PC-Compounds ::= { { id { id cid 122208 }, 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, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109 }, element { fe, s, s, o, o, o, o, o, o, o, o, n, n, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 2 }, { aid 4, value -1 }, { aid 6, value -1 }, { aid 8, value -1 }, { aid 10, value -1 }, { aid 13, value -1 }, { aid 14, value -1 }, { aid 106, value 1 }, { aid 107, value 1 }, { aid 108, value 1 }, { aid 109, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 31, 32, 32, 33, 33, 34, 35, 36, 37, 38, 38, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 54, 54, 54, 55, 55, 55, 56, 56, 57, 57 }, aid2 { 12, 13, 14, 15, 38, 50, 39, 51, 52, 52, 53, 53, 58, 58, 59, 59, 18, 21, 19, 23, 20, 24, 22, 25, 56, 102, 103, 57, 104, 105, 27, 28, 26, 29, 30, 32, 26, 34, 30, 33, 31, 35, 28, 36, 31, 37, 60, 34, 38, 61, 35, 39, 62, 63, 36, 40, 37, 41, 42, 43, 44, 45, 46, 64, 47, 65, 48, 66, 67, 49, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 52, 88, 89, 53, 90, 91, 54, 92, 93, 55, 94, 95, 56, 96, 97, 57, 98, 99, 58, 100, 59, 101 }, order { complex, complex, complex, complex, single, single, single, single, single, double, single, double, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, double, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 38, above 2, top 27, bottom 46, below 64, parity any, type tetrahedral }, tetrahedral { center 39, above 3, top 29, bottom 47, below 65, parity any, type tetrahedral }, tetrahedral { center 56, above 16, top 54, bottom 58, below 100, parity any, type tetrahedral }, tetrahedral { center 57, above 17, top 55, bottom 59, below 101, 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, 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, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109 }, conformers { { x { { 11367, 10, -3 }, { 6804, 10, -3 }, { 107462, 10, -4 }, { 121571, 10, -4 }, { 135735, 10, -4 }, { 177214, 10, -4 }, { 166724, 10, -4 }, { 25718, 10, -4 }, { 32413, 10, -4 }, { 9792, 10, -3 }, { 11375, 10, -3 }, { 99779, 10, -4 }, { 114037, 10, -4 }, { 113719, 10, -4 }, { 128277, 10, -4 }, { 44164, 10, -4 }, { 89803, 10, -4 }, { 94398, 10, -4 }, { 106432, 10, -4 }, { 121641, 10, -4 }, { 94398, 10, -4 }, { 13366, 10, -3 }, { 121641, 10, -4 }, { 106114, 10, -4 }, { 133977, 10, -4 }, { 97255, 10, -4 }, { 85221, 10, -4 }, { 96938, 10, -4 }, { 10929, 10, -3 }, { 130818, 10, -4 }, { 131135, 10, -4 }, { 118466, 10, -4 }, { 142851, 10, -4 }, { 85221, 10, -4 }, { 118784, 10, -4 }, { 108972, 10, -4 }, { 142851, 10, -4 }, { 77263, 10, -4 }, { 103404, 10, -4 }, { 124222, 10, -4 }, { 150809, 10, -4 }, { 77263, 10, -4 }, { 123784, 10, -4 }, { 103045, 10, -4 }, { 150836, 10, -4 }, { 78527, 10, -4 }, { 9346, 10, -3 }, { 120019, 10, -4 }, { 160033, 10, -4 }, { 60081, 10, -4 }, { 101576, 10, -4 }, { 125775, 10, -4 }, { 16799, 10, -3 }, { 50858, 10, -4 }, { 105634, 10, -4 }, { 429, 10, -2 }, { 99748, 10, -4 }, { 33677, 10, -4 }, { 103806, 10, -4 }, { 92893, 10, -4 }, { 92554, 10, -4 }, { 135183, 10, -4 }, { 135433, 10, -4 }, { 70498, 10, -4 }, { 984, 10, -2 }, { 128596, 10, -4 }, { 12931, 10, -3 }, { 154161, 10, -4 }, { 146254, 10, -4 }, { 73509, 10, -4 }, { 72328, 10, -4 }, { 81017, 10, -4 }, { 118415, 10, -4 }, { 126884, 10, -4 }, { 129153, 10, -4 }, { 108039, 10, -4 }, { 9937, 10, -3 }, { 98051, 10, -4 }, { 147104, 10, -4 }, { 155787, 10, -4 }, { 154569, 10, -4 }, { 84677, 10, -4 }, { 79311, 10, -4 }, { 72377, 10, -4 }, { 94114, 10, -4 }, { 87294, 10, -4 }, { 92805, 10, -4 }, { 115646, 10, -4 }, { 114931, 10, -4 }, { 156681, 10, -4 }, { 164587, 10, -4 }, { 64635, 10, -4 }, { 56728, 10, -4 }, { 97273, 10, -4 }, { 96432, 10, -4 }, { 46305, 10, -4 }, { 54211, 10, -4 }, { 109936, 10, -4 }, { 110777, 10, -4 }, { 36135, 10, -4 }, { 96298, 10, -4 }, { 3923, 10, -3 }, { 49882, 10, -4 }, { 86154, 10, -4 }, { 87288, 10, -4 }, { 2, 10, 0 }, { 100436, 10, -4 }, { 182147, 10, -4 }, { 12514, 10, -3 } }, y { { 12504, 10, -4 }, { 19703, 10, -4 }, { -3232, 10, -3 }, { 75449, 10, -4 }, { 65479, 10, -4 }, { 22217, 10, -4 }, { 36, 10, -1 }, { 30137, 10, -4 }, { 14162, 10, -4 }, { -74852, 10, -4 }, { -67823, 10, -4 }, { 12767, 10, -4 }, { -22, 10, -3 }, { 25754, 10, -4 }, { 12767, 10, -4 }, { 37867, 10, -4 }, { -56573, 10, -4 }, { 20054, 10, -4 }, { -6238, 10, -4 }, { 32088, 10, -4 }, { 5479, 10, -4 }, { 20371, 10, -4 }, { -592, 10, -3 }, { 3177, 10, -3 }, { 5797, 10, -4 }, { -3379, 10, -4 }, { 17513, 10, -4 }, { 2923, 10, -3 }, { -15096, 10, -4 }, { 2923, 10, -3 }, { -3379, 10, -4 }, { 40947, 10, -4 }, { 17831, 10, -4 }, { 802, 10, -3 }, { -15096, 10, -4 }, { 40947, 10, -4 }, { 8338, 10, -4 }, { 23568, 10, -4 }, { -23181, 10, -4 }, { 49124, 10, -4 }, { 23887, 10, -4 }, { 1965, 10, -4 }, { -23757, 10, -4 }, { 49001, 10, -4 }, { 2318, 10, -4 }, { 33488, 10, -4 }, { -22125, 10, -4 }, { 58198, 10, -4 }, { 20024, 10, -4 }, { 25758, 10, -4 }, { -40404, 10, -4 }, { 66375, 10, -4 }, { 2608, 10, -3 }, { 21892, 10, -4 }, { -49544, 10, -4 }, { 27947, 10, -4 }, { -57628, 10, -4 }, { 24082, 10, -4 }, { -66768, 10, -4 }, { -7786, 10, -4 }, { 33614, 10, -4 }, { 33633, 10, -4 }, { -7848, 10, -4 }, { 28714, 10, -4 }, { -30052, 10, -4 }, { 44729, 10, -4 }, { 52668, 10, -4 }, { 29103, 10, -4 }, { 28094, 10, -4 }, { 69, 10, -2 }, { -1789, 10, -4 }, { -2969, 10, -4 }, { -26857, 10, -4 }, { -29126, 10, -4 }, { -20657, 10, -4 }, { 52676, 10, -4 }, { 53995, 10, -4 }, { 45326, 10, -4 }, { -2633, 10, -4 }, { -1415, 10, -4 }, { 7268, 10, -4 }, { 32704, 10, -4 }, { 39638, 10, -4 }, { 34271, 10, -4 }, { -1596, 10, -3 }, { -21471, 10, -4 }, { -28291, 10, -4 }, { 62593, 10, -4 }, { 54654, 10, -4 }, { 14808, 10, -4 }, { 15817, 10, -4 }, { 29965, 10, -4 }, { 30973, 10, -4 }, { -3594, 10, -3 }, { -43866, 10, -4 }, { 17685, 10, -4 }, { 16677, 10, -4 }, { -54008, 10, -4 }, { -46082, 10, -4 }, { 33094, 10, -4 }, { -4986, 10, -3 }, { 41621, 10, -4 }, { 40263, 10, -4 }, { -61585, 10, -4 }, { -50906, 10, -4 }, { 27741, 10, -4 }, { -80518, 10, -4 }, { 25972, 10, -4 }, { 80518, 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, wavy, wavy, wavy, wavy }, aid1 { 12, 12, 13, 13, 14, 14, 15, 15, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 29, 32, 38, 39, 56, 57 }, aid2 { 18, 21, 19, 23, 20, 24, 22, 25, 28, 26, 29, 30, 32, 26, 30, 31, 35, 28, 36, 31, 35, 