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
hydroxyzine
OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3
1
etodroxizine
C3=C(C(N1CCN(CC1)CCOCCOCCO)C2=CC=CC=C2)C=CC(=C3)Cl.O=C(O)\C=C\C(O)=O
1
chlorcyclizine
C3=C(C(N1CCN(C)CC1)C2=CC=CC=C2)C=CC(=C3)Cl
1
Alprazolam
Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12
1
Triazolam
Cc1nnc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n12
1
estazolam
Clc1ccc2n3cnnc3CN=C(c4ccccc4)c2c1
1
adinazolam
C1=CC(=CC3=C1[N]2C(=NN=C2CN(C)C)CN=C3C4=CC=CC=C4)Cl
1
thioridazine
CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1
1
Sulforidazine
CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)[S](C)(=O)=O
1
mesoridazine
CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)[S](C)=O
1
oxyridazine
C1=C(OC)C=CC3=C1N(C2=C(C=CC=C2)S3)CCC4N(CCCC4)C
1
erythromycin
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
0
berythromycin
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C
0
clarithromycin
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
0
flurithromycin
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@](C)(F)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
0
pregnanolone
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
1
acebrochol
[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C([C@@H](C(CC1)OC(C)=O)Br)[C@@H](C2)Br)C)CC3)CC[C@@H]4[C@@H](CCCC(C)C)C)C
1
ganaxolone
[C@H]13[C@@H]([C@@]2([C@@H](CC1)C[C@](O)(CC2)C)C)CC[C@]4([C@H]3CC[C@@H]4C(=O)C)C
1
minaxolone
[C@@H]23[C@H]([C@H]1[C@]([C@@H](C(C)=O)CC1)(C)C[C@H]2N(C)C)CC[C@@H]4[C@@]3(C[C@H](OCC)[C@H](C4)O)C
1
Phenoxymethylpenicillin
CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C([O-])=O
0
isopropicillin
CC1(C)S[C@@H]2[C@H](NC(=O)C(C)(C)Oc3ccccc3)C(=O)N2[C@H]1C(O)=O
0
phenethicillin
CC(Oc1ccccc1)C(=O)NC2C3SC(C)(C)C(N3C2=O)C(O)=O
0
propicillin
CCC(Oc1ccccc1)C(=O)NC2C3SC(C)(C)C(N3C2=O)C(O)=O
0
ornidazole
Cc1ncc(n1CC(O)CCl)[N+]([O-])=O
1
Cimetidine
CN=C(NCCSCc1nc[nH]c1C)NC#N
0
Metronidazole
Cc1ncc(n1CCO)[N+]([O-])=O
1
tinidazole
C1=C([N](CC[S](CC)(=O)=O)C(=N1)C)[N+](=O)[O-]
1
cefuroxime
CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(N)=O)/c3occc3
1
cefuracetime
CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(C)=O)/c3occc3
0
cefuroxime-axetil
CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)OC(C)=O)COC(N)=O)/c3occc3
0
cefuroxime-pivoxetil
COCCCC(=O)OC(C)OC(=O)C1=C(COC(N)=O)CS[C@@H]2[C@H](NC(=O)C(=N/OC)\c3occc3)C(=O)N12
0
Org5222
Clc1cc2c(Oc3ccccc3C3CN(CC32)C)cc1
1
Org30526
Clc1cc2c(Oc3ccccc3C3CNCC32)cc1
1
Org30526
c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CNC1
1
Org5222
c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CN(C1)C
1
fentanyl
CCC(=O)N(C1CCN(CC1)CCc2ccccc2)c3ccccc3
1
lofentanil
[C@]3(N(C1=CC=CC=C1)C(=O)CC)(C(=O)OC)[C@H](CN(CCC2=CC=CC=C2)CC3)C
1
carfentanil
C1=CC=CC=C1N(C3(CCN(CCC2=CC=CC=C2)CC3)C(OC)=O)C(CC)=O
1
ocfentanil
C3=C(N(C2CCN(CCC1=CC=CC=C1)CC2)C(COC)=O)C(=CC=C3)F
1
alovudine
CC1=CN([C@H]2C[C@H](F)[C@@H](CO)O2)C(=O)NC1=O
1
floxuridine
OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(F)C(=O)NC2=O
0
uridine
OCC1OC(C(O)C1O)N2C=CC(=O)NC2=O
1
zidovudine
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
0
cloxacillin
Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O
1
Oxacillin
Cc1onc(c2ccccc2)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O
