122208 -OEChem-05012417182D 109108 0 1 0 0 0 0 0999 V2000 11.3670 1.2504 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 6.8040 1.9703 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7462 -3.2320 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.1571 7.5449 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.5735 6.5479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7214 2.2217 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 16.6724 3.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 3.0137 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2413 1.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7920 -7.4852 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.3750 -6.7823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9779 1.2767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4037 -0.0220 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 11.3719 2.5754 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 12.8277 1.2767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4164 3.7867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9803 -5.6573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4398 2.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6432 -0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1641 3.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4398 0.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3660 2.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1641 -0.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6114 3.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3977 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7255 -0.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5221 1.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6938 2.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9290 -1.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0818 2.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1135 -0.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8466 4.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2851 1.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5221 0.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8784 -1.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8972 4.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2851 0.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7263 2.3568 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.3404 -2.3181 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.4222 4.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0809 2.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7263 0.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3784 -2.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3045 4.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0836 0.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8527 3.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3460 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0019 5.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0033 2.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0081 2.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1576 -4.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5775 6.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7990 2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0858 2.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5634 -4.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2900 2.7947 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.9748 -5.7628 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3677 2.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3806 -6.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2893 -0.7786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2554 3.3614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5183 3.3633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5433 -0.7848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0498 2.8714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8400 -3.0052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8596 4.4729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9310 5.2668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4161 2.9103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6254 2.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3509 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2328 -0.1789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1017 -0.2969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8415 -2.6857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6884 -2.9126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9153 -2.0657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8039 5.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9370 5.3995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8051 4.5326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7104 -0.2633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5787 -0.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4569 0.7268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4677 3.2704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9311 3.9638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2377 3.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4114 -1.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7294 -2.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2805 -2.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5646 6.2593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4931 5.4654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6681 1.4808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4587 1.5817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4635 2.9965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6728 3.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7273 -3.5940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6432 -4.3866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6305 1.7685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9936 -5.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0777 -4.6082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6135 3.3094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6298 -4.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 4.1621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9882 4.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6154 -6.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7288 -5.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7741 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 10.0436 -8.0518 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 18.2147 2.5972 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 12.5140 8.0518 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 2 38 1 0 0 0 0 2 50 1 0 0 0 0 3 39 1 0 0 0 0 3 51 1 0 0 0 0 4 52 1 0 0 0 0 5 52 2 0 0 0 0 6 53 1 0 0 0 0 7 53 2 0 0 0 0 8 58 1 0 0 0 0 9 58 2 0 0 0 0 10 59 1 0 0 0 0 11 59 2 0 0 0 0 12 18 2 0 0 0 0 12 21 1 0 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 15 22 2 0 0 0 0 15 25 1 0 0 0 0 16 56 1 0 0 0 0 16102 1 0 0 0 0 16103 1 0 0 0 0 17 57 1 0 0 0 0 17104 1 0 0 0 0 17105 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 26 1 0 0 0 0 19 29 2 0 0 0 0 20 30 2 0 0 0 0 20 32 1 0 0 0 0 21 26 2 0 0 0 0 21 34 1 0 0 0 0 22 30 1 0 0 0 0 22 33 1 0 0 0 0 23 31 1 0 0 0 0 23 35 2 0 0 0 0 24 28 2 0 0 0 0 24 36 1 0 0 0 0 25 31 2 0 0 0 0 25 37 1 0 0 0 0 26 60 1 0 0 0 0 27 34 2 0 0 0 0 27 38 1 0 0 0 0 28 61 1 0 0 0 0 29 35 1 0 0 0 0 29 39 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 36 2 0 0 0 0 32 40 1 0 0 0 0 33 37 2 0 0 0 0 33 41 1 0 0 0 0 34 42 1 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 37 45 1 0 0 0 0 38 46 1 0 0 0 0 38 64 1 0 0 0 0 39 47 1 0 0 0 0 39 65 1 0 0 0 0 40 48 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 41 49 1 0 0 0 0 41 68 1 0 0 0 0 41 69 1 0 0 0 0 42 70 1 0 0 0 0 42 71 1 0 0 0 0 42 72 1 0 0 0 0 43 73 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 44 76 1 0 0 0 0 44 77 1 0 0 0 0 44 78 1 0 0 0 0 45 79 1 0 0 0 0 45 80 1 0 0 0 0 45 81 1 0 0 0 0 46 82 1 0 0 0 0 46 83 1 0 0 0 0 46 84 1 0 0 0 0 47 85 1 0 0 0 0 47 86 1 0 0 0 0 47 87 1 0 0 0 0 48 52 1 0 0 0 0 48 88 1 0 0 0 0 48 89 1 0 0 0 0 49 53 1 0 0 0 0 49 90 1 0 0 0 0 49 91 1 0 0 0 0 50 54 1 0 0 0 0 50 92 1 0 0 0 0 50 93 1 0 0 0 0 51 55 1 0 0 0 0 51 94 1 0 0 0 0 51 95 1 0 0 0 0 54 56 1 0 0 0 0 54 96 1 0 0 0 0 54 97 1 0 0 0 0 55 57 1 0 0 0 0 55 98 1 0 0 0 0 55 99 1 0 0 0 0 56 58 1 0 0 0 0 56100 1 0 0 0 0 57 59 1 0 0 0 0 57101 1 0 0 0 0 M CHG 8 1 2 4 -1 6 -1 8 -1 10 -1 13 -1 14 -1 106 1 M CHG 3 107 1 108 1 109 1 M END > 122208 > 1 > 1990 > 16 > 6 > 14 > AAADcfB/vABgAAAgAAAAAAAAAAAAAWIECAAgQIEAAAAAAECBgAAAHgQQAAAADCjF3gSCiJJIEAioAyTyTACCgCAhAjAAmKGwRJgKIHLgkJGEAAhkkADoyAeYWQIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > 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 > 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+) > 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+) > 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+) > 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+) > 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=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 > UMEBWDVAJMPSLP-UHFFFAOYSA-L > 886.248090 > C42H50FeN6O8S2 > 886.9 > [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] > [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] > 290 > 886.248090 > 0 > 59 > 0 > 4 > 0 > 0 > 0 > 6 > 4 > 1 12 6 1 13 6 1 14 6 1 15 6 > 1 5 255 > 12 18 8 12 21 8 13 19 8 13 23 8 14 20 8 14 24 8 15 22 8 15 25 8 18 28 8 19 26 8 19 29 8 20 30 8 20 32 8 21 26 8 22 30 8 23 31 8 23 35 8 24 28 8 24 36 8 25 31 8 29 35 8 32 36 8 38 64 3 39 65 3 56 100 3 57 101 3 $$$$