PC-Compounds ::= { { id { id cid 70634346 }, 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 }, element { o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 14, 20, 16, 21, 4, 5, 9, 8, 7, 13, 8, 9, 11, 10, 15, 12, 22, 19, 23, 24, 14, 25, 16, 26, 17, 27, 16, 18, 28, 18, 29, 33, 30, 31, 32, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { 2, 10, 0 }, { 2, 10, 0 }, { 61279, 10, -4 }, { 55443, 10, -4 }, { 71279, 10, -4 }, { 45981, 10, -4 }, { 76279, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 76279, 10, -4 }, { 2866, 10, -3 }, { 86279, 10, -4 }, { 2866, 10, -3 }, { 86279, 10, -4 }, { 91279, 10, -4 }, { 76279, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 57369, 10, -4 }, { 6653, 10, -3 }, { 6653, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 73179, 10, -4 }, { 89379, 10, -4 }, { 89379, 10, -4 }, { 7091, 10, -3 }, { 79379, 10, -4 }, { 81648, 10, -4 }, { 97479, 10, -4 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { 1299, 10, -3 }, { -701, 10, -3 }, { 299, 10, -3 }, { -5057, 10, -4 }, { 299, 10, -3 }, { 799, 10, -3 }, { -567, 10, -3 }, { -201, 10, -3 }, { 11038, 10, -4 }, { -1433, 10, -3 }, { 1299, 10, -3 }, { -701, 10, -3 }, { 11651, 10, -4 }, { 799, 10, -3 }, { -567, 10, -3 }, { -201, 10, -3 }, { 11651, 10, -4 }, { 299, 10, -3 }, { -2299, 10, -3 }, { 2299, 10, -3 }, { -1701, 10, -3 }, { 16931, 10, -4 }, { -10345, 10, -4 }, { -18315, 10, -4 }, { 1919, 10, -3 }, { -1321, 10, -3 }, { 1702, 10, -3 }, { -11039, 10, -4 }, { 1702, 10, -3 }, { -2609, 10, -3 }, { -2836, 10, -3 }, { -1989, 10, -3 }, { 299, 10, -3 }, { 2299, 10, -3 }, { 2919, 10, -3 }, { 2299, 10, -3 }, { -1701, 10, -3 }, { -2321, 10, -3 }, { -1701, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 11, 12, 13, 14, 15, 17 }, aid2 { 4, 9, 8, 7, 13, 8, 9, 11, 15, 12, 14, 16, 17, 16, 18, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 339, 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 3 }, { 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 0 }, { 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 '00000371E07B30000000000000000000000000000001600000003060 0000000000005801F400001E00080000000C0CC19E063EC6F2080400A20334674400920C2031A2 001898203EEC980D26E2C4F1DB84B42A66C819CAE807B0D0930E20400102000240004080020400 048000000000000000'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 "2-(2-ethylphenyl)-5,6-dimethoxy-indazole" }, { 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 "2-(2-ethylphenyl)-5,6-dimethoxyindazole" }, { 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 "2-(2-ethylphenyl)-5,6-dimethoxyindazole" }, { 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 "2-(2-ethylphenyl)-5,6-dimethoxyindazole" }, { 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 "2-(2-ethylphenyl)-5,6-dimethoxy-indazole" }, { 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 "2-(2-ethylphenyl)-5,6-dimethoxy-indazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H18N2O2/c1-4-12-7-5-6-8-15(12)19-11-13-9-16(20 -2)17(21-3)10-14(13)18-19/h5-11H,4H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AYUHYQSEVPRPEN-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 { 4, 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 "282.136827821" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H18N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "282.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC=CC=C1N2C=C3C=C(C(=CC3=N2)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 "CCC1=CC=CC=C1N2C=C3C=C(C(=CC3=N2)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 { 363, 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 "282.136827821" } }, count { heavy-atom 21, 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 } } }