SMILES
stringlengths 11
267
| label
float64 -1.5
4.5
|
|---|---|
CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4ccccc4)c3)C(=O)NC1=O | 1.49 |
C1Oc2ccccc2C3=NN(CC13)c4ccccc4 | 4.28 |
CNC(=C[N+](=O)[O-])NCCSCc1oc(CN(C)C)cc1 | -0.95 |
CC(C)CC(N1NC(=O)c2nc3cc(Cl)ccc3c(O)c2C1=O)c4ccncc4 | 1.64 |
FC(F)c1nc2ccccc2[nH]1 | 2.02 |
O[C@@H](CNC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)COc3cccc(c3)C#N | 3.09 |
COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1N4CCN(C)CC4 | 2.18 |
Oc1ccccc1OC(=O)c2cccc3ccccc23 | 4.4 |
COc1ccccc1CNc2cc(C)ccn2 | 3.28 |
Nc1nc(Nc2cccc(Br)c2)c3nc[nH]c3n1 | 3.04 |
Nc1c2CCN(c3ccccc3)c2nc4ccc(Br)cc14 | 3.12 |
COc1cc(OC)c(cc1NC(=O)CCC(=O)O)S(=O)(=O)N(c2ccc(C)cc2)c3ccc(C)cc3 | 0.06 |
OC(C(=O)c1ccc(F)cc1)c2ccc(F)cc2 | 2.49 |
CC(C)C[C@H](N)c1oc(nn1)S(=O)(=O)Cc2ccc(F)cc2 | 1.11 |
CC(C)COc1cccc(c1)C(=O)Nc2ccc(C)c(c2)C(=O)Nc3cccnc3 | 2.81 |
COc1ccc(OC)c(CNC(=O)c2cccnc2Oc3ccccc3)c1 | 3.52 |
NC1(CCC1)c2ccc(cc2)c3nc4C=CN5C(=O)NN=C5c4cc3c6ccccc6 | 2.5 |
CC(C(Cc1nc2ccccc2[nH]1)c3nc4ccccc4[nH]3)c5ccccc5 | 4.48 |
Clc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1 | 1.33 |
OC(=O)Cc1ccc(cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2 | 1.83 |
COc1cc2ncc(C(=O)N)c(Nc3cccc(Cl)c3F)c2cc1OC | 3.6 |
CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)C4CCC4 | 3.2 |
NC(=N)NC(=O)c1nc(Cl)c(NCc2ccccn2)nc1N | -0.56 |
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 |
CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24 | 3.08 |
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 |
[O-][N+](=O)c1ccc2OC(CN(c2c1)c3cccc[n+]3[O-])(C(F)F)C(F)F | 3.2 |
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 | 0.1 |
Cc1ncc(nc1c2ccc(cc2)[C@@H]3CC[C@H](CC3)C(=O)O)C(=O)N | 0.22 |
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 |
OCC(CO)N1C=Cc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2C1=O | 2.62 |
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 |
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cn3c(C)nc(Cl)c3Cl)c2C(=O)N4CC[C@@H](O)C4 | 1.61 |
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 |
NC1(CCC1)c2ccc(cc2)c3ncc4ccncc4c3c5ccccc5 | 2.2 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)C)C(=O)C(F)(F)F | 1.77 |
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 |
Nc1nc(Nc2ccc(F)c(Cl)c2)c3nc[nH]c3n1 | 2.75 |
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 |
C[C@@H]1N[S@@](=O)(=NC1=O)c2cccc(c2)c3ccc(C)cc3 | 1.6 |
Nc1nc(N)nc(n1)c2cccc(c2)C(F)(F)F | 2.4 |
Cc1cccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)c1 | 3.39 |
Fc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | 1.79 |
OC(=O)COc1ccc(Cl)cc1CN2CCCN(CC2)S(=O)(=O)Cc3ccccc3 | 1.01 |
Clc1cccc(c1Cl)n2nnnc2NCc3ccccc3Oc4ccccn4 | 3.62 |