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ASAP_OpenADMET_MDR1-MDCKII

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Molecule name
stringlengths
12
12
SMILES
stringlengths
30
189
MDR1-MDCKII
float64
0
35.7
ASAP-0027846
O=C(O)CN1N=CC2=CC(C3=CC(Cl)=CC(NC(=O)OCC4=CC=CC=C4)=C3)=CC=C21
5.12
ASAP-0027823
C=CC[C@H](NC1=CC=CC(C2=NNN=N2)=C1)C1=CC(Cl)=CC(NC(=O)OCC2=CC=CC=C2)=C1
1.24
ASAP-0027763
C1=CC=C(C2=NC3=NC=NN3C(SC3=NN=C(N4CCOCC4)S3)=C2)C=C1
0.14
ASAP-0027787
O=S(=O)(NCCC1=NC=CC(O)=N1)N1CCNCC1
0.723
ASAP-0027741
N#C[C@H](NC1=CC=CC(C2=NNN=N2)=C1)C1=CC(Cl)=CC(NC(=O)OCC2=CC=CC=C2)=C1
3.23
ASAP-0027808
O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2
1.8
ASAP-0027804
N#C[C@H](NC1=CC=CC(C(=O)O)=C1)C1=CC(Cl)=CC2=C1C=NN2
1.22
ASAP-0027768
NCC1=CC(C(=O)O)=CC([C@@H]2C[C@H]2C2=CC(Cl)=CC(NC(=O)OCC3=CC=CC=C3)=C2)=C1
0.819
ASAP-0027762
CNCC1=NC2=NC=NN2C(SC2=NN=C(C3=CC=C(Cl)C=C3)N2C)=C1
0.441
ASAP-0027759
CNC(=O)[C@H](NC1=CC(Cl)=CC(NC(=O)OCC2=CC=CC=C2)=C1)C1=CC=CC(C2=NNN=N2)=C1
1.39
ASAP-0027758
CNC(=O)[C@H](NC1=CC=CC(C2=NNN=N2)=C1)C1=CC(Cl)=CC2=C1C=NN2
0.863
ASAP-0027659
CC1=CSC(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)=N1
0.636
ASAP-0027661
COC1=CC=C(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)N2C)C=C1
0.657
ASAP-0027553
C1=CC=C(C2=NC3=NN=CN3C(SC3=NC(C4=CC=CC=N4)=NO3)=C2)C=C1
0.00854
ASAP-0023327
CCN1C(C)=NN=C1SC1=CC(C2=CC=CC=C2)=NC2=NC=NN12
0.0862
ASAP-0023462
O=C(O)COC1=CC=CC(NC(=O)C2=CC(Cl)=CC(NC(=O)OCC3=CC=CC=C3)=C2)=C1
1.1
ASAP-0023443
CN1C(SC2=CC(C3=NOC=C3)=NC3=NC=NN23)=NN=C1C1=CC=C(Cl)C=C1
0.392
ASAP-0023493
CC1=CC=C(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)O2)C=C1
1.85
ASAP-0023517
ClC1=CC=C(C2=CN=C(SC3=CC(C4=CC=CC=C4)=NC4=NN=CN34)O2)C=C1
0.289
ASAP-0023516
COC1=CC=CC(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)O2)=C1
0.0142
ASAP-0023274
O=C(NC1=CC(Cl)=CC(C(=O)NC2=CC=CC(N3N=NNC3=O)=C2)=C1)OCC1=CC=CC=C1
9.46
ASAP-0023270
O=C(NC1=CC(Cl)=CC(C(=O)NC2=CC=CC(C3=NN=NN3)=C2)=C1)OCC1=CC=CC=C1
5.06
ASAP-0023164
CC1=CC=C2OC(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)=NC2=C1
2.87
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
0.395
ASAP-0023183
COC1=CC=C(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)O2)C=C1
0.00274
ASAP-0023182
ClC1=CC=C(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)O2)C=C1
0.00871
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
2.79
ASAP-0022872
CN1C(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)=NN=C1C1=CC=NC=C1
0.0237
ASAP-0022831
C1=CC=C(C2=NC3=NC=NN3C(SC3=NC=CO3)=C2)C=C1
0.0232
ASAP-0022679
CC(C)COC1=NOC2=CC(OCCCC3=CC(C(=O)N(C)C)=NO3)=CC=C12
2.67
ASAP-0022579
CC(C)COC1=CC=C2C(OCCCC3=CC(C(=O)N(C)C)=NO3)=NOC2=C1
