text
stringlengths 11
251
| label
float64 -1.5
4.5
|
|---|---|
OC(=O)c1ccc(cc1)c2nnn(Cc3ccccc3F)n2
| 0.3 |
CC(C)NCC(O)COc1nccs1
| -0.97 |
CC(C)NCC(O)COc1ccccc1CC=C
| 0.99 |
CC(=O)Nc1ccc2c(c1)c(cn2CCO)c3cc(NC4CC4)n5ncc(C#N)c5n3
| 2.71 |
OC(=O)c1ccccc1O
| -1.36 |
Cn1cnc(c2ccccc2)c1c3cc4c(N)ncnc4s3
| 2.94 |
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
| 0.44 |
CC(C)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3
| 0.91 |
CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)nc1
| 3.76 |
Cc1ccc2nc(CCNCCCO)ccc2c1NC(=O)CC34CC5CC(CC(C5)C3)C4
| 1.18 |
CCN(C1CCN(CCC(c2ccccc2)c3ccc(cc3)C#N)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C
| 2.76 |
C[C@@H](COCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12)c3ccccc3
| 2.32 |
CN(C)CC(O)COc1ccc(Nc2ncc(C)c(Nc3ccccc3)n2)cc1
| 2 |
COc1cc2ncc(C(=O)N)c(Nc3cccc(Cl)c3)c2cc1OC
| 3.5 |
Brc1ccc(cc1)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3
| 3.21 |
Oc1ccccc1CCC(=O)Nc2ccccc2
| 2.71 |
C[C@@H]1CN[C@@H]2[C@@H](C1)O[C@]3(CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC4=C3C)[C@@H]2C
| 2.63 |
NC(=O)N1c2ccccc2C[C@H](O)c3ccccc13
| 0.79 |
COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC
| -0.73 |
C[C@H]1CCCN1CCc2oc3ccc(cc3c2)c4ccc(cc4)C#N
| 3.25 |
COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1
| 2.53 |
CC(N1NC(=O)C2=C(C1=O)C(=O)c3ccc(Cl)cc3N2)c4ccsc4
| 0.9 |
CCN1CCN(CC1)C(=O)c2cc3cc(F)ccc3[nH]2
| 2.28 |
CN1CCC[C@@H]1CCO[C@](C)(c2ccccc2)c3ccc(Cl)cc3
| 3.48 |
O=C(N[C@H]1CN2CCC1CC2)c3ccc(s3)c4ccccc4
| 1.9 |
CC(NCC(O)c1ccc(cc1)[N+](=O)[O-])C23CC4CC(CC(C4)C2)C3
| 3.53 |
CCCN(CCNCCc1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3
| 2.23 |
O=C1N=C(NCc2ccccc2)SN1Cc3ccccc3
| 3.01 |
NC(=N)Nc1nc(CSCCC(=N)NS(=O)(=O)N)cs1
| -0.6 |
CN(CCO)C(=O)c1ccc(cc1)[C@@H](N2CCN(Cc3ccc(F)cc3)CC2)c4cccc(NC(=O)C5CC5)c4
| 3.38 |
CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3cccc(c3)C(F)(F)F)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C
| 1.9 |
CN1CCCC(COc2nccc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)n2)C1
| 1.9 |
CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2ccc(O)cc2)C(F)(F)F
| 2.78 |
CCCSc1ncccc1C(=O)N(C)[C@H]2[C@@H]3CC4C[C@H]2C[C@@](O)(C4)C3
| 2.48 |
Cn1cncc1c2c3C(=O)N(CC#CCO)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56
| 2.55 |
Fc1cccc(F)c1CS(=O)(=O)N2CCN(CC2)c3ncccc3C(F)(F)F
| 3.9 |
CS(=O)(=O)c1ccc(cc1)c2cc(C(=O)N[C@H]3CCCNC3)c(NC(=O)N)s2
| 0.68 |
Cc1onc(C(=O)N)c1C(=O)Nc2nccs2
| 1.63 |
CCn1cnc(c2ccccc2)c1c3nc4c(N)ncnc4s3
| 2.97 |
CCCc1c(O)c(ccc1OCCCCSCC(=O)O)C(=O)C
| 1.3 |
CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)S(=O)(=O)C
| 2.63 |
Cc1ccc(s1)C(NC(=O)c2ccccc2O)C(=O)Nc3c(C)cccc3C
| 4.05 |
COCCOc1nc(N)c2NC(=O)N(Cc3cccc(CC(=O)OC)c3)c2n1
| 1.86 |
C[S+]([O-])c1ccc(cc1)c2nc(c3ccc(F)cc3)c([nH]2)c4ccncc4
| 3.34 |
CCC(CC)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c2ccc(C)cc2
| 1.88 |
CN1CCN(CC(=O)Nc2ccc(C3=CC=CN4C(=O)C=C(N=C34)N5CCOCC5)c6sc7ccccc7c26)CC1
| 2.6 |
NC1=NC2(CCN(CC2)C(=O)c3ccc(nc3)C#N)Nc4c(F)ccc(F)c14
| 0.79 |
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3Cc4cccnc4C3)c(F)c2
| 2.88 |
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3ccccc3)c4cccnc4
| 2.2 |
OCC(=O)N1CCC(CC1)c2[nH]nc(c3ccc(Cl)cc3F)c2c4ccncn4
