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102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 7.9183 5.8973 14.2727 8.7085 13.2237 10.1248 7.955 9.379 7.9232 6.5293 7.1945 9.9173 8.7154 8.7154 9.9491 7.1627 5.9911 5.9911 7.4803 9.6331 9.6648 10.8365 6.2768 8.398 8.4297 6.2452 10.8365 7.4485 5.0735 5.0735 6.8917 11.6322 8.9736 8.9297 11.635 6.8558 4.2776 4.2776 7.2975 12.5546 8.5532 6.7089 3.3553 13.3503 9.1288 7.1147 6.5261 5.5317 4.9431 3.9486 3.36 3.7658 3.1772 3.583 2.9944 3.4002 2 2.8116 4.3946 10.0696 10.0947 5.8406 5.8068 6.6401 11.9674 11.1767 9.4109 9.4823 8.3928 9.2397 9.4667 11.2617 12.13 12.0082 7.3552 6.4883 6.3565 3.9022 3.7842 4.653 4.356 7.7277 7.8118 12.2194 13.01 8.1159 8.0444 5.5323 6.2786 6.1945 2.8619 3.2769 7.7312 14.766 9.0653 6.7777 5.7032 4.9747 4.7716 5.5 3.697 2.7435 4.1961 4.2802 2.747 2.6629 4.1996 3.6518 2.0654 1.3835 1.9346 2.3104 2.4467 3.3128 4.3292 5.0112 4.4601 3.3924 -0.0706 4.3636 9.6868 5.7419 8.6898 2.1199 3.4186 4.7173 3.4186 1.5182 4.179 5.3507 1.5499 2.7216 5.319 2.6899 4.1473 0.6323 5.0649 1.804 3.925 1.804 6.2366 0.6323 5.0649 2.9757 6.2366 2.9439 3.8932 -0.1761 4.5306 7.0544 -0.2337 2.3737 7.042 2.3384 4.4987 -1.0901 4.1443 7.9617 -1.8985 4.1122 4.7499 8.7794 -2.8125 -3.6209 -3.5154 -4.3238 -4.2182 -5.0266 -5.9406 -6.749 -7.663 -8.4714 -9.3854 -8.3658 -10.1938 -9.4909 5.5052 1.3571 1.3634 5.5033 0.3905 5.0522 4.9513 6.6148 7.4087 -0.5437 -0.7707 0.0763 1.8786 2.0004 2.8687 7.4095 7.5414 6.6746 2.8319 1.963 1.845 5.1137 -1.5365 -0.7439 3.6227 3.7236 8.4012 7.6074 -0.5718 -1.4521 -2.2447 4.4876 3.4972 -2.8779 4.7391 10.1938 -4.1876 -2.9195 -3.243 -4.9196 -4.5961 -3.6516 -4.9612 -6.387 -5.5944 -6.3026 -7.0952 -7.7284 -9.952 -7.7493 -8.3004 -8.9824 -9.8288 -10.695 -10.5587 -10.1074 -9.5563 -8.8744 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 7 7 8 8 9 9 10 10 11 12 12 13 14 15 15 16 17 17 18 18 22 29 31 11 14 12 15 13 16 17 18 23 20 22 20 21 21 27 26 23 29 26 30 27 30 2 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB800000000200000000000000000000162040800204081000000000040818000001E00000800000D1CA19E02028892081200A80324F24C00828020210220089821304498083472C0919184500866C000C8D8079859020E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ferrous;3-[18-(2-carboxyethyl)-8-[(1S,4Z,8Z,12E)-1-hydroxy-13,14-dimethyl-pentadeca-4,8,12-trienyl]-3,7,12,17-tetramethyl-13-vinyl-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-[18-(2-carboxyethyl)-13-ethenyl-8-[(1S,4Z,8Z,12E)-1-hydroxy-13,14-dimethylpentadeca-4,8,12-trienyl]-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 2021.05.07 3-[18-(2-carboxyethyl)-13-ethenyl-8-[(1<I>S</I>,4<I>Z</I>,8<I>Z</I>,12<I>E</I>)-1-hydroxy-13,14-dimethylpentadeca-4,8,12-trienyl]-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 2021.05.07 3-[18-(2-carboxyethyl)-13-ethenyl-8-[(1S,4Z,8Z,12E)-1-hydroxy-13,14-dimethylpentadeca-4,8,12-trienyl]-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 2021.05.07 3-[8-[(1S,4Z,8Z,12E)-13,14-dimethyl-1-oxidanyl-pentadeca-4,8,12-trienyl]-13-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 2021.05.07 ferrous;3-[18-(2-carboxyethyl)-8-[(1S,4Z,8Z,12E)-1-hydroxy-13,14-dimethyl-pentadeca-4,8,12-trienyl]-3,7,12,17-tetramethyl-13-vinyl-porphine-21,23-diid-2-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C49H60N4O5.Fe/c1-9-35-31(5)40-27-45-49(46(54)20-18-16-14-12-10-11-13-15-17-19-30(4)29(2)3)34(8)41(53-45)25-38-32(6)36(21-23-47(55)56)43(51-38)28-44-37(22-24-48(57)58)33(7)39(52-44)26-42(35)50-40;/h9,11,13-14,16,19,25-29,46,54H,1,10,12,15,17-18,20-24H2,2-8H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-2/b13-11-,16-14-,30-19+,38-25?,39-26?,40-27?,41-25?,42-26?,43-28?,44-28?,45-27?;/t46-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MSDQYARVLRSHGB-HQRZMRPPSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 838.375657 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C49H58FeN4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 838.9 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(CCC=CCCC=CCCC=C(C)C(C)C)O)C)C=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@H](CC/C=C\CC/C=C\CC/C=C(\C)/C(C)C)O)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 2021.05.07 122 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 838.375657 59 1 1 0 3 3 0 0 2 -1