7.05
ASAP-0022881
CC1=CC=C(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)N2C)C=C1
0.00929
ASAP-0022528
CCC1=C(C2=CC=C(Cl)C=C2)SC(C(=O)NC2=CC=CC(CN)=C2)=C1
0.995
ASAP-0022538
CC(C)C1=NC2=C(C(=O)NC3=CC=CC(CN)=C3)C=CC=C2N1
3.84
ASAP-0022474
NCC1=CC=CC(NC(=O)C2=CC=CN3C=C(CN4CCCC4)N=C23)=C1
5.25
ASAP-0021312
CN(C)C(=O)C1=NOC(CCCOC2=CC=C3C(OCC4CC4)=NOC3=C2)=C1
5.07
ASAP-0021658
CCOC1=NOC2=CC(OCCCC3=CC(C(=O)N(C)C)=NO3)=CC=C12
14.8
ASAP-0021134
CCOC1=NOC2=C(C)C(OCCCC3=CC(C(=O)N(C)C)=NO3)=CC=C12
15.8
ASAP-0021262
CCOC1=NOC2=CC(OCCCC3=CC(C(=O)N(C)C)=NO3)=C(C)C=C12
4.12
ASAP-0021119
CC1=CC=C(NC(=O)C2=CC(Cl)=CC(NC(=O)OCC3=CC=CC=C3)=C2)C=C1CN
0.0873
ASAP-0021070
C#CCCC1=CC=C(OCCCC2=CC(C(=O)N(C)C)=NO2)C=C1
19.3
ASAP-0021039
NCC1=CC=CC([C@H]2C[C@@H]2C2=CC(Cl)=CC(NC(=O)OCC3=CC=CC=C3)=C2)=C1
1.66
ASAP-0021061
O=C(NC1=CC(Cl)=CC(C(=O)NC2=NNC3=C2CNC3)=C1)OCC1=CC=CC=C1
1.44
ASAP-0020849
NCC1=CC=CC(NC(=O)C2=CC(Cl)=CC(CN)=C2)=C1
1.96
ASAP-0020936
CN(C)C(=O)C1=NOC(CCCOC2=CC=CC(F)=C2)=C1
34.8
ASAP-0020930
O=C1NC(=O)[C@H](CC2=NC3=C(COCC3)S2)C2=CC=CC=C12
5.44
ASAP-0020875
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1COCCC1=CC(C(=O)N(C)C)=NO1
15.2
ASAP-0020904
C#CCCCCC1=CC=C(OCCCC2=CC(C(=O)N(C)C)=NO2)C=C1
7.87
ASAP-0020843
CN(C)C(=O)C1=NOC(CCCOC2=CC=C(F)C=C2)=C1
34.4
ASAP-0020827
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC(C2=CC=NC=C2)=NO1
1.01
ASAP-0020873
CN(C)C(=O)C1=NOC(CCCOC2=CC=C(C3=NOC(C4CC4)=N3)C=C2)=C1
23.9
ASAP-0020818
CN(C)C(=O)C1=NOC(CCCOC2=CC=C(CCC3CCNCC3)C=C2)=C1
12.8
ASAP-0020915
O=C(NC1=CC(Cl)=CC(C(=O)NC2=CC=C3CNCC3=C2)=C1)OCC1=CC=CC=C1
1.25
ASAP-0017673
O=C(O)C1=CC(Cl)=CC=C1S(=O)(=O)NC1CCN(C2=NC(C3CC3)=CC(C(F)(F)F)=N2)CC1
3.65
ASAP-0017614
CC1=NN=C(CCCOC2=CC=C(C3=NOC(C(F)(F)F)=N3)C=C2C)N1
13.8
ASAP-0017622
CN(C)C(=O)C1=NOC(CCCN2C=CC3=CC(C4=NOC(C(F)(F)F)=N4)=CC=C32)=C1
1.02
ASAP-0017652
CN(C)C(=O)C1=NOC(CCCN2C=CC3=NC(C4=NOC(C(F)(F)F)=N4)=CC=C32)=C1
20.7
ASAP-0017708
O=C(NC1=CC(Cl)=CC(C(=O)NC2=CC=CC(C3CCNCC3)=C2)=C1)OCC1=CC=CC=C1
1.8
ASAP-0017692
NCCC1=CC=C(NC(=O)C2=CC(Cl)=CC(NC(=O)OCC3=CC=CC=C3)=C2)C=C1
0.791
ASAP-0017520
CC1=CC(OCC2=CC=CC=C2)=CC=C1NS(=O)(=O)C1=CC=C(Cl)C=C1C(=O)O
4.61
ASAP-0017501
CCOC1=CC=CC(C2=CC=C(S(=O)(=O)NC3=CC=C(Cl)C=C3C(=O)O)C=C2)=C1
6.22
ASAP-0017573
O=C(O)C1=CC(Cl)=CC=C1NS(=O)(=O)C1=CC=C(C2=CC=CC=C2Cl)C=C1
7.59
ASAP-0017585
O=C(O)C1=CC(Cl)=C(F)C=C1S(=O)(=O)NC1=CC=C(OC2=CC=CC=C2Cl)C=C1
4.29
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
0.783
ASAP-0017434
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CCCC2)=NO1
0.542
ASAP-0017436
CCOC1=NOC2=CC(OCCC3CCN(C4=CC=C(C)N=N4)CC3)=CC=C12
2.41
ASAP-0017443
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC=CN1
