smiles
stringlengths 3
199
| activity
float64 0
1
|
|---|---|
C1=C(C(=C(C(=N1)C)O)CO)CSSCC2=CN=C(C(=C2CO)O)C | 1 |
C2=C(C1=CC=NC=C1)OC3=C2C=CC=C3 | 1 |
Oc5ccc4CC2C1CCOCC1(CCN2CC3CC3)c4c5 | 1 |
C1=CC=CC2=C1N(C(C3=C(N2)N=CC=C3)=O)CC(N(C)C)C | 1 |
[H+].C3=C(C(=C1CCN(C1)CC)C2=CC=CC=C2)C=CC=C3.[Cl-] | 1 |
C(C(OC4CC3=CCC2C1C(C(CC1)C(C)=O)(CCC2C3(CC4)C)C)=O)CC(O)=O | 1 |
C1=CC=CC=C1C3(CC2CCCCN2)C(NC(=O)NC3=O)=O | 1 |
[N]14C3=C(C2=C1C=CC(=C2)C)CCCC3NCC4.[H+].[Cl-] | 1 |
C1=CC=CC=C1C(C2=CC=CC=C2)(CCN4CCC(N3CCCCC3)(C(N)=O)CC4)C#N | 1 |
C1=CC=CC(=C1N2C(=NC3=C(C2=O)C=CC=C3)\C=C\C4=NC=CC=C4)C | 1 |
C1=CC=CC2=C1C3=C(C2)CCOC3(CCN(C)C)C | 1 |
[C@H]12C(C3=C(C[C@@H]1CCN(C2)C)[NH]C(=C3CC)C)=O | 1 |
C2=C(N1CCN(C)CC1)N=NC3=C2N(C4=C(O3)C=CC=C4)C | 1 |
C3=C(C(C1=CC=CC=C1)(C(OCCN2CCCCC2)=O)O)C=CC=C3 | 1 |
C2=C(C1=CC=CC=C1)N=C4C(=C2CCC3CCNCC3)C=CC=C4 | 1 |
[C@H]2(C(OC1=CC=C(NC(C)=O)C=C1)=O)NC(=O)CC2 | 1 |
C3=C(C(N2CCN(CC1=CC=CC=C1)CC2)=O)N=CC=C3 | 1 |
C1=CC=CC=C1N2C(C(C(NC2=O)=O)(CC)CC)=O | 1 |
C1(=CC=CC=C1)OC2=CC=CC=C2C(=O)[O-] | 1 |
C1=C(C=CC2=C1C3(C)C(C)C(C2)N(CC3)CCC4=CC=CC=C4)O | 1 |
[C@@H]45C(N(CCCCN3CCN(C1=NSC2=C1C=CC=C2)CC3)C([C@@H]4CCCC5)=O)=O | 1 |
C2=C1C(=NC(=CC1=CC=C2)N3CCNCC3)C4=CC=CC=C4 | 1 |
CN1CCN(CC1)C3=Nc2ccccc2Sc4nccn34 | 1 |
C(C1(COC(C(Cl)(Cl)Cl)OC1)CO)O | 1 |
[C@]135[C@@]4([C@@H](CC2=C1C(=C(C=C2)O)O[C@H]3C(=O)C=C4)N(C)CC5)NCCCCC | 1 |
C4=C(C(CCCN1CCC(CC1)(C2=CC=C(C(=C2)C(F)(F)F)Cl)O)C3=CC=C(C=C3)F)C=CC(=C4)F | 1 |
C1=CC=CC2=C1C(N(C2=O)C3=NC4=C(C=C3)C=CC(=N4)Cl)CC(=O)N6CCC5(OCCO5)CC6 | 1 |
[C@@H]3([C@H](COC1=CC=C2C(=C1)OCO2)CNCC3)C4=CC=C(C=C4)F | 1 |
CC1OC(C)OC(O1)C | 1 |
C1=C4C(=CC=C1CN3CCC(NC(NC(C2=CC=CC=C2)=O)=O)CC3)C=CC=C4 | 1 |
C3=C(C(NC1C2CCN(C1)CC2)=O)C(=CC(=C3Cl)N)OCC4CC4 | 1 |
[C@H]5(CN3CCC(C2=CC1=C(OCO1)C=C2)(CC3)O)CN(C4=CC=C(OC)C=C4)C(O5)=O | 1 |
C1=NC(=C3[N]1C2=C(C=CC=C2)N(C3=O)C(C)C)C4=NOC(=N4)C5CC5 | 1 |
C4=C3C(N(C1=CC=C2C(=N1)N=C(Cl)C=C2)C(=O)C3=CC=C4)CC(CCC(C)C)=O | 1 |
[C@H]34C1[C@@H](C2(C(C(=O)CC1)C(=O)C=C2)C)C(O)CC3([C@](O)(CC4)C(OC)=O)C | 1 |
C1=CC=CC=C1C[N+](C(CC2=CC=CC=C2)C)(C)[O-] | 1 |
