439171 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 99 100 101 102 103 104 105 106 107 108 109 110 111 26 16 16 8 8 8 8 8 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 11 -1 12 -1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 10 11 11 12 12 13 13 14 14 14 15 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 55 55 58 58 58 59 59 59 10 11 12 13 38 50 39 51 52 98 53 99 52 53 56 57 18 22 19 23 20 24 21 25 54 100 101 55 102 103 56 58 104 57 59 105 27 28 26 29 30 32 30 33 26 34 31 35 28 36 31 37 60 34 38 61 35 39 62 63 36 40 37 41 42 43 44 45 48 64 49 65 46 66 67 47 68 69 70 71 72 73 74 75 76 77 78 79 80 81 52 82 83 53 84 85 86 87 88 89 90 91 54 92 93 55 94 95 56 96 57 97 106 107 108 109 110 111 6 6 6 6 1 1 1 1 1 1 1 1 2 2 2 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 38 2 27 48 64 3 1 39 3 29 49 65 3 1 54 14 50 56 96 3 1 55 15 51 57 97 3 1 1 5 255 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 99 100 101 102 103 104 105 106 107 108 109 110 111 10.7952 6.2322 10.1744 11.5853 17.1495 13.0017 16.1006 3.8446 8.4085 9.4061 10.8319 10.8001 12.2559 4.3876 10.986 2.7959 9.8088 8.868 10.0713 11.5923 12.7942 8.868 11.5923 10.0396 12.8259 9.1537 7.9503 9.122 10.3572 12.51 12.5417 11.2748 13.7133 7.9503 11.3066 10.3254 13.7133 7.1545 9.7686 11.8504 14.5091 7.1545 11.8066 9.7327 14.5118 11.4301 15.4314 7.2809 8.7741 5.4363 9.5858 12.0057 16.2272 4.514 9.9916 3.7182 9.4029 2 9.2201 8.7175 8.6836 12.9465 12.9715 6.661 9.4036 12.2877 12.3592 14.8443 14.0536 6.7791 6.661 7.5298 11.2697 12.1166 12.3435 10.232 9.3652 9.2333 14.1386 15.0069 14.8851 10.9928 10.9213 15.0963 15.8869 7.8959 7.3593 6.6659 8.8396 8.1576 8.7087 5.8917 5.101 9.1555 9.0714 5.0075 10.3565 11.9422 17.6429 3.8158 4.881 11.2376 11.3509 2.7175 10.4253 2.3754 1.5066 1.6246 8.7189 8.8552 9.7213 0.9671 1.687 -3.5154 7.2615 1.9384 6.2645 3.3166 3.5034 -5.9406 0.9934 -0.3053 2.292 0.9934 0.9139 -5.3433 2.1249 -6.9601 1.722 -0.9071 2.9255 1.7538 0.2646 -0.8753 2.8937 0.2964 -0.6213 1.468 2.6397 -1.793 2.6397 -0.6213 3.8114 1.4998 0.5187 -1.793 3.8114 0.5504 2.0734 -2.6014 4.6291 2.1054 -0.0868 -2.659 4.6168 -0.0516 5.5365 1.7191 3.0654 -2.4958 2.2924 -4.3238 6.3542 2.3247 1.9059 -5.2377 2.5114 -6.0461 2.7304 -7.7685 -1.0619 3.0781 3.0799 -1.0681 2.4489 -3.1026 4.1896 4.9835 2.627 2.526 0.4066 -0.4622 -0.5803 -2.969 -3.1959 -2.349 4.9843 5.1162 4.2493 -0.5466 -0.4248 0.4435 5.976 5.1821 1.1975 1.2984 2.987 3.6804 3.1438 -1.8793 -2.4304 -3.1124 2.7132 2.814 -3.8773 -4.6699 1.5305 -4.7365 7.7685 2.3139 0.6743 0.5386 -5.9099 -4.8421 1.5099 -7.0255 3.2238 3.1058 2.2369 -7.4036 -8.2697 -8.1335 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 3 10 10 11 11 12 12 13 13 18 19 19 20 20 21 22 23 23 24 24 25 29 32 38 39 54 55 18 22 19 23 20 24 21 25 28 26 29 30 32 30 26 31 35 28 36 31 35 36 48 49 14 15 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2020 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FF800600000200000000000000000000162040800204081000000000040818000001E04100800000C28C5DE04828892C81208A80325F25C008280202102300098A1B84498086072E09091944008649200E8C8079859020E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ferrous;3-[7,12-bis[1-[2-amino-3-(methylamino)-3-oxo-propyl]sulfanylethyl]-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-porphyrin-21,23-diid-2-yl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[7,12-bis[1-[[2-amino-3-(methylamino)-3-oxopropyl]thio]ethyl]-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-2-porphyrin-21,23-diidyl]propanoic acid;iron(2+) IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[7,12-bis[1-[2-amino-3-(methylamino)-3-oxopropyl]sulfanylethyl]-18-(2-carboxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[7,12-bis[1-[2-amino-3-(methylamino)-3-oxopropyl]sulfanylethyl]-18-(2-carboxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[7,12-bis[1-[2-azanyl-3-(methylamino)-3-oxidanylidene-propyl]sulfanylethyl]-18-(3-hydroxy-3-oxopropyl)-3,8,13,17-tetramethyl-porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ferrous;3-[7,12-bis[1-[[2-amino-3-keto-3-(methylamino)propyl]thio]ethyl]-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-porphine-21,23-diid-2-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C42H54N8O6S2.Fe/c1-19-25(9-11-37(51)52)33-16-34-26(10-12-38(53)54)20(2)30(48-34)14-35-40(24(6)58-18-28(44)42(56)46-8)22(4)32(50-35)15-36-39(21(3)31(49-36)13-29(19)47-33)23(5)57-17-27(43)41(55)45-7;/h13-16,23-24,27-28H,9-12,17-18,43-44H2,1-8H3,(H6,45,46,47,48,49,50,51,52,53,54,55,56);/q;+2/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WFVBWSTZNVJEAY-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 884.280059 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C42H52FeN8O6S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 884.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(C)SCC(C(=O)NC)N)C)C(C)SCC(C(=O)NC)N)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(C)SCC(C(=O)NC)N)C)C(C)SCC(C(=O)NC)N)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 262 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 884.280059 59 4 0 4 0 0 0 0 2 -1