PC-Compounds ::= { { id { id cid 5525375 }, 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 }, element { o, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 17, 17, 17, 18, 19, 19, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 12, 20, 26, 20, 7, 10, 12, 15, 16, 35, 18, 24, 25, 8, 27, 28, 9, 29, 30, 14, 16, 11, 17, 13, 20, 13, 18, 15, 19, 21, 31, 32, 33, 34, 36, 22, 37, 23, 38, 23, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 11, lbottom 12, right 18, rtop 36, rbottom 6, 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 }, conformers { { x { { 80377, 10, -4 }, { 49957, 10, -4 }, { 6644, 10, -3 }, { 62781, 10, -4 }, { 46783, 10, -4 }, { 89543, 10, -4 }, { 59674, 10, -4 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 56917, 10, -4 }, { 62809, 10, -4 }, { 72297, 10, -4 }, { 72314, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 46917, 10, -4 }, { 80414, 10, -4 }, { 2866, 10, -3 }, { 59735, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 97643, 10, -4 }, { 90571, 10, -4 }, { 46884, 10, -4 }, { 5988, 10, -3 }, { 65812, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 58819, 10, -4 }, { 46928, 10, -4 }, { 40717, 10, -4 }, { 46906, 10, -4 }, { 48709, 10, -4 }, { 79777, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 101279, 10, -4 }, { 102665, 10, -4 }, { 94008, 10, -4 }, { 84404, 10, -4 }, { 91208, 10, -4 }, { 96738, 10, -4 }, { 52784, 10, -4 }, { 44978, 10, -4 }, { 40984, 10, -4 } }, y { { 58, 10, -4 }, { 30668, 10, -4 }, { 35992, 10, -4 }, { 2876, 10, -4 }, { -34291, 10, -4 }, { 1773, 10, -3 }, { -6629, 10, -4 }, { -8691, 10, -4 }, { -18196, 10, -4 }, { 10976, 10, -4 }, { 19056, 10, -4 }, { 595, 10, -3 }, { 1595, 10, -3 }, { -21244, 10, -4 }, { -31244, 10, -4 }, { -26244, 10, -4 }, { 10994, 10, -4 }, { 21814, 10, -4 }, { -16244, 10, -4 }, { 28572, 10, -4 }, { -36244, 10, -4 }, { -21244, 10, -4 }, { -31244, 10, -4 }, { 23594, 10, -4 }, { 7784, 10, -4 }, { 40184, 10, -4 }, { -12826, 10, -4 }, { -7503, 10, -4 }, { -2495, 10, -4 }, { -7818, 10, -4 }, { -26244, 10, -4 }, { 17194, 10, -4 }, { 11004, 10, -4 }, { 4794, 10, -4 }, { -40184, 10, -4 }, { 27981, 10, -4 }, { -10044, 10, -4 }, { -42444, 10, -4 }, { -18144, 10, -4 }, { -34344, 10, -4 }, { 18572, 10, -4 }, { 2723, 10, -3 }, { 28617, 10, -4 }, { 7146, 10, -4 }, { 1616, 10, -4 }, { 8421, 10, -4 }, { 4209, 10, -3 }, { 46084, 10, -4 }, { 38279, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 9, 9, 14, 14, 15, 19, 21, 22 }, aid2 { 15, 16, 14, 16, 15, 19, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 638, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 6 }, { 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 '00000371E07B30000000000000000000000000000001620000003000 0000000000005801F000001E00100000000C08C19E063EC8F3C99400A80335F75C008280203102 2008D9A13864D80824F2C0B19184300864D600C8E9C73780C00E80000000000200000000000000 040000000000000000'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 "methyl (4Z)-4-(dimethylaminomethylene)-1-[2-(1H-indol-3-yl)ethyl]-2-methyl-5-oxo-pyr role-3-carboxylate" }, { 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 "(4Z)-4-(dimethylaminomethylidene)-1-[2-(1H-indol-3-yl)ethy l]-2-methyl-5-oxo-3-pyrrolecarboxylic acid methyl 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 "methyl (4Z)-4-(dimethylaminomethylidene)-1-[2-(1H-indol-3-yl)ethyl]-2- methyl-5-oxopyrrole-3-carboxylate" }, { 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 "methyl (4Z)-4-(dimethylaminomethylidene)-1-[2-(1H-indol-3-yl)ethyl]-2-methyl-5-oxopy rrole-3-carboxylate" }, { 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 "methyl (4Z)-4-(dimethylaminomethylidene)-1-[2-(1H-indol-3-yl)ethyl]-2-methyl-5-oxida nylidene-pyrrole-3-carboxylate" }, { 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 "(4Z)-4-(dimethylaminomethylene)-1-[2-(1H-indol-3-yl)ethyl] -5-keto-2-methyl-2-pyrroline-3-carboxylic acid methyl 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/C20H23N3O3/c1-13-18(20(25)26-4)16(12-22(2)3)19(24 )23(13)10-9-14-11-21-17-8-6-5-7-15(14)17/h5-8,11-12,21H,9-10H2,1-4H3/b16-12-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UVKATTBKFKRABE-VBKFSLOCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 23, 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 "353.17394160" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H23N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "353.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CN(C)C)C(=O)N1CCC2=CNC3=CC=CC=C32)C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(/C(=C/N(C)C)/C(=O)N1CCC2=CNC3=CC=CC=C32)C(=O)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 { 656, 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 "353.17394160" } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }