PC-Compounds ::= { { id { id cid 16188062 }, 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 }, element { cl, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 10, 7, 11, 7, 16, 11, 16, 8, 9, 27, 8, 26, 10, 12, 13, 11, 17, 28, 18, 29, 17, 18, 24, 16, 20, 21, 30, 31, 22, 23, 25, 22, 32, 23, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 3, bottom 8, below 26, parity any, type tetrahedral } }, 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 }, conformers { { x { { 30934, 10, -4 }, { 53147, 10, -4 }, { 48535, 10, -4 }, { 52215, 10, -4 }, { 65477, 10, -4 }, { 2866, 10, -3 }, { 46456, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 38366, 10, -4 }, { 48147, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 60125, 10, -4 }, { 58046, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 64283, 10, -4 }, { 69635, 10, -4 }, { 52693, 10, -4 }, { 71714, 10, -4 }, { 54772, 10, -4 }, { 2866, 10, -3 }, { 66362, 10, -4 }, { 41638, 10, -4 }, { 23291, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 74243, 10, -4 }, { 46797, 10, -4 }, { 77611, 10, -4 }, { 50165, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 60298, 10, -4 }, { 67651, 10, -4 }, { 72427, 10, -4 } }, y { { 34089, 10, -4 }, { 20817, 10, -4 }, { 3604, 10, -4 }, { 38612, 10, -4 }, { 7205, 10, -4 }, { 12453, 10, -4 }, { 13385, 10, -4 }, { 17453, 10, -4 }, { 2453, 10, -4 }, { 27398, 10, -4 }, { 29477, 10, -4 }, { -2547, 10, -4 }, { -2547, 10, -4 }, { -17547, 10, -4 }, { -9268, 10, -4 }, { 514, 10, -4 }, { -12547, 10, -4 }, { -12547, 10, -4 }, { -28831, 10, -4 }, { -12358, 10, -4 }, { -15959, 10, -4 }, { -2214, 10, -3 }, { -25741, 10, -4 }, { -27547, 10, -4 }, { -38612, 10, -4 }, { 9483, 10, -4 }, { 15553, 10, -4 }, { 553, 10, -4 }, { 553, 10, -4 }, { -15647, 10, -4 }, { -15647, 10, -4 }, { -8209, 10, -4 }, { -14043, 10, -4 }, { -24056, 10, -4 }, { -29889, 10, -4 }, { -27547, 10, -4 }, { -33747, 10, -4 }, { -27547, 10, -4 }, { -39901, 10, -4 }, { -44677, 10, -4 }, { -37323, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 9, 9, 12, 13, 14, 14, 15, 15, 19, 19, 20, 21 }, aid2 { 3, 12, 13, 17, 18, 17, 18, 20, 21, 22, 23, 22, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 546, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07A38000400000000000000000000000001000000003060 00000000000000014000001E02100000000C0AB1980332C882C00400880224D248008200002502 00088801006DC85A2632C0B599A7310864D001DCE9C798C8308E48000000000000009000000000 000000000000000000'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 "[4-chloro-3-(4-methylanilino)-5-oxo-2H-furan-2-yl] 4-methylbenzoate" }, { 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 "4-methylbenzoic acid [4-chloro-3-(4-methylanilino)-5-oxo-2H-furan-2-yl] ester" }, { 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 "[4-chloro-3-(4-methylanilino)-5-oxo-2H-furan-2-yl] 4-methylbenzoate" }, { 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 "[4-chloro-3-(4-methylanilino)-5-oxo-2H-furan-2-yl] 4-methylbenzoate" }, { 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 "[4-chloranyl-3-[(4-methylphenyl)amino]-5-oxidanylidene-2H- furan-2-yl] 4-methylbenzoate" }, { 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 "4-methylbenzoic acid [4-chloro-5-keto-3-(p-toluidino)-2H-furan-2-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H16ClNO4/c1-11-3-7-13(8-4-11)17(22)24-19-16(15 (20)18(23)25-19)21-14-9-5-12(2)6-10-14/h3-10,19,21H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AOAXUYHOTZPPOM-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 { 47, 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 "357.0767857" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H16ClNO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "357.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C(=O)OC2C(=C(C(=O)O2)Cl)NC3=CC=C(C=C3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C(=O)OC2C(=C(C(=O)O2)Cl)NC3=CC=C(C=C3)C" }, { 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 { 646, 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 "357.0767857" } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }