text
stringlengths 11
251
| label
float64 -1.5
4.5
|
|---|---|
OCc1ccc(OC2CCN(CC3CCN(CC3)[C@@H](Cc4ccccc4)C(=O)O)CC2)cc1Cl
| 0.8 |
CCNC(=O)c1ccc(C)c(c1)N2C=Nc3ccc(cc3C2=O)N4CCN(C)CC4
| 1.47 |
O=C(Nc1nc(cs1)c2ccccc2)c3cccnc3
| 3.62 |
C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)C(=O)OCC(F)(F)F
| 3 |
O[C@@H](CNCCc1cccc(c1)c2cccc(CNCc3ccccc3)c2)c4ccc(O)c5NC(=O)Sc45
| 2.32 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)S(=O)(=O)CCCN4CCOCC4)n2
| 2.43 |
C[C@H](CO)Nc1nc(SCc2ccccc2F)nc3nc(N)sc13
| 3.12 |
OCC[C@]1(CCCNC1)c2ccc(Cl)c(Cl)c2
| 0.62 |
C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(cc2)C#N)c3ccc(F)cc3)C(C)(C)C
| 0.45 |
OC(=O)[C@H](Cc1ccc(F)cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2
| 2.98 |
C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cc3)C#N)cn2)C(=O)OC(C)(C)C
| 2.89 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)S(=O)(=O)CCN(C)C)n2
| 2.52 |
Nc1ccc2ccccc2n1
| 1.7 |
CCCCN1Cc2c(O)n3nc(cc3nc2C1=O)c4occc4
| 0.8 |
CN1C=C(C(=O)NC[C@@H](O)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)C(=CC1=O)C(F)(F)F
| 2.76 |
Nc1nc2ccc(cc2s1)c3cccc(O)c3
| 3.1 |
CC#CCN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c3C1=O)c6cncn6C
| 3.61 |
C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)c4ccc5c(C)nn(C)c5c4
| 2.7 |
Cc1nccc(c1Cl)c2ccc(cc2)c3nc4ccncc4c(O)c3C#N
| 2 |
O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCOCC4
| 2.9 |
COc1ncc2C=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1
| 0.2 |
COc1cc(ccc1Cc2cn(C)c3ccc(NC(=O)CC4CCCC4)cc23)C(=O)O
| 2 |
NS(=O)(=O)c1ccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)cc1
| 2.7 |
CCC(C)(CC)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3
| 1.97 |
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N3CCN(CC3)c4ccc(cn4)C#N)C(=O)C2
| 2.46 |
NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C(Cl)Cl)cc1Cl
| 0.37 |
Cc1nc2ncnn2c(O)c1CCOC(=O)c3ccccc3F
| 0.99 |
O=C(NCCCCc1ccccc1)c2ccccc2
| 3.8 |
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)NCC#N
| 0.08 |
NC(=O)C1CCCCC1
| 0.9 |
CN(C)c1ncnc2nc[nH]c12
| 0.95 |
COc1ccc(cc1)S(=O)(=O)Nc2ccccn2
| 0.87 |
Cc1ccc(cc1)c2csc3ncnc(O)c23
| 2.59 |
CCOc1ccccc1c2ccc(cc2)c3nc4ccncc4c(O)c3C#N
| 3 |
COc1ccc(NC(=O)C=C)cc1
| 1.68 |
CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4cccc(Br)c4)c3)C(=O)NC1=O
| 2.3 |
CS(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4
| 2.63 |
CN1CCC[C@H]1c2ccccn2
| 0.44 |
Oc1ccc(cc1)c2oc3ccc(O)cc3n2
| 3.4 |
CC[C@H](Nc1ncnc2[nH]cnc12)C3=Nc4cccc(F)c4C(=O)N3c5ccccc5
| 2.72 |
Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5ncc([nH]5)C(F)(F)F)ccc13
| 3.45 |
Nc1nc(ns1)c2ccccc2
| 2.2 |
N\C(=C(/C#N)\c1ccccc1C(F)(F)F)\Sc2ccc(N)cc2
| 3.4 |
CC(N(O)C(=O)N)c1cc2ccccc2s1
| 2.05 |
Cc1onc(NC(=O)CSc2nc(C)cc(C)n2)c1
| 1.52 |
COc1c(cc2ccccc2c1C(=O)N(C)C[C@@H](CCN3CCC(CC3)N4CCCNC4=O)c5ccc(Cl)c(Cl)c5)C#N
| 3 |
CNC1=Nc2ncccc2C(=NC1c3ccns3)c4occc4
| 1.44 |
CN1C(=O)N(C)c2ncn(CC(O)CO)c2C1=O
| -1.25 |
CN1C(=O)CC(C)(CCc2cccc(c2)c3ccccc3)N=C1N
| 2.03 |
Cc1ccc(cc1)c2nn(c3ncnc(N)c23)C(C)(C)C
| 4.1 |
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC4CCN(CC(=O)N)CC4
| 3.1 |
NC(=O)c1ccc(Br)cc1
| 1.75 |
