text
stringlengths 11
251
| label
float64 -1.5
4.5
|
|---|---|
Nc1c(NC2CC3CCC2C3)nc(nc1N4CCOCC4)C#N
| 3.53 |
CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)NCc4c(F)cccc4F
| 4.3 |
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NCc4ccc(Cl)cc4
| 2.88 |
Cc1ncc(nc1C(=O)N)c2ccc(cc2)[C@@H]3CC[C@@H](CC(=O)O)CC3
| 1 |
Cn1ncnc1COc2nn3c(nnc3cc2C(C)(C)C)c4cc(F)ccc4F
| 2.4 |
CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2
| 1.89 |
Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)cc4Cl
| 1.52 |
O=C1C=COc2cc(OCc3ccccc3)ccc12
| 3.33 |
[O-][S+](c1ccccc1)c2ccc3nnnn3n2
| 0.79 |
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
| 0.1 |
Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
| 2 |
COc1cc(OC2CCN(CC2)C(=O)C)ccc1Nc3ncc(Cl)c(n3)c4cnc5ccccn45
| 4 |
COc1ccc(cc1)C2=CC(=O)c3ccccc3N2
| 2.71 |
COC1\C=C\OC2(C)Oc3c(C)c(O)c4C(=O)C(=CC(=O)c4c3C2=O)NC(=O)\C(=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(=O)C)C1C)\C
| 0.7 |
CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cc(cn6C)C#N)c3C1=O
| 3.67 |
CN1SC(=NC1=O)NC(=O)c2cccc(Cl)c2
| 0.87 |
Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4nccn4C
| 2.83 |
CC(=O)Nc1ccc(cc1)C(=O)Nc2ccccc2N
| 0.82 |
Oc1ccc2C(=O)C=C(Oc2c1)N3CCOCC3
| 1 |
Oc1nc(nc2CCSCc12)c3ccc(cc3)C(F)(F)F
| 3.07 |
Clc1ccc(N2CCN(CC2)C(=O)COCc3cscn3)c(Cl)c1
| 3.07 |
Oc1ccc(cc1)N2C=Nc3cc(O)ccc3C2=O
| 1.6 |
O[C@@H](CNCCc1ccccc1CNCCc2ccccc2F)c3ccc(O)c4NC(=O)Sc34
| 1.58 |
COc1ccc(c(OC)n1)c2c(F)ccc3c(N)c(nnc23)C(=O)NC4CC4
| 3.37 |
Clc1ccccc1c2cnn[nH]2
| 2.68 |
NC(=O)c1ccc(Oc2cccc3cccnc23)c(c1)[N+](=O)[O-]
| 1.7 |
NC(=O)Nc1cc(sc1C(=O)N)c2cccc(O)c2
| 2.21 |
Nc1ccc(cc1)S(=O)(=O)Nc2nccs2
| -0.37 |
COC(=O)C1=Nc2c(N[C@H](C)CO)nc(SCc3cccc(F)c3F)nc2NC1=O
| 2.49 |
COc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OC)c(OC)cc34)cn2)c1
| 3.11 |
CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(=O)O
| 0.74 |
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4ncc(C#N)s4
| 1.2 |
Cc1ccc(NC(=N)N)cc1C
| -1.34 |
Clc1ccc(cc1C(=O)NCC2CCCCC2)N3N=CC(=O)NC3=O
| 1.26 |
O=C(Oc1ccccc1)N2CCOCC2
| 1.3 |
CC(C)(C#N)c1cnc(s1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N
| 1.9 |
FC(F)(F)c1nnc2ccc(nn12)N3CCCCC3
| 3 |
Cc1c(Sc2ccc(Cl)cc2)c3c(NS(=O)(=O)C)cccc3n1CC(=O)O
| 0.21 |
CCCNC(=O)CSc1ccc(cn1)S(=O)(=O)N2CCCC2
| 1.55 |
C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc5ccccn5)c3)c12)C(=O)N6CCOCC6
| 2.82 |
COc1ccc(Cn2cc3N(CC(C)C)C(=O)N(C)C(=O)c3c2)cc1
| 3.52 |
COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn4cncn4
| 3.2 |
CCN1CCC[C@H]1CNC(=O)c2c(O)c(Cl)cc(Cl)c2OC
| 1.09 |
CC(=O)Nc1nc(C)c(s1)c2cnc(F)c(NS(=O)(=O)c3sc(C)nc3C)c2
| 0.55 |
Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4ccc(cc34)C(F)(F)F
| 1.78 |
CSc1ncccc1C(=O)Nc2nccs2
| 1.43 |
CCOc1ncc(C)c2NC(=C([C@@H](c3ccc(cc3OC)C#N)c12)C(=O)N)C
| 2.51 |
Cc1nc2ccc(Cl)cn2c1c3ccnc(N)n3
| 2.49 |
CC1CC(CC(C)(C)C1)OC(=O)C(O)c2ccccc2
| 2.31 |
C[C@@H](NC(=O)C1CCCCN1C)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2
| 3.34 |
CN(C)C(=O)CN1CCN(CCc2c([nH]c3sc(cc23)C(C)(C)C(=O)N4C5CCC4CC5)c6cc(C)cc(C)c6)CC1
| 4.13 |
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(F)cc2)C1)C(C)(C)C
| 3.12 |
C[C@@H]1CN([C@@H](C)CN1C(=O)c2ccc(cc2)C#N)C(=O)[C@@](C)(O)C(F)(F)F
