Datasets:
scikit-fingerprints
/
ASAP_OpenADMET_MDR1-MDCKII

Dataset card Data Studio Files
xet
 Community
Molecule name
stringlengths
12
12
SMILES
stringlengths
30
189
MDR1-MDCKII
float64
0
35.7
ASAP-0016973
COC(=O)N[C@H](C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(C)(C)C
0.894
ASAP-0016902
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2NCC2CC2)C2=CC(Cl)=CC=C2C1=O
1.44
ASAP-0016974
COC(=O)N[C@H](C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(C)(C)C
0.554
ASAP-0016838
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2NS(C)(=O)=O)C2=CC(Cl)=CC=C2C1=O
0.42
ASAP-0016592
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2NC)C2=CC(Cl)=CC=C2C1=O
0.857
ASAP-0016591
C[C@H]1CN(CCN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(Cl)=CC=C3C2=O)C[C@@H](C)O1
22.8
ASAP-0016541
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2COCC2CC2)C2=CC(Cl)=CC=C2C1=O
2.59
ASAP-0016543
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2NC(C)C)C2=CC(Cl)=CC=C2C1=O
1.73
ASAP-0016539
O=C1C2=CC=C(Cl)C=C2[C@@]2(CN1CC1=CC=NN=C1)C(=O)N(C1=CN=CC3=CC=CC=C13)C[C@@H]2CNC1=CC=NC=N1
0.819
ASAP-0016542
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN1CCC1)C(=O)C1=CC=C(Cl)C=C12
4.86
ASAP-0016508
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2N)C2=CC(Cl)=CC=C2C1=O
0.693
ASAP-0016094
C=CC(=O)N1CCCC2=CC=C(N(CC3=CC=CC(Cl)=C3)C(=O)CC3=CN=CC4=CC=CC=C34)C=C21
0.518
ASAP-0015900
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(C1CCNCC1)C(=O)C1=CC=C(Cl)C=C12
0.525
ASAP-0015906
CC1=NN=C(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3CNC3=CC=NC=N3)C3=CC(Cl)=CC=C3C2=O)O1
0.561
ASAP-0015904
O=C1C2=CC=C(Cl)C=C2[C@@]2(CN1CC1COC1)C(=O)N(C1=CN=CC3=CC=CC=C13)C[C@@H]2CNC1=CC=NC=N1
0.376
ASAP-0015777
CNCCN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CS(=O)(=O)N(C)C)C2=CC(Cl)=CC=C2C1=O
1.57
ASAP-0015773
CNCCN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2COCC2CC2)C2=CC(Cl)=CC=C2C1=O
1.95
ASAP-0015657
C[C@H]1CN(CCN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(Cl)=CC=C3C2=O)[C@@H](C)CO1
16.7
ASAP-0015666
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN1C[C@H]3CC[C@H](C1)O3)C(=O)C1=CC=C(Cl)C=C12
19.7
ASAP-0015648
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2COC2CCC2)C2=CC(Cl)=CC=C2C1=O
3.45
ASAP-0015656
C[C@@H]1CN(CCN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(Cl)=CC=C3C2=O)[C@H](C)CO1
24
ASAP-0015660
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN1CC(F)(F)C1)C(=O)C1=CC=C(Cl)C=C12
21.5
ASAP-0015663
C[C@H]1CN(CCN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(Cl)=CC=C3C2=O)C[C@H](C)O1
23
ASAP-0015672
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN1C[C@H]3C[C@@H]1CO3)C(=O)C1=CC=C(Cl)C=C12
5.57
ASAP-0015669
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN1C[C@@H]3COC[C@@H]3C1)C(=O)C1=CC=C(Cl)C=C12
7.02
ASAP-0015677
C[C@@H]1CN(CCN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(Cl)=CC=C3C2=O)CCO1
11.7
ASAP-0015679
C[C@@H]1CN(CCN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(Cl)=CC=C3C2=O)C[C@@H](C)O1
22.5
ASAP-0015514
C[C@H]1CN(CCN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(Cl)=CC=C3C2=O)CCO1
14.6
ASAP-0015512
C[C@H]1COC[C@@H](C)N1CCN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(Cl)=CC=C2C1=O
24.6
ASAP-0015508
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN1CCOC(C)(C)C1)C(=O)C1=CC=C(Cl)C=C12
27.5
ASAP-0015376
C[C@@H]1COC[C@@H](C)N1CCN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(Cl)=CC=C2C1=O
18.3
ASAP-0015239
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=NN=CS2)C2=CC(Cl)=CC=C2C1=O
0.7
ASAP-0015078
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CCl)C2=CC(Cl)=CC=C2C1=O
1.6
ASAP-0015108
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=NC=NC=N2)C2=CC(Cl)=CC=C2C1=O
0.3
ASAP-0015092
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN1CCC3(COC3)C1)C(=O)C1=CC=C(Cl)C=C12
2.3
ASAP-0014936
COC[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=CNC=N1)C(=O)C1=CC=C(Cl)C=C12
1
ASAP-0014948
COC[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NC=CN1)C(=O)C1=CC=C(Cl)C=C12
3.5
ASAP-0014794
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=CC=NC=N1)C(=O)C1=CC=C(F)C=C12
4.4
ASAP-0014745
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NC=CO1)C(=O)C1=CC=C(F)C=C12
10.5
ASAP-0014758
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NN(C)N=N1)C(=O)C1=CC=C(F)C=C12
5.9
ASAP-0014753
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NN(C)N=C1)C(=O)C1=CC=C(F)C=C12
10.5
ASAP-0014750
CC1=NC(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(F)=CC=C3C2=O)=CO1
9.5
ASAP-0014762
CC1=NC(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(F)=CC=C3C2=O)=NO1
8.1
ASAP-0014717
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN1CCS(=O)(=O)CC1)C(=O)C1=CC=C(Cl)C=C12
1.7
ASAP-0014769
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NN(C)C=N1)C(=O)C1=CC=C(F)C=C12
1.3
ASAP-0014764
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NOC=C1)C(=O)C1=CC=C(F)C=C12
12.1
ASAP-0014770
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NN(C)C=C1)C(=O)C1=CC=C(F)C=C12
9.9
ASAP-0014773
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=CN(C)N=C1)C(=O)C1=CC=C(F)C=C12
3.9
ASAP-0014789
COC[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=CC=NN1)C(=O)C1=CC=C(Cl)C=C12
2.6
ASAP-0014632
C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN1CCCC1=O)C(=O)C1=CC=C(Cl)C=C12
2.6
ASAP-0014619
CC1=NC=C(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(F)=CC=C3C2=O)O1
5.1