text
stringlengths 11
251
| label
float64 -1.5
4.5
|
|---|---|
CC(C)[C@H](N)C(=O)OCCOCn1cnc2C(=O)N=C(N)Nc12
| -1.3 |
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(CCc3ccccc3)C2
| 1.65 |
CNc1c(Br)cnc2[nH]c(nc12)c3ccc(cc3)S(=O)(=O)C
| 2.88 |
Clc1ccc(CN2C[C@@H]3C[C@H]2CN3)cc1C(=O)NCC45CC6CC(CC(C6)C4)C5
| 1.45 |
Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl
| 1.86 |
CC(C)NC[C@H](O)COc1cccc2ccccc12
| 0.99 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)Cc3ccccc3C(=O)O)C(=O)C(F)(F)F
| 1.14 |
CCN(CC)c1ccc2C=C(C(=O)C)C(=O)Oc2c1
| 2 |
CN(c1ccccc1)c2ccnc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)n2
| 3.47 |
Nc1ncnc2c1ncn2[C@@H]3O[C@H](CSCCCNC(=O)NCc4ccccc4)[C@@H](O)[C@H]3O
| 0.9 |
Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]56[C@@H](Oc1c25)c7[nH]c8ccccc8c7C[C@@]36O
| 2.7 |
CNC(=O)c1cnn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3
| -0.54 |
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3c[nH]c4ncccc34)c2C(=O)N5C[C@H](O)CO5
| 2.04 |
CNC(=O)Nc1nc2ccc(cn2n1)c3cncc(c3)S(=O)(=O)NC(C)(C)C
| 1.58 |
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CCO)CC5
| 3.2 |
NC1(CCC1)c2ccc(cc2)N3C(=O)c4ccccc4N=C3c5ccccc5
| 1.6 |
CC(=O)c1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1
| 0.37 |
CCN(CC)CCOC(=O)c1ccc(N)cc1
| 0 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)S(=O)(=O)CC4CCCO4)n2
| 2.82 |
CC1(O)CN(C1)S(=O)(=O)c2ccc3C(=CNC(=O)c3c2)C(=O)NC[C@@H](O)CN4CCC(CC4)Oc5ccc(Cl)c(Cl)c5
| 2.54 |
NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
| 0.97 |
O=C1C(=O)c2ccccc2c3ccccc13
| 2.6 |
CC1(C)CCC(=C(CN2CCN(CC2)c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc6ccccc6)c(c4)S(=O)(=O)C(F)(F)F)C1)c7ccc(Cl)cc7
| 0.64 |
Fc1ccc(cc1)n2cc(C3CCNCC3)c4cc(Cl)ccc24
| 2.4 |
CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ccoc34)n2)c1
| 3.52 |
COC(=O)NC1=CN=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C1=O)c2ccc(F)cc2
| 1.82 |
CCCCNc1nc(N)c2NC(=O)N(Cc3ccc(OCCN(C)C)nc3)c2n1
| 1.9 |
CC(N)C(=O)Nc1c(C)cccc1C
| -0.15 |
NC1CCN(CC1)c2nccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2Cl
| 1.19 |
Cc1ccc(OC(=O)N2CCN3CCC2CC3)cc1
| 1.02 |
CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc4ccccc24)c(O)c1
| 0.77 |
CN1CCOc2nc(ccc12)C#Cc3ccccc3
| 3.8 |
CCOC(=O)CN(c1ccccc1C)S(=O)(=O)c2ccc(Cl)cc2
| 4.03 |
N#Cc1ccc(Nc2nccc(NC3CC3)n2)cc1
| 3.01 |
C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)C(=O)OCC(F)F
| 2.3 |
CN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCCC4)n1)c5cc(CO)ccc5C
| 3.8 |
Cn1nc(cc1NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C
| 3.97 |
CC1Nc2cc(Cl)c(cc2C(=O)N1c3ccccc3C)S(=O)(=O)N
| 1.64 |
Cn1cnc(c2ccccc2)c1C#Cc3ccnc(N)n3
| 2.94 |
CNC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c(Br)[nH]1
| 3.1 |
CN1CC(C1)n2nccc2c3cc(Cl)ccc3Oc4cc(F)c(cc4F)S(=O)(=O)Nc5ncns5
| 1 |
CCN(C1CCN(CCC(c2ccccc2)c3ccc(NC(=O)C)cc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C
| 2.09 |
Cc1ccc(cc1)S(=O)(=O)c2ccccc2
| 2.74 |
CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(F)cc4
| 2.4 |
COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1NCCN4CCCCC4
| 2.52 |
CC(NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3)C(C)(C)C
| 1.21 |
