SMILES
stringlengths 11
267
| label
float64 -1.5
4.5
|
|---|---|
Nc1ccc2ncccc2c1
| 1.33
|
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCN(CCc3ccccc3)C2
| 1.65
|
Cc1c(Sc2ccc(Cl)cc2)c3c(Cl)nccc3n1CC(=O)O
| 0.92
|
Brc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1
| 1.42
|
CC(C)N1CCN(Cc2cnc(c(Cl)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1
| 1.68
|
CC(C)CNc1nc(nc(N2CCNCC2)c1N)C#N
| 0.7
|
C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO
| 2.03
|
O[C@H](CNC(=O)N1C(=O)Nc2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4
| 4.46
|
Cc1c(Oc2ccc(Cl)cc2)c3cc(ccc3n1CC(=O)O)C(F)(F)F
| 2.28
|
CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)S(=O)(=O)C)C(F)(F)F)C(=O)NC3(CC3)C#N
| 2.9
|
CN(C)CCCN1c2ccccc2CCc3ccccc13
| 2.49
|
CN1CCOc2cc(COC3CCCCC3)cnc12
| 3.1
|
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)CN3CCOCC3)C(=O)C(F)(F)F
| 2
|
COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
| 2.61
|
COc1ccccc1Nc2cc(Oc3cc(C)c(C)nc3c4ccccn4)ccn2
| 3.37
|
Fc1cc(C(=O)Nc2cccc(c2)c3nnn[nH]3)c4nc[nH]c4c1
| 0.29
|
Clc1cccc(c1)N2CCN(CCCN3N=C4C=CC=CN4C3=O)CC2
| 2.67
|
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CC[C@@H](O)C4
| 2.74
|
CC(=O)c1ncccc1NC(=O)[C@@H]2CC[C@H](CC2)N3C(=O)[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O
| 3.01
|
CC(=O)Nc1ccc2nc(cc(O)c2c1)c3cccc(F)c3
| 2.41
|
COc1ccc2nc(N[C@H]3CCC[C@@H](C3)NCc4ccsc4)cc(C)c2c1
| 2.41
|
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4c(F)cccn34)N5CCN(CC5)C(=O)C
| 3.5
|
CC(C)NCC(O)COc1ccccc1OCC=C
| 0.2
|
COc1ccc2N=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1
| 0.83
|
O=C(N1CCCCC1)c2scc3CCCCc23
| 3.16
|
NC(=O)Nc1sc(cc1C(=O)N)c2ccc(OCCN3CCCCC3)cc2
| 1.2
|
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2cccs2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F
| 2.02
|
CS(=O)(=O)c1ccc2nc(sc2c1)N3CCN(CC3)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N
| 1.49
|
Oc1ccc(cc1)C2CNCCc3c(Cl)c(O)c(O)cc23
| 0.87
|
CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1
| 3.13
|
CCS(=O)(=O)c1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1
| -0.11
|
COc1ccc(OC)c(c1)c2cccc3c(N)c(nnc23)C(=O)NC(C)C
| 3.65
|
O=C1C=C(Oc2c1cccc2c3cccc(c3)c4ccsc4)N5CCOCC5
| 4.2
|
CC(C)(C)c1cc2nc3C(=O)N(Cc4ccccc4)Cc3c(O)n2n1
| 1.9
|
CC(C)n1c(C)ncc1c2ccnc(Nc3ccccc3)n2
| 3.58
|
[O-]c1c2c(nn1c3ccc(Cl)cc3)c4ccccc4c[n+]2Cc5ccccc5
| 4.5
|
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCc4oc5ccccc5c4C3
| 3.01
|
COc1ccc(CNC(=O)Nc2ncc(s2)[N+](=O)[O-])cc1
| 2.9
|
Oc1cc(O)c2C(=O)C(=COc2c1)c3ccc(O)c(O)c3
| 2.45
|
CO[C@@H]1CC[C@@]2(CC1)Cc3ccc(cc3C24N=C(C)C(=N4)N)c5cncc(Br)c5
| 3.4
|
O[C@@H](CNCCc1cccc(CN2CCCC2)c1)c3ccc(O)c4NC(=O)Sc34
| -0.28
|
COc1ccc(cc1)C2=C(C)c3ccc(OC)cc3OC2=O
| 3.31
|
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)\[C@H](C)[C@@H](O)[C@]1(C)O
| 1.8
|
COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1OC
| 2.95
|
CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3ccncc3)cn2
| 3.4
|
CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2F)nc3nc(N)sc13
| 4.5
|
CNC(=O)[C@H]1CCCN1Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC
| 3.65
|
