Datasets:
scikit-fingerprints
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ASAP_OpenADMET_KSOL

Dataset card Data Studio Files
xet
 Community
Molecule name
stringlengths
12
12
SMILES
stringlengths
30
101
KSOL
float64
2
400
ASAP-0023462
O=C(O)COC1=CC=CC(NC(=O)C2=CC(Cl)=CC(NC(=O)OCC3=CC=CC=C3)=C2)=C1
360
ASAP-0023443
CN1C(SC2=CC(C3=NOC=C3)=NC3=NC=NN23)=NN=C1C1=CC=C(Cl)C=C1
8
ASAP-0023516
COC1=CC=CC(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)O2)=C1
6
ASAP-0023274
O=C(NC1=CC(Cl)=CC(C(=O)NC2=CC=CC(N3N=NNC3=O)=C2)=C1)OCC1=CC=CC=C1
107
ASAP-0023270
O=C(NC1=CC(Cl)=CC(C(=O)NC2=CC=CC(C3=NN=NN3)=C2)=C1)OCC1=CC=CC=C1
65
ASAP-0023164
CC1=CC=C2OC(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)=NC2=C1
3
ASAP-0023249
O=C(N[C@H]1[C@H]2CCCCC[C@H]2[C@H]1C(=O)NC1=CC=CC(C2CCNCC2)=C1)OCC1=CC=CC=C1
49
ASAP-0023183
COC1=CC=C(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)O2)C=C1
39
ASAP-0023182
ClC1=CC=C(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)O2)C=C1
2
ASAP-0023266
CC[C@H](CC1=NN=NN1)C1=CC=C(NC(=O)C2=CC(Cl)=CC(NC(=O)OCC3=CC=CC=C3)=C2)C=C1
60
ASAP-0022872
CN1C(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)=NN=C1C1=CC=NC=C1
21
ASAP-0022831
C1=CC=C(C2=NC3=NC=NN3C(SC3=NC=CO3)=C2)C=C1
52
ASAP-0022679
CC(C)COC1=NOC2=CC(OCCCC3=CC(C(=O)N(C)C)=NO3)=CC=C12
11
ASAP-0022579
CC(C)COC1=CC=C2C(OCCCC3=CC(C(=O)N(C)C)=NO3)=NOC2=C1
15
ASAP-0022881
CC1=CC=C(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)N2C)C=C1
7
ASAP-0022528
CCC1=C(C2=CC=C(Cl)C=C2)SC(C(=O)NC2=CC=CC(CN)=C2)=C1
7
ASAP-0022538
CC(C)C1=NC2=C(C(=O)NC3=CC=CC(CN)=C3)C=CC=C2N1
316
ASAP-0022474
NCC1=CC=CC(NC(=O)C2=CC=CN3C=C(CN4CCCC4)N=C23)=C1
332
ASAP-0021312
CN(C)C(=O)C1=NOC(CCCOC2=CC=C3C(OCC4CC4)=NOC3=C2)=C1
7
ASAP-0021658
CCOC1=NOC2=CC(OCCCC3=CC(C(=O)N(C)C)=NO3)=CC=C12
18
ASAP-0021134
CCOC1=NOC2=C(C)C(OCCCC3=CC(C(=O)N(C)C)=NO3)=CC=C12
25
ASAP-0021262
CCOC1=NOC2=CC(OCCCC3=CC(C(=O)N(C)C)=NO3)=C(C)C=C12
7
ASAP-0021070
C#CCCC1=CC=C(OCCCC2=CC(C(=O)N(C)C)=NO2)C=C1
158
ASAP-0021039
NCC1=CC=CC([C@H]2C[C@@H]2C2=CC(Cl)=CC(NC(=O)OCC3=CC=CC=C3)=C2)=C1
50
ASAP-0021061
O=C(NC1=CC(Cl)=CC(C(=O)NC2=NNC3=C2CNC3)=C1)OCC1=CC=CC=C1
26
ASAP-0020849
NCC1=CC=CC(NC(=O)C2=CC(Cl)=CC(CN)=C2)=C1
375
ASAP-0020936
CN(C)C(=O)C1=NOC(CCCOC2=CC=CC(F)=C2)=C1
356
ASAP-0020930
O=C1NC(=O)[C@H](CC2=NC3=C(COCC3)S2)C2=CC=CC=C12
356
ASAP-0020875
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1COCCC1=CC(C(=O)N(C)C)=NO1
68
ASAP-0020904
C#CCCCCC1=CC=C(OCCCC2=CC(C(=O)N(C)C)=NO2)C=C1
4
ASAP-0020843
CN(C)C(=O)C1=NOC(CCCOC2=CC=C(F)C=C2)=C1
208
ASAP-0020827
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC(C2=CC=NC=C2)=NO1