1.89
ASAP-0017442
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC2=CC=CC=C2N1
0.598
ASAP-0017444
COC1=CC=C2NC(CCCOC3=CC=C(C4=NOC(C(F)(F)F)=N4)C=C3C)=NC2=N1
1.79
ASAP-0017440
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NN=CO1
12.1
ASAP-0017438
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC(C2=CC=CN=C2)=NO1
0.434
ASAP-0017437
CN(C)C(=O)C1=NOC(CCCOC2=CC=C3CCCCC3=C2F)=C1
13
ASAP-0017441
CCOC(=O)C1=CC=C(OCCC2CCN(C3=CC=C(C)N=N3)CC2)C=C1
9.01
ASAP-0017292
CC1=NN=C(CCCOC2=CC=C(C3=NOC(C(F)(F)F)=N3)C=C2C)O1
8.89
ASAP-0017304
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC=CC=N1
0.55
ASAP-0017303
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CC[C@](C)(O)C2)=NO1
2.25
ASAP-0017302
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CC[C@@H](O)C2)=NO1
2.09
ASAP-0017297
CN(C)C(=O)C1=NOC(CCCN2N=CC3=CC(C4=NOC(C(F)(F)F)=N4)=CC=C32)=C1
10.9
ASAP-0017287
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC=CN=C1
0.578
ASAP-0017295
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CSN=N1
1.26
ASAP-0017294
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CN=CO1
1.58
ASAP-0017306
CC1=CC=NC=C1CCCOC1=CC=C(C2=NOC(C(F)(F)F)=N2)C=C1C
0.0927
ASAP-0017291
CC1=NOC(CCCOC2=CC=C(C3=NOC(C(F)(F)F)=N3)C=C2C)=N1
2.84
ASAP-0017290
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC=NC=C1
0.468
ASAP-0017288
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N(C)C)=NO1
2.26
ASAP-0017312
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NN=C(C(F)F)O1
1.93
ASAP-0017285
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CNN=C1
0.511
ASAP-0017296
CC1=NC(C2=CC=C(OCCCCCN3CCN(C4=CC=NC(N)=C4)C3=O)C=C2)=NO1
1.89
ASAP-0017286
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CON=C1
3
ASAP-0017284
NC1=NC(C2=CC=CC=C2)=NC2=C1C(NC1=CC=C(C(F)(F)F)C=C1)=NN2
1.76
ASAP-0017289
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CN(C)N=C1
0.696
ASAP-0017308
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CCOCC2)=NO1
1.64
ASAP-0017298
CCON=CC1=CC=C(OCCC2CCN(C3=CC=C(C)N=N3)CC2)C=C1
7.2
ASAP-0017309
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1CCOCC1=CC(C(=O)N(C)C)=NO1
4.04
ASAP-0017305
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CC[C@H](O)C2)=NO1
2.47
ASAP-0017311
CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NN=NN1C1=CC=CC=C1
1.99
ASAP-0017037
O=C1NC(=O)[C@@H](CC2=CC=C3OCOC3=C2)C2=CC=CC=C12
6.56
ASAP-0016818
CC(C)CNC(=O)C1=CC(Cl)=C(F)C=C1NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2Cl)C=C1
2.39
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
2.4
ASAP-0016784
NCC1=CC=CC(NC(=O)C2=CC(OCC3=CC=CC=C3)=CC=C2CNC(=O)OCC2=CC=CC=C2)=C1
1.75