CCn1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c2ccc(C)cc2
| 0.95
|
Cc1ccc(O)c(O)c1
| 1.37
|
CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O)cc15)[C@@](O)(CC)C(=O)OC4
| 1.6
|
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN4CCCCC4
| 4.1
|
Nc1n[nH]cc1c2cc(ccc2Oc3cc(F)c(cc3Cl)S(=O)(=O)Nc4cscn4)C(F)(F)F
| 2.65
|
Fc1ccc(cc1C#N)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3
| 2.71
|
CC(=O)Nc1ccc2ccn(c3cc(NC4COC4)n5ncc(C#N)c5n3)c2c1
| 2.24
|
CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
| 2.42
|
COc1ccc(cc1)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3
| 3.13
|
Cc1ncc(CO)c(CO)c1O
| -0.58
|
NC(=O)Nc1sc(cc1C(=O)N)c2ccc(CNC3CCCC3)cc2
| 1.22
|
CCCSc1nc2ccc(NC(=O)CCC(=O)O)cc2s1
| 0.5
|
CS(=O)(=O)Nc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1
| 1.34
|
Cc1cccc(c1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4
| 1.84
|
C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)c4ccc5c(C)nnc(C)c5c4
| 1.93
|
CC(=O)Nc1ccc2CCN(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1
| 3.3
|
Fc1cc(F)cc(c1)c2cc(on2)N(CCCN3CCCCCC3)Cc4ccc5OCOc5c4
| 3.84
|
COc1ccc2nc(C)cc(N3CC(CNC(=O)C4CC4)OC3=O)c2c1
| 1.55
|
CC(C)c1ccccc1Nc2nc(SCc3cccs3)n[nH]2
| 4.21
|
Nc1nc2ccc(F)cc2s1
| 2.2
|
COc1cc(N2CC[C@H](C2)N(C)C)c3NC(=CC(=O)c3c1)C(=O)Nc4ccc(cc4)N5CCOCC5
| 2.7
|
Oc1ccc(cc1)S(=O)(=O)Nc2nccs2
| 0.36
|
Clc1cccc(Nc2ncnc3ccccc23)c1
| 3.9
|
O=C(N1CCCC1)c2ccc(cc2)C(=C3CCN(Cc4cscn4)CC3)c5cccc6cccnc56
| 2.75
|
NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(F)c(Cl)c4
| 2.94
|
O=C(NC1CCCC1)C(N(Cc2occc2)C(=O)c3ccc([nH]3)c4ccccc4)c5ccncc5
| 4.36
|
CN1C(=N)N(CC(=O)c2ccc(Cl)cc2)c3ccccc13
| 1.63
|
CN1CCN(CC1)C(=O)c2cc3cc(Br)ccc3[nH]2
| 2.79
|
COc1cccc(c1)C(=O)N2CCC(CC2)N3C(=O)Nc4ccccc34
| 2.65
|
CCCS(=O)(=O)N1CCCC(C1)C(=O)N2CCC(Cc3ccccc3)CC2
| 3.44
|
COC1(CCOCC1)c2ccc(NC(=O)C3=CC(=O)c4cc(F)cc(c4O3)c5c(C)nn(C)c5C)cn2
| 2.98
|
CNC(=O)c1ccc(CCC(COc2ccc(cc2)c3cccc(c3)[N+](=O)[O-])N4C(=O)CSC4=O)cc1
| 3.5
|
CN1CCCC1c2cccnc2
| 0.5
|
Oc1nc2cc(Cl)cc(Cl)c2c(O)c1c3ccccc3
| 1.6
|
CN(C)c1cccc2c(cccc12)S(=O)(=O)Nc3cnccn3
| 0.9
|
Oc1ccc(cc1)C2CC(=O)c3ccc(O)cc3O2
| 2.4
|
NCc1nc2ccccc2[nH]1
| 0.4
|
OC(=O)c1cc(nc2ccc(F)cc12)c3ccncc3
| -0.8
|
Nc1nccc(n1)c2ccccc2
| 2
|
OCCN1CC=CC[C@@H](C1)c2ccc(Cl)c(Cl)c2
| 2.37
|
CN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCCCC4)n1)c5cc(CO)ccc5C
| 4.2
|
Oc1ccc(cc1)c2cnc3ccccc3n2
| 3.3
|
COc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N
| 2.4
|
CC(CCc1cccc(OCc2ccc3ccccc3n2)c1)CC(=O)O
| 2.4
|
FC(F)(F)Oc1ccc(CNC(=O)C2N(CC3CC(F)(F)C3)C(=O)c4ccccc24)cc1
| 3.9
|
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N(C)C
| 2.9
|
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2C[C@@H]3CC[C@H]2N(CCc4ccccc4)C3
| 1.64
|
FC(F)(F)c1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N
| 4.2
|
CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc3c(CC)noc13
| 3.92
|
OC(=O)c1cc(ccc1O)c2ccc(F)cc2F
| 0.59
|
CCOc1ccc(Oc2ccc(cc2)S(=O)(=O)NC(=O)c3cccc(c3)c4ccc(Cl)c(Cl)c4)cc1
| 2.94
|
OC1=CC=Cc2cc(O)c(O)c(O)c2C1=O
| 2.03
|
CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4cc(F)cc(Cl)c4)c3)C(=O)NC1=O
| 2.35
|
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