4
ASAP-0020873
CN(C)C(=O)C1=NOC(CCCOC2=CC=C(C3=NOC(C4CC4)=N3)C=C2)=C1
16
ASAP-0020818
CN(C)C(=O)C1=NOC(CCCOC2=CC=C(CCC3CCNCC3)C=C2)=C1
398
ASAP-0020915
O=C(NC1=CC(Cl)=CC(C(=O)NC2=CC=C3CNCC3=C2)=C1)OCC1=CC=CC=C1
35
ASAP-0017673
O=C(O)C1=CC(Cl)=CC=C1S(=O)(=O)NC1CCN(C2=NC(C3CC3)=CC(C(F)(F)F)=N2)CC1
380
ASAP-0017614
CC1=NN=C(CCCOC2=CC=C(C3=NOC(C(F)(F)F)=N3)C=C2C)N1
18
ASAP-0017622
CN(C)C(=O)C1=NOC(CCCN2C=CC3=CC(C4=NOC(C(F)(F)F)=N4)=CC=C32)=C1
8
ASAP-0017652
CN(C)C(=O)C1=NOC(CCCN2C=CC3=NC(C4=NOC(C(F)(F)F)=N4)=CC=C32)=C1
205
ASAP-0017708
O=C(NC1=CC(Cl)=CC(C(=O)NC2=CC=CC(C3CCNCC3)=C2)=C1)OCC1=CC=CC=C1
126
ASAP-0017692
NCCC1=CC=C(NC(=O)C2=CC(Cl)=CC(NC(=O)OCC3=CC=CC=C3)=C2)C=C1
88
ASAP-0017520
CC1=CC(OCC2=CC=CC=C2)=CC=C1NS(=O)(=O)C1=CC=C(Cl)C=C1C(=O)O
394
ASAP-0017501
CCOC1=CC=CC(C2=CC=C(S(=O)(=O)NC3=CC=C(Cl)C=C3C(=O)O)C=C2)=C1
392
ASAP-0017573
O=C(O)C1=CC(Cl)=CC=C1NS(=O)(=O)C1=CC=C(C2=CC=CC=C2Cl)C=C1
397
ASAP-0017585
O=C(O)C1=CC(Cl)=C(F)C=C1S(=O)(=O)NC1=CC=C(OC2=CC=CC=C2Cl)C=C1
396
ASAP-0017583
NCC1=CC=CC(NC(=O)C[C@H](NC(=O)OCC2=CC=CC=C2)C2=CC=C(OCC3=CC=CC=C3)C(Br)=C2)=C1
21
ASAP-0017434
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CCCC2)=NO1
12
ASAP-0017436
CCOC1=NOC2=CC(OCCC3CCN(C4=CC=C(C)N=N4)CC3)=CC=C12
16
ASAP-0017443
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC=CN1
68
ASAP-0017442
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC2=CC=CC=C2N1
5
ASAP-0017444
COC1=CC=C2NC(CCCOC3=CC=C(C4=NOC(C(F)(F)F)=N4)C=C3C)=NC2=N1
3
ASAP-0017440
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NN=CO1
21
ASAP-0017438
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC(C2=CC=CN=C2)=NO1
6
ASAP-0017437
CN(C)C(=O)C1=NOC(CCCOC2=CC=C3CCCCC3=C2F)=C1
7
ASAP-0017441
CCOC(=O)C1=CC=C(OCCC2CCN(C3=CC=C(C)N=N3)CC2)C=C1
9
ASAP-0017292
CC1=NN=C(CCCOC2=CC=C(C3=NOC(C(F)(F)F)=N3)C=C2C)O1
78
ASAP-0017304
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC=CC=N1
10
ASAP-0017303
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CC[C@](C)(O)C2)=NO1
16
ASAP-0017302
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CC[C@@H](O)C2)=NO1
12
ASAP-0017297
CN(C)C(=O)C1=NOC(CCCN2N=CC3=CC(C4=NOC(C(F)(F)F)=N4)=CC=C32)=C1
52
ASAP-0017287
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC=CN=C1
7
ASAP-0017295
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CSN=N1
3
ASAP-0017294
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CN=CO1
3
ASAP-0017306
CC1=CC=NC=C1CCCOC1=CC=C(C2=NOC(C(F)(F)F)=N2)C=C1C
3
ASAP-0017291
CC1=NOC(CCCOC2=CC=C(C3=NOC(C(F)(F)F)=N3)C=C2C)=N1
4
ASAP-0017290
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC=NC=C1
4
ASAP-0017288
