text
stringlengths 11
251
| label
float64 -1.5
4.5
|
|---|---|
CNC1=Nc2ncccc2C(=NC1c3cccs3)c4cccs4
| 2.63 |
Clc1ccc2NC(=O)CN(C(c3ccccc3)c2c1)C(=O)c4occc4
| 3 |
CC(C)CNc1nc(nc(NC2CCS(=O)(=O)C2)c1N)C#N
| 2.3 |
Cn1cc(nc1c2c3C(=O)N(CC#C)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N
| 3.4 |
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4cc(F)ccn34)N5CCN(CC5)C(=O)C
| 3.7 |
O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncn5)cc3
| 1.78 |
CN(C)CCNC(=O)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1
| 2.29 |
Cc1cc(c(S)cc1Cl)S(=O)(=O)Nc2nc(Nc3ccc(Cl)cc3)n[nH]2
| 2.09 |
CCCCC[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3
| 1.69 |
CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4ccc(Cl)cc4
| 2.32 |
CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c5ccc6OCOc6c5)C1=O
| 2.6 |
CCC(CC)NC(=O)c1cnn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccn3
| 0.27 |
O=C(CC12CC3CC(CC(C3)C1)C2)Nc4cccc5ncccc45
| 3.83 |
O=C1C(=O)c2cccnc2c3ccccc13
| 1.88 |
COc1ccccc1OCC(O)CO
| 0.24 |
CCc1cccc2c3CCOC(CC)(CC(=O)O)c3[nH]c12
| 0.49 |
CS(=O)(=O)c1ccc(cc1)[C@H](CC2CCCC2)C(=O)Nc3nccs3
| 3.88 |
CN1CC(c2ccccc2)c3cccc(N)c3C1
| 2.08 |
CCc1c(cnn1c2ccc(cc2)C(=O)O)C(=O)NC3C4CC5CC(CC3C5)C4
| 0.9 |
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
| 2.12 |
NC1(Cc2ccc(Cl)cc2)CCN(CC1)c3ncnc4[nH]ccc34
| 2.72 |
CC(C)CCCC(C)\N=C\1/C=CN(Cc2ccccc2)c3cc(Cl)ccc13
| 1.58 |
CC1=CC(=O)Oc2c3CCCNc3c(C)cc12
| 2.9 |
CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cncn6C)c3C1=O
| 2.69 |
NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(F)cc4
| 2.01 |
Cc1c(Sc2ccc(Cl)cc2)c3cccc(Cl)c3n1CC(=O)O
| 2 |
OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3
| 2.68 |
COc1cc(F)ccc1c2cncc(CNC[C@@H]3CCCO3)n2
| 2 |
Nc1ncnc2nc(cc(c3cccc(Br)c3)c12)c4ccc(nc4)N5CCOCC5
| 3.2 |
CC1=CN(Cc2ccccc2)C(=O)NC1=O
| 1.19 |
CCCCCC1=CC(=O)NC(=N1)N
| 1.62 |
C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c2cccc(CN3CCOCC3)c2)c4ccccc4)C(C)(C)C
| 0.29 |
Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4cocc4)C3=O
| 0.6 |
CC(C)c1nnc2ccc(cn12)c3ocnc3c4cc(F)ccc4F
| 2.44 |
CC(=O)N1CCN(CC1)c2ccc(OCC3COC(Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2
| 3.7 |
CC1=CN([C@H]2CCCN(Cc3cccc(Oc4cccc(Br)c4)c3)C2)C(=O)NC1=O
| 3.68 |
COc1cc(ccc1Nc2ncc(Cl)c(Oc3cccc(NC(=O)C=C)c3)n2)N4CCN(C)CC4
| 3.9 |
CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(F)ccc34)cc2OC)cn1
| 3.93 |
COc1cc(F)ccc1c2cncc(CNC(=O)C3CC3)c2
| 2.9 |
O=C(NCC#N)c1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2
| 2.37 |
CC(C)OC(=O)N1CCC(CC1)Oc2ncnc(Oc3cccnc3C)c2C
| 3.8 |
Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12
| 3.4 |
CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C(F)(F)F)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C
| 3.39 |
Cc1cc(N)n(n1)c2ccccc2
| 1.25 |
Cn1cc(nc1c2c3C(=O)N(CC=C)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N
| 3.92 |
OC(=O)C[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4cc(F)ccc4[nH]3
| 1.26 |
NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl
| -0.09 |
CC(=O)N1CCN(CC(O)COc2ccc(Br)cc2)CC1
| 1.6 |
Clc1ccc(cc1Cl)C2=CSC3=NCCN23
| 1.54 |
O=S(=O)(NCC(N1CCCCCC1)c2ccccc2)c3ccc(cc3)C#N
| 2.86 |
