chem-mrl-demo / src /data /sample_smiles.csv
eacortes's picture
push new db or demo version
305e7b1
raw
history blame contribute delete
545 Bytes
smiles,name,properties
CCO,Ethanol,Alcohol
CC(=O)O,Acetic acid,Carboxylic acid
c1ccccc1,Benzene,Aromatic hydrocarbon
CC(C)O,Isopropanol,Alcohol
c1ccc(cc1)O,Phenol,Aromatic alcohol
CC(=O)OC1=CC=CC=C1C(=O)O,Aspirin,Carboxylic acid ester
CN1C=NC2=C1C(=O)N(C(=O)N2C)C,Caffeine,Alkaloid
CCN(CC)CC,Triethylamine,Amine
c1ccc2c(c1)cccn2,Quinoline,Aromatic heterocycle
c1ccc(cc1)N,Aniline,Aromatic amine
O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n2cnc1c(ncnc12)N)[C@H](O)[C@@H]3O,ATP,Nucleotide
CN(C)CCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O,Psilocybin,Tryptamine