PC-Compounds ::= { { id { id cid 444098 }, 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 }, element { fe, 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, 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 }, charge { { aid 1, value 2 }, { aid 6, value -1 }, { aid 7, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 32, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 38, 40, 40, 42, 42, 43, 43 }, aid2 { 6, 7, 39, 74, 39, 41, 75, 41, 11, 12, 14, 16, 18, 23, 27, 31, 11, 13, 15, 17, 13, 24, 28, 21, 25, 30, 44, 45, 20, 29, 18, 46, 19, 22, 26, 21, 34, 37, 23, 35, 25, 27, 47, 48, 36, 49, 50, 32, 51, 52, 53, 31, 54, 39, 55, 56, 33, 33, 38, 40, 57, 58, 59, 60, 61, 62, 41, 63, 64, 42, 65, 66, 67, 68, 43, 69, 70, 71, 72, 73 }, order { complex, complex, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 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 }, conformers { { x { { 88575, 10, -4 }, { 79909, 10, -4 }, { 65959, 10, -4 }, { 24934, 10, -4 }, { 35422, 10, -4 }, { 88626, 10, -4 }, { 88953, 10, -4 }, { 7428, 10, -3 }, { 103609, 10, -4 }, { 83741, 10, -4 }, { 80799, 10, -4 }, { 96779, 10, -4 }, { 93512, 10, -4 }, { 81126, 10, -4 }, { 77814, 10, -4 }, { 96779, 10, -4 }, { 71356, 10, -4 }, { 68742, 10, -4 }, { 59297, 10, -4 }, { 93839, 10, -4 }, { 84067, 10, -4 }, { 59297, 10, -4 }, { 68742, 10, -4 }, { 106223, 10, -4 }, { 71682, 10, -4 }, { 51339, 10, -4 }, { 109148, 10, -4 }, { 99268, 10, -4 }, { 10655, 10, -3 }, { 81825, 10, -4 }, { 109475, 10, -4 }, { 118608, 10, -4 }, { 118608, 10, -4 }, { 99766, 10, -4 }, { 51338, 10, -4 }, { 42116, 10, -4 }, { 78181, 10, -4 }, { 126565, 10, -4 }, { 75898, 10, -4 }, { 126593, 10, -4 }, { 34157, 10, -4 }, { 82239, 10, -4 }, { 135799, 10, -4 }, { 72652, 10, -4 }, { 73534, 10, -4 }, { 66936, 10, -4 }, { 110389, 10, -4 }, { 6732, 10, -3 }, { 55893, 10, -4 }, { 47986, 10, -4 }, { 104338, 10, -4 }, { 102836, 10, -4 }, { 94198, 10, -4 }, { 110932, 10, -4 }, { 86986, 10, -4 }, { 86105, 10, -4 }, { 94773, 10, -4 }, { 103442, 10, -4 }, { 10476, 10, -3 }, { 47584, 10, -4 }, { 46404, 10, -4 }, { 55092, 10, -4 }, { 37562, 10, -4 }, { 45468, 10, -4 }, { 72015, 10, -4 }, { 13032, 10, -3 }, { 131499, 10, -4 }, { 12281, 10, -3 }, { 125836, 10, -4 }, { 78589, 10, -4 }, { 88404, 10, -4 }, { 140749, 10, -4 }, { 136556, 10, -4 }, { 76235, 10, -4 }, { 2, 10, 0 } }, y { { -11532, 10, -4 }, { 52169, 10, -4 }, { 41902, 10, -4 }, { -1996, 10, -4 }, { 11788, 10, -4 }, { 2103, 10, -4 }, { -24628, 10, -4 }, { -11262, 10, -4 }, { -11262, 10, -4 }, { 1774, 10, -3 }, { 8295, 10, -4 }, { 8623, 10, -4 }, { 1774, 10, -3 }, { -30821, 10, -4 }, { 25794, 10, -4 }, { -30494, 10, -4 }, { 5681, 10, -4 }, { -3763, 10, -4 }, { -6377, 10, -4 }, { -39938, 10, -4 }, { -39938, 10, -4 }, { -16147, 10, -4 }, { -18762, 10, -4 }, { 5681, 10, -4 }, { -2788, 10, -3 }, { -322, 10, -4 }, { -3436, 10, -4 }, { 25917, 10, -4 }, { -2788, 10, -3 }, { 34954, 10, -4 }, { -18435, 10, -4 }, { -6051, 10, -4 }, { -15821, 10, -4 }, { -47992, 10, -4 }, { -22202, 10, -4 }, { -4187, 10, -4 }, { -48023, 10, -4 }, { 5, 10, -4 }, { 43008, 10, -4 }, { -21841, 10, -4 }, { 1869, 10, -4 }, { -57162, 10, -4 }, { -17936, 10, -4 }, { 2923, 10, -3 }, { 21308, 10, -4 }, { 10029, 10, -4 }, { 10273, 10, -4 }, { -32285, 10, -4 }, { 3885, 10, -4 }, { 4893, 10, -4 }, { 22348, 10, -4 }, { 30987, 10, -4 }, { 29486, 10, -4 }, { -32266, 10, -4 }, { 31519, 10, -4 }, { 3944, 10, -3 }, { -51667, 10, -4 }, { -52985, 10, -4 }, { -44317, 10, -4 }, { -17268, 10, -4 }, { -25956, 10, -4 }, { -27136, 10, -4 }, { -8394, 10, -4 }, { -9402, 10, -4 }, { -47368, 10, -4 }, { -4928, 10, -4 }, { 376, 10, -3 }, { 4939, 10, -4 }, { -27995, 10, -4 }, { -62174, 10, -4 }, { -57816, 10, -4 }, { -21668, 10, -4 }, { -11782, 10, -4 }, { 57162, 10, -4 }, { 1758, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 14, 14, 16, 16, 17, 20, 23, 24, 29 }, aid2 { 11, 12, 14, 16, 18, 23, 27, 31, 11, 13, 17, 13, 24, 21, 25, 20, 29, 18, 21, 25, 27, 31 } } } } } }, 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 { 158, 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 8 }, { 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 2 }, { 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 8 }, { 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 '00000371F07FB8000000002000000000000000000001620408000000 00000000000000818000001E00000800000C08819E00028892081200A80324F24C008280202102 20089821304498082072C09091844008648000C8C8079859020E80000000000000000000000000 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 "ferrous;3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13- divinyl-porphyrin-21,23-diid-2-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-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetrame thyl-2-porphyrin-21,23-diidyl]propanoic acid;iron(2+)" }, { 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-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetrame thylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)" }, { 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-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetrame thylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)" }, { 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-[8,13-bis(ethenyl)-18-(3-hydroxy-3-oxopropyl)-3,7,12,17- tetramethyl-porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)" }, { 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 "ferrous;3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13- divinyl-porphine-21,23-diid-2-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/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11- 33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(3 6-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42) ;/q;+2/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KABFMIBPWCXCRK-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "616.177291" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C34H32FeN4O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "616.5" }, { 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(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2 )C)C=C)C)C=C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2]" }, { 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(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2 )C)C=C)C)C=C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2]" }, { 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 { 101, 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 "616.177291" } }, count { heavy-atom 43, 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 2, tautomers -1 } } }