PC-Compounds ::= { { id { id cid 5904397 }, 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, 51, 52 }, element { o, o, o, o, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 12, 15, 21, 14, 15, 16, 19, 38, 26, 51, 52, 8, 9, 10, 11, 12, 15, 27, 14, 28, 29, 30, 31, 32, 33, 34, 35, 13, 14, 16, 17, 18, 36, 37, 20, 39, 40, 22, 23, 41, 42, 43, 44, 45, 46, 24, 47, 25, 48, 26, 49, 26, 50 }, order { double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 12, bottom 15, below 27, parity any, type tetrahedral }, planar { left 13, ltop 12, lbottom 14, right 16, rtop 17, rbottom 5, parity opposite, type planar } }, 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, 51, 52 }, conformers { { x { { 3732, 10, -3 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 59641, 10, -4 }, { 49641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 54272, 10, -4 }, { 62741, 10, -4 }, { 6501, 10, -3 }, { 44272, 10, -4 }, { 46541, 10, -4 }, { 5501, 10, -3 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 68671, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 68671, 10, -4 }, { 57932, 10, -4 } }, y { { -1405, 10, -3 }, { -2905, 10, -3 }, { -1405, 10, -3 }, { -4405, 10, -3 }, { 95, 10, -3 }, { 4095, 10, -3 }, { -3405, 10, -3 }, { -2905, 10, -3 }, { -2905, 10, -3 }, { -4271, 10, -3 }, { -4271, 10, -3 }, { -1905, 10, -3 }, { -1405, 10, -3 }, { -1905, 10, -3 }, { -3405, 10, -3 }, { -405, 10, -3 }, { 95, 10, -3 }, { 1095, 10, -3 }, { 1095, 10, -3 }, { 1595, 10, -3 }, { -3405, 10, -3 }, { 1595, 10, -3 }, { 1595, 10, -3 }, { 2595, 10, -3 }, { 2595, 10, -3 }, { 3095, 10, -3 }, { -3525, 10, -3 }, { -34876, 10, -4 }, { -27973, 10, -4 }, { -4581, 10, -3 }, { -4808, 10, -3 }, { -3961, 10, -3 }, { -3961, 10, -3 }, { -4808, 10, -3 }, { -4581, 10, -3 }, { 2027, 10, -4 }, { -4876, 10, -4 }, { -215, 10, -3 }, { 9873, 10, -4 }, { 16776, 10, -4 }, { 21319, 10, -4 }, { 1905, 10, -3 }, { 10581, 10, -4 }, { -28681, 10, -4 }, { -3715, 10, -3 }, { -39419, 10, -4 }, { 1285, 10, -3 }, { 1285, 10, -3 }, { 2905, 10, -3 }, { 2905, 10, -3 }, { 4405, 10, -3 }, { 4405, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 19, 19, 22, 23, 24, 25 }, aid2 { 15, 22, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 601, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B38000000000000000000000000000000000000003060 00000000000000010000001E00100000000F0C81900232C882C004008802A4D248008200002102 000888010064C8082036C8919184200864B000C8C94798CEE0AF80008000000000000001000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl (5E)-5-[1-(4-aminoanilino)butylidene]-2,2-dimethyl-4,6-dioxo-cyclohexanecarbo xylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-[1-(4-aminoanilino)butylidene]-2,2-dimethyl-4,6-dio xo-1-cyclohexanecarboxylic acid methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl (5E)-5-[1-(4-aminoanilino)butylidene]-2,2-dimethyl-4,6-dioxocyclohexan e-1-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl (5E)-5-[1-(4-aminoanilino)butylidene]-2,2-dimethyl-4,6-dioxocyclohexane-1-car boxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl (5E)-5-[1-[(4-aminophenyl)amino]butylidene]-2,2-dimethyl-4,6-bis(oxidanyliden e)cyclohexane-1-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-[1-(4-aminoanilino)butylidene]-4,6-diketo-2,2-dimet hyl-cyclohexanecarboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H26N2O4/c1-5-6-14(22-13-9-7-12(21)8-10-13)16-1 5(23)11-20(2,3)17(18(16)24)19(25)26-4/h7-10,17,22H,5-6,11,21H2,1-4H3/b16-14+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ROSACZVAPBIXQQ-JQIJEIRASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 32, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "358.18925731" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H26N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "358.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC(=C1C(=O)CC(C(C1=O)C(=O)OC)(C)C)NC2=CC=C(C=C2)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC/C(=C\1/C(=O)CC(C(C1=O)C(=O)OC)(C)C)/NC2=CC=C(C=C2)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 985, 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 "358.18925731" } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }