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
icometasone-enbutate
[C@@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(Cl)[C@H](C3)O)C[C@H]4C)C)(C(COC(C)=O)=O)OC(CCC)=O
1
methylprednisolone
[C@H]24[C@H]1[C@@]([C@](C(CO)=O)(O)CC1)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)C)C)O)C
1
methylprednisolone-aceponate
[C@H]24[C@H]1[C@@]([C@](C(COC(C)=O)=O)(O)CC1)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)C)C)O)C
1
methylprednisolone-acetate
[C@H]24[C@H]1[C@@]([C@](C(COC(CCC(O)=O)=O)=O)(O)CC1)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)C)C)O)C
1
paramethasone
[C@]12(C(=CC(C=C1)=O)[C@H](C[C@H]3[C@H]4[C@](C[C@@H]([C@H]23)O)([C@](C(=O)CO)(O)[C@@H](C4)C)C)F)C
1
prednisolone-acetate
[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CC[C@@]4(C(COC(C)=O)=O)O)C
1
prednisolone-hemisuccinate
[C@]14([C@@](C(=O)COC(CCC(=O)[O-])=O)(CC[C@H]1[C@@H]3CCC2=CC(C=C[C@@]2([C@H]3[C@H](C4)O)C)=O)O)C.[Na+]
1
prednival
C(C)CCC(=O)OC3(CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C)C(=O)CO
1
ticabesone(ticabesone-propionate)
[C@]14([C@](OC(=O)CC)([C@@H](CC1C3[C@@](F)(C2(C(=CC(=O)C=C2)[C@@H](F)C3)C)[C@@H](O)C4)C)C(SC)=O)C
1
timobesone
CSC(=O)C3(O)C(C)CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C
1
triamcinolone-diacetate
[C@]34([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]([C@@]4(C(COC(C)=O)=O)O)OC(C)=O)C
1
ulobetasol
CC4CC3C2CC(F)C1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)CCl
1
oxazepam
OC1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O
1
temazepam
CN1C(=O)C(O)N=C(c2ccccc2)c3cc(Cl)ccc13
1
Flunitrazepam
CN1C(=O)CN=C(c2ccccc2F)c3cc(ccc13)[N+]([O-])=O
1
clonazepam
[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1
1
diazepam
CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13
1
flurazepam
CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13
1
lorazepam
OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O
1
nitrazepam
[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3)c2c1
1
nordazepam
Clc1ccc2NC(=O)CN=C(c3ccccc3)c2c1
1
camazepam
C1=C(Cl)C=CC2=C1C(=NC(OC(N(C)C)=O)C(N2C)=O)C3=CC=CC=C3
1
cinolazepam
C1=C(Cl)C=CC2=C1C(=NC(O)C(N2CCC#N)=O)C3=CC=CC=C3F
1
elfazepam
C1=C(Cl)C=CC2=C1C(=NCC(N2CC[S](CC)(=O)=O)=O)C3=CC=CC=C3F
1
flutemazepam
CN2C(=O)C(O)N=C(c1ccccc1F)c3cc(Cl)ccc23
1
fosazepam
C1=CC(=CC2=C1N(C(CN=C2C3=CC=CC=C3)=O)C[P](C)(C)=O)Cl
1
lormetazepam
C1=C(Cl)C=CC2=C1C(=NC(O)C(N2C)=O)C3=CC=CC=C3Cl
1
meclonazepam
[C@H]2(N=C(C1=C(C=CC(=C1)[N+](=O)[O-])NC2=O)C3=CC=CC=C3Cl)C
1
motrazepam
C1=C([N+](=O)[O-])C=CC2=C1C(=NCC(N2COC)=O)C3=CC=CC=C3
1
nimetazepam
C1=C([N+]([O-])=O)C=CC2=C1C(=NCC(=O)N2C)C3=CC=CC=C3
1
pivoxazepam
C1=C(Cl)C=CC2=C1C(=NC(C(=O)N2)OC(C(C)(C)C)=O)C3=CC=CC=C3
1
proflazepam
C1=C(Cl)C=CC2=C1C(=NCC(N2CC(CO)O)=O)C3=CC=CC=C3F
1
delorazepam
C1=C(Cl)C=CC2=C1C(=NCC(N2)=O)C3=CC=CC=C3Cl
1
doxefazepam
C1=C(Cl)C=CC2=C1C(=NC(O)C(N2CCO)=O)C3=CC=CC=C3F
1
ethyl-chloride
C1=C(Cl)C=CC2=C1C(=NC(C(=O)N2)C(OCC)=O)C3=CC=CC=C3F
1
fludiazepam
C1=C(Cl)C=CC2=C1C(=NCC(=O)N2C)C3=CC=CC=C3F
1
halazepam
C1=C(Cl)C=CC2=C1C(=NCC(=O)N2CC(F)(F)F)C3=CC=CC=C3
1
pinazepam
C1=C(Cl)C=CC2=C1C(=NCC(N2CC#C)=O)C3=CC=CC=C3
1
Nor-1-chlorpromazine
ClC1=CC=C(C2=C1)SC3=C(N2CCCNC)C=CC=C3
1
Nor-2-chlorpromazine
ClC1=CC=C(SC(C=CC=C2)=C2N3CCCN)C3=C1
1
promazine
CN(C)CCCN1c2ccccc2Sc3ccccc13
1
promethazine-HCl
CC(CN1c2ccccc2Sc3ccccc13)N(C)C
1
propiomazine
CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1
1
triflupromazine
CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)F
1
acepromazine
CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(C)=O
1
Nor-1-chlorpromazine
N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCNC
1
Nor-2-chlorpromazine
N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN
1
chlorpromazine
CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13
1
etymemazine
CCc1ccc2Sc3ccccc3N(CC(C)CN(C)C)c2c1
1
methopromazine
COc1ccc2Sc3ccccc3N(CCCN(C)C)c2c1
1
methotrimeprazine
COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1
1
Desmonomethylpromazine
CNCCCN1c2ccccc2Sc3ccccc13
1
dacemazine
C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)C(CN(C)C)=O
1
fluacizine
C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)C(CCN(CC)CC)=O
1
aceprometazine
C1=CC2=C(C=C1)SC3=C(N2CC(C)N(C)C)C=C(C=C3)C(=O)C
1
alimemazine
C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)C
1
aminopromazine
C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)N(C)C
1
cyamemazine
C1=C(C#N)C=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)C
1
diethazine
C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CCN(CC)CC
1
isothamine(profenamine)
C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CC(N(CC)CC)C
1
levomepromazine
[C@H](CN1C3=C(SC2=C1C=CC=C2)C=CC(=C3)OC)(CN(C)C)C
1
methiomeprazine(levometiomeprazine)
C1=C(SC)C=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)C
1
promethazine
C1=CC=CC2=C1N(C3=C(S2)C=CC=C3)CC(C)N(C)C
1
trifluomeprazine
C1=CC=C2C(=C1)SC3=C(N2CC(C)CN(C)C)C=C(C=C3)C(F)(F)F
1
androsan
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
0
corticosterone
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO
0
Hydrocortisone
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23
0
nandrolone
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O
0
norethindrone
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C
0
progesterone
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
0
testosterone
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
0
aldosterone
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@]4(C[C@H](O)[C@H]23)C=O
0
cortexolone(cortodoxonecortifen)
C(O)C(=O)C4(O)C3(C(C2C(C1(C(=CC(=O)CC1)CC2)C)CC3)CC4)C
1
fludrocortisone
[C@H]23[C@@]([C@@]1(C(=CC(=O)CC1)CC2)C)([C@H](C[C@]4([C@H]3CC[C@@]4(C(CO)=O)O)C)O)F
1
fludrocortisone-acetate
[C@H]23[C@@]([C@@]1(C(=CC(=O)CC1)CC2)C)([C@H](C[C@]4([C@H]3CC[C@@]4(C(COC(C)=O)=O)O)C)O)F
1
hydrocortamate
[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@H](C3)O)CC[C@@]4(C(COC(CN(CC)CC)=O)=O)O)C
1
hydrocortisone-aceponate
[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@H](C3)O)CC4)C)(C(COC(C)=O)=O)OC(CC)=O
1
hydrocortisonecypionate(hydrocortisone-cipionate)
[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@@H](O)C3)CC[C@]4(O)C(=O)COC(=O)CCC(O)=O)C.O
1
hydrocortisone-hemisuccinate
[C@@]4(OC(=O)CCCC)(C3(C(C2C(C1(C(=CC(=O)CC1)CC2)C)C(O)C3)CC4)C)C(=O)CO
1
medrysone
[C@@H]23[C@H]([C@H]1[C@]([C@@H](C(C)=O)CC1)(C)C[C@@H]2O)C[C@H](C)C4=CC(=O)CC[C@]34C
1
resocortol
CCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
1
tixocortol
[C@H]34[C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@@H](O)C[C@@]3([C@](C(CS)=O)(O)CC4)C
1
tixocortol-pivalate
[C@@H]23[C@H]([C@H]1[C@]([C@](C(CSC(C(C)(C)C)=O)=O)(O)CC1)(C)C[C@@H]2O)CCC4=CC(=O)CC[C@]34C
1
algestone
[C@H]34[C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)CC[C@@]3([C@](O)([C@H](O)C4)C(=O)C)C
1
amebucort
[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)[C@H](C2)C)C)[C@H](C3)O)CC4)C)(C(COC(C)=O)=O)OC(CCC)=O
1
hydrocortisone-acetate
[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@H](C3)O)CC[C@@]4(C(COC(C)=O)=O)O)C
1
hydrocortisone-buteprate
[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@H](C3)O)CC4)C)(C(COC(CC)=O)=O)OC(CCC)=O
1
hydrocortisone-butyrate
[C@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@H](C3)O)CC4)C)(OC(CCC)=O)C(CO)=O
1
methadone
CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2
1
benactyzine
[H+].[Cl-].CCN(CC)CCOC(=O)C(O)(c1ccccc1)c2ccccc2
1
diphenhydramine
CN(C)CCOC(c1ccccc1)c2ccccc2
1
orphenadrine
CN(C)CCOC(c1ccccc1)c2ccccc2C
1
mecloxamine
CC(CN(C)C)OC(C)(c1ccccc1)c2ccc(Cl)cc2
0
acetylmethadol/levacetylmethadol/alphacetylmethadol/betacetylmethadol
C2=C(C(C1=CC=CC=C1)(C(OC(=O)C)CC)CC(N(C)C)C)C=CC=C2
1
alphamethadol
[C@H](C(C1=CC=CC=C1)(C2=CC=CC=C2)C[C@H](N(C)C)C)(CC)O
1
captodiame
C1=CC(=CC=C1C(C2=CC=CC=C2)SCCN(C)C)SCCCC
1
diphoxazide
C2=C(C(C1=CC=CC=C1)(CC(NNC(C)=O)=O)O)C=CC=C2
1
hexapradol
C2=C(C(C1=CC=CC=C1)(C(CCCCC)N)O)C=CC=C2
1
modafinil
C2=C(C(C1=CC=CC=C1)[S](CC(N)=O)=O)C=CC=C2
1
tofenacin
C2=C(C(C1=CC=CC=C1)OCCNC)C(=CC=C2)C
1