title
stringlengths 4
320
| canonical_smiles
stringlengths 1
253
|
|---|---|
Acetonitrile | CC#N |
Ethanethiol | CCS |
Methylene Chloride | C(Cl)Cl |
Difluoromethane | C(F)F |
Isocyanic acid | C(=N)=O |
Carbon Disulfide | C(=S)=S |
Cyclopropane | C1CC1 |
Ethylene Oxide | C1CO1 |
Boron trifluoride | B(F)(F)F |
Bromodichloromethane | C(Cl)(Cl)Br |
Isobutane | CC(C)C |
Isopropylamine | CC(C)N |
2-Propanethiol | CC(C)S |
1,1-Dichloroethane | CC(Cl)Cl |
Vinylidene chloride | C=C(Cl)Cl |
Acetyl chloride | CC(=O)Cl |
Vinylidene fluoride | C=C(F)F |
Phosgene | C(=O)(Cl)Cl |
Chlorodifluoromethane | C(F)(F)Cl |
Trifluoromethane | C(F)(F)F |
Iodoform | C(I)(I)I |
Nitromethane | C[N+](=O)[O-] |
2-Methylaziridine | CC1CN1 |
Propylene Oxide | CC1CO1 |
Tetramethylammonium chloride | C[N+](C)(C)C.[Cl-] |
Tetramethylammonium | C[N+](C)(C)C |
tert-Butylamine | CC(C)(C)N |
tert-Butanol | CC(C)(C)O |
Trichlorofluoromethane | C(F)(Cl)(Cl)Cl |
Carbon tetrafluoride | C(F)(F)(F)F |
Tetramethyllead | C[Pb](C)(C)C |
Methanesulfonic Acid | CS(=O)(=O)O |
Tetramethylsilane | C[Si](C)(C)C |
Trimethylchlorosilane | C[Si](C)(C)Cl |
2,2,2-Tribromoethanol | C(C(Br)(Br)Br)O |
2-Methyl-2-butanol | CCC(C)(C)O |
Acetone cyanohydrin | CC(C)(C#N)O |
Chloral | C(=O)C(Cl)(Cl)Cl |
2-Chloro-1,1,1-trifluoroethane | C(C(F)(F)F)Cl |
2,2,2-Trifluoroethanol | C(C(F)(F)F)O |
tert-Butyl Hydroperoxide | CC(C)(C)OO |
Hydroxymethanesulfonic acid | C(O)S(=O)(=O)O |
Methyl sulfate | COS(=O)(=O)O |
Pinacolone | CC(=O)C(C)(C)C |
Pivalic acid | CC(C)(C)C(=O)O |
2,2-Dichloropropionic acid | CC(C(=O)O)(Cl)Cl |
Pentachloroethane | C(C(Cl)(Cl)Cl)(Cl)Cl |
Trichloroacetic Acid | C(=O)(C(Cl)(Cl)Cl)O |
Trifluoroacetic Acid | C(=O)(C(F)(F)F)O |
Chloropicrin | C([N+](=O)[O-])(Cl)(Cl)Cl |
Pinacol | CC(C)(C(C)(C)O)O |
1,1,2-Trichlorotrifluoroethane | C(C(F)(Cl)Cl)(F)(F)Cl |
Chloropentafluoroethane | C(C(F)(F)Cl)(F)(F)F |
Hexafluoroethane | C(C(F)(F)F)(F)(F)F |
Perflutren | C(C(F)(F)F)(C(F)(F)F)(F)F |
Sulfonethylmethane | CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC |
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononanoic acid | C(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F |
Bromothymol blue | CC1=C(C=C(C(=C1Br)O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)Br)C |
Bromocresol green | CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)O)Br)Br)O)Br |
Amolanone | CCN(CC)CCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3 |
Cyclopentobarbital | C=CCC1(C(=O)NC(=O)NC1=O)C2CCC=C2 |
Triphenylmethanol | C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O |
Triphenylstannane | C1=CC=C(C=C1)[SnH](C2=CC=CC=C2)C3=CC=CC=C3 |
Mepenzolate Bromide | C[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C.[Br-] |
Benzilic acid | C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)O)O |
Aprobarbital | CC(C)C1(C(=O)NC(=O)NC1=O)CC=C |
Piperidione | CCC1(C(=O)CCNC1=O)CC |
Phencyclidine | C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 |
Ethoheptazine | CCOC(=O)C1(CCCN(CC1)C)C2=CC=CC=C2 |
Caramiphen | CCN(CC)CCOC(=O)C1(CCCC1)C2=CC=CC=C2 |
Butethal | CCCCC1(C(=O)NC(=O)NC1=O)CC |
Chlorphenoxamine | CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCN(C)C |
Methsuximide | CC1(CC(=O)N(C1=O)C)C2=CC=CC=C2 |
Acedapsone | CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C |
Isoaminile | CC(C)C(CC(C)N(C)C)(C#N)C1=CC=CC=C1 |
Carbromal | CCC(CC)(C(=O)NC(=O)N)Br |
Acecarbromal | CCC(CC)(C(=O)NC(=O)NC(=O)C)Br |
Texanol | CC(C)C(C(C)(C)COC(=O)C(C)C)O |
5,5-Dimethylhydantoin | CC1(C(=O)NC(=O)N1)C |
Dicyclopentadiene | C1C=CC2C1C3CC2C=C3 |
3-Methyl-1-pentyn-3-ol | CCC(C)(C#C)O |
Divinyl sulfone | C=CS(=O)(=O)C=C |
Dimethyl Sulfate | COS(=O)(=O)OC |
3-Sulfolene | C1C=CCS1(=O)=O |
Ethyl methylphenylglycidate | CCOC(=O)C1C(O1)(C)C2=CC=CC=C2 |
Tromethamine | C(C(CO)(CO)N)O |
Acetyl tributyl citrate | CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C |
Triethyl citrate | CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)O |
Tributyl citrate | CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)O |
Trimethylolpropane | CCC(CO)(CO)CO |
Tetraethyllead | CC[Pb](CC)(CC)CC |
Dibutylstannane | CCCC[SnH2]CCCC |
3-Mercaptopropionic acid | C(CS)C(=O)O |
Pentaerythritol tetranitrate | C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-] |
Petrichloral | C(C(COC(C(Cl)(Cl)Cl)O)(COC(C(Cl)(Cl)Cl)O)COC(C(Cl)(Cl)Cl)O)OC(C(Cl)(Cl)Cl)O |
Emylcamate | CCC(C)(CC)OC(=O)N |
Dioxathion | CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC |
Linalyl isobutyrate | CC(C)C(=O)OC(C)(CCC=C(C)C)C=C |
Triethyl phosphate | CCOP(=O)(OCC)OCC |
Triparanol | CCN(CC)CCOC1=CC=C(C=C1)C(CC2=CC=C(C=C2)Cl)(C3=CC=C(C=C3)C)O |