| 1.5 |
CCOc1ccccc1c2ccc(cc2)c3nc4ccc(F)cc4c(N[C@H](C)C(=O)O)c3C#N
| 2.5 |
Clc1ccc(CC2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4
| 1.49 |
CC[C@H](NC(=O)c1c(c(nc2ccccc12)c3ccccc3)S(=O)(=O)C)c4ccccc4
| 3.17 |
Fc1ccc(NC(=O)c2cccnc2Oc3ccccc3)cc1
| 3.19 |
CC(CN1CCCCC1)C(=O)c2ccc(C)cc2
| 1.65 |
CC(C)OC(=O)N1CCC(CC1)Oc2ncnc(Nc3ccc(nc3C)S(=O)(=O)C)c2C
| 2.8 |
Cc1ccccc1c2c(C(=O)O)n(CCCOc3cccc4ccccc34)c5ccccc25
| 3.89 |
C[C@@H](NCc1ccccc1c2ccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)cc2)c5ccccc5
| 2.28 |
CCCSc1nc(N[C@@H]2C[C@H]2c3ccccc3)c4nnn([C@@H]5C[C@H](O)[C@@H](O)[C@H]5O)c4n1
| 3.97 |
CSc1ccc(cc1)N2C(=NC(=NC2(C)C)N)N
| -0.84 |
Nc1nc(N)nc(n1)c2cccc(c2)C(F)(F)F
| 2.4 |
Cc1cccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)c1
| 3.39 |
OC(=O)COc1ccc(Cl)cc1CN2CCCN(CC2)S(=O)(=O)Cc3ccccc3
| 1.01 |
CN1CCCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3
| 2.36 |
Clc1ccccc1CCNC(=O)c2cc(ccc2Cl)N3N=CC(=O)NC3=O
| 1.29 |
Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4ccccn4)C3=O
| 1.1 |
C[C@@H](NC(=O)[C@H]1CCCCN1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2
| 2.15 |
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3cccc4ncccc34)c2C(=O)N5CC[C@@H](O)C5
| 1.98 |
C[C@H](NC(=O)[C@@H]1CCCC[C@H]1C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)C#N
| 3.5 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)N)C(=O)C(F)(F)F
| 1.17 |
OC(=O)C1CCN(CC1)c2ncccc2c3ccc(Cl)c(c3)C(=O)NCC4CCCCCC4
| 2.53 |
Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1
| 1.13 |
Cc1ccc(cc1)c2cccc(c2)c3nn[nH]n3
| 1.3 |
Cc1ccc2c(n1)c(Sc3ccc(Cl)cc3)c(C)n2CC(=O)O
| 0.35 |
CCCCCC[C@H]1OC(=O)CNC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C)[C@H](C)CC)[C@H](C)O
| 3.2 |
O=C(NCCSCc1ccccc1)c2ccccc2
| 3.3 |
OC(=O)[C@@H](Cc1ccccc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2
| 2.5 |
C[C@H](Nc1cnc(C)c(Nc2cc(C)[nH]n2)n1)c3ccc(F)cn3
| 1.73 |
C(CN1CCCCC1)C2CCc3cc(OCc4ccc(cc4)c5ccccc5)ccc3C2
| 3.3 |
Nc1ccccc1NC(=O)c2ccc(cc2)C3CCN(Cc4ccc(cc4)C(=O)NC5CC5)CC3
| 2.31 |
CC(Cc1cccc(CNCCc2c(Cl)cccc2Cl)c1)NC[C@H](O)c3ccc(O)c4NC(=O)Sc34
| 2.41 |
OCC[C@@]1(CCCNC1)c2ccc(Cl)c(Cl)c2
| 0.61 |
COc1ccccc1C(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N3CCN(Cc4ccc(F)cc4)CC3)C#N
| 3.57 |
CN(C)c1nc(N[C@@H]2CC[C@@H](CC2)NC(=O)c3ccc(F)c(F)c3)nc4ccccc14
| 3.13 |
Oc1c2C(=O)N(NC(=O)c2nc3cc(Cl)ccc13)C(C4CC4)c5ccncc5
| 0.7 |
Cc1cc(OC2CCN(CC3CCN(CC3)[C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC2)ccc1Cl
| 2.08 |
O=C(CCc1ccccc1)c2ccccc2
| 3.77 |
CCCCc1ncc(\C=C(/Cc2cccs2)\C(=O)O)n1Cc3ccc(cc3)C(=O)O
| -0.9 |
OC(=O)[C@H](Cc1ccccc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2
| 2.5 |
O=C(Nc1nc2C(=O)NC=Nc2s1)c3ccccc3
| 1.94 |
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3ccc(F)cc3)c4ccccc4
| 3.72 |
CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4cccc(c4)C(F)(F)F)c3)C(=O)NC1=O
| 2.27 |
COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
| 1.7 |
COc1ccc2nc(N[C@H]3CCC[C@@H](C3)NCc4ccsc4)ccc2c1
| 2.43 |
CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3ccc(cc3)S(=O)(=O)C)cn2
| 3.27 |
O=C(COc1ccccc1)N2CCOCC2
| 0.75 |
Cc1nnsc1C(=O)Nc2ccccc2
| 0.97 |
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