title
stringlengths
4
320
canonical_smiles
stringlengths
1
253
Aclatonium
CC(C(=O)OCC[N+](C)(C)C)OC(=O)C
Aconitin cristallisat
CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC
Acridone
C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2
3,6-Diamino-10-methylacridinium
C[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)N
Ethacridine
CCOC1=CC2=C(C3=C(C=C(C=C3)N)N=C2C=C1)N
Actarit
CC(=O)NC1=CC=C(C=C1)CC(=O)O
Cosmegen
CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C
Adenosine 2',3'-cyclic phosphate
C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N
Adiphenine
CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2
Docosa-7,10,13,16-tetraenoic acid
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)O
Afloqualone
CC1=CC=CC=C1N2C(=NC3=C(C2=O)C=C(C=C3)N)CF
Tyrphostin AG 1024
CC(C)(C)C1=C(C(=CC(=C1)C=C(C#N)C#N)Br)O
Tyrphostin AG 126
C1=CC(=C(C=C1C=C(C#N)C#N)O)[N+](=O)[O-]
6,7-Dimethyl-2-phenylquinoxaline
CC1=CC2=NC=C(N=C2C=C1C)C3=CC=CC=C3
6,7-Dimethoxy-2-phenylquinoxaline
COC1=C(C=C2C(=C1)N=CC(=N2)C3=CC=CC=C3)OC
N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Cl)OC
Tyrphostin A23
C1=CC(=C(C=C1C=C(C#N)C#N)O)O
Tyrphostin A25
C1=C(C=C(C(=C1O)O)O)C=C(C#N)C#N
Tyrphostin A1
COC1=CC=C(C=C1)C=C(C#N)C#N
Benzoic acid, 4-[[(2,5-dihydroxyphenyl)methyl]amino]-, methyl ester
COC(=O)C1=CC=C(C=C1)NCC2=C(C=CC(=C2)O)O
5-aminoisoquinolin-1(2H)-one
C1=CC2=C(C=CNC2=O)C(=C1)N
Aklomide
C1=CC(=C(C=C1[N+](=O)[O-])Cl)C(=O)N
Alachlor
CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl
dl-Alanyl-dl-phenylalanine
CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N
Alaproclate
CC(C(=O)OC(C)(C)CC1=CC=C(C=C1)Cl)N
Albendazole
CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC
Albuterol
CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O
Alendronic Acid
C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN
Alexidine
CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N)N
Alfuzosin
CN(CCCNC(=O)C1CCCO1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC
Alminoprofen
CC(C1=CC=C(C=C1)NCC(=C)C)C(=O)O
1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2OC4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO
Alosetron
CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=CC=CC=C4N3C
2-Guanidinopentanedioic acid
C(CC(=O)O)C(C(=O)O)N=C(N)N
3-(2-aminopropyl)-1H-indol-5-ol
CC(CC1=CNC2=C1C=C(C=C2)O)N
alpha-Methyl-m-tyrosine
CC(CC1=CC(=CC=C1)O)(C(=O)O)N
1-Naphthyl phosphate
C1=CC=C2C(=C1)C=CC=C2OP(=O)(O)O
DL-alpha-Tocopherol
CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C
DL-alpha-Tocopherol acetate
CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C
Alprazolam
CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4
Alprenolol
CC(C)NCC(COC1=CC=CC=C1CC=C)O
Althiazide
C=CCSCC1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
Altretamine
CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C
Aluminum fluoride
F[Al](F)F
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)I
4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid
CC1(CCC(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)(C)C)C
1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol
CN(CCC1=CC(=C(C=C1)Cl)Cl)CC(COC2=CC=C(C=C2)NS(=O)(=O)C)O
Amantadine
C1C2CC3CC1CC(C2)(C3)N
Ambenonium
CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl
Ambroxol
C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)N)O
Penticort
CC(=O)OCC(=O)C12C(CC3C1(CC(C4(C3CCC5=CC(=O)C=CC54C)F)O)C)OC6(O2)CCCC6
Amfenac
C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)O
Diatrizoic Acid
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I
Amifostine
C(CN)CNCCSP(=O)(O)O
2-[(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy-phenylmethyl]aniline
CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4N
Aminoglutethimide
CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N
Aminoguanidine
C(=NN)(N)N
Aminohippuric acid
C1=CC(=CC=C1C(=O)NCC(=O)O)N
4-Amino-3-hydroxybutyric acid
C(C(CN)O)C(=O)O
4-Aminoantipyrine
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N
Theophylline
CN1C2=C(C(=O)N(C1=O)C)NC=N2
2-Aminothiazole
C1=CSC(=N1)N
Amiodarone
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I
Amisulpride
CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
Amitriptyline
CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
Amlexanox
CC(C)C1=CC2=C(C=C1)OC3=NC(=C(C=C3C2=O)C(=O)O)N
Amlodipine
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN
Amobarbital
CCC1(C(=O)NC(=O)NC1=O)CCC(C)C
Amodiaquine
CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O
Amosulalol
CC1=C(C=C(C=C1)C(CNCCOC2=CC=CC=C2OC)O)S(=O)(=O)N
Amoxapine
C1CN(CCN1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl
Alpen
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C
Ampiroxicam
CCOC(=O)OC(C)OC1=C(N(S(=O)(=O)C2=CC=CC=C21)C)C(=O)NC3=CC=CC=N3
Amprolium ion
CCCC1=NC=C(C(=N1)N)C[N+]2=CC=CC=C2C
Amsacrine
COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42
Pyridine, 3-(2-piperidinyl)-
C1CCNC(C1)C2=CN=CC=C2
Anastrozole
CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N
10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CC12CCC3C(C1CCC2=O)CCC4=CC(=O)C=CC34C
Anethole trithione
COC1=CC=C(C=C1)C2=CC(=S)SS2
Aniracetam
COC1=CC=C(C=C1)C(=O)N2CCCC2=O
Anisindione
COC1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O
Antazoline
C1CN=C(N1)CN(CC2=CC=CC=C2)C3=CC=CC=C3
9-Anthracenecarboxylic acid
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C(=O)O
Anthralin
C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O
Antipain (dihydrochloride)
CC(C)C(C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C(CCCN=C(N)N)NC(=O)NC(CC1=CC=CC=C1)C(=O)O
Antipyrine
CC1=CC(=O)N(N1C)C2=CC=CC=C2
Acetovanillone
CC(=O)C1=CC(=C(C=C1)O)OC
6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
CN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)O)O
Apraclonidine
C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl
Aprindine
CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C3=CC=CC=C3
Aranidipine
CC1=C(C(C(=C(N1)C)C(=O)OCC(=O)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
Arcaine
C(CCN=C(N)N)CN=C(N)N
Arecaidine propargyl ester
CN1CCC=C(C1)C(=O)OCC#C
Arecoline
CN1CCC=C(C1)C(=O)OC
1-[2-[(3-Methyl-1,2,3,4-tetrahydroquinoline-8-yl)sulfonylamino]-5-guanidinopentanoyl]-4-methylpiperidine-2-carboxylic acid
CC1CCN(C(C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C
Aristolochic acid
COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O
Arotinolol
CC(C)(C)NCC(CSC1=NC(=CS1)C2=CC=C(S2)C(=O)N)O
3-Amino-4-[(1-benzyl-2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
Aspirin
CC(=O)OC1=CC=CC=C1C(=O)O
Astemizole
COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F