24979611 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 17 17 9 9 9 8 8 8 8 8 8 7 7 7 7 7 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 6 -1 8 -1 10 -1 13 1 14 1 15 1 1 2 3 4 5 6 7 8 9 10 11 12 12 12 13 14 14 14 14 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 23 24 24 25 25 26 27 28 28 29 29 30 30 31 32 34 31 32 34 34 34 13 23 15 15 35 35 13 17 18 20 22 45 46 47 26 33 50 51 21 36 37 19 23 20 24 25 22 38 39 40 41 28 27 42 26 43 27 44 29 30 32 48 31 49 33 33 35 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 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 8.0137 7.2993 3.2255 3.5915 4.5915 4.721 4.0531 0 0.866 5.8236 4.9576 4.9939 4.4103 7.9939 0.866 8.635 5.9939 4.4103 3.4641 3.4641 6.4939 7.4939 4.721 2.5981 2.5981 1.732 1.732 5.6995 6.0102 6.3673 7.3458 6.9887 7.6565 4.0915 4.9576 6.5765 5.8863 5.9113 6.6016 8.0765 7.3863 2.5981 2.5981 1.1951 8.3039 8.5309 7.457 5.5961 6.1747 8.8276 9.0491 2.9481 6.3377 8.7024 10.0685 8.3364 0.5137 4.7685 1.769 0.269 9.2024 10.7024 2.269 1.4642 0.5369 1.269 4.8491 2.269 3.0737 2.769 1.769 1.403 1.403 4.0242 3.269 1.269 1.769 2.769 4.2305 5.181 3.4862 3.6924 5.3872 4.6429 9.2024 9.7024 2.481 2.8796 1.1909 0.7924 1.615 2.0135 3.889 0.649 3.079 0 0.8469 0.2269 5.6424 2.8968 5.4384 4.3876 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 18 19 19 20 24 25 26 28 28 29 30 31 32 13 18 20 19 20 24 25 27 26 27 29 30 32 31 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 660 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB98006000000000000000000000000016000000030600000000000005801F400001F021C0000000C0EC19E3430C8F2584000AB03A4F24F0092040027870038D8A1B866DA0820B2C1D7F184A508609800C8C9871C89C09E08000020048200101000004009040020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-(4-amino-3,5-dichloro-benzoyl)-6-nitro-1-oxido-indazol-1-ium-2-yl]propylammonium;2,2,2-trifluoroacetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-[(4-amino-3,5-dichlorophenyl)-oxomethyl]-6-nitro-1-oxido-2-indazol-1-iumyl]propylammonium;2,2,2-trifluoroacetate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-(4-amino-3,5-dichlorobenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-(4-amino-3,5-dichlorobenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-[4-azanyl-3,5-bis(chloranyl)phenyl]carbonyl-6-nitro-1-oxidanidyl-indazol-1-ium-2-yl]propylazanium;2,2,2-tris(fluoranyl)ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-(4-amino-3,5-dichloro-benzoyl)-6-nitro-1-oxido-indazol-1-ium-2-yl]propylammonium;2,2,2-trifluoroacetate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H15Cl2N5O4.C2HF3O2/c18-12-6-9(7-13(19)15(12)21)17(25)16-11-3-2-10(24(27)28)8-14(11)23(26)22(16)5-1-4-20;3-2(4,5)1(6)7/h2-3,6-8H,1,4-5,20-21H2;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JQCHTFVLADHDHY-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.0429731 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H16Cl2F3N5O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 538.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(N([N+](=C2C=C1[N+](=O)[O-])[O-])CCC[NH3+])C(=O)C3=CC(=C(C(=C3)Cl)N)Cl.C(=O)(C(F)(F)F)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(N([N+](=C2C=C1[N+](=O)[O-])[O-])CCC[NH3+])C(=O)C3=CC(=C(C(=C3)Cl)N)Cl.C(=O)(C(F)(F)F)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 187 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.0429731 35 0 0 0 0 0 0 0 2 -1