24868313 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 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 5 -1 1 1 1 1 2 3 4 8 8 8 9 9 9 10 10 10 11 11 12 13 14 15 16 16 17 17 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 31 31 32 32 33 5 6 7 14 5 15 18 12 20 35 13 38 39 11 12 15 13 18 19 14 19 16 17 22 18 23 34 21 25 24 28 26 36 27 37 29 31 30 40 27 41 42 32 43 30 44 45 33 46 33 47 48 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 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 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 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 4.666 3.8 3.8 4.666 7.3321 7.2746 7.2631 2.9061 2.9061 8.1232 8.1464 2 2 6.3473 8.995 9.0066 8.1273 6.3272 7.2232 7.8678 5.874 2.9132 2.9132 5.874 6.9478 8.1535 1.4643 1.4643 5.8176 9.5283 9.547 8.6642 5.7855 7.2184 2.6555 2.6622 -0.3687 3.6313 3.1588 1.7914 3.5196 -0.4033 3.6659 1.1313 2.1313 0.5967 2.666 2.1521 0.6313 1.1313 2.1313 2.6313 1.1105 -0.9132 -1.9132 0.5967 2.666 -2.4232 -0.4233 1.1105 2.1521 -2.4095 -1.9332 -0.9333 -3.4648 -3.4509 -3.9821 0.7984 -0.707 -0.0233 3.286 3.9697 3.9821 0.1967 0.7984 2.4642 -2.0871 -2.2494 -0.6295 -3.7748 -3.7526 -4.6021 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 12 13 14 16 16 17 20 20 21 21 22 23 24 24 25 26 28 29 31 32 11 12 13 19 14 19 17 22 23 21 25 24 28 26 27 29 31 30 27 32 30 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 861 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 00000371C07B38204000000000000000000000000000000000003060C1830000000000C15400001E04100000000C0C81D80030C1C2C000028802A4524070C2004025020008881D0064C808207AC0959184218C609000C8C9C71D88C08E900080C020120100A001058040240200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1-amino-4-(1-naphthylamino)-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-(1-naphthalenylamino)-9,10-dioxo-2-anthracenesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1-amino-4-(naphthalen-1-ylamino)-9,10-dioxoanthracene-2-sulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1-amino-4-(naphthalen-1-ylamino)-9,10-dioxoanthracene-2-sulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1-azanyl-4-(naphthalen-1-ylamino)-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-9,10-diketo-4-(1-naphthylamino)anthracene-2-sulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H16N2O5S.Na/c25-22-19(32(29,30)31)12-18(26-17-11-5-7-13-6-1-2-8-14(13)17)20-21(22)24(28)16-10-4-3-9-15(16)23(20)27;/h1-12,26H,25H2,(H,29,30,31);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BLOBABILSRPNHR-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.05993704 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H15N2NaO5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C=CC=C2NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)[O-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C=CC=C2NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)[O-].[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 2021.10.14 466.05993704 33 0 0 0 0 0 0 0 2 12