Datasets:
maomlab
/
FSMol

Dataset card Data Studio Files
xet
Community
SMILES
string
Y
int64
Assay_ID
string
RegressionProperty
float64
LogRegressionProperty
float64
Relation
string
CC(C)CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
1
CHEMBL3705135
654.8
6.183891
=
Cc1cc2occc2c(N2CCN(CC[C@H]3CC[C@H](NC(=O)C4CCOCC4)CC3)CC2)n1
1
CHEMBL3705135
274.6
6.561299
=
O=C(Cc1noc2ccccc12)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
1
CHEMBL3705135
1,308.9
5.883094
=
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CC1(F)F
1
CHEMBL3705135
438.3
6.358229
=
Cc1cc2c(c(N3CCN(CC[C@H]4CC[C@H](NC(=O)CC5CCOCC5)CC4)CC3)n1)CCO2
1
CHEMBL3705135
1,935
5.713319
=
CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
1
CHEMBL3705135
265
6.576754
=
COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3ncc(C)c4c3CCO4)CC2)CC1
1
CHEMBL3705135
3,564
5.448062
=
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CCCO1
1
CHEMBL3705135
1,044
5.9813
=
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1
1
CHEMBL3705135
289.2
6.538802
=
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CCC1
1
CHEMBL3705135
555
6.255707
=
O=C(CC1C[C@H](O)CO1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
1
CHEMBL3705135
926.5
6.033155
=
O=C(C[C@H]1CCCO1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
1
CHEMBL3705135
914.7
6.038721
=
O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1
1
CHEMBL3705135
240
6.619789
=
COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
1
CHEMBL3705135
1,488
5.827397
=
O=C(C[C@@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
1
CHEMBL3705135
1,124
5.949234
=
O=C(CC(F)(F)F)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
1
CHEMBL3705135
687.5
6.162727
=
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1)c1ccnc2ccccc12
1
CHEMBL3705135
461
6.336299
=
O=C(CC1COCCO1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
1
CHEMBL3705135
1,471.4
5.832269
=
N#CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
1
CHEMBL3705135
702.5
6.153354
=
CC1(O)CCC(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)CC1
1
CHEMBL3705135
475
6.323306
=
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(-n2cccn2)cc1
1
CHEMBL3705135
478
6.320572
=
O=C(CC1(O)CCC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
1
CHEMBL3705135
408.6
6.388702
=
CC#CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
1
CHEMBL3705135
425.6
6.370998
=
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1(O)CCC1
1
CHEMBL3705135
958.6
6.018363
=
Cc1cnc(N2CCN(CC[C@H]3CC[C@H](NC(=O)C4CCOCC4)CC3)CC2)c2c1OCC2
1
CHEMBL3705135
4,510
5.345823
=
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C(O)C(F)(F)F
1
CHEMBL3705135
842.6
6.074379
=
Cc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)on1
1
CHEMBL3705135
1,304.6
5.884523
=
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1
1
CHEMBL3705135
341.9
6.466101
=
CO[C@H](C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
1
CHEMBL3705135
680.5
6.167172
=
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1
1
CHEMBL3705135
998.4
6.000695
=
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(-c2ccccc2)cc1
1
CHEMBL3705135
1,132
5.946154
=
CCCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
1
CHEMBL3705135
1,143.6
5.941726
=
CCOCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
1
CHEMBL3705135
996
6.001741
=
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(-c2cccnc2)cc1
1
CHEMBL3705135
222.9
6.65189
=
O=CN[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
1
CHEMBL3705135
837.2
6.077171
=
COC(CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)OC
1
CHEMBL3705135
1,384.9
5.858582
=
CN(C)C(=O)CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
1
CHEMBL3705135
2,562.7
5.591302
=
CC[C@H](O)CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
1
CHEMBL3705135
887.4
6.051881
=
COCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
1
CHEMBL3705135
1,158
5.936291
=
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1
1
CHEMBL3705135
481.2
6.317674
=
Cc1nc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCN(c5nccc6c5CCO6)CC4)CC3)c2)no1
1
CHEMBL3705135
2,147
5.668168
=
COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3ncc(C)c4occc34)CC2)CC1
1
CHEMBL3705135
2,471
5.607127
=
CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3ncc(C)c4c3CCO4)CC2)CC1
1
CHEMBL3705135
2,308
5.636764
=
COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nc(C)cc4occc34)CC2)CC1
1
CHEMBL3705135
429.7
6.366835
=
CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
1
CHEMBL3705135
163
6.787812
=
CO[C@@H]1CC[C@@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5occc45)CC3)CC2)C1
1
CHEMBL3705135
802
6.095826
=
O=C(CC1CCOCC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
1
CHEMBL3705135
144
6.841638
=
O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(-n2cccc2)cc1
1
CHEMBL3705135
163.3
6.787014
=
O=C(CC1COC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
1
CHEMBL3705135
754.6
6.122283
=
COCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
1
CHEMBL3705135
1,545.4
5.810959
=
CC1(O)CCC(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)CC1
1
CHEMBL3705135
506.5
6.295421
=
CS(=O)(=O)c1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)s1
1
CHEMBL3705135
516
6.28735
=
CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
1
CHEMBL3705135
486
6.313364
=
CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
1
CHEMBL3705135
322.5
6.49147
=
COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
1
CHEMBL3705135
305
6.5157
=
CC(C)(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
1
CHEMBL3705135
523.9
6.280752
=
CCS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
1
CHEMBL3705135
217
6.66354
=