text
stringlengths 11
251
| label
float64 -1.5
4.5
|
|---|---|
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]12
| 1.07 |
CC1=CN([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(c4)C(F)(F)F)c3)C2)C(=O)NC1=O
| -0.38 |
COc1cc(O)cc2OC=C(C(=O)c12)c3ccc(O)cc3
| 2 |
O=C(C1CCCCC1)N2CC3N(CCc4ccccc34)C(=O)C2
| 2.43 |
Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(c5ccc(O)c(F)c5)c6c(N)ncnc46
| 3.55 |
C[C@H](NC(=O)c1c(C)nn(C2CCOC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C
| 0.78 |
Fc1ccc(SC2=NN3C=NC(=O)C(=C3C=C2)c4c(Cl)cccc4Cl)c(F)c1
| 2.74 |
CC(C(=O)O)n1c(C)c(Sc2ccc(Cl)cc2)c3cc(Cl)ccc13
| 3.56 |
NC(=O)c1sc(cc1N)c2ccccc2
| 2.33 |
Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4cc(Cl)ccc34
| 1.59 |
COc1ccc2ncc(F)c(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1
| 1.46 |
O=C1CCOc2nc(CCc3ccccc3)ccc12
| 2.5 |
Clc1ccc2OC(=O)Nc2c1
| 2.16 |
CC(C)C(=O)NCCNCC(O)COc1ccc(O)cc1
| -0.15 |
OC(=O)COc1ccc(cc1CN2CCN(CC2)S(=O)(=O)c3ccccc3)C(F)(F)F
| 0.4 |
CSCCC(NC(=O)c1sccc1Cl)c2nc3ccccc3[nH]2
| 3.69 |
[O-][N+](=O)c1cccc(c1)C(=O)Nc2nc3ccccc3n2CCN4CCOCC4
| 3.3 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2cccnc2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F
| 3.05 |
COc1ccc2nccc([C@H](O)C3CC4CCN3CC4C=C)c2c1
| 2.16 |
N#CC[C@H](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34
| 2.55 |
O=C1COC2(CCN(CC2)S(=O)(=O)c3ccc(cc3)c4ccc5cnccc5c4)CN1C6CC6
| 3.32 |
COc1ccc(cc1)c2cc(Nc3ccn(C)n3)n4ncc(C#N)c4n2
| 2.97 |
Oc1ccc2nc(sc2c1)c3ccccc3
| 3.99 |
NS(=O)(=O)c1nc2ccccc2s1
| 1.35 |
CS(=O)(=O)c1ccc(c(Cl)c1)c2cc(Cl)ccc2OCC(=O)O
| -0.75 |
OC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n2nnc3c(N[C@@H]4C[C@H]4c5ccc(F)c(F)c5)nc(SCCC(F)(F)F)nc23
| 3.99 |
NC(=O)c1ccccc1OCc2ccccc2
| 2.5 |
CC1CC(=O)Nc2ccccc2N1
| 0.56 |
NC(=O)N1c2ccccc2CC(=O)c3ccccc13
| 1.28 |
Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(cc3)c4ccccc4)C2
| 4 |
COc1ccc(cc1OC)C2=COc3cc(O)cc(O)c3C2=O
| 2.8 |
O=C1CCOc2nc(ccc12)C#CC3CCCC3
| 3 |
CN1CCN2C(C1)c3ccccc3Cc4cccnc24
| 2.82 |
COc1ccccc1c2nnc(N)[nH]2
| 0.91 |
COc1ccc(cc1OC)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N
| 1.4 |
CCN(C1CCN(CCC(c2ccccc2)c3ccc(NS(=O)(=O)C)cc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C
| 1.84 |
CC[C@H](NC(=O)c1c([S+]([O-])C(C)C)c(nc2ccccc12)c3ccccc3)c4ccccc4
| 3.81 |
C[C@]1(CCCN1c2nc(Nc3cc([nH]n3)C4CC4)c5cccn5n2)C(=O)Nc6ccc(F)nc6
| 3.16 |
CC1CN(C(=O)c2ccccc2)c3ccccc3NC1=O
| 1.73 |
O[C@@H](CNCCCSCCNCCc1cccc(Cl)c1Cl)c2ccc(O)c3NC(=O)Sc23
| 1.74 |
CC(C)C(=O)Nc1nc(cc2ccccc12)c3ccccn3
| 2.7 |
Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3
| 1.16 |
C[C@@](O)(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)NCC=C)C(F)(F)F
| 3.07 |
COc1ccc(cc1)C(=O)NCc2cn(nn2)c3cc(C)nc4ccc(OC)cc34
| 3.5 |
Oc1ccc(CCNCCCS(=O)(=O)NCCOCCc2cccc(Cl)c2)c3sc(O)nc13
| 1.92 |
NC12CC3CC(CC(C3)C1)C2
| -0.98 |
CNC(=O)c1cc(c2nc(cc(n2)C3(CC3)S(=O)(=O)C)N4CCOCC4)c5cc[nH]c5c1
| 1.7 |
O=C1Nc2ccccc2C(=O)C=C1
| 1.02 |
CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3oc(C)cc3
| 2.32 |
Fc1ccc(CN2CCN(CC2)C3=Nn4c(CC3)nnc4C(F)(F)F)cc1
| 2.8 |
Clc1ccc(cc1)C2(CCCC2)C(=O)Nc3oc(nn3)C(=O)Nc4ccc(cc4)N5CCOCC5
| 3.72 |
CC[C@H](NC(=O)c1c(CN(C)C)c(nc2ccccc12)c3ccccc3)c4ccccc4
| 4.18 |
