PC-Compounds ::= { { id { id cid 444125 }, 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 }, element { fe, s, s, 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, h, h, h, h }, charge { { aid 1, value 2 }, { aid 8, value -1 }, { aid 9, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43 }, aid2 { 8, 9, 21, 78, 37, 79, 44, 80, 44, 45, 81, 45, 12, 15, 14, 17, 23, 31, 25, 30, 13, 22, 18, 20, 16, 28, 18, 26, 19, 21, 19, 29, 34, 35, 38, 46, 47, 39, 48, 23, 49, 24, 32, 36, 26, 27, 50, 33, 37, 30, 51, 31, 52, 33, 32, 40, 41, 53, 54, 55, 56, 57, 58, 42, 59, 60, 43, 61, 44, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 45, 73, 74, 75, 76, 77 }, order { complex, complex, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, double, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 21, above 2, top 39, bottom 16, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 37, above 3, top 43, bottom 27, below 61, parity counterclockwise, 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 }, conformers { { x { { 71394, 10, -4 }, { 64644, 10, -4 }, { 24934, 10, -4 }, { 80492, 10, -4 }, { 94441, 10, -4 }, { 135808, 10, -4 }, { 125381, 10, -4 }, { 71772, 10, -4 }, { 71445, 10, -4 }, { 86428, 10, -4 }, { 57098, 10, -4 }, { 79598, 10, -4 }, { 76658, 10, -4 }, { 63618, 10, -4 }, { 63944, 10, -4 }, { 6656, 10, -3 }, { 79598, 10, -4 }, { 66886, 10, -4 }, { 7633, 10, -3 }, { 82586, 10, -4 }, { 60632, 10, -4 }, { 89369, 10, -4 }, { 92294, 10, -4 }, { 101427, 10, -4 }, { 5156, 10, -3 }, { 54501, 10, -4 }, { 42116, 10, -4 }, { 54175, 10, -4 }, { 89042, 10, -4 }, { 5156, 10, -3 }, { 91967, 10, -4 }, { 101427, 10, -4 }, { 42116, 10, -4 }, { 61, 10, -1 }, { 82087, 10, -4 }, { 109412, 10, -4 }, { 34157, 10, -4 }, { 78575, 10, -4 }, { 50694, 10, -4 }, { 109384, 10, -4 }, { 34158, 10, -4 }, { 118618, 10, -4 }, { 35421, 10, -4 }, { 84502, 10, -4 }, { 126602, 10, -4 }, { 87747, 10, -4 }, { 86865, 10, -4 }, { 56958, 10, -4 }, { 93751, 10, -4 }, { 50139, 10, -4 }, { 49755, 10, -4 }, { 93208, 10, -4 }, { 55988, 10, -4 }, { 5735, 10, -3 }, { 66012, 10, -4 }, { 87156, 10, -4 }, { 85656, 10, -4 }, { 77017, 10, -4 }, { 104876, 10, -4 }, { 112787, 10, -4 }, { 29223, 10, -4 }, { 73413, 10, -4 }, { 74295, 10, -4 }, { 50008, 10, -4 }, { 44532, 10, -4 }, { 5138, 10, -3 }, { 113139, 10, -4 }, { 114318, 10, -4 }, { 105629, 10, -4 }, { 37912, 10, -4 }, { 29223, 10, -4 }, { 30403, 10, -4 }, { 123153, 10, -4 }, { 115242, 10, -4 }, { 29271, 10, -4 }, { 36205, 10, -4 }, { 41572, 10, -4 }, { 60969, 10, -4 }, { 2, 10, 0 }, { 84167, 10, -4 }, { 140759, 10, -4 } }, y { { 8174, 10, -4 }, { 5466, 10, -3 }, { 1369, 10, -4 }, { -54661, 10, -4 }, { -44393, 10, -4 }, { -345, 10, -4 }, { -14175, 10, -4 }, { -4922, 10, -4 }, { 21809, 10, -4 }, { 8444, 10, -4 }, { 8444, 10, -4 }, { -10788, 10, -4 }, { -20232, 10, -4 }, { 28001, 10, -4 }, { -11115, 10, -4 }, { 37446, 10, -4 }, { 28329, 10, -4 }, { -20232, 10, -4 }, { 37446, 10, -4 }, { -28286, 10, -4 }, { 455, 10, -2 }, { -8174, 10, -4 }, { 1271, 10, -4 }, { 3885, 10, -4 }, { 944, 10, -4 }, { -8174, 10, -4 }, { 3559, 10, -4 }, { 25387, 10, -4 }, { 25387, 10, -4 }, { 15943, 10, -4 }, { 1627, 10, -3 }, { 13655, 10, -4 }, { 13329, 10, -4 }, { -28317, 10, -4 }, { 