Datasets:
HR-machine
/
BBBP

Dataset card Data Studio Files
xet
Community
1
name
stringlengths
1
69
smiles
stringlengths
3
199
p_np
int64
0
1
phenacemide
C1=CC=CC=C1CC(NC(N)=O)=O
1
pheneturide
C1=CC=CC=C1C(C(NC(N)=O)=O)CC
1
phenoxypropazine(fenoxypropazine)
C1=C(OCC(NN)C)C=CC=C1
1
procarbazine
C1=CC(=CC=C1C(NC(C)C)=O)CNNC
1
propacetamol
C1=CC(=CC=C1OC(CN(CC)CC)=O)NC(C)=O
1
propofol
C1=CC=C(C(=C1C(C)C)O)C(C)C
1
rivastigmine
[C@H](C1=CC(=CC=C1)OC(N(CC)C)=O)(N(C)C)C
1
salicylamide
C(C1=CC=CC=C1O)(=O)N
1
selegiline
[C@@H](CC1=CC=CC=C1)(N(CC#C)C)C
1
sumacetamol
[C@H](C(=O)OC1=CC=C(C=C1)NC(=O)C)(NC(=O)C)CCSC
1
toloxychlorinol
C1=CC=CC(=C1OCC(COC(C(Cl)(Cl)Cl)O)OC(C(Cl)(Cl)Cl)O)C
1
tricetamide
C1=C(C(=C(C=C1C(NCC(N(CC)CC)=O)=O)OC)OC)OC
1
zafuleptine
C1=CC(=CC=C1CNC(C(C)C)CCCCCC(O)=O)F
1
aletamine(alfetamine)
C1=C(CC(CC=C)N)C=CC=C1
1
amiflamine
[C@@H](O)([C@@H](O)C(=O)O)C(=O)O.[C@@H](N)(CC1=CC=C(N(C)C)C=C1C)C
1
bromamid
C1=CC(=CC=C1NCCC(N(C)C)=O)Br
1
bromopride
C1=C(Br)C(=CC(=C1C(NCCN(CC)CC)=O)OC)N
1
carbenzide
C1=CC=CC=C1C(NNC(OCC)=O)C
1
cericlamine
[H+].C1=C(CC(N(C)C)(CO)C)C=CC(=C1Cl)Cl.[Cl-]
1
chlorphenesin-carbamate
C1=CC(=CC=C1OCC(COC(N)=O)O)Cl
1
cinromide
C1=C(C=CC=C1Br)\C=C\C(NCC)=O
1
cintriamide(cintramide)
C1=C(C(=C(C=C1\C=C\C(N)=O)OC)OC)OC
1
clofexamide
C1=CC(=CC=C1OCC(NCCN(CC)CC)=O)Cl
1
clovoxamine
C1=C(C(=N/OCCN)/CCCCOC)C=CC(=C1)Cl
1
fenaclon
C1=CC=CC=C1CCNC(CCCl)=O
1
guanoxyfen
NC(=N)NCCCOc1ccccc1
1
levodopa
[C@H](CC1=CC(=C(C=C1)O)O)(C(O)=O)N
1
metamfepramone
C1=CC=CC(=C1)C(=O)C(C)N(C)C
1
mofegiline
C1=C(CC\C(CN)=C/F)C=CC(=C1)F
1
paracetamol(acetaminophen)
N(C(=O)C)C1=CC=C(O)C=C1
1
parapropamol
C1=C(NC(CC)=O)C=CC(=C1)O
1
phenaglycodol
C1=C(C(C(C)(C)O)(C)O)C=CC(=C1)Cl
1
phenelzine
[Cl].C1=CC=CC=C1CCNN
1
pheniprazine
C1=CC=CC=C1CC(NN)C
1
tiapride
C1=C([S](C)(=O)=O)C=CC(=C1C(NCCN(CC)CC)=O)OC
1
triclacetamol
C1=C(NC(C(Cl)(Cl)Cl)=O)C=CC(=C1)O
1
azidamfenicol
[N+](=NCC(=O)N[C@@H]([C@H](O)C1=CC=C([N+]([O-])=O)C=C1)CO)=[N-]
1
18
