name
stringlengths 1
69
| smiles
stringlengths 3
199
| p_np
int64 0
1
|
|---|---|---|
Terbutylchlorambucil
|
C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl
| 1
|
Dexamfetamine
|
C[C@H](N)Cc1ccccc1
| 1
|
thiamphenicol
|
C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl
| 1
|
mexiletine
|
CC(N)COc1c(C)cccc1C
| 1
|
38480
|
c1(ccccc1)CC
| 1
|
Bacitracin
|
c1(c(cc(NC(CCC)=O)cc1)C(C)=O)OCC(CNC(C)C)O
| 1
|
celiprolol
|
CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(C)=O
| 1
|
acetaminophen
|
CC(=O)Nc1ccc(O)cc1
| 1
|
acetylsalicylate
|
CC(=O)Oc1ccccc1C(O)=O
| 0
|
carbidopa
|
C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O
| 0
|
chlorambucil
|
OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl
| 0
|
phenelzine sulfate
|
NNCCc1ccccc1.O[S](O)(=O)=O
| 1
|
phenprobamate
|
NC(=O)OCCCc1ccccc1
| 1
|
Norepinephrine
|
NCC(O)c1ccc(O)c(O)c1
| 0
|
chloramphenicol
|
OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)[N+]([O-])=O
| 0
|
chlorpropamide
|
CCCNC(=O)N[S](=O)(=O)c1ccc(Cl)cc1
| 0
|
clofibrate
|
CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
| 0
|
clofibric acid
|
CC(C)(Oc1ccc(Cl)cc1)C(O)=O
| 0
|
procaine
|
CCN(CC)CCOC(=O)c1ccc(N)cc1
| 1
|
propofol
|
CC(C)c1cccc(C(C)C)c1O
| 1
|
dopamine
|
NCCc1ccc(O)c(O)c1
| 0
|
Ephedrine
|
CN[C@@H](C)[C@H](O)c1ccccc1
| 0
|
epinephrine
|
CNC[C@H](O)c1ccc(O)c(O)c1
| 0
|
Ethacrynic acid
|
CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl
| 0
|
guanabenz
|
NC(N)=N\N=C\c1c(Cl)cccc1Cl
| 0
|
ibuprofen
|
CC(C)Cc1ccc(cc1)C(C)C(O)=O
| 0
|
Metaraminol
|
C[C@H](N)[C@H](O)c1cccc(O)c1
| 0
|
Isoproterenol
|
CC(C)NCC(O)c1ccc(O)c(O)c1
| 0
|
levodopa
|
N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O
| 0
|
Metoprolol
|
COCCc1ccc(OCC(O)CNC(C)C)cc1
| 1
|
melphalan
|
NC(Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O
| 0
|
methyldopa
|
C[C@](N)(Cc1ccc(O)c(O)c1)C(O)=O
| 0
|
Sodiumamidotrizoate
|
[Na+].CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I
| 0
|
Sotalol
|
CC(C)NCC(O)c1ccc(N[S](C)(=O)=O)cc1
| 1
|
norfenefrine
|
NCC(O)c1cccc(O)c1
| 0
|
phenacetin
|
CCOc1ccc(NC(C)=O)cc1
| 0
|
probenecid
|
CCCN(CCC)[S](=O)(=O)c1ccc(cc1)C(O)=O
| 0
|
salicylic acid
|
OC(=O)c1ccccc1O
| 0
|
Atenolol
|
CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
| 0
|
Benzene
|
c1ccccc1
| 1
|
tolbutamide
|
CCCCNC(=O)N[S](=O)(=O)c1ccc(C)cc1
| 0
|
amphetamine
|
CC(N)Cc1ccccc1
| 1
|
Ethylbenzene
|
CCc1ccccc1
| 1
|
benzocaine
|
CCOC(=O)c1ccc(N)cc1
| 1
|
bupropion
|
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
| 1
|
buramate
|
OCCOC(=O)NCc1ccccc1
| 1
|
Salicyluricacid
|
OC(=O)CNC(=O)c1ccccc1O
| 1
|
Toluene
|
Cc1ccccc1
| 1
|
m-Xylene
|
Cc1cccc(C)c1
| 1
|
DMT
|
COC(=O)c1ccc(cc1)C(=O)OC
