24868311 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 17 16 11 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 1 1 1 1 1 1 1 1 1 1 1 1 3 1 6 -1 1 2 2 2 2 3 4 5 9 9 9 10 10 10 11 11 11 12 12 13 14 15 16 16 16 17 17 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 6 7 8 15 6 18 19 13 23 32 14 35 36 12 13 18 14 19 20 15 20 17 18 21 19 22 31 24 33 25 34 26 27 25 37 38 28 39 29 40 30 41 30 42 1 1 2 2 1 7 2 2 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 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 9.8552 8.1962 9.9282 4.666 4.666 9.0602 8.6995 7.6928 6.4144 6.4144 5.5321 5.5321 6.426 6.426 7.3321 3.8 3.8 4.666 4.666 7.3321 2.9061 2.9061 7.2746 2 2 8.1464 7.2631 9.0066 8.1232 8.995 7.8678 5.874 2.9132 2.9132 5.874 6.9478 1.4643 1.4643 8.1535 6.7226 9.547 8.1161 -3.2126 1.886 1.8927 -1.1381 2.8619 2.3894 1.0219 2.7501 -1.1727 2.8965 0.3619 1.3619 -0.1728 1.8965 1.3827 0.3619 1.3619 -0.1381 1.8619 0.3411 -0.1728 1.8965 -1.6827 0.3411 1.3827 -1.1928 -2.6826 -1.7027 -3.1926 -2.7027 0.029 -1.4765 -0.7928 2.5165 3.2002 3.2126 0.029 1.6948 -0.5728 -2.9864 -1.399 -3.8126 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 13 14 15 16 16 17 21 22 23 23 24 26 27 28 29 12 13 14 20 15 20 17 21 22 24 25 26 27 25 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 768 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B38204400000000000000000000000000000000003060C1800000000000C15000001E06100000000C0E81D82030C182C000028802A4524070C2004025070008881D0066C808207AC1979184218C609000C8C9C71D88C08E9000C0C020120100A001858040240200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1-amino-4-(4-chloroanilino)-9,10-dioxo-anthracene-2-sulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1-amino-4-(4-chloroanilino)-9,10-dioxo-2-anthracenesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1-amino-4-(4-chloroanilino)-9,10-dioxoanthracene-2-sulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1-amino-4-(4-chloroanilino)-9,10-dioxoanthracene-2-sulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1-azanyl-4-[(4-chlorophenyl)amino]-9,10-bis(oxidanylidene)anthracene-2-sulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1-amino-4-(4-chloroanilino)-9,10-diketo-anthracene-2-sulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H13ClN2O5S.Na/c21-10-5-7-11(8-6-10)23-14-9-15(29(26,27)28)18(22)17-16(14)19(24)12-3-1-2-4-13(12)20(17)25;/h1-9,23H,22H2,(H,26,27,28);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KINIBOSGQKLOIT-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.0053146 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H12ClN2NaO5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=C(C=C4)Cl)S(=O)(=O)[O-])N.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=C(C=C4)Cl)S(=O)(=O)[O-])N.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 138 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.0053146 30 0 0 0 0 0 0 0 2 12