PC-Compounds ::= { { id { id cid 7100780 }, 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 }, element { o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20 }, aid2 { 9, 11, 10, 10, 11, 21, 5, 9, 11, 19, 20, 10, 12, 13, 9, 14, 15, 16, 22, 17, 23, 19, 24, 20, 25, 18, 26, 18, 27, 28, 29, 30 }, order { single, single, double, single, single, single, single, double, double, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 40421, 10, -4 }, { 51646, 10, -4 }, { 37634, 10, -4 }, { 56602, 10, -4 }, { 53511, 10, -4 }, { 48511, 10, -4 }, { 35823, 10, -4 }, { 48511, 10, -4 }, { 48511, 10, -4 }, { 41701, 10, -4 }, { 43511, 10, -4 }, { 25878, 10, -4 }, { 3989, 10, -3 }, { 39851, 10, -4 }, { 57172, 10, -4 }, { 2, 10, 0 }, { 34013, 10, -4 }, { 24067, 10, -4 }, { 39851, 10, -4 }, { 57172, 10, -4 }, { 31468, 10, -4 }, { 23356, 10, -4 }, { 46056, 10, -4 }, { 34482, 10, -4 }, { 62541, 10, -4 }, { 13834, 10, -4 }, { 36534, 10, -4 }, { 20423, 10, -4 }, { 34482, 10, -4 }, { 62541, 10, -4 } }, y { { -8087, 10, -4 }, { 19694, 10, -4 }, { 9514, 10, -4 }, { -8087, 10, -4 }, { 1424, 10, -4 }, { -43965, 10, -4 }, { 26739, 10, -4 }, { -23965, 10, -4 }, { -13965, 10, -4 }, { 18649, 10, -4 }, { 1424, 10, -4 }, { 25694, 10, -4 }, { 35875, 10, -4 }, { -28965, 10, -4 }, { -28965, 10, -4 }, { 33784, 10, -4 }, { 43965, 10, -4 }, { 4292, 10, -3 }, { -38965, 10, -4 }, { -38965, 10, -4 }, { 8866, 10, -4 }, { 2003, 10, -3 }, { 36523, 10, -4 }, { -25865, 10, -4 }, { -25865, 10, -4 }, { 33136, 10, -4 }, { 49629, 10, -4 }, { 47936, 10, -4 }, { -42065, 10, -4 }, { -42065, 10, -4 } }, style { annotation { 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, 7, 7, 8, 8, 12, 13, 14, 15, 16, 17 }, aid2 { 9, 11, 5, 9, 11, 19, 20, 12, 13, 14, 15, 16, 17, 19, 20, 18, 18 } } } } } }, 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 { 327, 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 '00000371C073B0000000000000000000000000000001600000003C40 0000000000000001F000001E00180000000C00C19A043D9092C81440AA02317774009280223D02 201FD821386CD98826F2C0BD998C310874CD23C8E9873C88008E00000000000000000000000000 000000000000000000'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 "N-[5-(4-pyridyl)-1,3,4-oxadiazol-2-yl]benzamide" }, { 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 "N-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)benzamide" }, { 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 "N-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)benzamide" }, { 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 "N-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)benzamide" }, { 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 "N-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)benzamide" }, { 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 "N-[5-(4-pyridyl)-1,3,4-oxadiazol-2-yl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H10N4O2/c19-12(10-4-2-1-3-5-10)16-14-18-17-13( 20-14)11-6-8-15-9-7-11/h1-9H,(H,16,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PWTMPPJXTISSCI-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 { 15, 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 "266.08037557" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H10N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "266.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C(=O)NC2=NN=C(O2)C3=CC=NC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C(=O)NC2=NN=C(O2)C3=CC=NC=C3" }, { 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 { 809, 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 "266.08037557" } }, count { heavy-atom 20, 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 } } }