PC-Compounds ::= { { id { id cid 3086464 }, 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 }, element { fe, o, o, o, o, o, o, n, n, 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, 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 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 31, 31, 32, 32, 33, 34, 35, 36, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 45, 45, 48, 48, 49, 49, 50, 50, 50, 50, 51, 51, 51, 52, 52, 53, 53 }, aid2 { 46, 93, 47, 94, 46, 47, 54, 99, 54, 24, 27, 63, 25, 26, 64, 18, 22, 20, 23, 52, 97, 98, 53, 55, 55, 100, 101, 55, 102, 103, 18, 19, 28, 20, 21, 29, 30, 22, 38, 30, 23, 40, 35, 36, 31, 35, 32, 37, 34, 36, 33, 37, 39, 56, 57, 41, 58, 59, 60, 33, 42, 34, 43, 44, 45, 61, 62, 65, 66, 67, 68, 46, 69, 70, 71, 72, 73, 47, 74, 75, 76, 77, 78, 79, 80, 81, 48, 82, 49, 83, 84, 85, 86, 87, 51, 52, 88, 89, 53, 90, 91, 54, 92, 95, 96 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 52, above 12, top 50, bottom 54, below 92, parity clockwise, 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 }, conformers { { x { { 0, 10, 0 }, { 85511, 10, -4 }, { 29934, 10, -4 }, { 71561, 10, -4 }, { 40422, 10, -4 }, { 107757, 10, -4 }, { 99097, 10, -4 }, { 109702, 10, -4 }, { 94684, 10, -4 }, { 94349, 10, -4 }, { 7965, 10, -3 }, { 81776, 10, -4 }, { 73116, 10, -4 }, { 64456, 10, -4 }, { 81776, 10, -4 }, { 89344, 10, -4 }, { 64297, 10, -4 }, { 8633, 10, -3 }, { 99355, 10, -4 }, { 73974, 10, -4 }, { 64297, 10, -4 }, { 102704, 10, -4 }, { 73974, 10, -4 }, { 115377, 10, -4 }, { 102704, 10, -4 }, { 86665, 10, -4 }, { 115712, 10, -4 }, { 83416, 10, -4 }, { 56339, 10, -4 }, { 76653, 10, -4 }, { 125071, 10, -4 }, { 9969, 10, -3 }, { 125071, 10, -4 }, { 89678, 10, -4 }, { 112381, 10, -4 }, { 76988, 10, -4 }, { 112715, 10, -4 }, { 105111, 10, -4 }, { 87427, 10, -4 }, { 55637, 10, -4 }, { 47116, 10, -4 }, { 133028, 10, -4 }, { 105618, 10, -4 }, { 133056, 10, -4 }, { 82971, 10, -4 }, { 815, 10, -2 }, { 39157, 10, -4 }, { 142262, 10, -4 }, { 86041, 10, -4 }, { 90436, 10, -4 }, { 81776, 10, -4 }, { 90436, 10, -4 }, { 81776, 10, -4 }, { 99097, 10, -4 }, { 73116, 10, -4 }, { 78255, 10, -4 }, { 79137, 10, -4 }, { 60892, 10, -4 }, { 52986, 10, -4 }, { 72269, 10, -4 }, { 116746, 10, -4 }, { 72626, 10, -4 }, { 103505, 10, -4 }, { 94603, 10, -4 }, { 117013, 10, -4 }, { 110181, 10, -4 }, { 10868, 10, -3 }, { 100041, 10, -4 }, { 92588, 10, -4 }, { 91706, 10, -4 }, { 52537, 10, -4 }, { 50268, 10, -4 }, { 58737, 10, -4 }, { 42562, 10, -4 }, { 50469, 10, -4 }, { 136783, 10, -4 }, { 137962, 10, -4 }, { 129273, 10, -4 }, { 100624, 10, -4 }, { 109293, 10, -4 }, { 110611, 10, -4 }, { 132299, 10, -4 }, { 76909, 10, -4 }, { 147213, 10, -4 }, { 143019, 10, -4 }, { 81882, 10, -4 }, { 92103, 10, -4 }, { 92557, 10, -4 }, { 96542, 10, -4 }, { 79656, 10, -4 }, { 7567, 10, -3 }, { 90436, 10, -4 }, { 81836, 10, -4 }, { 25, 10, -1 }, { 83897, 10, -4 }, { 87882, 10, -4 }, { 76407, 10, -4 }, { 81776, 10, -4 }, { 113126, 10, -4 }, { 64456, 10, -4 }, { 59086, 10, -4 }, { 81776, 10, -4 }, { 87145, 10, -4 } }, y { { 100627, 10, -4 }, { 20126, 10, -3 }, { 1465, 10, -2 }, { 190994, 10, -4 }, { 160285, 10, -4 }, { 512, 10, -2 }, { 662, 10, -2 }, { 137115, 10, -4 }, { 12342, 10, -3 }, { 15081, 10, -3 }, { 137115, 10, -4 }, { 562, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 62, 10, -2 }, { 166832, 10, -4 }, { 142121, 10, -4 }, { 157155, 10, -4 }, { 166832, 10, -4 }, { 1448, 10, -2 }, { 132109, 10, -4 }, { 15749, 10, -3 }, { 12943, 10, -3 }, { 145135, 10, -4 }, { 11741, 10, -3 }, { 117075, 10, -4 }, { 129765, 10, -4 }, { 174886, 10, -4 }, { 148176, 10, -4 }, { 154477, 10, -4 }, { 142456, 10, -4 }, { 107733, 10, -4 }, { 132444, 10, -4 }, { 107733, 10, -4 }, { 154477, 10, -4 }, { 120088, 10, -4 }, { 120088, 10, -4 }, { 17501, 10, -3 }, { 184046, 10, -4 }, { 127109, 10, -4 }, { 144311, 10, -4 }, { 148512, 10, -4 }, { 99679, 10, -4 }, { 126424, 10, -4 }, { 