PC-Compounds ::= { { id { id cid 251 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, element { o, o, o, o, o, o, n, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 32, 36, 36, 37, 37, 38, 38, 38, 40, 40, 40, 41, 41, 42, 42, 43, 43 }, aid2 { 33, 72, 34, 73, 33, 34, 35, 39, 12, 17, 49, 14, 20, 50, 28, 35, 63, 29, 39, 12, 15, 19, 18, 14, 16, 21, 18, 17, 23, 20, 26, 24, 44, 22, 45, 46, 27, 25, 47, 48, 33, 51, 52, 53, 54, 55, 28, 56, 34, 57, 58, 59, 60, 61, 29, 62, 30, 32, 31, 37, 35, 38, 36, 40, 39, 41, 42, 64, 65, 66, 67, 68, 69, 70, 43, 71, 74, 75, 76, 77 }, order { single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 14, ltop 8, lbottom 13, right 18, rtop 12, rbottom 44, parity any, type planar }, planar { left 20, ltop 8, lbottom 16, right 27, rtop 29, rbottom 62, parity any, type planar }, planar { left 24, ltop 17, lbottom 56, right 28, rtop 9, rbottom 30, parity any, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { 7838, 10, -3 }, { 51101, 10, -4 }, { 92392, 10, -4 }, { 52912, 10, -4 }, { 34557, 10, -4 }, { 8736, 10, -3 }, { 69759, 10, -4 }, { 98574, 10, -4 }, { 45772, 10, -4 }, { 93746, 10, -4 }, { 74759, 10, -4 }, { 77849, 10, -4 }, { 82747, 10, -4 }, { 89439, 10, -4 }, { 64759, 10, -4 }, { 87747, 10, -4 }, { 61669, 10, -4 }, { 8736, 10, -3 }, { 80637, 10, -4 }, { 97529, 10, -4 }, { 72802, 10, -4 }, { 76569, 10, -4 }, { 58881, 10, -4 }, { 52158, 10, -4 }, { 66924, 10, -4 }, { 8368, 10, -3 }, { 10496, 10, -3 }, { 44727, 10, -4 }, { 102881, 10, -4 }, { 34945, 10, -4 }, { 29945, 10, -4 }, { 109573, 10, -4 }, { 82447, 10, -4 }, { 56979, 10, -4 }, { 36636, 10, -4 }, { 104573, 10, -4 }, { 30878, 10, -4 }, { 2, 10, 0 }, { 94791, 10, -4 }, { 119518, 10, -4 }, { 10864, 10, -3 }, { 20933, 10, -4 }, { 102762, 10, -4 }, { 91967, 10, -4 }, { 84944, 10, -4 }, { 85777, 10, -4 }, { 74511, 10, -4 }, { 6723, 10, -3 }, { 69759, 10, -4 }, { 103944, 10, -4 }, { 72262, 10, -4 }, { 71429, 10, -4 }, { 63897, 10, -4 }, { 55237, 10, -4 }, { 53865, 10, -4 }, { 50869, 10, -4 }, { 65215, 10, -4 }, { 72497, 10, -4 }, { 78016, 10, -4 }, { 81158, 10, -4 }, { 89344, 10, -4 }, { 110857, 10, -4 }, { 51141, 10, -4 }, { 34522, 10, -4 }, { 20648, 10, -4 }, { 13834, 10, -4 }, { 19352, 10, -4 }, { 120166, 10, -4 }, { 125684, 10, -4 }, { 11887, 10, -3 }, { 114806, 10, -4 }, { 82024, 10, -4 }, { 44935, 10, -4 }, { 17288, 10, -4 }, { 18411, 10, -4 }, { 96596, 10, -4 }, { 105284, 10, -4 } }, y { { 5781, 10, -3 }, { -20545, 10, -4 }, { 47629, 10, -4 }, { -3319, 10, -4 }, { 41244, 10, -4 }, { -50213, 10, -4 }, { 797, 10, -3 }, { -3091, 10, -4 }, { 27395, 10, -4 }, { -33576, 10, -4 }, { 23359, 10, -4 }, { 13848, 10, -4 }, { -6455, 10, -4 }, { 977, 10, -4 }, { 23359, 10, -4 }, { -15115, 10, -4 }, { 13848, 10, -4 }, { 10758, 10, -4 }, { 31449, 10, -4 }, { -13036, 10, -4 }, { -541, 10, -3 }, { 40584, 10, -4 }, { 31449, 10, -4 }, { 10758, 10, -4 }, { -135, 10, -2 }, { -2425, 10, -3 }, { -19727, 10, -4 }, { 17449, 10, -4 }, { -29509, 10, -4 }, { 1537, 10, -3 }, { 24031, 10, -4 }, { -3694, 10, -3 }, { 48675, 10, -4 }, { -12454, 10, -4 }, { 31462, 10, -4 }, { -456, 10, -2 }, { 6235, 10, -4 }, { 25076, 10, -4 }, { -43521, 10, -4 }, { -35895, 10, -4 }, { -54736, 10, -4 }, { 519, 10, -3 }, { -62826, 10, -4 }, { 14907, 10, -4 }, { 26989, 10, -4 }, { 34916, 10, -4 }, { 55, 10, -3 }, { -2692, 10, -4 }, { 177, 10, -3 }, { 9, 10, -4 }, { 45044, 10, -4 }, { 37118, 10, -4 }, { 35093, 10, -4 }, { 36465, 10, -4 }, { 27805, 10, -4 }, { 4694, 10, -4 }, { -1946, 10, -3 }, { -16218, 10, -4 }, { -21729, 10, -4 }, { -29914, 10, -4 }, { -26772, 10, -4 }, { -17811, 10, -4 }, { 