0
Flucloxacillin
Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4c(F)cccc4Cl
0
dicloxacillin
Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4c(Cl)cccc4Cl
0
24
C1CCN(CC1)Cc1cccc(c1)OCCCNC(=O)C
1
compound 41
C1CCN(CC1)Cc1cc(OCCCO)ccc1
1
24
C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)C
1
26
C1CN(CCC1)Cc1cccc(c1)OCCCO
1
Propanolol
[Cl].CC(C)NCC(O)COc1cccc2ccccc12
1
propranolol
CC(C)NCC(O)COc1cccc2ccccc12
0
napactadine
C1=C(C=CC2=C1C=CC=C2)CC([NH2+]C)=NC.[Cl-]
1
naprodoxime
C2=C1C(=CC=CC1=CC=C2)OC(\C(=N\O)N)C
1
ethotoin
C1=CC=CC=C1C2C(N(CC)C(N2)=O)=O
1
mephenytoin
C2=C(C1(C(N(C)C(N1)=O)=O)CC)C=CC=C2
1
metetoin
C1=CC=CC=C1C2(N(C(=O)NC2=O)C)CC
1
alpertine
C1=C(OC)C(=CC2=C1C(=C(C(OCC)=O)[NH]2)CCN4CCN(C3=CC=CC=C3)CC4)OC
1
milipertine
C1=C(OC)C(=CC2=C1C(=C(C)[NH]2)CCN4CCN(C3=CC=CC=C3OC)CC4)OC
1
oxypertine
C1=C(OC)C(=CC2=C1C(=C(C)[NH]2)CCN4CCN(C3=CC=CC=C3)CC4)OC
1
oxaflozane
C2=C(C1CN(CCO1)C(C)C)C=CC(=C2)C(F)(F)F
1
phenmetrazine
C2=C(C1C(C)NCCO1)C=CC=C2
1
phendimetrazine
[C@H]2(C1=CC=CC=C1)[C@@H](N(CCO2)C)C
1
nortetrazepam
C1=C(Cl)C=CC2=C1C(=NCC(=O)N2)C3=CCCCC3
1
menitrazepam
C1=C([N+](=O)[O-])C=CC2=C1C(=NCC(N2C)=O)C3=CCCCC3
1
tetrazepam
C1=C(Cl)C=CC2=C1C(=NCC(=O)N2C)C3=CCCCC3
1
monometacrine
C1=CC=CC3=C1N(C2=C(C=CC=C2)C3(C)C)CCCNC
1
clomacran
C1=C(Cl)C=CC3=C1C(C2=C(C=CC=C2)N3)CCCN(C)C
1
dimetacrine
C1=CC=CC3=C1N(C2=C(C=CC=C2)C3(C)C)CCCN(C)C
1
metiapine
C1=C(C)C=CC3=C1C(=NC2=C(C=CC=C2)S3)N4CCN(C)CC4
1
quetiapine
C1=CC=CC3=C1C(=NC2=CC=CC=C2S3)N4CCN(CCOCCO)CC4
1
clothiapine(clotiapine)
C1=C(Cl)C=CC2=C1C(=NC3=C(S2)C=CC=C3)N4CCN(CC4)C
1
girisopam
C1=C(OC)C(=CC2=C1C(=NN=C(C2)C)C3=CC=CC(=C3)Cl)OC
1
tofisopam
C1=C(OC)C(=CC2=C1C(=NN=C(C2CC)C)C3=CC=C(C(=C3)OC)OC)OC
1
nerisopam
C2=C1C(=NN=C(CC1=CC(=C2OC)OC)C)C3=CC=C(N)C=C3
1
ethomoxane
[H+].C2=C1OCC(OC1=C(C=C2)OCC)CNCCCC.[Cl-]
1
butamoxane
C1=CC=CC2=C1OC(CNCCCC)CO2
1
pentamoxane
CC(C)CCNCC2COc1ccccc1O2
1
desciclovir
C1=NC(=NC2=C1N=C[N]2COCCO)N
1
famciclovir
C1=NC2=C([N]1CCC(COC(C)=O)COC(C)=O)N=C(N)N=C2
1
rociclovir
C1=NC2=C([N]1COC(COC(C)C)COC(C)C)N=C(N)N=C2
1
clofenciclan
C2=C(C1(OCCN(CC)CC)CCCCC1)C=CC(=C2)Cl
1
eticyclidine
C2=C(C1(CCCCC1)NCC)C=CC=C2
1
tramadol
[C@H]1([C@](O)(CCCC1)C2=CC(=CC=C2)OC)CN(C)C.[H+].[Cl-]
1
butaclamol
[C@]1(O)(C[C@@H]4N(CC1)C[C@@H]2C5=C(CCC3=CC=CC=C23)C=CC=C45)C(C)(C)C.[H+].[Cl-]
1
dexclamol
[C@H]15C3=C(CCC2=C1C=CC=C2)C=CC=C3[C@H]4C[C@](C(C)C)(O)CCN4C5
1
taclamine
C5=C2C1=C(CCC4=C(C1CN3CCCCC23)C=CC=C4)C=C5
1
benzaprinoxide
C1=CC=C(Cl)C3=C1\C(C2=CC=CC=C2C=C3)=C/CC[N+]([O-])(C)C
1
cyclobenzaprine
C1=CC=CC2=C1C(C3=C(C=C2)C=CC=C3)=CCCN(C)C
1
intriptyline
CN(C)CC#CC=C2c1ccccc1C=Cc3ccccc23
1
acetorphine
[C@H]23OC1=C(OC(=O)C)C=CC6=C1C25C4(C[C@@H](C3(OC)C=C4)[C@](O)(CCC)C)C(N(CC5)C)C6
1
alletorphine
[C@@](O)(C5C6(OC)C2OC1=C(O)C=CC4=C1C23C(C(N(CC3)CC=C)C4)(C5)C=C6)(CCC)C
1
etorphine
C2=CC(=C3OC5C14C6(C(N(CC1)C)CC2=C34)CC(C5(OC)C=C6)C(O)(CCC)C)O
1
acetaminosalol
C2=C(C(OC1=CC=C(C=C1)NC(C)=O)=O)C(=CC=C2)O
1
benorilate
C1=CC=CC(=C1C(OC2=CC=C(NC(C)=O)C=C2)=O)OC(C)=O
1
salsalate(salsalic-acid)
C1=CC=CC(=C1OC(C2=C(C=CC=C2)O)=O)C(O)=O
1
theodrenaline
CN1C(=O)N(C)c2ncn(CCNCC(O)c3ccc(O)c(O)c3)c2C1=O
0
fenetylline
[H+].C1=NC3=C([N]1CCNC(CC2=CC=CC=C2)C)C(=O)N(C(=O)N3C)C.[Cl-]
1
cafedrine
C1=NC3=C([N]1CCNC(C(C2=CC=CC=C2)O)C)C(N(C)C(N3C)=O)=O
1