104978 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 82 83 17 17 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 25 26 27 27 28 29 29 30 30 31 31 31 32 32 32 33 33 34 34 35 35 35 36 38 39 39 40 40 42 43 43 44 44 45 45 45 46 46 46 47 47 50 51 51 51 36 38 25 26 23 35 40 42 37 79 41 48 80 49 81 48 49 52 82 53 83 52 53 22 31 32 39 45 46 19 20 21 24 27 25 29 26 30 23 28 24 54 33 34 28 55 56 36 57 38 58 48 59 60 49 61 62 37 63 41 64 40 65 66 37 41 42 44 67 68 43 47 69 50 70 52 71 72 53 73 74 50 51 75 76 77 78 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 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 77 78 79 80 81 82 83 9.0602 2 5.5301 7.2622 9.8602 9.0602 2 2.932 7.2622 3.7981 5.5301 10.7263 8.1282 11.5923 7.2622 5.5301 9.8602 5.5301 5.5301 6.3961 4.6641 5.5301 6.3961 6.3961 6.3961 4.6641 4.6641 4.6641 7.2901 3.7702 4.6641 6.3961 7.2901 3.7702 8.1282 8.1962 8.1962 2.8641 10.7263 8.9942 2.8641 10.7263 11.5923 11.5923 9.8602 8.9942 12.4583 3.7981 6.3961 12.4583 13.3244 10.7263 8.1282 6.9331 4.1272 4.1272 7.2829 3.7773 5.0626 4.2656 6.6082 7.0067 7.2829 3.7773 7.7297 8.5267 9.3928 8.5957 11.5923 11.5923 9.6482 9.2497 8.5957 9.3928 12.9953 13.0144 13.8613 13.6344 9.0579 2.3951 7.2622 11.2632 8.6651 -2.3088 -2.3088 -4.3329 0.6671 0.1671 -4.3571 -4.3571 2.1671 3.6671 0.6671 3.6671 4.6671 3.1671 3.1671 1.6671 1.6671 2.1671 -2.3329 -1.3329 -2.8329 -2.8329 0.6671 0.1671 -0.8329 -3.8329 -3.8329 -0.8329 0.1671 -2.2983 -2.2983 2.1671 2.1671 -4.3676 -4.3676 0.1671 -2.8121 -3.8537 -2.8121 1.6671 0.6671 -3.8537 0.6671 0.1671 2.1671 3.1671 1.6671 0.6671 1.6671 3.1671 1.6671 0.1671 3.6671 2.1671 -1.1429 -1.1429 0.4771 -1.6783 -1.6783 2.642 2.642 1.5845 2.2747 -4.9876 -4.9876 -0.3079 -0.3079 1.142 1.142 -0.4529 2.7871 3.7497 3.0594 1.1921 1.1921 1.9771 -0.3699 -0.1429 0.704 -4.9771 1.8571 4.2871 4.9771 3.4771 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 18 18 19 19 20 20 21 22 22 23 25 26 27 29 30 33 34 36 38 39 39 42 43 44 47 25 26 20 21 24 27 25 29 30 23 28 24 33 34 28 36 38 37 41 37 41 42 44 43 47 50 50 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1490 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07F3C000600000000000000000000000000000000003060C1020000000000815000001E02000800000C0EE1982632CE830006008802A4D248008208002127400888008F6FC84F2722C7B3BB877828E5C015DAF98790E0FC0E28200128000818005040025000103000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-6-oxo-xanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methyl-anilino]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-6-oxo-9-xanthenyl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]-<I>N</I>-(carboxymethyl)-4-methylanilino]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-[2-[5-[2,7-bis(chloranyl)-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]-2-[bis(2-hydroxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-methyl-phenyl]-(2-hydroxy-2-oxoethyl)amino]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-6-keto-xanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methyl-anilino]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C36H30Cl2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OZLGRUXZXMRXGP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 768.1124944 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H30Cl2N2O13 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 769.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)Cl)O)Cl)N(CC(=O)O)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)Cl)O)Cl)N(CC(=O)O)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 221 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 768.1124944 53 0 0 0 0 0 0 0 1 -1