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scikit-fingerprints
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ExpansionRx_OpenADMET_HLM_CLint

Tasks:
Tabular Regression
Graph Machine Learning
Text Classification
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Molecule name
stringlengths
9
9
SMILES
stringlengths
22
85
HLM CLint
float64
0
2.59k
E-0001321
CN1CCC[C@H]1COc1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(O)cc6)nc5c4)ccc3[nH]2)cc1
56.4
E-0001780
COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C
160.4
E-0002019
CN(C)CCCOc1ccc(-c2nc3cc(NC(=O)c4ccc5[nH]c(-c6ccc(OCCCN(C)C)cc6)nc5c4)ccc3[nH]2)cc1
9.5
E-0002269
CN(C)CC(O)COc1ccc2nc(-c3ccc(-c4nc5ccc(OCC(O)CN(C)C)cc5[nH]4)c(F)c3)[nH]c2c1
18.9
E-0002284
COc1ccc(-c2nc3ccc(OCCCN(C)C)cc3[nH]2)cc1NC(=O)c1cccc(NC(=O)c2ncc[nH]2)c1
14.9
E-0002290
Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1cccc(-c2nc3cc(OCCCN(C)C)ccc3[nH]2)c1
15
E-0002377
COc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCC(=N)N)cc5[nH]4)cc3)[nH]c2c1
243.3
E-0003046
CN(C)C1CCN(c2ccc3nc(-c4ccc(-c5nc6ccc(N7CCC(N(C)C)CC7)cc6[nH]5)cc4)[nH]c3c2)CC1
8.8
E-0003079
CN(C)CCCOc1ccc2nc(-c3cccc4nc(-c5ccncc5)[nH]c34)[nH]c2c1
7.4
E-0003089
CN(C)CCCOc1ccc(-c2nc3cc(-c4ccc5[nH]c(N)nc5c4)ccc3[nH]2)cc1
14.2
E-0003090
CN(C)CCCOc1ccc(-c2nc3cc(-c4ccc5[nH]cnc5c4)ccc3[nH]2)cc1
18.9
E-0010021
CN(C)Cc1ccc(CNC(=O)Nc2ccc3nnsc3c2)cc1
9.9
E-0010022
CN(C)CCOc1ccc(CNC(=O)Nc2ccc3nnsc3c2)cc1
15.6
E-0010025
O=C(NCc1cn[nH]c1)Nc1ccc2nnsc2c1
9.3
E-0010059
CN1CCC(C(=O)NCc2cccc(CNC(=O)Nc3ccc4nnsc4c3)c2)CC1
9.1
E-0010060
O=C(NCc1cccc(CNC(=O)c2nc3ccccc3[nH]2)c1)Nc1ccc2nnsc2c1
54.4
E-0010071
COc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCNC(=N)N(C)C)cc5[nH]4)cc3)[nH]c2c1
173.4
E-0010120
CN(C)CCCOc1ccc(CNC(=O)Nc2ccc3cnccc3c2)cc1
15.8
E-0010121
NCc1cccc(CNC(=O)Nc2ccc3ncccc3c2)c1
123.2
E-0010358
Cc1c2ccncc2cc2c3cc(OCCCN4CCOCC4)ccc3n(C)c12
10.7
E-0010362
Cc1c2ccncc2cc2c3cc(OCCN4CCOCC4)ccc3n(C)c12
10.7
E-0010455
Cc1c2ccncc2cc2c3cc(OCC(N)=O)ccc3n(C)c12
46.2
E-0010559
CNC(=O)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C
48.9
E-0010562
Cc1c2ccncc2cc2c3cc(OCCN4CCCCC4)ccc3n(C)c12
12.6
E-0010567
Cc1c2ccncc2cc2c3cc(OCCN)ccc3n(C)c12
13.6
E-0010569
Cc1c2ccncc2cc2c3cc(OCCN4CCN(C)CC4)ccc3n(C)c12
17.6
E-0010578
CCN(CC)CCOc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C
12.7
E-0010584
COc1ccc2c(c1)c1cc3ccncc3c(C)c1n2C
90.7
E-0010600
COc1ccc2oc3c(C)c4ccncc4cc3c2c1
112.1
E-0010607
Cc1c2ccncc2cc2c3c(OCC4=NCCN4)cccc3n(C)c12
18.7
E-0010625
Cc1c2ccncc2cc2c3cc(OCC(=O)N(C)C)ccc3n(C)c12