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N(C)C)=NO1
9
ASAP-0017312
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NN=C(C(F)F)O1
6
ASAP-0017285
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CNN=C1
5
ASAP-0017296
CC1=NC(C2=CC=C(OCCCCCN3CCN(C4=CC=NC(N)=C4)C3=O)C=C2)=NO1
10
ASAP-0017286
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CON=C1
12
ASAP-0017284
NC1=NC(C2=CC=CC=C2)=NC2=C1C(NC1=CC=C(C(F)(F)F)C=C1)=NN2
2
ASAP-0017289
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CN(C)N=C1
4
ASAP-0017308
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CCOCC2)=NO1
4
ASAP-0017298
CCON=CC1=CC=C(OCCC2CCN(C3=CC=C(C)N=N3)CC2)C=C1
8
ASAP-0017309
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1CCOCC1=CC(C(=O)N(C)C)=NO1
48
ASAP-0017305
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CC[C@H](O)C2)=NO1
13
ASAP-0017311
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NN=NN1C1=CC=CC=C1
9
ASAP-0017037
O=C1NC(=O)[C@@H](CC2=CC=C3OCOC3=C2)C2=CC=CC=C12
263
ASAP-0016818
CC(C)CNC(=O)C1=CC(Cl)=C(F)C=C1NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2Cl)C=C1
4
ASAP-0016843
O=C(NCC(F)(F)F)C1=CC(Cl)=C(F)C=C1NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2Cl)C=C1
14
ASAP-0016784
NCC1=CC=CC(NC(=O)C2=CC(OCC3=CC=CC=C3)=CC=C2CNC(=O)OCC2=CC=CC=C2)=C1
14
ASAP-0016778
NCC1=CC=CC(NC(=O)CN(C(=O)OCC2=CC=CC=C2)C2=CC=C(OCC3=CC=CC=C3)C=C2)=C1
56
ASAP-0016768
CC1=CC(C2=CC=C([C@H](NC(=O)OCC3=CC=CC=C3)C(=O)NC3=CC=CC(CN)=C3)C=C2)=CS1
8
ASAP-0016672
O=C(NC1=CC=C2OCOC2=C1)NC1=CNC(=O)C2=CC=CC=C12
72
ASAP-0016664
O=C1NC(=O)[C@H](CC2=CC=CC(Cl)=C2)C2=CC=CC=C12
291
ASAP-0016806
NCC1=CC=CC(NC(=O)C2=CC(Cl)=CC(NC(=O)OCC3=CC=CC=C3)=C2)=C1
89
ASAP-0016554
NCC1=CC=CC(NC(=O)C[C@H](NC(=O)OCC2=CC=CC=C2)C2=CC=C(OCC3=CC=CC=C3)C=C2)=C1
17
ASAP-0016485
O=C(CC1=CNN=C1)NC1=CNC(=O)C2=CC=CC=C12
383
ASAP-0016445
CC1=CC(NC(=O)NC2=CNC(=O)C3=CC=C(F)C=C23)=NO1
53
ASAP-0016345
O=C1C2=CC=CC=C2[C@H](CC2=CC=C(O)C=C2)C(=O)N1CC1=CC=C2OCOC2=C1
133
ASAP-0016386
NCC1=CC=CC(CNC(=O)[C@H](NC(=O)OCC2=CC=CC=C2)C2=CC=C(OCC3=CC=CC=C3)C=C2)=C1
78
ASAP-0016236
C1=CC=C2SC(C3CCN(CC4=CNC5=CC=CC=C45)CC3)=NC2=C1
119
ASAP-0016164
COC1=CC=C(CNC(=O)NC2=CNC(=O)C3=CC=NC=C23)C=N1
311
ASAP-0016130
O=C(NCC1=CC=CC=N1)NC1=CNC(=O)C2=CC(Cl)=CC=C12
127
ASAP-0016304
CC1=NOC(CCCOC2=C(C)C=C(C3=NOC(C(F)(F)F)=N3)C=C2C)=C1
18
ASAP-0015907
O=C(NCC1=CC=CC=N1)NC1=CNC(=O)C2=CC=CN=C12
285
ASAP-0015912
COC1=CC=CC=C1NC(=O)NC1=CNC(=O)C2=CC=CC=C12
13
ASAP-0015925
CNC(=O)C1=CC(Cl)=C(F)C=C1NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2Cl)C=C1
49
ASAP-0015920
O=C(NCC1=CC=CC=N1)NC1=CNC(=O)C2=CC=C(F)C=C12
48