smiles
stringlengths 3
199
| activity
float64 0
1
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|---|---|
C1=C(F)C=CC2=C1C3=C([NH]2)CCN(C3)CCC4=CC=NC=C4 | 1 |
C1=NC(=NC=C1)N4CCN(CCCCN2C(CC3(CC2=O)CCCC3)=O)CC4 | 1 |
C1=CC=CC=C1C3(C2=CC=CC=C2)CCN(C(C)(C)C)CC3 | 1 |
C2=C(C1CCNCC1)OC3=C2C=C(OC)C=C3Br | 1 |
[H+].C1=CC3=C([N]1N(C2=CC=NC=C2)CCC)C=CC=C3.[Cl-] | 1 |
C3=C(C(OC1C2CCN(C1)CC2)=O)C=CC=C3 | 1 |
C1=CC=CC=C1C3(C(N(C(C2=CC=CC=C2)=O)C(=O)NC3=O)=O)CC | 1 |
C2=C(C(NNC(C1=CC=CC=C1)=O)C)C=CC=C2 | 1 |
C3=C(C(N2CCN(CC1=CC=CC=C1)CC2)=O)OC4=C3C=CC=C4 | 1 |
C2=C(OCC1=NN=C(S1)C(C)C)C=CC3=C2OC(=O)C(=C3C)C | 1 |
[C@H](N(C(C(C1=CC=CC=C1)C2=CC=CC=C2)=O)C)(C3=CC=CC=C3)CN4CC[C@@H](C4)O | 1 |
[N]12C(=CC=C1)C4N(C3=C(C2)C=CC=C3)CCN(C4)C.O=C(O)\C=C/C(=O)O | 1 |
C3=C(N2CCN(CCCC(C1=CC=C(F)C=C1)O)CC2)C(=CC=C3)OC | 1 |
C1=CC(=NC2=C1C(C(=CN2CC)C(O)=O)=O)CC3=CC=CC=C3 | 1 |
CNCCCC2(C)C(=O)N(c1ccccc1)c3ccccc23 | 1 |
C(N1C(C(CC(C)C)NC1=S)=O)C=C | 1 |
[C@@H]1(CCCO1)[C@@H](CC2=CC=CC=C2)NCC | 1 |
C1=CC(=CN=C1N2C(C3=C(C2=O)N=CC=N3)OC(N4CCN(C)CC4)=O)Cl | 1 |
C1=C(Cl)C=CC2=C1C(=NO2)C([N]3C=CN=C3)C | 1 |
C4=C(C3=C(CCN2CCN(C1=C(C=CC=C1)OC)CC2)OC(N3)=O)C=CC(=C4)F | 1 |
C1=CC=CC(=C1C2=NCC(N(C3=C2C(=N[N]3C)C)C)=O)F | 1 |
C1=CC=CC2=C1C(=NS2)N5CCN(CCC4=CC3=C(NC(C3)=O)C=C4Cl)CC5 | 1 |
C1=C(C=CC=C1N3C(N(CCN2CC(C)(C)C2)CC3)=O)Cl | 1 |
[C@H]14[C@H]([C@@H]2[C@@H]3[C@H]([C@H]1C=C2)C=C3)C(=O)N(C4=O)CCCCN6CCN(C5=NC=CC=N5)CC6 | 1 |
C1=C(C(=C(C=C1)C)NC2=NCCCS2)C | 1 |
[C@]135[C@H]([C@H](N(CC1)CC2CCC2)CC4=C3C=C(O)C=C4)[C@H](CC(C5)=C)C | 1 |
C1=C(C(F)(F)F)C=CC=C1C2=CCN(CC2)CCC4=CC3=CC=CC=C3C=C4 | 1 |
C1=CC=CC(=C1OCC2CNCCO2)OCC | 1 |
C4=C(N3CCN(CCCCN1C(C2C(C(C1=O)C(=O)N(C2=O)CCCC)(C)C)=O)CC3)C(=CC=C4)OC | 1 |
C1=C(Cl)C=CC2=C1C(=NCC(=N2)NOCC=C)C3=CC=CC=C3Cl | 1 |
C2=C(C(N1CCCCCCC1)=O)C=C(OC)C(=C2OC)OC | 1 |
C3=C2N(CC1=CC=CC=C1)C(=O)\C(NNC2=CC=C3)=C(\N)N=O | 1 |
[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(COC(C6=CC7=C(O6)C=CC=C7)=O)=O | 1 |
