Chemical Compounds Information

This dataset provides detailed information on various chemical compounds, including their structure, properties, and names. Each entry includes the compound's SMILES notation, molecular weight, molecular formula, polar surface area, and IUPAC name. Explore and analyze the characteristics of different drugs and their chemical structures.

• Chemistry
• Compounds
• Drugs
• Information
• Analysis

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Uploaded on Mar 02, 2025 | 0 Views

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Presentation Transcript

1. drugs.csv

2. acetsali SMILES (OpenEye): CC(=O)Oc1ccccc1C(=O)O NrHvyAtom: 13 NrHetAtom: 4 MolWt: 180.16 MF: C9H8O4 PSA: 63.60 IUPAC name (OpenEye): 2-acetoxybenzoic acid

3. acyclovi SMILES (OpenEye): c1nc2c(=O)[nH]c(nc2n1COCCO) N NrHvyAtom: 16 NrHetAtom: 8 MolWt: 225.20 MF: C8H11N5O3 PSA: 119.05 IUPAC name (OpenEye): 2-amino-9-(2- hydroxyethoxymethyl)-1~{H}- purin-6-one

4. alprenol SMILES (OpenEye): CC(C)NCC(COc1ccccc1CC=C)O NrHvyAtom: 18 NrHetAtom: 3 MolWt: 249.35 MF: C15H23NO2 PSA: 41.49 IUPAC name (OpenEye): 1-(2-allylphenoxy)-3- (isopropylamino)propan-2-ol

5. aminopy SMILES (OpenEye): Cc1c(c(=O)n(n1C)c2ccccc2)N(C) C NrHvyAtom: 17 NrHetAtom: 4 MolWt: 231.29 MF: C13H17N3O PSA: 30.17 IUPAC name (OpenEye): 4-(dimethylamino)-1,5- dimethyl-2-phenyl-pyrazol-3- one

6. atenolol SMILES (OpenEye): CC(C)NCC(COc1ccc(cc1)CC(=O)N )O NrHvyAtom: 19 NrHetAtom: 5 MolWt: 266.34 MF: C14H22N2O3 PSA: 84.58 IUPAC name (OpenEye): 2-[4-[2-hydroxy-3- (isopropylamino)propoxy]pheny l]acetamide

7. caffeine SMILES (OpenEye): Cn1cnc2c1c(=O)n(c(=O)n2C)C NrHvyAtom: 14 NrHetAtom: 6 MolWt: 194.19 MF: C8H10N4O2 PSA: 61.82 IUPAC name (OpenEye): 1,3,7-trimethylpurine-2,6-dione