Datasets:
scikit-fingerprints
/
ASAP_OpenADMET_MLM

Dataset card Data Studio Files
xet
 Community
Molecule name
stringlengths
12
12
SMILES
stringlengths
31
101
MLM
float64
0
2.38k
ASAP-0000689
CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C21
169
ASAP-0000690
CC(C)NC[C@H](O)COC1=CC=CC2=CC=CC=C12
63
ASAP-0000691
O=C(O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
386
ASAP-0031558
CC(C)[C@H]1C2=C(CCN1C(=O)CC1=CN=CC3=CC=CC=C13)SC=C2
659
ASAP-0031372
CC(C)C1(C)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1
568
ASAP-0031411
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=C(C=CS2)C12CCC2
675
ASAP-0031442
CC1(CC(F)(F)F)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1
414
ASAP-0031187
CCC1=CC=C([C@H]2C[C@H](C)CCN2C(=O)CC2=CN=CC3=CC=CC=C23)O1
812
ASAP-0031242
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=C(C1)N=CS2
146
ASAP-0031213
CC1=CN=CC(CC(=O)N2CCC3=C(C=CS3)C2)=C1
238
ASAP-0031146
CC(C)C1(F)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1
705
ASAP-0030055
COCC1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1
270
ASAP-0029987
O=C1C2=CC=C(Cl)C=C2[C@@]2(CN1CC1=NNC=C1)C(=O)N(C1=CN=CC3=CC=CC=C13)C[C@@H]2CNC1=NN=C(C(F)(F)F)O1
85.3
ASAP-0029984
O=C1C2=CC=C(Cl)C=C2[C@@]2(CN1CC1=NNC=C1)C(=O)N(C1=CN=CC3=CC=CC=C13)C[C@@H]2CNC1=NN=CS1
86.6
ASAP-0029947
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(C(F)(F)F)CC1
858
ASAP-0029694
CC1=NC=CC(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3CNC3=NN=CO3)C3=CC(Cl)=CC=C3C2=O)=N1
117
ASAP-0029657
CCC1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1
473
ASAP-0029741
CC1=NC=CC(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3CNC3=NN=C(C(F)(F)F)O3)C3=CC(Cl)=CC=C3C2=O)=N1
197
ASAP-0029738
C[C@@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)[C@H](C)C1
501
ASAP-0029707
CC1(C)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1
111
ASAP-0029604
CC(C)C1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1
783
ASAP-0029643
CC1=NC=CC(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3CNC3=NN=C(C)O3)C3=CC(Cl)=CC=C3C2=O)=N1
112
ASAP-0029634
C[C@H]1C[C@@H](C)N(C(=O)CC2=CN=CC3=CC=CC=C23)[C@@H](C)C1
876
ASAP-0029560
CC1=NC=CC(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3CNC3=NN=CS3)C3=CC(Cl)=CC=C3C2=O)=N1
160
ASAP-0029539
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(C(F)F)CC1
129
ASAP-0029423
CC(F)(F)C1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1
220
ASAP-0029287
CC(C)CC1(C)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1
393
ASAP-0028999
O=C(CC1=CN=CC2=CC=CC=C12)N(CC1=CC=CC(Cl)=C1)C1=CC=C2N=CNC2=C1
1,330
ASAP-0028832
COC1=CC=C(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CN=CC=C2C)C=C1
887
ASAP-0028820
C[C@H]1C2=C(CCN1C(=O)CC1=CN=CC3=CC=CC=C13)SC=C2
793
ASAP-0028829
C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1
94.6
ASAP-0028830
C[C@H]1CCN1C(=O)CC1=CN=CC2=CC=CC=C12
49.3
ASAP-0028818
CC1=NC2=CC=C(N(CC3=CC=CC(Cl)=C3)C(=O)CC3=CN=CC4=CC=CC=C34)C=C2N1
1,020
ASAP-0028833
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCN2N=CC=C2C1
583
ASAP-0028823
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=C(Cl)C=CC=C2C1
1,470
ASAP-0028815
O=C(CC1=CN=CC2=CC=CC=C12)N1CCN2N=CC=C2C1
104
ASAP-0028819
C[C@H]1C2=C(CCN1C(=O)CC1=CN=CC3=CC=CC=C13)SC=C2
1,680
ASAP-0028810
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC1
15.6
ASAP-0028872
C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CCO1
287
ASAP-0028866
CC1CN(C(=O)CC2=CN=CC3=CC=CC=C23)C1
62.6
ASAP-0028843
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCOCC1
63.6
ASAP-0028889
C[C@H]1CCOCCN1C(=O)CC1=CN=CC2=CC=CC=C12
114
ASAP-0028881
C[C@H]1CN(C(=O)CC2=CN=CC3=CC=CC=C23)CCCO1
274
ASAP-0028867
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCCC1
180
ASAP-0028856
CC1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1
402
ASAP-0028855
CN1C=NC2=C1CCN(C(=O)CC1=CN=CC3=CC=CC=C13)C2