65.7
E-0010662
Cn1c2ccc(OCCN3CCOCC3)cc2c2cc3cnccc3cc21
29
E-0010676
Cc1c2ccncc2cc2c1sc1ccc(OCCN3CCOCC3)cc12
45.5
E-0010690
Cc1c2ccncc2cc2c3cc(C(N)=O)ccc3n(C)c12
73.4
E-0010691
CNC(=O)c1ccc2c(c1)c1cc3cnccc3c(C)c1n2C
41.1
E-0010712
Cc1c2ccncc2cc2c3cc(C(=O)NCCO)ccc3n(C)c12
16.4
E-0010713
COCCNC(=O)c1ccc2c(c1)c1cc3cnccc3c(C)c1n2C
40
E-0010727
Cc1nc(C(N)=O)cc2c3cc(OCCN4CCOCC4)ccc3n(C)c12
11.7
E-0010730
Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3ccc(OCCCN4CCN(C)CC4)cc3n(C)c12
15.6
E-0010733
Cn1c2ccc(OCCN3CCOCC3)cc2c2cc3ncccc3cc21
33
E-0010734
CN(C)CCOc1ccc2c(c1)c1cc3ncccc3cc1n2C
21.5
E-0010736
Cc1c2ccncc2cc2c3cc(OCCN4CCC(O)CC4)ccc3n(C)c12
18.4
E-0010737
Cc1c2ccncc2cc2c3cc(OCCN4CCC(F)CC4)ccc3n(C)c12
26.6
E-0010738
Cc1c2ccncc2cc2c3cc(OC[C@H](C)N(C)C)ccc3n(C)c12
13.2
E-0010739
Cc1c2c(cc3c4cc(OCC5=NCCN5)ccc4n(C)c13)C(=O)NCC2
20.6
E-0010754
CN(C)CCOc1ccc2c(c1)c1cc3cnccc3cc1n2C
19.5
E-0010765
Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3c(OCCCN4CCN(C)CC4)cccc3n(C)c12
22.7
E-0010767
Cn1c2ccc(OCCN3CCCCC3)cc2c2nc3cnccc3nc21
11.2
E-0010768
Cc1c2ccncc2cc2c3cc(C#N)ccc3n(C)c12
136.7
E-0010772
Cn1c2ccc(OCC3=NCCN3)cc2c2cc3ccncc3nc21
27.9
E-0010776
Cn1c2ccc(OCCN3CCOCC3)cc2c2nc3cnccc3nc21
20
E-0010812
Cc1c2c(cc3c4cc(OCC5=NCCN5)ccc4n(C)c13)C(=O)N(C)CC2
12.9
E-0010922
Cc1c2ccncc2cc2c3cc(OCC4=NCCN4)cc(F)c3n(C)c12
12.6
E-0010975
CCn1c2ccc(OCC3=NCCN3)cc2c2cc3cnccc3cc21
24.7
E-0010994
Cn1c2ccc(OCC(=N)N)cc2c2cc3ncccc3cc21
15.7
E-0011026
COc1ccc(Nc2nccc(NCCc3ccncc3)n2)cc1
104.8
E-0011079
c1cc2cc3[nH]c4ccc(OCC5=NCCN5)cc4c3cc2cn1
22.8
E-0011083
CNc1ccnc(N(CCc2cccnc2)c2ccnc(Nc3ccc(Cl)cc3)n2)n1
25.4
E-0011122
NC(=O)CN1C(=O)Cc2ccc(-c3ccccc3)cc21
13.5
E-0011133
CNc1ccnc(N(CCc2cccnc2)c2ccnc(Nc3ccc(OC)cc3)n2)n1
20.6
E-0011137
CNc1ccnc(N(CCc2ccncc2)c2ccnc(Nc3ccc(OC)cc3)n2)n1
19.9
E-0011166
Cc1c2cnccc2cc2c3cc(OCCN(C)C)ccc3n(C)c12
33.4
E-0011190
Cc1c2ccncc2cc2c3cc(OCC[C@@H](C)N)ccc3n(C)c12
14
E-0011191
COc1ccc2c(c1)c1cc(NC(=O)NCCN(C)C)nc(C)c1n2C
22
E-0011195
NC(=O)CCN1C(=O)Cc2c1ccc1ccccc21
9.6
E-0011210
Cc1c2ccncc2cc2c3cc(OCC[C@H](C)N)ccc3n(C)c12
17.1
E-0011211
Cc1c2ccncc2cc2c3cc(OC[C@H](C)Nc4ccccn4)ccc3n(C)c12
148.1
E-0011214
CC(=O)N[C@@H](C)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C
30.8
E-0011215
Cc1c2ccncc2cc2c3cc(OC[C@H](C)NC(N)=O)ccc3n(C)c12
20.4
E-0011216
NC(=O)Cn1ccc2ccc(-c3ccccc3)cc21
44.2
E-0011225
Cc1nc(NC(=O)NCCN(C)C)cc2c3cc(OCC(N)=O)ccc3n(C)c12
15.3
E-0011232
CCCN[C@@H](C)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C
15.4
E-0011233