[C@H]2([C@H](CN(CC(C1=CC=C(F)C=C1)=O)CC2)COC4=CC3=C(OCO3)C=C4)C5=CC=C(F)C=C5 | 1 |
CNCCC=C3c1ccccc1C2CC2c4ccccc34 | 1 |
C1=N[N]3C(=C1C(C2=NC=CC=C2)=O)N=CC=C3C4=CC=NC=C4 | 1 |
C1=CC(=CC2=C1C(=NO2)C5CCN(CCC3=C(N=C4N(C3=O)C=CC=C4C)C)CC5)F | 1 |
C1=C(Cl)C=CC3=C1\C(C2=C(C=CC=C2)S3)=C\C4C5CCN(C4)CC5 | 1 |
C1=CC=CC2=C1C(C3=C(CC2)C=CC=C3)=NOCCN(C)C | 1 |
[C@@H]3(C1=C(C=C2C(=C1OC)OCO2)CCN3C)[C@@H]5C4=C(C(=C(OC)C=C4)OC)C(O5)=O | 1 |
C1=C[NH]C2=C1C(=NC=N2)NCCCCCCCCC | 1 |
[C@H]12C([C@@](O)(CC1)C#C)(CC[C@H]3C2CCC4=CC5=C(CC34C)C=N[N]5C6=CC=C(F)C=C6)C | 1 |
NC(=N)c1ccc(o1)c2ccccc2N(=O)=O | 1 |
C1=CC=NC=C1C(N2CCOCC2)=O | 1 |
[C@@]127C3=C4C[C@H]([C@@H]1C=C[C@@H]([C@@H]2OC3=C(C=C4)OC(C5=CN=CC=C5)=O)OC(C6=CN=CC=C6)=O)N(C)CC7 | 1 |
[C@]125OC(O[C@@]([C@]1(C[C@H](O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)(CC5)C(=O)COC(=O)C6=CC=NC=C6)\C=C/C | 1 |
C1=CC(=CC=C1N3CCN(CCC(NC(C2=CC=CN=C2)=O)C)CC3)F | 1 |
C1=CN=CC=C1C(NNCCC(NCC2=CC=CC=C2)=O)=O | 1 |
Fc5ccc4c(CCCN1CCC(CC1)n2c(=O)[nH]c3ccccc23)noc4c5 | 1 |
C1=CC=C(C(=C1C)NC(CN2C(CCC2)=O)=O)C | 1 |
[H+].C4=C(N3CCN(CCCN1N=C(N(C1=O)CCOC2=CC=CC=C2)CC)CC3)C=CC=C4Cl.[Cl-] | 1 |
C1=C2C(=CC=C1)CCC(=C2)CC3=NCNC3 | 1 |
[C@@]126C3=C4C[C@H]([C@@]1(CCC([C@@H]2OC3=C(C=C4)O)=C)O)N(CC5CC5)CC6 | 1 |
OC1CCC2(O)C3Cc5ccc(O)c6OC1C2(CCN3CC4CCC4)c56 | 1 |
[C@]14([C@H]([C@H]3[C@](F)([C@@H](O)C1)[C@@]2(C(=CC(=O)C=C2)CC3)C)C[C@@H]6[C@]4(CC5=CC=CC=C5C6)C(=O)CO)C.O | 1 |
C2=C(C(C[N]1C=CN=C1)=O)C=CC3=CC=CC=C23 | 1 |
[C@H]23C1=C(C=C(C(CCCCCC)(C)C)C=C1O)OC([C@@H]2CCC(C3)=O)(C)C | 1 |
C1=C(C(C(CCCCC)C)C)C=C(C2=C1OC(C3=C2CC(C)CC3)(C)C)OC(CCCN4CCCCCC4)=O | 1 |
[C@@]126C3=C4C[C@H]([C@@H]1C=C[C@@H]([C@@H]2OC3=C(C=C4)OCC5=CC=CC=C5)OC(CCCCCCCCCCCCC)=O)N(CC6)C | 1 |
C(N1CCOCC1)CNC2=NNC(C=C2C)=C3C=CC(=O)C=C3 | 1 |
[C@@H]13C=C[C@@H]([C@@]2([C@H]1[C@H](OC2=O)OC(NC)=O)C)C3 | 1 |
C1=C(Cl)C=CC5=C1N(CCCN4CCC3(N2C(CCCC2)NC3=O)CC4)C6=C(CC5)C=CC=C6 | 1 |
C3=C(C2(C(N(CN1CCOCC1)C(C2)=O)=O)C)C=CC=C3 | 1 |
[C@@H]45N([C@@H](CC(NC(=O)C1=CN(C2=C(C1=O)C=CC=C2)C3CCCCC3)C4)CC5)C | 1 |
