444098 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 26 8 8 8 8 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 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 6 -1 7 -1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 12 12 13 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 24 24 25 26 26 26 27 28 28 28 29 29 30 30 30 31 32 32 33 34 34 34 35 35 35 36 36 36 37 37 38 38 38 40 40 42 42 43 43 6 7 39 74 39 41 75 41 11 12 14 16 18 23 27 31 11 13 15 17 13 24 28 21 25 30 44 45 20 29 18 46 19 22 26 21 34 37 23 35 25 27 47 48 36 49 50 32 51 52 53 31 54 39 55 56 33 33 38 40 57 58 59 60 61 62 41 63 64 42 65 66 67 68 43 69 70 71 72 73 6 6 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 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 8.8575 7.9909 6.5959 2.4934 3.5422 8.8626 8.8953 7.428 10.3609 8.3741 8.0799 9.6779 9.3512 8.1126 7.7814 9.6779 7.1356 6.8742 5.9297 9.3839 8.4067 5.9297 6.8742 10.6223 7.1682 5.1339 10.9148 9.9268 10.655 8.1825 10.9475 11.8608 11.8608 9.9766 5.1338 4.2116 7.8181 12.6565 7.5898 12.6593 3.4157 8.2239 13.5799 7.2652 7.3534 6.6936 11.0389 6.732 5.5893 4.7986 10.4338 10.2836 9.4198 11.0932 8.6986 8.6105 9.4773 10.3442 10.476 4.7584 4.6404 5.5092 3.7562 4.5468 7.2015 13.032 13.1499 12.281 12.5836 7.8589 8.8404 14.0749 13.6556 7.6235 2 -1.1532 5.2169 4.1902 -0.1996 1.1788 0.2103 -2.4628 -1.1262 -1.1262 1.774 0.8295 0.8623 1.774 -3.0821 2.5794 -3.0494 0.5681 -0.3763 -0.6377 -3.9938 -3.9938 -1.6147 -1.8762 0.5681 -2.788 -0.0322 -0.3436 2.5917 -2.788 3.4954 -1.8435 -0.6051 -1.5821 -4.7992 -2.2202 -0.4187 -4.8023 0.0005 4.3008 -2.1841 0.1869 -5.7162 -1.7936 2.923 2.1308 1.0029 1.0273 -3.2285 0.3885 0.4893 2.2348 3.0987 2.9486 -3.2266 3.1519 3.944 -5.1667 -5.2985 -4.4317 -1.7268 -2.5956 -2.7136 -0.8394 -0.9402 -4.7368 -0.4928 0.376 0.4939 -2.7995 -6.2174 -5.7816 -2.1668 -1.1782 5.7162 0.1758 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 9 10 10 11 12 12 14 14 16 16 17 20 23 24 29 11 12 14 16 18 23 27 31 11 13 17 13 24 21 25 20 29 18 21 25 27 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1580 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB800000000200000000000000000000162040800000000000000000000818000001E00000800000C08819E00028892081200A80324F24C00828020210220089821304498082072C09091844008648000C8C8079859020E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ferrous;3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-porphyrin-21,23-diid-2-yl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-2-porphyrin-21,23-diidyl]propanoic acid;iron(2+) IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[8,13-bis(ethenyl)-18-(3-hydroxy-3-oxopropyl)-3,7,12,17-tetramethyl-porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ferrous;3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-porphine-21,23-diid-2-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H34N4O4.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;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KABFMIBPWCXCRK-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 616.177291 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H32FeN4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 616.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=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 2021.10.14 101 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 616.177291 43 0 0 0 0 0 0 0 2 -1