| 1
|
o-Xylene
|
Cc1ccccc1C
| 1
|
p-Xylene
|
Cc1ccc(C)cc1
| 1
|
Tertbutylchlorambucil
|
c1cc(ccc1CCCC(OC(C)(C)C)=O)N(CCCl)CCCl
| 1
|
salbutamol
|
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
| 0
|
hydroxyphenamate
|
CCC(O)(COC(N)=O)c1ccccc1
| 1
|
lidocaine
|
CCN(CC)CC(=O)Nc1c(C)cccc1C
| 1
|
meclofenoxate
|
CN(C)CCOC(=O)COc1ccc(Cl)cc1
| 1
|
Acebutolol
|
CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O
| 1
|
mescaline
|
COc1cc(CCN)cc(OC)c1OC
| 1
|
methamphetamine
|
CN[C@@H](C)Cc1ccccc1
| 1
|
methocarbamol
|
COc1ccccc1OCC(O)COC(N)=O
| 1
|
Aminosalicylicacid
|
Nc1ccc(C(O)=O)c(O)c1
| 0
|
adrenaline
|
CNCC(O)c1ccc(O)c(O)c1
| 0
|
benserazide
|
NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
| 0
|
carbuterol
|
CC(C)(C)NCC(O)c1ccc(O)c(NC(N)=O)c1
| 0
|
dipivefrin
|
CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
| 0
|
etilefrine
|
CCNCC(O)c1cccc(O)c1
| 0
|
hydroxyamphetamine
|
CC(Cc1ccccc1)NO
| 0
|
hydroxyephedrine
|
CNC(C)C(O)c1ccc(O)cc1
| 0
|
methoxyphedrine
|
CNC(C)C(=O)c1ccc(OC)cc1
| 0
|
pivenfrine
|
CNCC(O)c1cccc(OC(=O)C(C)(C)C)c1
| 0
|
alaproclate
|
C1=CC(=CC=C1CC(OC(C(C)N)=O)(C)C)Cl
| 1
|
aspirin
|
C1=CC=CC(=C1C(O)=O)OC(C)=O
| 1
|
beclamide
|
C1=CC=CC=C1CNC(CCCl)=O
| 1
|
benzyl-alcohol
|
C(C1=CC=CC=C1)O
| 1
|
brosotamide
|
C1=C(C(=C(C=C1Br)C)O)C(N)=O
| 1
|
butacetin
|
C1=C(C=CC(=C1)NC(C)=O)OC(C)(C)C
| 1
|
caproxamine
|
C1=C(C(=CC=C1C(/CCCCC)=N\OCCN)C)N
| 1
|
carfimate
|
C1=C(C(OC(N)=O)C#C)C=CC=C1
| 1
|
carzenide
|
C1=C(C=CC(=C1)[S](N)(=O)=O)C(O)=O
| 1
|
cathinone
|
[C@@H](C(C1=CC=CC=C1)=O)(C)N
| 1
|
cetophenicol/cetofenicol
|
C1=C(C(O)C(CO)NC(C(Cl)Cl)=O)C=CC(=C1)C(=O)C
| 1
|
clorgiline
|
C1=C(C(=CC(=C1)Cl)Cl)OCCCN(CC#C)C
| 1
|
decimemide
|
C1=C(C(N)=O)C=C(C(=C1OC)OCCCCCCCCCC)OC
| 1
|
diclometide
|
C1=C(Cl)C=C(C(=C1C(NCCN(CC)CC)=O)OC)Cl
| 1
|
dimethylamphetamine(dimethamphetamine)
|
CN(C(C)CC1=CC=CC=C1)C
| 1
|
embutramide
|
C1=C(C=CC=C1C(CNC(CCCO)=O)(CC)CC)OC
| 1
|
felbamate
|
C1=C(C(COC(N)=O)COC(N)=O)C=CC=C1
| 1
|
fenpentadiol
|
C1=CC(=CC=C1C(CC(C)(C)O)(C)O)Cl
| 1
|
flerobuterol
|
C1=C(C(CNC(C)(C)C)O)C(=CC=C1)F
| 1
|
florfenicol
|
[C@@H](C1=CC=C(C=C1)[S](C)(=O)=O)([C@H](NC(C(Cl)Cl)=O)CF)O
| 1
|
flubanilate
|
CCOC(=O)N(CCN(C)C)c1cccc(c1)C(F)(F)F
| 1
|
fluoresone
|
C1=CC(=CC=C1[S](CC)(=O)=O)F
| 1
|
fluvoxamine
|
C1=C(C(F)(F)F)C=CC(=C1)C(=N/OCCN)/CCCCOC.O=C(O)\C=C/C(=O)O
| 1
|
iproclozide
|
C1=CC(=CC=C1OCC(NNC(C)C)=O)Cl
| 1
|
mebanazine
|
C1=CC=CC=C1C(NN)C
| 1
|
mefexamide
|
[H+].C1=C(OCC(=O)NCCN(CC)CC)C=CC(=C1)OC.[Cl-]
| 1
|
metacetamol
|
C1=C(C=CC=C1O)NC(C)=O
| 1
|
metaglycodol
|
C1=C(C(C(C)(C)O)(C)O)C=CC=C1Cl
| 1
|
pargyline
|
C1=CC=CC=C1CN(CC#C)C
| 1
|
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