27287 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 30 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 2 2 -1 4 -1 6 -1 7 -1 2 3 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 14 14 15 15 16 16 16 17 17 17 18 19 20 21 21 22 22 23 24 24 24 25 26 26 26 27 27 27 28 28 28 29 29 30 30 31 31 32 33 33 34 35 36 36 36 37 37 37 40 40 41 41 42 42 43 43 38 38 39 39 12 18 13 19 23 33 25 31 12 14 16 13 15 17 20 20 18 27 19 28 24 44 45 26 46 47 21 22 48 23 49 25 50 29 38 51 52 30 39 53 54 55 56 57 58 59 60 34 36 32 40 32 35 37 34 35 41 61 62 63 64 65 66 67 42 68 43 69 70 71 72 73 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 8.2334 7.6407 9.0357 13.2337 12.191 6.7568 8.2586 5.2534 6.7233 7.2574 9.7955 7.5588 8.8596 6.2562 9.7955 7.8502 10.594 5.9549 8.8261 8.5599 4.9872 8.5265 4.6858 7.4491 7.5588 11.5146 5.5855 10.5912 3.7182 7.2239 5.9214 6.2228 4.6858 3.7182 4.9537 2.8521 5.63 8.0418 12.3131 7.7995 2.9223 7.3791 2 8.3663 8.2781 10.1405 10.9316 8.9897 4.551 8.963 6.9329 7.0211 11.9681 11.177 5.1257 5.1697 6.0454 10.9667 11.0846 10.2157 4.5153 2.5421 2.3152 3.1622 6.1293 5.2625 5.1307 8.417 3.0007 7.736 6.7616 1.5066 1.9216 -5.9416 -5.1362 -4.1095 0.3548 -1.0283 -0.1247 1.2448 1.2448 2.6143 -1.6934 0.7777 -0.7257 0.5099 -1.6934 1.7789 -2.4988 0.1757 -0.7592 2.0468 -0.4578 -0.4578 2.981 0.4764 -3.4148 3.2823 0.5662 -2.4351 2.3846 0.7442 4.2165 3.2488 4.2165 2.0133 1.7454 2.981 0.2442 5.0219 -4.2202 -0.0358 5.0343 2.3509 5.9416 1.9644 -2.8423 -2.0502 -0.247 -0.3443 -0.9047 -0.8985 3.4212 -3.0713 -3.8634 0.989 1.0863 -2.0193 -2.895 -2.851 1.8912 2.7601 2.8779 3.4194 0.7812 -0.0658 -0.2927 5.3894 5.5212 4.6544 4.9787 2.9659 6.4486 5.9972 2.3398 1.3494 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 11 12 13 14 15 18 19 21 22 31 33 12 18 13 19 23 33 25 31 12 14 13 15 20 20 18 19 21 22 23 25 35 35 -2 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 995 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07FB800000000020000000000000000000162C58B0000000000000000000001FE00001E00000000000C08819E0032C8B2081000A80324F24C00828020210220089821306498082072C0D0D1842408648000C8C80798D9F39E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;3-[18-(2-carboxylatoethyl)-3,7,12,17-tetramethyl-8,13-divinyl-porphyrin-21,24-diid-2-yl]propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-2-porphyrin-21,24-diidyl]propanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxidanidyl-3-oxidanylidene-propyl)porphyrin-21,24-diid-2-yl]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;3-[18-(2-carboxylatoethyl)-3,7,12,17-tetramethyl-8,13-divinyl-porphine-21,24-diid-2-yl]propionate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H34N4O4.Zn/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-4 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FUTVBRXUIKZACV-UHFFFAOYSA-J Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 622.155847 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H30N4O4Zn-2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 624.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)[O-])CCC(=O)[O-].[Zn+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)[O-])CCC(=O)[O-].[Zn+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 108 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 622.155847 43 0 0 0 0 0 0 0 2 -1