COCCN[C@@H](C)COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C
17.1
E-0011234
Cc1c2ccncc2cc2c3cc(OC[C@H](C)NCC(F)F)ccc3n(C)c12
54.2
E-0011236
Cc1c2ccncc2cc2c3cc(C(=O)NC[C@H](C)N)ccc3n(C)c12
16
E-0011240
Cc1c2ccncc2cc2c3cc(C(=O)N[C@@H](C)CN)ccc3n(C)c12
27.9
E-0011242
Cc1c2ccncc2cc2c3cc(C(=O)N[C@H](C)CN)ccc3n(C)c12
16
E-0011246
Cn1c2ccc(OCC(N)=O)cc2c2cc(-c3ccccc3)ccc21
77.6
E-0011248
Cn1c2ccc(OCC(N)=O)cc2c2cc(-c3ccncc3)ccc21
19.6
E-0011249
Cc1c2ccncc2cc2c3cc(C(=O)NC[C@@H](C)N)ccc3n(C)c12
10.4
E-0011250
Cc1c2ccncc2cc2c3cc(C(=O)NC[C@@H](C)O)ccc3n(C)c12
42.2
E-0011251
Cc1c2ccncc2cc2c3cc(C(=O)N[C@H](C)CN(C)C)ccc3n(C)c12
28.2
E-0011252
Cc1c2ccncc2cc2c3cc(C(=O)NC[C@H](C)O)ccc3n(C)c12
39.2
E-0011253
C[C@H](N)COc1ccc2c(c1)c1nc3cnccc3nc1n2C
16.8
E-0011255
COC[C@H](C)NC(=O)c1ccc2c(c1)c1cc3cnccc3c(C)c1n2C
92.3
E-0011256
Cn1c2ccc(OCC(N)=O)cc2c2nc3cnccc3nc21
23.2
E-0011261
Cc1nc(CCC(=O)Nc2ccccn2)cc2c3cc(OC[C@H](C)N)ccc3n(C)c12
22.3
E-0011262
Cc1c2ccncc2cc2c3cc(C(=O)N[C@H](C)CO)ccc3n(C)c12
35.7
E-0011263
Cc1c2ccnc(C(=O)NCC(N)=O)c2cc2c3ccccc3n(C)c12
34.2
E-0011264
Cc1c2ccncc2cc2c3cc(C(=O)N[C@@H](C)CO)ccc3n(C)c12
41.7
E-0011265
Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3ccccc3n(C)c12
11.3
E-0011266
Cc1nc(CCCNc2ccccn2)cc2c3cc(OC[C@H](C)N)ccc3n(C)c12
44.2
E-0011271
Cc1c2ccccc2cc2c3cc(OCC4=NCCN4)ccc3n(C)c12
8.7
E-0011277
Cc1c2ccncc2cc2c3cc(C(=O)NC[C@@H](C)N(C)C)ccc3n(C)c12
12.2
E-0011279
Cc1c2ccncc2cc2c3cc(C(=O)N[C@@H](C)CN(C)C)ccc3n(C)c12
11.3
E-0011280
Cn1c2ccc(OCC(N)=O)cc2c2nc3ccccc3nc21
120.4
E-0011282
Cn1c2ccc(OCCN3CCCCC3)cc2c2nc3ccccc3nc21
17.6
E-0011283
CCN(CC)CCOc1ccc2c(c1)c1nc3cnccc3nc1n2C
10.1
E-0011285
Cc1c2ccncc2cc2c3cc(C(=O)NCC(N)=O)ccc3n(C)c12
16.9
E-0011286
Cc1c2ccncc2cc2c3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n(C)c12
17.9
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ExpansionRx-OpenADMET HLM CLint

HLM CLint dataset from the ExpansionRx-OpenADMET Blind Challenge [1] [2]. It is intended to be used through scikit-fingerprints library.

The task is to predict HLM CLint of molecules.

Characteristic Description
Tasks 1
Task type regression
Total samples 4541
Recommended split time
Recommended metric MAE

References

[1] OpenADMET team "Announcement 1: ExpansionRx-OpenADMET Blind Challenge" https://openadmet.ghost.io/expansionrx-openadmet-blind-challenge/

[2] HuggingFace Hub - ExpansionRx-OpenADMET challenge full dataset https://huggingface.co/datasets/openadmet/openadmet-expansionrx-challenge-data
Downloads last month
157
Number of rows:
4,541
Total file size:
320 kB