30495, 10, -4 }, { 1219, 10, -4 }, { 31242, 10, -4 }, { 25724, 10, -4 }, { 1891, 10, -3 }, { -42061, 10, -4 }, { -35247, 10, -4 }, { -29729, 10, -4 }, { -55384, 10, -4 }, { 62826, 10, -4 }, { -19896, 10, -4 }, { 10206, 10, -4 }, { -474, 10, -4 }, { -62178, 10, -4 }, { -6849, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, crossed, crossed }, aid1 { 7, 7, 8, 8, 11, 11, 13, 13, 14, 15, 16, 20, 24 }, aid2 { 12, 17, 14, 20, 12, 15, 14, 16, 18, 17, 20, 27, 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 { 153, 10, 1 } }, { 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 7 }, { 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 5 }, { 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 11 }, { 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 '00000371F07FB8000000000000000000000000000001620408000000 00000000000000018000001E00100800000C08819E00028892C99200A80325F25C008280202102 200899213044D8082072C09091844008649400C8C90798D9339E80000000000000000000000000 000000000000000000'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 "3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(4-methyl-5-oxo-3-vi nyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methylene]-4-methyl-5-[(3-methyl-5 -oxo-4-vinyl-pyrrol-2-yl)methylene]pyrrol-3-yl]propanoic acid" }, { 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 "3-[2-[[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxo-2-p yrrolylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-meth yl-5-oxo-2-pyrrolyl)methylidene]-4-methyl-3-pyrrolyl]propanoic acid" }, { 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 "3-[2-[[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrr ol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl -3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid" }, { 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 "3-[2-[[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrr ol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-meth yl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid" }, { 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 "3-[2-[[5-[(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-yli dene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5- [(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methylidene]-4-methyl-pyrrol- 3-yl]propanoic acid" }, { 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 "3-[2-[[3-(2-carboxyethyl)-5-[(5-keto-4-methyl-3-vinyl-3-py rrolin-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylene]-5-[(5-keto-3-methy l-4-vinyl-pyrrol-2-yl)methylene]-4-methyl-3-pyrrolin-3-yl]propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5 )23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21 (8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RCNSAJSGRJSBKK-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 { 25, 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 "582.24783482" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C33H34N4O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "582.6" }, { 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(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)N C1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O" }, { 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(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)N C1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O" }, { 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 { 161, 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 "582.24783482" } }, count { heavy-atom 43, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers -1 } } }