O=C1C=CN=C2C=C(C=CN12)C#Cc3ccccc3
| 2.9 |
COc1ncc2N=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1
| -0.14 |
CC(C)N(C(C)C)C(=O)C(C(CNC(=O)NCc1ccccc1F)c2ccccc2)c3cccnc3
| 4.2 |
Cc1sc(CN2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4
| 2.55 |
Cc1cc(CCCOc2c(C)cc(cc2C)c3noc(n3)C(F)(F)F)on1
| 3.63 |
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F
| 2.12 |
COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN6CCCCC6
| 3.35 |
NC(=O)c1cncc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)n1
| 1.1 |
COc1cc2c(Nc3cccc(Cl)c3Cl)c(cnc2cc1NCCN(C)C)C(=O)N
| 3.41 |
CN1C(C(=O)Nc2ncc(C)s2)C(=O)c3ccccc3S1(=O)=O
| 0.3 |
CC1=CN([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)C(=O)NC1=O
| -0.55 |
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C)cc(O)c4c3C2=O
| 1.19 |
COc1ccc2c(C)cc(N[C@H]3CC[C@@H](C3)NCc4cn(C)c5ccccc45)nc2c1
| 2.53 |
Cc1ccn2c(c(C)nc2c1)c3ccnc(N)n3
| 2.39 |
Cc1cc2NC(=O)C(=CC(=O)c2cc1C)O
| 1.99 |
COc1cc(N2CCCN(C)CC2)c3NC(=CC(=O)c3c1)C(=O)Nc4ccc(cc4)N5CCOCC5
| 2.1 |
CC(C)(c1cc(nc(n1)c2cccc3[nH]ccc23)N4CCOCC4)S(=O)(=O)C
| 2.65 |
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC
| 2.6 |
CC[C@H](NC(=O)c1c(CC[S+](C)[O-])c(nc2ccccc12)c3ccccc3)c4ccccc4
| 3.15 |
CCS(=O)(=O)c1ccc(c(C)c1)c2cc(Cl)ccc2OCC(=O)O
| -0.65 |
Fc1ccccc1Nc2oc(nn2)C(=O)Nc3ccc(cc3)N4CCOCC4
| 3.05 |
Nc1ccc2c(c1)C(=O)C(=O)c3cc(N)ccc23
| 1.72 |
COC(=O)N1CCOc2cc(COc3ccccc3)cnc12
| 2.5 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)c3ccccc3)C(=O)C(F)(F)F
| 2.26 |
N[C@@H]1CCCN(C1)c2c(Cl)cccc2\C=C\3/SC(=O)NC3=O
| 1.97 |
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3cccs3)c4ccccc4
| 3.56 |
CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)O)c5nc6ccccc6n5C
| 2.21 |
FC(F)(F)c1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)N3CCN(CC3)c4ccncc4Cl
| 3.54 |
OCC(CO)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3
| 3.56 |
Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N
| 3.4 |
CS(=O)(=O)c1ccc(c[n+]1[O-])C(=O)Nc2ccc(F)cc2
| 0.84 |
Nc1nccc(n1)n2ccc3ccccc23
| 2.71 |
CCN(C1CCN(CCC(N2CCC(CC2)C(=O)C)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C
| 0.9 |
CCN(CC)C(=O)c1ccc(cc1)[C@@H](N2CCN(Cc3ccc(F)cc3)CC2)c4cccc(NC(=O)C5CC5)c4
| 3.99 |
CC(C)Cc1ccc(cc1)C(C)C(=O)NS(=O)(=O)C
| 0.78 |
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)C=Nc13
| 3.1 |
CC1=CN([C@H]2CCCN(C2)[C@@H](CC(C)(C)C)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C(=O)NC1=O
| 1.12 |
CC(C)(NC(=O)c1sccc1Oc2ccc(F)cc2[N+](=O)[O-])C#C
| 3 |
Nc1nc2nc(cc(n2n1)C(F)(F)F)c3cccs3
| 2.01 |
Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c2nc3ccccc3[nH]2
| 2.7 |
NC1=CC2=NNC(=O)N2c3cc(ccc13)c4cccs4
| 3.26 |
Nc1nc2ccc(cc2[nH]1)C(=O)c3ccccc3
| 2.29 |
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F
| -1.5 |
CN1C=C(C(=O)c2c(O)cc(O)cc12)c3ccc(O)cc3
| 2.2 |
CC(C)Oc1ccc2C(=O)C(=COc2c1)c3ccccc3
| 4.07 |
NC(=O)N(c1ccc(C(=O)N)c(n1)c2ccc(F)cc2F)c3c(F)cccc3F
| 1.6 |
CCCNC(=O)c1nnc2c(cccc2c1N)c3cc(C)ccc3OC
| 3.99 |
CNC(=O)c1ccc(CN2CCC(CC2)c3ccc(cc3)C(=O)Nc4ccccc4N)cc1
| 1.99 |
CC[C@H]1[C@@H](Cc2cncn2C)COC1=O
| -0.37 |
NC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccc[nH]4
| 2.3 |
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