C(Cl)Cl
1
2-Methylpentane
CCCC(C)C
1
"1,1,1-Trifluro-2-chloroethane"
ClCC(F)(F)F
1
Foscarnetsodium
[Na+].[Na+].[Na+].[O-]C(=O)[P]([O-])([O-])=O
1
Trometamol
NC(CO)(CO)CO
0
Urea
NC(N)=O
1
Azelaicacid
OC(=O)CCCCCCCC(O)=O
0
Bethanechol
[Cl-].CC(C[N+](C)(C)C)OC(N)=O
0
Busulfan
C[S](=O)(=O)OCCCCO[S](C)(=O)=O
1
tybamate
CCCCNC(=O)OCC(C)(CCC)COC(N)=O
1
valproicacid
CCCC(CCC)C(O)=O
1
Hydroxycarbamide
NC(=O)NO
1
BCNU
ClCCNC(=O)N(CCCl)N=O
1
mannitol
OCC(O)C(O)C(O)C(O)CO
0
Sevoflurane
FCOC(C(F)(F)F)C(F)(F)F
1
Mesna
[Na+].[O-][S](=O)(=O)CCS
0
111-trichloroethane
CC(Cl)(Cl)Cl
1
111-trifluoro-2-chloroethane
C(CCl)(F)(F)F
1
2-methylpropanol
CC(C)CO
1
"2,2-dimethylbutane"
CCC(C)(C)C
1
3-methylhexane
CCCC(C)CC
1
3-methylpentane
CCC(C)CC
1
Butanone
CCC(C)=O
1
Dichloromethane
ClCCl
1
Diethylether
CCOCC
1
Divinylether
C=COC=C
1
Enflurane
FC(F)OC(F)(F)C(F)Cl
1
Ethanol
CCO
1
Fluroxene
FC(F)(F)COC=C
1
Halothane
FC(F)(F)C(Cl)Br
1
Heptane
CCCCCCC
1
Hexane
CCCCCC
1
Isoflurane
FC(F)OC(Cl)C(F)(F)F
1
Methoxyflurane
COC(F)(F)C(Cl)Cl
1
capuride
CCC(C)C(CC)C(=O)NC(N)=O
1
Pentane
CCCCC
1
Propanol
CCCO
1
Propanone
CC(C)=O
1
chloralhydrate
OC(O)C(Cl)(Cl)Cl
1
choline
C[N+](C)(C)CCO
1
Teflurane
FC(Br)C(F)(F)F
1
deanol
CN(C)CCO
1
Trichloroethylene
ClC=C(Cl)Cl
1
Trichloromethane
ClC(Cl)Cl
1
2-propanol
CC(C)O
1
ectylurea
CC\C(=C/C)C(=O)NC(N)=O
1
emylcamate
CCC(C)(CC)OC(N)=O
1
ethchlorvynol
CCC(O)(\C=C\Cl)C#C
1
meprobamate
CCCC(C)(COC(N)=O)COC(N)=O
1
Amifostine
NCCCNCCS[P](O)(O)=O
0
methylpentynol
CCC(C)(O)C#C
1
Disulfiram
CCN(CC)C(=S)SSC(=S)N(CC)CC
1
Ethambutol
CC[C@@H](CO)NCCN[C@@H](CC)CO
0
cryofluorane
ClC(C(F)(F)Cl)(F)F
1
acecarbromal
C(C(C(NC(NC(C)=O)=O)=O)(CC)Br)C
1
aceglutamide
C(C(NC(C)=O)C(O)=O)CC(N)=O
1
amylene-hydrate
C(C(C)(C)O)C
1
bisorcic
[C@H](CCCNC(C)=O)(C(O)=O)NC(C)=O
1
bromisoval
CC(C(C(NC(N)=O)=O)Br)C
1
bromoform
C(Br)(Br)Br
1
butoctamide
C(C(CCCC)CC)NC(CC(C)O)=O
1
chlorhexadol/chloralodol
C(C(OC(C(Cl)(Cl)Cl)O)C)C(C)(C)O
1
chloroform
C(Cl)(Cl)Cl
1