CCOc1cccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)c1
| 3.6 |
C[C@H](Oc1ccc(SCCCCCc2ccccc2)cc1)C(=O)c3nc(C)c(CCCC(=O)O)s3
| 2.03 |
Fc1ccc(CN2CCN(CC2)[C@H](c3ccc(cc3)C(=O)N4CCC4)c5cccc(NC(=O)C6CC6)c5)cc1
| 3.58 |
N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
| -0.92 |
CC(C)CN1C(=O)N(C)C(=O)c2c(SCCCO)c(Cc3ccccc3C(F)(F)F)sc12
| 4.05 |
CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6oc(cc6Cl)S(=O)(=O)C)c3C1=O
| 3.97 |
Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4cccs4)C3=O
| 1.52 |
O=C(Nc1ccc(nc1)n2ccnc2)c3ccc(cc3)C#N
| 2.2 |
Nc1[nH]ncc1S(=O)(=O)c2ccccc2
| 1.1 |
Cc1ccc(cc1)S(=O)(=O)Nc2c(C(=O)NCC(C)(C)C)c(C)nn2c3ccccc3
| 1.46 |
CS(=O)(=O)Cc1cc(nc(n1)c2cccc3[nH]ccc23)N4CCOCC4
| 1.7 |
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OCC4CCC(F)(F)CC4)nc23
| 1.72 |
CCn1c2ccccc2c3cc(NC(=O)CCc4ccncc4)ccc13
| 3.75 |
COc1ccccc1C[C@H](N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2)C(=O)O
| 2.77 |
COc1cc2nnc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1N4CCN(C)CC4
| 2.36 |
Fc1ccc2cn[nH]c2c1
| 2.3 |
OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl
| 1.47 |
NC1=NC2(CCN(CC2)C(=O)c3ccc(cc3)C#N)Nc4cccc(F)c14
| 0.66 |
CC(C)N=C1C=C2N(c3ccc(Cl)cc3)c4ccccc4N=C2C=C1Nc5ccc(Cl)cc5
| 3.17 |
CO[C@@H]1CN(CCN2C(=O)C=Nc3ccc(OC)cc23)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4
| 0.97 |
Oc1cc(OCc2ccccc2)ccn1
| 1.69 |
CN(C)CC(O)COc1ccc(Nc2cc(Nc3cc(Cl)ccc3Cl)ncn2)cc1
| 2.6 |
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4C[C@H](O)CO4
| 3.15 |
CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(c4)S(=O)(=O)NC(C)(C)C)n3)cc2
| 2.84 |
N(c1ccccc1)c2[nH]nnc2c3ccccc3
| 3.37 |
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc5cnccc5s4
| 1.66 |
O[C@@H](CNCCc1ccc(CNCCc2ccccc2)cc1)c3ccc(O)c4NC(=O)Sc34
| 1.11 |
NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(=O)(=O)N
| 0.92 |
Fc1ccc(cc1)c2cn3ccccc3n2
| 3.1 |
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1N4C(=O)CCC4=O
| 1 |
CN(C)c1cccc2c(cccc12)S(=O)(=O)N(C)CC(=O)O
| -1.45 |
Cc1cc(on1)c2ccc(cc2F)N3C[C@H](Cn4ccnn4)OC3=O
| 1.99 |
CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c2ccc(cc2)c3oc4ccccc4n3
| 3.4 |
Nc1c(cnn1c2ccc(F)cc2)C(=O)c3cccc(OC[C@H](O)CO)c3
| 1.94 |
O=C1C=C(N=C2N(Cc3cccc4ccccc34)C=CN12)N5CCOCC5
| 3.3 |
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN4CCN(C)CC4
| 3.3 |
O=C1NCCc2[nH]c(cc12)c3ccncc3
| 1.49 |
CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C
| 3 |
COc1cc(ccc1OCCN2CCCC2)N3C=Nc4cc(sc4C3=O)c5ccc(Cl)cc5
| 2.74 |
CN(C)c1ccnc2sc3C(=O)N(C=Nc3c12)c4ccccc4
| 2.34 |
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OC(C4CC4)C(F)(F)F)nc23
| 1.83 |
Cc1c[nH]c(\C=C\2/C(=O)Nc3ccccc23)c1CCC(=O)O
| 1.2 |
COc1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1
| 3.43 |
C[C@H](Oc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1)c3ncc(F)cn3
| 1.82 |
Clc1cnc(cc1C(=O)NCC23CC4CC(CC(C4)C2)C3)N5CCNCC5
| 2.09 |
Cc1c(Sc2ccc(Cl)cc2)c3cc(Cl)ccc3n1Cc4nnn[nH]4
| 3.25 |
CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O
| -0.86 |
CC(C)c1noc(n1)N2CCN([C@H](C)C2)c3ncc(OCc4ccncc4C#N)cn3
| 3.1 |
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