Datasets:

BASF-AI

/

PubChemSMILESCanonTitleBM

like 0

Follow

BASF 26

Adenine

C1=NC2=NC=NC(=C2N1)N

2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N

(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N

Adipic Acid

C(CCC(=O)O)CC(=O)O

[5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N

Agmatine

C(CCN=C(N)N)CN

1H-imidazole-4-carboxamide, 5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-

C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N

Allantoic acid

C(C(=O)O)(NC(=O)N)NC(=O)N

Allantoin

C1(C(=O)NC(=O)N1)NC(=O)N

DL-Threonine

CC(C(C(=O)O)N)O

Hexose

C(C1C(C(C(C(O1)O)O)O)O)O

2-Amino-6-oxohexanoic acid

C(CC=O)CC(C(=O)O)N

6-o-Phosphonohexopyranose

C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O

Aminoacetone

CC(=O)CN

(4-Amino-2-methylpyrimidin-5-YL)methyl dihydrogen phosphate

CC1=NC=C(C(=N1)N)COP(=O)(O)O

(4-Amino-2-methylpyrimidin-5-yl)methyl trihydrogen diphosphate

CC1=NC=C(C(=N1)N)COP(=O)(O)OP(=O)(O)O

2-Amino-3-oxobutanoic acid

CC(=O)C(C(=O)O)N

Aminoparathion

CCOP(=S)(OCC)OC1=CC=C(C=C1)N

Ammonia

N

Ammonium

[NH4+]

[5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N

Anthranilic acid

C1=CC=C(C(=C1)C(=O)O)N

DL-Arginine

C(CC(C(=O)O)N)CN=C(N)N

Hydrogen arsenate

O[As](=O)([O-])[O-]

Arsenic acid

O[As](=O)(O)O

DL-Asparagine

C(C(C(=O)O)N)C(=O)N

Quinacrine

CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC

beta-Alanine

C(CN)C(=O)O

Benzaldehyde

C1=CC=C(C=C1)C=O

Benzene

C1=CC=CC=C1

Benzoate

C1=CC=C(C=C1)C(=O)[O-]

Benzoic Acid

C1=CC=C(C=C1)C(=O)O

Benzyl Alcohol

C1=CC=C(C=C1)CO

Betaine

C[N+](C)(C)CC(=O)[O-]

Cystadane

C[N+](C)(C)CC(=O)O

Betaine aldehyde

C[N+](C)(C)CC=O

5-(2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid

C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2

Biphenyl-2,3-diol

C1=CC=C(C=C1)C2=C(C(=CC=C2)O)O

Bis(4-nitrophenyl) hydrogen phosphate

C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)OC2=CC=C(C=C2)[N+](=O)[O-]

Bromide ion

[Br-]

Hydrobromic Acid

Br

Butyraldehyde

CCCC=O

2,3-Butanediol

CC(C(C)O)O

1-Butanol

CCCCO

Butyric Acid

CCCC(=O)O

Butanoyl dihydrogen phosphate

CCCC(=O)OP(=O)(O)O

Calcium Cation

[Ca+2]

Cadaverine

C(CCN)CCN

DL-Canavanine

C(CON=C(N)N)C(C(=O)O)N

Carbamate

C(=O)(N)[O-]

Carbamic acid

C(=O)(N)O

Carbamoyl phosphate

C(=O)(N)OP(=O)(O)O

Ureidosuccinic acid

C(C(C(=O)O)NC(=O)N)C(=O)O

Carbon Dioxide

C(=O)=O

Carbon Monoxide

[C-]#[O+]

Formate

C(=O)[O-]

Formic Acid

C(=O)O

(Aminooxy)acetate

C(C(=O)[O-])ON

Aminooxyacetic acid

C(C(=O)O)ON

Carnitine

C[N+](C)(C)CC(CC(=O)[O-])O

Catechol

C1=CC=C(C(=C1)O)O

2-Methyl-3-oxopropanoic acid

CC(C=O)C(=O)O

Methane

C

2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide

C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]

Chlordecone

C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl

Chloroacetic acid

C(C(=O)O)Cl

Chlorohydroquinone

C1=CC(=C(C=C1O)Cl)O

Choline

C[N+](C)(C)CCO

Aconitic acid

C(C(=CC(=O)O)C(=O)O)C(=O)O

Citric Acid

C(C(=O)O)C(CC(=O)O)(C(=O)O)O

Chloride Ion

[Cl-]

Hydrochloric Acid

Cl

Cytosine arabinoside monophosphate

C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O

5-Acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)O

coproporphyrinogen III

CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O)C

Coumarin

C1=CC=C2C(=C1)C=CC(=O)O2

4-Isopropylbenzyl alcohol

CC(C)C1=CC=C(C=C1)CO

Cuminaldehyde

CC(C)C1=CC=C(C=C1)C=O

4-Hydroxyphenylglycolic acid

C1=CC(=CC=C1C(C(=O)O)O)O

2-Methoxy-4-vinylphenol

COC1=C(C=CC(=C1)C=C)O

o-Cresol

CC1=CC=CC=C1O

Ureidoglycolic Acid

C(C(=O)O)(NC(=O)N)O

Salicylic Acid

C1=CC=C(C(=C1)C(=O)O)O

(2-Aminoethyl)phosphonic acid

C(CP(=O)(O)O)N

3-Methylcatechol

CC1=C(C(=CC=C1)O)O

Digallic acid

C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O

m-Cresol

CC1=CC(=CC=C1)O

4-Hydroxyphenylglyoxylic acid

C1=CC(=CC=C1C(=O)C(=O)O)O

Octane

CCCCCCCC

1,3,4,6-Tetrachloro-1,4-cyclohexadiene

C1=C(C(C=C(C1Cl)Cl)Cl)Cl

Phloroglucinol

C1=C(C=C(C=C1O)O)O

Dihydrophloroglucinol

C1C(CC(=O)C=C1O)O

1,2-Dihydronaphthalene-1,2-diol

C1=CC=C2C(C(C=CC2=C1)O)O

2-Aminoacetaldehyde

C(C=O)N

2,3-Diaminopropionic acid

C(C(C(=O)O)N)N

4-Methylumbelliferyl acetate

CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C

Sym-homospermidine

C(CCNCCCCN)CN

Gallic Acid

C1=C(C=C(C(=C1O)O)O)C(=O)O

Acetylenedicarboxylic acid

C(#CC(=O)O)C(=O)O

2-oxo-2H-pyran-4,6-dicarboxylic acid

C1=C(C=C(OC1=O)C(=O)O)C(=O)O