71301356 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 27 17 17 17 17 16 16 11 8 8 8 8 8 8 8 8 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 1 1 1 1 2 3 4 5 6 6 6 6 7 7 7 7 9 9 10 10 11 12 17 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 30 30 31 32 33 33 34 34 35 35 36 36 37 37 38 38 39 40 41 41 42 42 43 44 45 46 47 48 49 50 51 51 52 52 53 54 9 10 11 12 47 48 49 50 13 14 21 39 15 16 22 40 23 55 24 56 25 26 19 27 61 20 28 62 32 31 73 74 75 76 27 35 28 36 29 31 30 32 37 38 33 47 34 48 41 42 45 49 46 50 43 57 44 58 39 59 40 60 43 44 45 63 46 64 65 66 67 68 51 52 53 54 53 69 54 70 71 72 6 6 6 6 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 2 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 19 -1 17 32 26 42 1 1 20 -1 18 31 25 41 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 5.1456 6.8467 3.4446 10.1476 0.1437 8.9443 1.347 4.8881 6.0853 4.2059 6.0853 4.2059 8.2986 9.59 1.9927 0.7012 5.6456 4.6456 4.6456 5.6456 9.7078 0.5834 6.5853 3.7059 6.5853 3.7059 6.4117 3.8796 7.5585 2.7327 6.4117 3.8796 8.3616 1.9297 7.5585 2.7327 7.1992 3.0921 8.1807 2.1105 7.1992 3.0921 8.3616 1.9297 8.1807 2.1105 7.7222 2.5691 9.384 0.9073 8.7359 1.5554 9.5724 0.7189 6.6223 3.669 7.6591 2.6322 7.0845 3.2068 5.8577 4.4336 7.0845 3.2068 8.9434 1.3479 8.6541 1.6371 8.8365 1.4548 10.1542 0.1371 9.5978 10.2913 0.6934 0 4.4276 5.1466 3.7085 2.6449 6.2102 7.5992 1.2559 10.9152 4.7696 4.0855 4.0855 4.7696 8.3628 6.8356 0.4923 2.0195 7.2632 1.5919 7.2632 1.5919 8.245 0.6102 5.6356 3.2195 3.2195 5.6356 6.6204 2.2347 3.5908 5.2643 2.2347 6.6204 2.9274 5.9277 5.2643 3.5908 7.3022 1.5529 6.9535 1.9016 1.5529 7.3022 5.9277 2.9274 1.9016 6.9535 4.6634 4.1917 3.2907 5.5644 5.0502 3.8049 4.3592 4.4959 4.4596 4.3955 4.6525 4.2026 7.9115 0.9436 7.8458 1.0093 0.9436 7.9115 5.7134 3.1417 1.5013 7.3538 5.662 3.1932 4.5735 4.2816 8.8551 8.0351 0 0.82 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 23 23 24 24 27 28 29 29 30 30 33 34 35 36 37 38 39 40 47 48 49 50 51 52 27 35 28 36 37 38 33 47 34 48 49 50 43 44 39 40 43 44 51 52 53 54 53 54 1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1570 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07FBC206700001000000000000000000000000000003060C1820000000040815400001E06184800000C0E81D82030C780620202A803A4724070D20410242700188819376ED80A263293979380710464D81108DD0798C8808E80801020201110000100204040222000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;cobalt;3-[(2E)-2-(5,8-dichloro-1-oxo-2-naphthylidene)hydrazino]-4-hydroxy-benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;cobalt;3-[(2E)-2-(5,8-dichloro-1-oxo-2-naphthalenylidene)hydrazinyl]-4-hydroxybenzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;cobalt;3-[(2<I>E</I>)-2-(5,8-dichloro-1-oxonaphthalen-2-ylidene)hydrazinyl]-4-hydroxybenzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;cobalt;3-[(2E)-2-(5,8-dichloro-1-oxonaphthalen-2-ylidene)hydrazinyl]-4-hydroxybenzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;3-[(2E)-2-[5,8-bis(chloranyl)-1-oxidanylidene-naphthalen-2-ylidene]hydrazinyl]-4-oxidanyl-benzenesulfonamide;cobalt IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;cobalt;3-[(N'E)-N'-(5,8-dichloro-1-keto-2-naphthylidene)hydrazino]-4-hydroxy-benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/2C16H11Cl2N3O4S.Co.Na/c2*17-10-3-4-11(18)15-9(10)2-5-12(16(15)23)20-21-13-7-8(26(19,24)25)1-6-14(13)22;;/h2*1-7,21-22H,(H2,19,24,25);;/q;;;+1/b2*20-12+;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OUTFPGPHGXBHSR-QQKURCPPSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 905.889477 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H22Cl4CoN6NaO8S2+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 906.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C(C=C1S(=O)(=O)N)NN=C2C=CC3=C(C=CC(=C3C2=O)Cl)Cl)O.C1=CC(=C(C=C1S(=O)(=O)N)NN=C2C=CC3=C(C=CC(=C3C2=O)Cl)Cl)O.[Na+].[Co] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C(C=C1S(=O)(=O)N)N/N=C\2/C(=O)C3=C(C=CC(=C3C=C2)Cl)Cl)O.C1=CC(=C(C=C1S(=O)(=O)N)N/N=C\2/C(=O)C3=C(C=CC(=C3C=C2)Cl)Cl)O.[Na+].[Co] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 261 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 903.892428 54 0 0 0 2 2 0 0 4 -1