45623, 10, -4 }, { -2135, 10, -4 }, { -2496, 10, -4 }, { -37446, 10, -4 }, { 44394, 10, -4 }, { 19711, 10, -4 }, { 19384, 10, -4 }, { 177, 10, -3 }, { -12416, 10, -4 }, { -455, 10, -2 }, { -425, 10, -3 }, { -31721, 10, -4 }, { -238, 10, -2 }, { 50494, 10, -4 }, { -1256, 10, -3 }, { -12579, 10, -4 }, { 29735, 10, -4 }, { 29979, 10, -4 }, { -24667, 10, -4 }, { -33329, 10, -4 }, { -31966, 10, -4 }, { 42054, 10, -4 }, { 50693, 10, -4 }, { 49192, 10, -4 }, { -6362, 10, -4 }, { -7336, 10, -4 }, { -625, 10, -3 }, { -34011, 10, -4 }, { -41933, 10, -4 }, { 50556, 10, -4 }, { 43708, 10, -4 }, { 38232, 10, -4 }, { 14778, 10, -4 }, { 23466, 10, -4 }, { 24645, 10, -4 }, { 24318, 10, -4 }, { 23138, 10, -4 }, { 1445, 10, -3 }, { 5997, 10, -4 }, { 6971, 10, -4 }, { -132, 10, -2 }, { -18566, 10, -4 }, { -11632, 10, -4 }, { 59654, 10, -4 }, { -2385, 10, -4 }, { -59654, 10, -4 }, { -4077, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, wedge-down }, aid1 { 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 21, 22, 25, 28, 29, 37 }, aid2 { 12, 15, 14, 17, 23, 31, 25, 30, 13, 22, 18, 16, 28, 18, 26, 19, 19, 29, 39, 23, 26, 30, 31, 43 } } } } } }, 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 { 16, 10, 2 } }, { 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 10 }, { 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 4 }, { 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 '00000371F07FB8006000002000000000000000000001620408000000 00000000000000818000001E04000800000C0885DE00828892081204A80324F24C008280202102 20009821304498082072C09091844008648000C8C8079859020E80000000000000000000000000 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)-3,8,13,17-tetramethyl-7,12- bis[(1S)-1-sulfanylethyl]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)-7,12-bis[(1S)-1-mercaptoethyl]-3,8, 13,17-tetramethyl-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)-3,8,13,17-tetramethyl-7,12-bis[(1S)-1-sulfanylethyl]porphyrin-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)-3,8,13,17-tetramethyl-7,12-bis[(1S) -1-sulfanylethyl]porphyrin-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-[18-(3-hydroxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-b is[(1S)-1-sulfanylethyl]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)-7,12-bis[(1S)-1-mercaptoeth yl]-3,8,13,17-tetramethyl-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/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22 (8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)1 7(3)25(37-30)11-23(15)35-27;/h11-14,19-20H,7-10H2,1-6H3,(H6,35,36,37,38,39,40, 41,42,43,44);/q;+2/p-2/t19-,20-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XSWPXBWSKQRBRZ-FKLPMGAJSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "684.152734" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C34H36FeN4O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "684.7" }, { 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)S)C)C(C)S)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@H](C)S)C)[C@H](C)S)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 { 103, 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 "684.152734" } }, count { heavy-atom 45, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }