444125 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 26 16 16 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 1 1 1 1 2 8 -1 9 -1 1 1 2 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 22 22 23 24 24 25 25 26 27 27 28 28 29 29 30 31 32 33 34 34 34 35 35 35 36 36 36 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 8 9 21 78 37 79 44 80 44 45 81 45 12 15 14 17 23 31 25 30 13 22 18 20 16 28 18 26 19 21 19 29 34 35 38 46 47 39 48 23 49 24 32 36 26 27 50 33 37 30 51 31 52 33 32 40 41 53 54 55 56 57 58 42 59 60 43 61 44 62 63 64 65 66 67 68 69 70 71 72 45 73 74 75 76 77 6 6 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 2 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 21 2 39 16 48 2 1 37 3 43 27 61 2 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 7.1394 6.4644 2.4934 8.0492 9.4441 13.5808 12.5381 7.1772 7.1445 8.6428 5.7098 7.9598 7.6658 6.3618 6.3944 6.656 7.9598 6.6886 7.633 8.2586 6.0632 8.9369 9.2294 10.1427 5.156 5.4501 4.2116 5.4175 8.9042 5.156 9.1967 10.1427 4.2116 6.1 8.2087 10.9412 3.4157 7.8575 5.0694 10.9384 3.4158 11.8618 3.5421 8.4502 12.6602 8.7747 8.6865 5.6958 9.3751 5.0139 4.9755 9.3208 5.5988 5.735 6.6012 8.7156 8.5656 7.7017 10.4876 11.2787 2.9223 7.3413 7.4295 5.0008 4.4532 5.138 11.3139 11.4318 10.5629 3.7912 2.9223 3.0403 12.3153 11.5242 2.9271 3.6205 4.1572 6.0969 2 8.4167 14.0759 0.8174 5.466 0.1369 -5.4661 -4.4393 -0.0345 -1.4175 -0.4922 2.1809 0.8444 0.8444 -1.0788 -2.0232 2.8001 -1.1115 3.7446 2.8329 -2.0232 3.7446 -2.8286 4.55 -0.8174 0.1271 0.3885 0.0944 -0.8174 0.3559 2.5387 2.5387 1.5943 1.627 1.3655 1.3329 -2.8317 4.5623 -0.2135 -0.2496 -3.7446 4.4394 1.9711 1.9384 0.177 -1.2416 -4.55 -0.425 -3.1721 -2.38 5.0494 -1.256 -1.2579 2.9735 2.9979 -2.4667 -3.3329 -3.1966 4.2054 5.0693 4.9192 -0.6362 -0.7336 -0.625 -3.4011 -4.1933 5.0556 4.3708 3.8232 1.4778 2.3466 2.4645 2.4318 2.3138 1.445 0.5997 0.6971 -1.32 -1.8566 -1.1632 5.9654 -0.2385 -5.9654 -0.4077 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 8 8 8 8 6 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 21 22 25 28 29 37 12 15 14 17 23 31 25 30 13 22 18 16 28 18 26 19 19 29 39 23 26 30 31 43 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1600 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371F07FB800600000200000000000000000000162040800000000000000000000818000001E04000800000C0885DE00828892081204A80324F24C00828020210220009821304498082072C09091844008648000C8C8079859020E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ferrous;3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-7,12-bis[(1S)-1-sulfanylethyl]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)-7,12-bis[(1S)-1-mercaptoethyl]-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 2021.10.14 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-7,12-bis[(1<I>S</I>)-1-sulfanylethyl]porphyrin-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)-3,8,13,17-tetramethyl-7,12-bis[(1S)-1-sulfanylethyl]porphyrin-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-[18-(3-hydroxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis[(1S)-1-sulfanylethyl]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)-7,12-bis[(1S)-1-mercaptoethyl]-3,8,13,17-tetramethyl-porphine-21,23-diid-2-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20H,7-10H2,1-6H3,(H6,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2/t19-,20-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XSWPXBWSKQRBRZ-FKLPMGAJSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 684.152734 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H36FeN4O4S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 684.7 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)S)C)C(C)S)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@H](C)S)C)[C@H](C)S)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 2021.10.14 103 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 684.152734 45 2 2 0 0 0 0 0 2 -1