C1(=NC(NC1(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)N | 1 |
C1=C(OC)C=CC2=C1C4=C3[N]2CCN(C3=NCC4)C | 1 |
C1=C(OC)C=CC3=C1C(=CC2=C(C=CC=C2)O3)N4CCN(C)CC4 | 1 |
C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN5CCN(CCOC(C4=CC(=C(OC)C(=C4)OC)OC)=O)CC5 | 1 |
C2=C(N(CC1=CC=CS1)CCN(C)C)N=CC=C2 | 1 |
C1=C(OC)C=CC3=C1C(C2=C(C=CC=C2)S3)(CCCN(C)C)O | 1 |
[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CC[C@@]4(C(CN5CCN(C)CC5)=O)O)C | 1 |
C1=CC=CC2=C1C(N3C2=NCC3)(C4=CC=C(C=C4)Cl)O | 1 |
C1=CC(=CC2=C1C(=NCC(N2C)CNC(C3=COC=C3)=O)C4=CC=CC=C4)F | 1 |
C2=C(C(C1C(=CC(O1)=O)OC)O)C(=CC=C2)Cl | 1 |
[C@@]123OC4=C(C(C1CN(CC2)C)CC(=O)N3)C=C(Cl)C=C4 | 1 |
[C@H]23C1=NN=C([N]1C[C@H]2CCC3)CCN4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F | 1 |
C1=CC(=CC4=C1N2C(=NC(/C2=O)=C\N3CCN(C)CC3)CN=C4C5=C(C=CC=C5)Cl)[N+](=O)[O-] | 1 |
C3=C(C1=NC(C(=O)NC2=C1N=C(Cl)C=C2)O)C(=CC=C3)Cl | 1 |
[H+].C1=CC=CC2=C1N(C3=C(CC2)C=CC=C3)CCCN(CC(=O)C4=CC=C(Cl)C=C4)C.[Cl-] | 1 |
[C@@H]14C(=C[C@H](NC(N(CC)CC)=O)CN1C)C2=CC=CC3=C2C(=C[NH]3)C4 | 1 |
C1=CC=CC2=C1C(C(N2C3=CC=CC=C3)=O)(CC4=CC=NC=C4)CC5=CC=NC=C5 | 1 |
C5=C(C(CN1C2C4C(CC1)(C3=C(C2)C=CC(=C3)O)CCCC4)=O)C=CC=C5 | 1 |
C1=CC=NC(=N1)N3CCN(CCCC[N]2C=C(Cl)C=N2)CC3 | 1 |
C1=C(Cl)C=CC2=C1C3(N(CC(=O)N2C)C(C=C(O3)C)=O)C4=CC=CC=C4 | 1 |
[C@H]12N(CC[C@](C1C)(C3=C(C2=O)C=CC(=C3)O)C)CC4CC4 | 1 |
C1=C(C)ON=C1C(NNCC2=CC=CC=C2)=O | 1 |
[H+].C1=CC=CC2=C1[S](=O)(=O)N(C2=O)CCCCN4CCN(C3=NC=CC=N3)CC4.[Cl-] | 1 |
C1=CC=CC3=C1C(C2=CC=CC=C2)(C=C3)CCN(C)C | 1 |
C2=C(C1=C(C=CC1)C=C2)OCC3CNCCO3 | 1 |
[C@@H]2(C1=CC=CC=C1[C@H](NC)C2)C3=CC=C(Cl)C(=C3)Cl.[H+].[Cl-] | 1 |
C2=C(N1C(N(CCN(C)C)CC1)=O)C=CC=C2Cl | 1 |
C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN5CCN(CCN4C(N(C)CC4)=O)CC5 | 1 |
C1=CC(=CC2=C1C(=NO2)C4CCN(CCCOC3=C(C=C(C(C)=O)C=C3)OC)CC4)F | 1 |
C1=C3C(=CC=C1\C=C\C(N2CCCCC2)=O)OCO3 | 1 |
[C@@H]2(OC1=C(C(=CC=C1)C)C)[C@@H](CNCC2)O | 1 |
C1=C(Cl)C=CC2=C1C(=NCC(N2CCOCC3CC3)=O)C4=CC=CC=C4 | 1 |
C1=C(O)C=CC2=C1C(=C(C)[N]2CC3=CC=C(OC)C=C3)CCN | 1 |
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