PC-Compounds ::= { { id { id cid 25093465 }, 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, 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, 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, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 18, 18, 18, 19, 19, 19, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 21, 25, 20, 19, 20, 42, 5, 21, 25, 7, 8, 9, 12, 13, 11, 18, 10, 30, 15, 21, 15, 31, 16, 32, 17, 33, 16, 17, 20, 34, 35, 36, 37, 38, 39, 22, 40, 41, 23, 24, 26, 43, 27, 44, 29, 28, 45, 28, 46, 47, 48, 49, 50 }, order { single, single, double, single, single, single, single, double, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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 { { 36636, 10, -4 }, { 54432, 10, -4 }, { 71753, 10, -4 }, { 44727, 10, -4 }, { 34945, 10, -4 }, { 63092, 10, -4 }, { 63092, 10, -4 }, { 71753, 10, -4 }, { 54432, 10, -4 }, { 54432, 10, -4 }, { 71753, 10, -4 }, { 54432, 10, -4 }, { 71753, 10, -4 }, { 63092, 10, -4 }, { 63092, 10, -4 }, { 54432, 10, -4 }, { 71753, 10, -4 }, { 80413, 10, -4 }, { 71753, 10, -4 }, { 63092, 10, -4 }, { 45772, 10, -4 }, { 80413, 10, -4 }, { 80413, 10, -4 }, { 89073, 10, -4 }, { 29945, 10, -4 }, { 89073, 10, -4 }, { 97734, 10, -4 }, { 97734, 10, -4 }, { 2, 10, 0 }, { 49063, 10, -4 }, { 77122, 10, -4 }, { 49063, 10, -4 }, { 77122, 10, -4 }, { 63092, 10, -4 }, { 49063, 10, -4 }, { 77122, 10, -4 }, { 83513, 10, -4 }, { 85782, 10, -4 }, { 77313, 10, -4 }, { 69632, 10, -4 }, { 65647, 10, -4 }, { 77122, 10, -4 }, { 75044, 10, -4 }, { 89073, 10, -4 }, { 89073, 10, -4 }, { 103103, 10, -4 }, { 103103, 10, -4 }, { 20648, 10, -4 }, { 13834, 10, -4 }, { 19352, 10, -4 } }, y { { -3742, 10, -3 }, { 23512, 10, -4 }, { 23512, 10, -4 }, { -51433, 10, -4 }, { -53512, 10, -4 }, { -21488, 10, -4 }, { -11488, 10, -4 }, { -26488, 10, -4 }, { -26488, 10, -4 }, { -36488, 10, -4 }, { -36488, 10, -4 }, { -6488, 10, -4 }, { -6488, 10, -4 }, { 8512, 10, -4 }, { -41488, 10, -4 }, { 3512, 10, -4 }, { 3512, 10, -4 }, { -21488, 10, -4 }, { 33512, 10, -4 }, { 18512, 10, -4 }, { -41488, 10, -4 }, { 38512, 10, -4 }, { 48512, 10, -4 }, { 33512, 10, -4 }, { -44852, 10, -4 }, { 53512, 10, -4 }, { 38512, 10, -4 }, { 48512, 10, -4 }, { -43807, 10, -4 }, { -23388, 10, -4 }, { -39588, 10, -4 }, { -9588, 10, -4 }, { -9588, 10, -4 }, { -47688, 10, -4 }, { 6612, 10, -4 }, { 6612, 10, -4 }, { -26857, 10, -4 }, { -18388, 10, -4 }, { -16118, 10, -4 }, { 39338, 10, -4 }, { 32436, 10, -4 }, { 20412, 10, -4 }, { 51612, 10, -4 }, { 27312, 10, -4 }, { 59712, 10, -4 }, { 35412, 10, -4 }, { 51612, 10, -4 }, { -37641, 10, -4 }, { -43159, 10, -4 }, { -49973, 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, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 6, 6, 7, 7, 8, 9, 10, 11, 12, 13, 14, 14, 22, 22, 23, 24, 26, 27 }, aid2 { 21, 25, 5, 21, 25, 8, 9, 12, 13, 11, 10, 15, 15, 16, 17, 16, 17, 23, 24, 26, 27, 28, 28 } } } } } }, 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 { 528, 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 4 }, { 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 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 "2021.10.14" }, value binary '00000371E07B30000000000000000000000000000001600000003060 C000000000000001D400001E00180000000C00C19A04320082C00440AA02217210009200002C00 001A88A1380CD80826B280B5198E310864CE0188A98798C8F08EC0000200001000008000040000 200000000000000000'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-benzyl-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phen 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 "4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(ph enylmethyl)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-benzyl-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2- yl)phenyl]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-benzyl-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phen 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 "4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(ph enylmethyl)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-benzyl-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phen 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/C24H21N3O2/c1-16-8-9-21(24-27-26-17(2)29-24)14-22 (16)19-10-12-20(13-11-19)23(28)25-15-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,25,2 8)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QPHJAKYGFBAGRJ-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 { 46, 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 "383.16337692" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H21N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "383.4" }, { 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(C=C(C=C1)C2=NN=C(O2)C)C3=CC=C(C=C3)C(=O)NCC4=CC=CC=C4" }, { 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(C=C(C=C1)C2=NN=C(O2)C)C3=CC=C(C=C3)C(=O)NCC4=CC=CC=C4" }, { 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 { 68, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "383.16337692" } }, 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 } } }