122208 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 26 16 16 8 8 8 8 8 8 8 8 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 2 4 -1 6 -1 8 -1 10 -1 13 -1 14 -1 106 1 107 1 108 1 109 1 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 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 6 6 6 6 1 1 1 1 1 2 1 2 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 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 46 64 3 1 39 3 29 47 65 3 1 56 16 54 58 100 3 1 57 17 55 59 101 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 11.367 6.804 10.7462 12.1571 13.5735 17.7214 16.6724 2.5718 3.2413 9.792 11.375 9.9779 11.4037 11.3719 12.8277 4.4164 8.9803 9.4398 10.6432 12.1641 9.4398 13.366 12.1641 10.6114 13.3977 9.7255 8.5221 9.6938 10.929 13.0818 13.1135 11.8466 14.2851 8.5221 11.8784 10.8972 14.2851 7.7263 10.3404 12.4222 15.0809 7.7263 12.3784 10.3045 15.0836 7.8527 9.346 12.0019 16.0033 6.0081 10.1576 12.5775 16.799 5.0858 10.5634 4.29 9.9748 3.3677 10.3806 9.2893 9.2554 13.5183 13.5433 7.0498 9.84 12.8596 12.931 15.4161 14.6254 7.3509 7.2328 8.1017 11.8415 12.6884 12.9153 10.8039 9.937 9.8051 14.7104 15.5787 15.4569 8.4677 7.9311 7.2377 9.4114 8.7294 9.2805 11.5646 11.4931 15.6681 16.4587 6.4635 5.6728 9.7273 9.6432 4.6305 5.4211 10.9936 11.0777 3.6135 9.6298 3.923 4.9882 8.6154 8.7288 2 10.0436 18.2147 12.514 1.2504 1.9703 -3.232 7.5449 6.5479 2.2217 3.6 3.0137 1.4162 -7.4852 -6.7823 1.2767 -0.022 2.5754 1.2767 3.7867 -5.6573 2.0054 -0.6238 3.2088 0.5479 2.0371 -0.592 3.177 0.5797 -0.3379 1.7513 2.923 -1.5096 2.923 -0.3379 4.0947 1.7831 0.802 -1.5096 4.0947 0.8338 2.3568 -2.3181 4.9124 2.3887 0.1965 -2.3757 4.9001 0.2318 3.3488 -2.2125 5.8198 2.0024 2.5758 -4.0404 6.6375 2.608 2.1892 -4.9544 2.7947 -5.7628 2.4082 -6.6768 -0.7786 3.3614 3.3633 -0.7848 2.8714 -3.0052 4.4729 5.2668 2.9103 2.8094 0.69 -0.1789 -0.2969 -2.6857 -2.9126 -2.0657 5.2676 5.3995 4.5326 -0.2633 -0.1415 0.7268 3.2704 3.9638 3.4271 -1.596 -2.1471 -2.8291 6.2593 5.4654 1.4808 1.5817 2.9965 3.0973 -3.594 -4.3866 1.7685 1.6677 -5.4008 -4.6082 3.3094 -4.986 4.1621 4.0263 -6.1585 -5.0906 2.7741 -8.0518 2.5972 8.0518 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 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 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 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1990 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FBC00600000200000000000000000000162040800204081000000000040818000001E04100000000C28C5DE04828892481008A80324F24C008280202102300098A1B044980A2072E09091840008649000E8C8079859020E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ferrous;2-amino-4-[1-[7-[1-(3-amino-3-carboxylato-propyl)sulfanylethyl]-13,17-bis(2-carboxylatoethyl)-3,8,12,18-tetramethyl-porphyrin-22,24-diid-2-yl]ethylsulfanyl]butanoate;hydron IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-4-[1-[7-[1-[(3-amino-3-carboxylatopropyl)thio]ethyl]-13,17-bis(2-carboxylatoethyl)-3,8,12,18-tetramethyl-2-porphyrin-22,24-diidyl]ethylthio]butanoate;hydron;iron(2+) IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-4-[1-[7-[1-(3-amino-3-carboxylatopropyl)sulfanylethyl]-13,17-bis(2-carboxylatoethyl)-3,8,12,18-tetramethylporphyrin-22,24-diid-2-yl]ethylsulfanyl]butanoate;hydron;iron(2+) IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-4-[1-[7-[1-(3-amino-3-carboxylatopropyl)sulfanylethyl]-13,17-bis(2-carboxylatoethyl)-3,8,12,18-tetramethylporphyrin-22,24-diid-2-yl]ethylsulfanyl]butanoate;hydron;iron(2+) IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 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-oxidanylidene-propyl)porphyrin-22,24-diid-2-yl]ethylsulfanyl]butanoate;hydron;iron(2+) IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 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 InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 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 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UMEBWDVAJMPSLP-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 886.248090 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C42H50FeN6O8S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 886.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [H+].[H+].[H+].[H+].CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=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] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [H+].[H+].[H+].[H+].CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=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] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 290 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 886.248090 59 4 0 4 0 0 0 0 6 4