36, 64, 65, 100, 101 } } } } } }, 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 { 199, 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 16 }, { 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 6 }, { 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 14 }, { 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 '00000371F07FBC006000002000000000000000000001620408002040 81000000000040818000001E04100000000C28C5DE04828892481008A80324F24C008280202102 300098A1B044980A2072E09091840008649000E8C8079859020E80000000000000000000000000 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;2-amino-4-[1-[7-[1-(3-amino-3-carboxylato-propyl)s ulfanylethyl]-13,17-bis(2-carboxylatoethyl)-3,8,12,18-tetramethyl-porphyrin-22 ,24-diid-2-yl]ethylsulfanyl]butanoate;hydron" }, { 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 "2-amino-4-[1-[7-[1-[(3-amino-3-carboxylatopropyl)thio]ethy l]-13,17-bis(2-carboxylatoethyl)-3,8,12,18-tetramethyl-2-porphyrin-22,24-diidy l]ethylthio]butanoate;hydron;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 "2-amino-4-[1-[7-[1-(3-amino-3-carboxylatopropyl)sulfanylet hyl]-13,17-bis(2-carboxylatoethyl)-3,8,12,18-tetramethylporphyrin-22,24-diid-2 -yl]ethylsulfanyl]butanoate;hydron;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 "2-amino-4-[1-[7-[1-(3-amino-3-carboxylatopropyl)sulfanylet hyl]-13,17-bis(2-carboxylatoethyl)-3,8,12,18-tetramethylporphyrin-22,24-diid-2 -yl]ethylsulfanyl]butanoate;hydron;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 "2-azanyl-4-[1-[7-[1-(3-azanyl-4-oxidanidyl-4-oxidanylidene -butyl)sulfanylethyl]-3,8,12,18-tetramethyl-13,17-bis(3-oxidanidyl-3-oxidanyli dene-propyl)porphyrin-22,24-diid-2-yl]ethylsulfanyl]butanoate;hydron;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;2-amino-4-[1-[7-[1-[(3-amino-3-carboxylato-propyl) thio]ethyl]-13,17-bis(2-carboxylatoethyl)-3,8,12,18-tetramethyl-porphine-22,24 -diid-2-yl]ethylthio]butyrate;hydron" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C42H52N6O8S2.Fe/c1-19-25(7-9-37(49)50)33-18-34-26 (8-10-38(51)52)20(2)30(46-34)16-35-40(24(6)58-14-12-28(44)42(55)56)22(4)32(48- 35)17-36-39(21(3)31(47-36)15-29(19)45-33)23(5)57-13-11-27(43)41(53)54;/h15-18, 23-24,27-28H,7-14,43-44H2,1-6H3,(H6,45,46,47,48,49,50,51,52,53,54,55,56);/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 "UMEBWDVAJMPSLP-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 "886.248090" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C42H50FeN6O8S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "886.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[H+].[H+].[H+].[H+].CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5 C(=C(C(=N5)C=C1[N-]2)C(C)SCCC(C(=O)[O-])N)C)C(C)SCCC(C(=O)[O-])N)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 "[H+].[H+].[H+].[H+].CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5 C(=C(C(=N5)C=C1[N-]2)C(C)SCCC(C(=O)[O-])N)C)C(C)SCCC(C(=O)[O-])N)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 { 29, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "886.248090" } }, count { heavy-atom 59, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 6, tautomers 4 } } }