118
ASAP-0028844
CC1=NC2=C(CCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)N1C
146
ASAP-0028841
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCC1
29.3
ASAP-0028838
CC[C@H]1C2=C(CCN1C(=O)CC1=CN=CC3=CC=CC=C13)SC=C2
1,980
ASAP-0028837
CC[C@H]1C2=C(CCN1C(=O)CC1=CN=CC3=CC=CC=C13)SC=C2
532
ASAP-0028804
C[C@H]1CN(C(=O)CC2=CN=CC3=CC=CC=C23)CCO1
54.5
ASAP-0028002
O=C(CC1=CN=CC2=CC=CC=C12)N(CC1=CC=CC(Cl)=C1)C1=CC=C2C=CNC2=C1
699
ASAP-0028001
COC1=CC=C(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CN=CC(C)=C2)C=C1
891
ASAP-0027976
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=C(C=CS2)C1
1,330
ASAP-0027997
O=C(CC1=CN=CC2=CC=CC=C12)N1CCCCCC1
495
ASAP-0028004
C[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1
489
ASAP-0027927
C[C@H]1COCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1
209
ASAP-0028012
C[C@H]1CCCCN1C(=O)CC1=CN=CC2=CC=CC=C12
299
ASAP-0027975
O=C(CC1=CN=CC2=CC=CC=C12)N1CCC2=C(C1)N=CN2
58.1
ASAP-0027948
C[C@H]1COCCCN1C(=O)CC1=CN=CC2=CC=CC=C12
84.4
ASAP-0027930
C[C@H]1CCCN1C(=O)CC1=CN=CC2=CC=CC=C12
95.1
ASAP-0027924
COC1=CC=C(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CC=CN=C2)C=C1
753
ASAP-0027949
C[C@H]1CCCCCN1C(=O)CC1=CN=CC2=CC=CC=C12
583
ASAP-0027969
C[C@H]1CCCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1
1,140
ASAP-0027986
C[C@H]1COCCN1C(=O)CC1=CN=CC2=CC=CC=C12
26.4
ASAP-0027994
C[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1
876
ASAP-0027780
O=C1C2=CC=C(Cl)C=C2[C@@]2(CN1CC1CNC1)C(=O)N(C1=CN=CC3=CC=CC=C13)C[C@@H]2CNC1=NC=CS1
14.6
ASAP-0023179
CC1=NC2=NC=NN2C(SC2=NN=C(C3=CC=C(Cl)C=C3)N2C)=C1
38.3
ASAP-0022922
CC1=NN=C(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)N1C
49.6
ASAP-0021174
CCS(=O)(=O)N[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC(=O)NC)C(=O)C1=CC=C(Cl)C=C12
43.5
ASAP-0020941
CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2NC(C)=O)C2=CC(Cl)=CC=C2C1=O
15.8
ASAP-0017647
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=NN=CS1
42.5
ASAP-0017685
CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@H]2OCC2CC2)C2=CC(Cl)=CC=C2C1=O
69.6
ASAP-0017714
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
12.6
ASAP-0017386
CCO[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC(=O)NC)C(=O)C1=CC=C(Cl)C=C12
54.5
ASAP-0017058
O=C1C2=CC=C(Cl)C=C2[C@@]2(CN1CC1=NN=CO1)C(=O)N(C1=CN=CC3=CC=CC=C13)C[C@@H]2CNC1=NC=NC=N1
19.2
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
32
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
12.4
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
15.4
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
233
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
2.96
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
33.7
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
17.2
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
5.43
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
13.8
ASAP-0016094
C=CC(=O)N1CCCC2=CC=C(N(CC3=CC=CC(Cl)=C3)C(=O)CC3=CN=CC4=CC=CC=C34)C=C21
524
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
2
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
32
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
21
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
2.41
ASAP-0015773
CNCCN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2COCC2CC2)C2=CC(Cl)=CC=C2C1=O
0.546
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
973
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
796
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
24
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
525
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
393
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
573
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
132
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
234
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
112