Cc1ccc2c(c1)c(Sc3ccc(Cl)cc3)c(C)n2CC(=O)O
| 2.18 |
Clc1cccc(NC(=O)c2ccccn2)c1
| 3.4 |
CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@@H]3CC[C@@H](C)CC3)C1=O
| 1.73 |
Clc1ccc(cc1)c2oc(cc2)C(=O)N(Cc3ccccn3)c4ccc(cc4)N5CCNCC5
| 3 |
CC(C)N1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cncn6C)c3C1=O
| 4.02 |
OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1
| 3.6 |
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc5ncccc5s4
| 1.4 |
Nc1ccccc1NC(=O)c2ccc(cc2)c3nccs3
| 2.3 |
CCN1CCOc2cc(COc3ccccc3)cnc12
| 3.7 |
Nc1ncc([nH]1)c2ccc(F)cc2
| 1.39 |
Clc1cc(Nc2ncnc3[nH]nc(OCCN4CCCC4)c23)ccc1OCc5ccccn5
| 2.87 |
COc1ccc(cc1)c2ccnc(N)n2
| 2.08 |
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCc4[nH]c5ccccc5c4C3
| 2.66 |
NC(=O)NC(=O)C(Nc1ccc2CCCc2c1)c3ccccc3
| 3.3 |
COc1cc2nnc(C(=O)N)c(Nc3cccc(Cl)c3F)c2cc1N4CCN(C)CC4
| 2.35 |
CS(=O)(=O)Cc1cc(nc(n1)c2cccc(CO)c2)N3CCOCC3
| 1 |
Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4c(cccc34)C#N
| 0.52 |
CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1
| 3.24 |
CCOc1ccc2nc(N)sc2c1
| 2.4 |
N(c1ccccc1)c2ccnc3ccccc23
| 2.78 |
C[C@]12N[C@H](Cc3ccccc13)c4ccccc24
| 1.6 |
COc1cc(ccc1Cn2ccc3ccc(cc23)C(=O)NCC4CCCC4)C(=O)NS(=O)(=O)c5ccccc5
| 1.93 |
NC1=NN(CC1)c2cccc(c2)C(F)(F)F
| 2.55 |
O[C@@H](CNCCCOCCNCCc1cccc(Cl)c1)c2ccc(O)c3NC(=O)Sc23
| -0.03 |
Cc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)c3ccc(Cl)cc3
| 3.79 |
c1ccc(nc1)c2nc3ccccc3[nH]2
| 2.5 |
CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4cccnc4
| 3.65 |
OC(=O)CO[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3
| 1.38 |
COc1cc(CCc2cc(Nc3ccnc(NCc4ccccn4)n3)n[nH]2)cc(OC)c1
| 3.5 |
[O-][N+](=O)c1cc(ccc1NCCSc2ccccc2)S(=O)(=O)NC(=O)c3ccc(cc3)N4CCNCC4
| -0.04 |
Nc1cc(nc2ccc(Nc3cc(nc(N)n3)c4ccc(cc4)C(F)(F)F)cc12)c5ccc(F)cc5
| 1.54 |
Fc1cnc(NC(=O)[C@H](CC2CCOCC2)c3ccc(cc3)S(=O)(=O)C4CC4)s1
| 3.19 |
NC(=N)SCc1ccc(Cl)c(Cl)c1
| 1.28 |
N#Cc1ccc(cc1)C(c2ccc(cc2)C#N)n3cncn3
| 1.7 |
Cc1ccc(COC(=O)N2CCC(CNc3ncccn3)CC2)cc1
| 3.6 |
COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccccc2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O
| 1.5 |
Oc1ncc(NCc2ccccc2)c(O)n1
| 0.82 |
COc1cc(ccc1Nc2ccccc2C(=O)O)c3ccc(Nc4ccccc4C(=O)O)c(OC)c3
| 1.8 |
Nc1ccccc1NC(=O)c2ccc(cc2)c3ncccc3C#N
| 1.58 |
CN(C)CC1CCn2c(C1)c(C3=C(C(=O)NC3=O)c4cn(C)c5ccccc45)c6ccccc26
| 2.88 |
COc1ccc2cc(CCC(=O)C)ccc2c1
| 3.06 |
C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)c4ccc5c(C)noc5c4
| 2.67 |
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCN(Cc3ccccc3)C2
| 1.49 |
Oc1ccc(NC(=O)c2ccc(O)cc2)cc1
| 1.5 |
COC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)c2cccc3ccccc23
| 3.58 |
COc1cc(ccc1Nc2ncc3N(C)C(=O)CCN(C4CCCCC4)c3n2)C(=O)NC5CCN(C)CC5
| 2.87 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)N)n2
| 2.39 |
Cc1ccc(OCC(=O)O)c(c1)n2nc3ccccc3n2
| -0.84 |
C[C@@H]1CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc5)C(=O)N1
| 3.6 |
CC1=C(Cc2ccccc2)C(=O)n3nc(NCc4ccc(Cl)cc4)nc3N1
| 3.7 |
N(c1ccccc1)c2ccccc2
| 3.2 |
CSCCC(NC(=O)c1ccccc1)c2nc3ccccc3n2Cc4ccc(cc4)C#N
| 4.24 |
C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)C(=O)OC(C)(C)C
| 3.33 |
Oc1cccc2ccccc12
| 2.5 |
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