100316, 10, -4 }, { 1921, 10, -2 }, { 150365, 10, -4 }, { 130329, 10, -4 }, { 90799, 10, -4 }, { 412, 10, -2 }, { 362, 10, -2 }, { 512, 10, -2 }, { 262, 10, -2 }, { 562, 10, -2 }, { 112, 10, -2 }, { 178321, 10, -4 }, { 1704, 10, -2 }, { 152383, 10, -4 }, { 153391, 10, -4 }, { 158861, 10, -4 }, { 158879, 10, -4 }, { 115682, 10, -4 }, { 1369, 10, -2 }, { 12962, 10, -3 }, { 11562, 10, -3 }, { 171441, 10, -4 }, { 18008, 10, -3 }, { 178578, 10, -4 }, { 180611, 10, -4 }, { 188533, 10, -4 }, { 132478, 10, -4 }, { 124009, 10, -4 }, { 12174, 10, -3 }, { 140103, 10, -4 }, { 139096, 10, -4 }, { 143579, 10, -4 }, { 152268, 10, -4 }, { 153446, 10, -4 }, { 96004, 10, -4 }, { 94686, 10, -4 }, { 103354, 10, -4 }, { 12027, 10, -3 }, { 101618, 10, -4 }, { 126597, 10, -4 }, { 136483, 10, -4 }, { 862, 10, -2 }, { 89497, 10, -4 }, { 35374, 10, -4 }, { 42277, 10, -4 }, { 42026, 10, -4 }, { 35123, 10, -4 }, { 574, 10, -2 }, { 206254, 10, -4 }, { 150254, 10, -4 }, { 20374, 10, -4 }, { 27277, 10, -4 }, { 531, 10, -2 }, { 624, 10, -2 }, { 543, 10, -2 }, { 0, 10, 0 }, { 93, 10, -2 }, { 0, 10, 0 }, { 93, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down }, aid1 { 8, 8, 9, 9, 10, 10, 11, 11, 18, 20, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 31, 32, 52 }, aid2 { 24, 27, 25, 26, 18, 22, 20, 23, 30, 30, 35, 36, 31, 35, 32, 37, 34, 36, 33, 37, 33, 34, 12 } } } } } }, charge 2, 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 { 118, 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 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 8 }, { 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 13 }, { 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 '00000371F07FF800000000200000000000000000000162C58B000000 0000000000000001FE00001E00100800000C28C19E0433C8B2C99200A80324F26C008280212102 200899A1B064980A2072C0D0D1846408649000C8C80798D9F39E80000000000000000000000000 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;(2S)-2-amino-5-guanidino-pentanoic acid;3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-22,23-dihydrop orphyrin-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 "(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dih ydroporphyrin-2-yl]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 "(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dih ydroporphyrin-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 "(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dih ydroporphyrin-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 "(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoic acid;3-[8,13-bis(ethenyl)-18-(3-hydroxy-3-oxopropyl)-3,7,12,17-tetramethyl-22 ,23-dihydroporphyrin-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;(2S)-2-amino-5-guanidino-valeric acid;3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-22,23-dihydrop orphin-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.C6H14N4O2.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(36-30)14-29(21)35-25;7-4(5(11)12)2-1-3-10-6(8)9;/h7-8,13-16,35-36H,1- 2,9-12H2,3-6H3,(H,39,40)(H,41,42);4H,1-3,7H2,(H,11,12)(H4,8,9,10);/q;;+2/t;4-; /m.0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MGQITOFVXOEWNL-INZIHYEWSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "792.304617" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C40H48FeN8O6+2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "792.7" }, { 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=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4C CC(=O)O)C)C(=C3C)CCC(=O)O)C=C.C(CC(C(=O)O)N)CN=C(N)N.[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=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4C CC(=O)O)C)C(=C3C)CCC(=O)O)C=C.C(C[C@@H](C(=O)O)N)CN=C(N)N.[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 { 26, 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 "792.304617" } }, count { heavy-atom 55, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }