866, 10, -4 }, { -3776, 10, -4 }, { -13776, 10, -4 }, { 7931, 10, -4 }, { 4884, 10, -4 }, { -116, 10, -4 }, { -5116, 10, -4 }, { 9884, 10, -4 }, { 17436, 10, -4 }, { -116, 10, -4 }, { -10116, 10, -4 }, { -8776, 10, -4 }, { 4884, 10, -4 }, { -5116, 10, -4 }, { -8776, 10, -4 }, { -116, 10, -4 }, { -17436, 10, -4 }, { -116, 10, -4 }, { -17436, 10, -4 }, { -686, 10, -4 }, { 16084, 10, -4 }, { 1551, 10, -3 }, { 2333, 10, -3 }, { 19363, 10, -4 }, { -16316, 10, -4 }, { -14146, 10, -4 }, { 7984, 10, -4 }, { -8216, 10, -4 }, { 5253, 10, -4 }, { -22806, 10, -4 }, { 5253, 10, -4 }, { -22806, 10, -4 }, { 521, 10, -3 } }, 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, 4, 4, 5, 6, 6, 8, 8, 9, 9, 11, 12, 15, 16, 16, 17, 19, 19, 20, 21 }, aid2 { 10, 11, 5, 24, 7, 7, 24, 9, 10, 11, 12, 15, 17, 18, 20, 21, 18, 22, 23, 22, 23 } } } } } }, 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 { 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 3 }, { 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 '00000371C07BB0000000000000000000000000000001624000003060 0000000000004801FC00001E00180000000C0C81980437D6C6C80440AA02A5537402820C2335A2 801D8801CE6CC88E2632C4BDBF873928E4D413D8E9A798DFE2EE80008000000800000001000000 100000000000000000'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 "3-methyl-N-[4-(tetrazol-1-yl)phenyl]benzofuran-2-carboxami de" }, { 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 "3-methyl-N-[4-(1-tetrazolyl)phenyl]-2-benzofurancarboxamide" }, { 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 "3-methyl-N-[4-(tetrazol-1-yl)phenyl]-1-benzofuran-2 -carboxamide" }, { 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 "3-methyl-N-[4-(tetrazol-1-yl)phenyl]-1-benzofuran-2-carbox amide" }, { 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 "3-methyl-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]-1-benzofuran- 2-carboxamide" }, { 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 "3-methyl-N-[4-(tetrazol-1-yl)phenyl]coumarilamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H13N5O2/c1-11-14-4-2-3-5-15(14)24-16(11)17(23) 19-12-6-8-13(9-7-12)22-10-18-20-21-22/h2-10H,1H3,(H,19,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UFNWNQKMTUROKZ-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 { 32, 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 "319.10692467" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H13N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "319.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(OC2=CC=CC=C12)C(=O)NC3=CC=C(C=C3)N4C=NN=N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(OC2=CC=CC=C12)C(=O)NC3=CC=C(C=C3)N4C=NN=N4" }, { 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 { 858, 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 "319.10692467" } }, count { heavy-atom 24, 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 } } }