| 1.79 |
CC(C)Oc1cc(n[nH]1)n2cnc3ccc(N[C@@H](CO)c4ccc(F)cn4)nc23
| 2.79 |
NC(=O)c1cnc2[nH]c(nc2c1NCCCNC(=O)C3CCC3)c4ccc(OCCN5CCCCC5)cc4
| 2.48 |
CNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c2ccc(Cl)cc2
| 3 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)n2
| 1.96 |
CC1(CCC(=O)N1Cc2cccs2)C(=O)NC3CCCCC3
| 2.15 |
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)N
| 3.3 |
NC(=O)c1cccc(c1)[S+]([O-])[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4
| 1.1 |
CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(cc3)C(F)(F)F)cc2)nc(N(C)C)c1CC(=O)O
| 1.46 |
CCC(CC)NC(=O)c1nnn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3
| 0.46 |
Nc1nc(SCc2ccccc2)nc3c1ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O
| 1.24 |
CN1C(=O)N(C)c2[nH]c(nc2C1=O)c3cccnc3
| 0.7 |
CO[C@@H]1CN(Cc2ccc(cc2)C(F)(F)F)CC[C@@H]1N(C)C(=O)Cc3ccc(cc3)n4cnnn4
| 3.1 |
COc1ccc2cc(ccc2c1)[C@H](C)C(=O)O
| 0.13 |
CN(C)C1=C(C)N(C)N(C1=O)c2ccccc2
| 0.78 |
CCC(CC)CNC(=O)c1ccc2c(c1)c(Cc3ccc(cc3OC)C(=O)NS(=O)(=O)c4ccccc4C)cn2C
| 2.7 |
NC(=O)c1cncc(c1)c2ccc(cc2)[C@@H]3CC[C@@H](CC(=O)O)CC3
| 0.22 |
CC(C(=O)O)c1ccc(c(F)c1)c2ccccc2
| 0.85 |
COc1cc(ccc1Nc2ncc(c(n2)c3cnc4ccccn34)C(F)(F)F)N5CCN(CC5)C(=O)C
| 3.7 |
NC1(CCC1)c2ccc(cc2)c3ncc4nccn4c3c5ccccc5
| 1.3 |
COC[C@H](C)Oc1cc(Oc2cc(F)cc(F)c2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O
| 1.36 |
CCC(C)(C)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3
| 1.37 |
Fc1cccc(c1)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CCNCC3
| 3.2 |
COc1cc(F)ccc1c2cncc(CNC(=O)c3ccccn3)c2
| 3.2 |
CSCc1cc(nc(n1)c2ccccc2)N3CCOCC3
| 3.26 |
CN(C)CCCNc1cc(nc2c(cnn12)C#N)n3ccc4ccc(NC(=O)C)cc34
| 1.62 |
CC(=O)Nc1ccc2ccn(c3cc(NCCN4CCCC4)n5ncc(C#N)c5n3)c2c1
| 2.24 |
Clc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N
| 3.59 |
Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O
| 2.46 |
CCc1ccc(NC(=O)c2ccc3cc(ccc3c2)C(=N)N)cc1
| 1.1 |
CC#Cc1ccnc(c1)c2cc(ccc2O)C3(N=C(C)C(=N3)N)C4CC4
| 3.6 |
Fc1ccc(cc1)C(NC(=O)CC2CCN(Cc3ccn(c3)c4ccc(cc4)C(F)(F)F)CC2)C5=CNC(=O)C(=C5)Cl
| 3.12 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC=O)C(=O)C(F)(F)F
| 1.84 |
COc1cc(ccc1Nc2ncc(C)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)C
| 2.9 |
Nc1cccc2C(=O)N(Cc3cccc(Cl)c3)C(=O)c12
| 3.18 |
Nc1nc(Cl)nc(NCc2ccccc2)n1
| 2.26 |
COc1cccc(COCC(O)CN2CCC(CC2)C(=O)N)c1
| -0.5 |
Clc1ccc2ncc(c3cccc(NC4CNC4)n3)n2c1
| 1.19 |
NC(=N)Nc1ccc(cc1)C(=O)Oc2ccccc2
| -0.21 |
NC1(CCC1)c2ccc(cc2)C3=NN4C=CC(=O)N=C4C=C3c5ccccc5
| 0.2 |
CCOc1ccc(NC(=O)C)cc1
| 1.5 |
O=C(CC12CC3CC(CC(C3)C1)C2)Nc4ccc5[nH]ncc5c4
| 4.03 |
OC(=O)Cc1csc(n1)c2ccc(Cl)cc2
| -0.22 |
CC(C)Oc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c4ccc(F)cn4)n[nH]1
| 2.97 |
OC(=O)c1cccc(c1)c2ccc3c(C(=O)NCC45CC6CC(CC(C6)C4)C5)c(Cl)ccc3n2
| 2.84 |
Nc1nc(N)c(nc1Cl)C(=O)Nc2ccccn2
| 2.67 |
CCn1c(C)c(C(=O)O)c(c2cccc(c2)N3CCN(CC3)c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc7ccccc7)c(c5)S(=O)(=O)C(F)(F)F)cc4)c1c8ccc(Cl)cc8
| 4.2 |
CC1CN(C1)C(=O)c2nnc3c(cccc3c2N)c4ncccn4
| 1.21 |
OC[C@H](Nc1ncc(Cl)c(Nc2cc([nH]n2)C3CC3)n1)c4ccc(F)cc4
| 3.75 |
C[C@H]1COCCN1c2cc(CS(=O)(=O)C)nc(n2)c3ccc4[nH]ccc4c3
| 2.38 |
COCCCc1cc(Nc2nc(NCc3onc(C)c3)ncc2Br)n[nH]1
| 3.07 |
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