4971 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 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 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 24 24 25 25 26 27 28 29 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 38 38 41 41 42 42 39 75 40 76 39 40 17 20 50 18 19 51 11 15 13 16 11 12 21 13 14 22 23 15 31 23 16 34 28 29 24 28 25 30 27 29 26 30 32 43 44 33 45 46 47 26 35 27 36 37 38 48 49 52 53 54 55 39 56 57 40 58 59 60 61 62 63 64 65 66 67 68 41 69 42 70 71 72 73 74 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 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 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 74 75 76 8.0511 2.4934 6.6561 3.5422 10.4702 8.9684 8.9349 7.465 8.4344 5.9297 8.133 9.4355 6.8974 5.9297 9.7704 6.8974 11.0377 9.7704 8.1665 11.0712 7.8416 5.1339 7.1653 12.0071 9.469 12.0071 8.4678 10.7381 7.1988 10.7715 10.0111 8.2427 4.2116 5.0637 12.8028 10.0618 12.8056 7.7971 7.65 3.4157 13.7262 8.1041 7.3255 7.4137 5.5892 4.7986 6.7269 11.1746 6.7626 9.8506 8.9603 11.2013 10.5181 10.368 9.5041 8.7588 8.6706 3.7562 4.5469 4.7537 4.5268 5.3737 13.1783 13.2962 12.4273 9.5624 10.4293 10.5611 12.7299 7.1909 14.2212 13.8019 7.6882 8.7103 7.6836 2 5.2734 -0.2026 4.2467 1.1759 -1.1411 -2.5106 0.2284 -1.1411 1.8306 -0.6405 0.8629 1.8306 -0.3727 -1.6417 0.8964 -1.9096 -0.3392 -3.1116 -3.1451 -1.8761 2.636 -0.0351 0.595 -0.607 -4.0793 -1.6082 -4.0793 0.595 -2.8438 -2.8438 2.6483 3.552 -0.4216 -2.1417 -0.0014 -4.8847 -2.2102 -4.821 4.3574 0.1839 -1.8197 -5.7728 2.9795 2.1873 0.3857 0.4865 1.0334 1.0353 -3.2844 -1.1627 -1.8907 -3.2906 2.2915 3.1553 3.0052 3.2085 4.0006 -0.8423 -0.9431 -1.6048 -2.4517 -2.6786 -0.4947 0.3741 0.492 -5.2522 -5.3841 -4.5172 -2.8256 -4.6908 -2.1929 -1.2043 -6.2326 -5.903 5.7728 0.1728 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 8 11 13 15 16 17 17 18 18 19 19 20 20 24 25 17 20 18 19 11 15 13 16 23 23 28 29 24 28 25 30 27 29 26 30 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1010 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371F07FB800000000000000000000000000000162C58B0000000000000000000001FE00001E00100800000C08819E0032C8B2C99200A80324F24C00828020210220089921306498082072C0D0D1846408649000C8C80798D9F39E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-22,23-dihydroporphyrin-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-22,23-dihydroporphyrin-2-yl]propanoic acid 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-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid 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-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid 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-22,23-dihydroporphyrin-2-yl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-22,23-dihydroporphin-2-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H34N4O4/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/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZCFFYALKHPIRKJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 562.25800558 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H34N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 562.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 132 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 562.25800558 42 0 0 0 0 0 0 0 1 -1