CCOC(=O)Nc1cccc(c1)[C@H](N2CCN(Cc3nc[nH]c3C)CC2)c4ccc(cc4)C(=O)N(C)CC
| 2.32 |
Nc1nc(cs1)c2ccccc2
| 2.43 |
COc1ccnc(CCc2nc3cc(Br)cnc3[nH]2)c1
| 2.92 |
Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl
| 1.38 |
CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4ncccc4[nH]3)c(C)c2c1
| 4.23 |
CCOC(=O)C(CCc1ccccc1)NC2CCc3ccccc3N(CC(=O)O)C2=O
| -0.2 |
COc1ccc(Cl)c(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1
| 2 |
CS(=O)(=O)C1(CC1)c2cc(nc(n2)c3cccc(N)c3)N4CCOCC4
| 1.35 |
Nc1ncc(nc1C(=O)Nc2cccnc2)c3ccc(cc3)S(=O)(=O)N4CCOCC4
| 2.83 |
CS(=O)(=O)NCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4
| 2.1 |
CN1CCN(CC1)c2ccc(NC(=O)c3oc(Nc4ccccc4F)nn3)cn2
| 2.36 |
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2cc(Br)ccc12)c3ccccc3)c4ccccc4
| 3.18 |
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4c(F)cc(F)cn34)N5CCN(CC5)C(=O)C
| 3.2 |
COc1cc(N2CCN(C)CC2)c3nc(cc(N(C)C)c3c1)C(=O)Nc4ccc(cc4)N5CCOCC5
| 3.3 |
CC1N(C(=O)c2ccccc2)c3ccccc3NC1=O
| 2.11 |
CC(C)N1CCN(Cc2oc(nc2)c3cc(cc4[nH]ncc34)c5cccc6[nH]ccc56)CC1
| 3.49 |
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)NC(=O)OCC(F)(F)F)C(=O)C(F)(F)F
| 2.37 |
CCOc1cc2nccc(Oc3cnc(CC(=O)Nc4n[nH]c(CC)c4C)c(OC)c3)c2cc1OC
| 3.29 |
CCNc1nc(Nc2ccccc2)nc(n1)C#N
| 3.11 |
O=C1CCOc2nc(\C=C\c3ccccc3)ccc12
| 3.2 |
COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN6CCCC6
| 2.7 |
NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F
| 1.78 |
C(CNCc1ccccc1)NCc2ccccc2
| 0.73 |
CNCC[C@@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2
| 1.96 |
Cc1cc(Oc2ccc3OCOc3c2)nc(Oc4ccc(cc4)n5ccnc5)n1
| 3.47 |
CS(=O)(=O)Cc1cc(nc(n1)c2cnc3[nH]ccc3c2)N4CCOCC4
| 1.92 |
OC(=O)C[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3
| 2.53 |
Cc1ccc(cc1NC(=O)c2cnn(c2N)c3ccccc3F)C(=O)Nc4ccon4
| 2.6 |
CN1CCN(CC1)c2cc(F)cc3C(=O)C=C(Nc23)C(=O)Nc4ccc(cc4)N5CCOCC5
| 2.7 |
CC(C)Oc1cc(OCCc2cccnc2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O
| 0.81 |
Cn1c(nc2ccccc12)c3ccc(O)nc3
| 1.2 |
CCOC(=O)C1(CCCN(CC2CC2)C1)c3cccc(O)c3
| 1.89 |
OCCCn1c(NC(=O)c2cccc(c2)[N+](=O)[O-])nc3ccccc13
| 3 |
CCC(CC)NC(=O)c1cnn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3Cl
| 0.65 |
Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4ccsc4)C3=O
| 1.11 |
Cc1cc2cc(C)c3nnc(SCC(=O)N4CCN(CC4)C(=O)c5occc5)n3c2cc1C
| 2.8 |
Cc1cc(NC(=O)Nc2ccc(Cl)cc2)n(C)n1
| 2.96 |
CC1(C)N(Cc2ccnc(c2)N3CCOCC3)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4
| 3.73 |
CN(C)S(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4
| 3.13 |
C[C@@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)C
| 3.67 |
CC(C)n1ncc2c(cc(nc12)C3CC3)C(=O)NCc4c(C)cc(C)nc4O
| 3.8 |
Cc1cc(Cl)ccc1OC2CCN(C[C@H](O)CNC(=O)c3c[nH]nc3C(F)(F)F)CC2
| 3.02 |
CN(C)CC(O)COc1ccc(Nc2cc(ncn2)N(CC#N)c3cc(Cl)ccc3Cl)cc1
| 2.1 |
C[C@@H](CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)c3c(C)cc4c(C(=O)NC[C@H](C)c5ccccc5)c(O)c(O)cc4c3O)c6ccccc6
| 3.48 |
COc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4
| 1.39 |
C[C@H](CN(C)C(=O)CO)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
| 3.22 |
Clc1ccc(O[C@H]2CCCNC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4
| 2.18 |
COCCS(=O)(=O)N1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnc(C)n4C(C)C)cc2
| 2.75 |
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