71301437 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 84 24 17 17 16 16 11 11 8 8 8 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 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 6 1 7 1 17 -1 23 1 1 1 1 1 1 2 3 4 4 4 4 5 5 5 5 8 9 9 10 10 11 12 17 18 19 19 19 20 21 21 21 22 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 32 33 33 34 35 36 36 37 38 38 39 39 40 40 41 41 42 42 43 43 44 45 45 46 46 47 48 48 50 51 51 52 53 53 54 54 55 56 56 57 58 59 59 60 8 9 10 11 12 55 57 8 13 14 25 15 16 24 49 61 27 62 28 63 26 33 23 23 20 34 68 31 22 35 73 37 47 83 84 29 30 29 31 34 36 35 38 64 32 40 32 41 37 42 39 45 44 65 46 48 66 43 53 47 67 50 69 52 70 44 54 71 49 72 51 55 50 49 74 75 52 57 76 56 77 58 78 59 58 79 60 80 60 81 82 6 6 6 6 6 1 1 1 2 2 1 2 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 2 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 20 -1 19 31 32 26 2 1 22 -1 21 37 46 33 2 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 84 0.8 2.4 4 4 2.8571 5.6 7.2 2.4 4 0.8 4.5 1.7143 4 5.6 0.5714 1.7143 7.2 5.6 4 5.1429 0.5714 0.5 7.4286 2.8571 7.2 4.6667 5.6 1 5.6 7.2 5.5 6 1.5 5 0.8 5.1429 0.6667 2.4 7.2 7.3333 6.5 2.8571 6.2857 5.1429 3 0.8 7.5 1.7143 4 6.2857 2 2.5 7.4286 6.2857 0.8 7.4286 3.5 6.6667 2.4 3.3333 4 4 0.5714 5.0406 4.5031 3.036 6.6902 7 7.1414 3.1274 4.9982 3.4869 2.4 1.3768 6.0936 3.127 8.0721 5.6427 8.0654 6.6135 2.9245 3.9502 1.3333 4 0 0 -10 0 -17.8 0 0 -2.35 -18.35 -16.35 -8.35 -10.15 -2.15 -1.8 -20.35 -20.15 -11.8 -12.15 -12.35 -10.35 -10.35 -8.35 -9.8 -19.8 -2 -6.35 -16.35 -14.35 -4.15 -3.8 -8.15 -6.15 -8.15 -14.35 -12.35 -18.15 -6.35 -16.15 -16.15 -5.8 -7.8 -9.8 -17.8 -20.15 -14.15 -4.35 -8 -18.15 -15.8 -10.15 -6.15 -7.8 -18 -19.8 -2.35 -20 -8 -22.35 -4.15 -5.8 -4.35 -20.35 -18.35 -3.8294 -18.07 -16.0439 -5.8458 -14.15 -7.7346 -10.3854 -20.7783 -13.7273 -12.15 -18.6994 -10.7655 -7.6496 -17.9604 -19.8478 -20.1007 -22.9925 -3.775 -5.6124 -22.35 -22.15 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 8 8 27 27 28 28 30 30 32 34 35 36 38 39 39 40 41 43 43 45 46 46 47 48 51 53 54 55 56 57 59 34 36 35 38 32 40 41 39 45 44 48 43 53 47 50 44 54 49 51 55 50 49 57 56 58 59 58 60 60 2 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1900 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07FBC306600008000000000000000000000000000003060C1830400000040C15400001E061C4800000C0E81D82030C7C0724282A903A4724370D20410202700388819276EDA0A26B293979380700464D81108D98798C8B08EA880116020131000510022C040262000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;chromium;3-[(2Z)-2-(5,8-dichloro-2-oxo-1-naphthylidene)hydrazino]-4-hydroxy-benzenesulfonamide;(4Z)-4-[(2-hydroxy-1-naphthyl)hydrazono]-7-nitro-3-oxo-naphthalene-1-sulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;chromium;3-[(2Z)-2-(5,8-dichloro-2-oxo-1-naphthalenylidene)hydrazinyl]-4-hydroxybenzenesulfonamide;(4Z)-4-[(2-hydroxy-1-naphthalenyl)hydrazinylidene]-7-nitro-3-oxo-1-naphthalenesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;chromium;3-[(2<I>Z</I>)-2-(5,8-dichloro-2-oxonaphthalen-1-ylidene)hydrazinyl]-4-hydroxybenzenesulfonamide;(4<I>Z</I>)-4-[(2-hydroxynaphthalen-1-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;chromium;3-[(2Z)-2-(5,8-dichloro-2-oxonaphthalen-1-ylidene)hydrazinyl]-4-hydroxybenzenesulfonamide;(4Z)-4-[(2-hydroxynaphthalen-1-yl)hydrazinylidene]-7-nitro-3-oxonaphthalene-1-sulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;3-[(2Z)-2-[5,8-bis(chloranyl)-2-oxidanylidene-naphthalen-1-ylidene]hydrazinyl]-4-oxidanyl-benzenesulfonamide;chromium;(4Z)-7-nitro-3-oxidanylidene-4-[(2-oxidanylnaphthalen-1-yl)hydrazinylidene]naphthalene-1-sulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;chromium;3-[(N'Z)-N'-(5,8-dichloro-2-keto-1-naphthylidene)hydrazino]-4-hydroxy-benzenesulfonamide;(4Z)-4-[(2-hydroxy-1-naphthyl)hydrazono]-3-keto-7-nitro-naphthalene-1-sulfonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H13N3O7S.C16H11Cl2N3O4S.Cr.2Na/c24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31(28,29)30;17-10-3-4-11(18)15-9(10)2-6-14(23)16(15)21-20-12-7-8(26(19,24)25)1-5-13(12)22;;;/h1-10,21,24H,(H,28,29,30);1-7,20,22H,(H2,19,24,25);;;/q;;;2*+1/b22-20-;21-16+;;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QZEPVAPDRXKHHH-NQAYFHJJSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 947.952197 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H24Cl2CrN6Na2O11S2+2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 949.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C=CC(=C2NN=C3C4=C(C=C(C=C4)[N+](=O)[O-])C(=CC3=O)S(=O)(=O)O)O.C1=CC(=C(C=C1S(=O)(=O)N)NN=C2C(=O)C=CC3=C(C=CC(=C32)Cl)Cl)O.[Na+].[Na+].[Cr] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C=CC(=C2N/N=C\3/C4=C(C=C(C=C4)[N+](=O)[O-])C(=CC3=O)S(=O)(=O)O)O.C1=CC(=C(C=C1S(=O)(=O)N)N/N=C/2\C(=O)C=CC3=C(C=CC(=C32)Cl)Cl)O.[Na+].[Na+].[Cr] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 301 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 947.952197 60 0 0 0 2 2 0 0 5 143