[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(COC(C(CNC(C6=CC=CC=C6)=O)C)=O)=O | 1 |
[H+].C4=C(C2(N(C1=C(F)C=CC=C1)C(=O)CC)CCN(CC2)CCN3N=NN(C3=O)CC)C=CC=C4.[Cl-] | 1 |
[C@@]23([C@H]([C@H]1[C@H](OC(O1)(C)C)CO2)OC(O3)(C)C)CO[S](N)(=O)=O | 1 |
C1=C(Cl)C=CC2=C1C(=NCC(N2CC[S](C3=CC=C(C)C=C3)(=O)=O)=O)C4=CC=CC=C4Cl | 1 |
C1=CC=CC=C1CC(C)NCCC3C2=C(C=CC=C2)SC4=C3C=CC=C4 | 1 |
C1=C(OC)C(=CC2=C1[S](OC(C2)C(NC(CC(N(C)C)(C)C)C)=O)(=O)=O)OC | 1 |
C2=C1C(=NSC1=CC=C2)N5CCN(CCCCN3C(CC4(CC3=O)CCCC4)=O)CC5 | 1 |
C4=C(N3CCN(CCCCN2C(C1=C(C=CC=C1)NC2=O)=O)CC3)C(=CC=C4)SCCC | 1 |
C5=C2C1=C([NH]C=C1CC4C2=CC(CSC3=NC=CC=C3)CN4C)C=C5 | 1 |
C2=C(N1C(SCC1)=N)C(=CC(=C2)Cl)N | 1 |
C1=CC=CC4=C1N(C3CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)C(N4)=S | 1 |
C1=C(F)C=CC2=C1N4C(CN=C2C3=CC=CS3)CN(C)CC4 | 1 |
[H+].C2=C(C1(C(N(C)C)C=CCC1)C(OCC)=O)C=CC=C2.[Cl-] | 1 |
C2=C(OCC1OC(NCC1)=S)C=CC=C2 | 1 |
C1=CC(=CC2=C1C(C3=C(N(C)[S]2(=O)=O)C=CC=C3)NCCCCCCC(O)=O)Cl | 1 |
[C@@H]3(CN(CCC=C(C1=C(C=CS1)C)C2=C(C=CS2)C)CCC3)C(O)=O | 1 |
C(C2(C1CCCC=C1)C(NC(=S)NC2=O)=O)C=C | 1 |
C1=CC=CC3=C1C(N(C2C(NC(=O)CC2)=O)C3=O)=O | 1 |
C1=CC=CC2=C1CC3(CC2)NC(=O)NC3=O | 1 |
C3=C(C1=CCN(CCC)CC1)C2=CC(=CC=C2[NH]3)Cl | 1 |
C2=C(C1C(NCCN1)=O)SC=C2 | 1 |
[C@@H]2(C3=C([C@H](C1=CC=C(C=C1)F)C2)C=CC(=C3)C(F)(F)F)N4CCN(CCO)CC4 | 1 |
C3=C(CN2C1=NC(=NC(=C1CCC2=O)C)C)C=CC(=C3)C4=CC=CC=C4C5=N[NH]N=N5 | 1 |
C2=C(C1=NOC(=N1)C)N=C3[N]2C4=C(C(=N3)OC)CCCC4 | 1 |
[C@H]13[C@H]([C@H]2C[C@@H]1CC2)C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5.C(C(O)(C(=O)O)CC(=O)O)C(=O)O | 1 |
C1=CC=CC2=C1C3=C([N]2CC)C(SCC3)(CCN(C)C)C | 1 |
CN(C)CCCN2c1ccccc1C(=Nc3cccnc23)c4ccccc4 | 1 |
C4=C(C(N2CCN(CC(C1=CC=C(C(=C1)OC)OC)O)CC2)C3=CC=CC=C3)C=CC=C4 | 1 |
C1=NC5=C([N]1CCN4CCC(C2=C[NH]C3=C2C=CC=C3)CC4)C(N(C)C(N5C)=O)=O | 1 |
C1=CC=CC2=C1C(N(CC[S](NC(C)C)(=O)=O)C2=O)=O | 1 |
C1=CC=CC3=C1C(C2=CC=CC=C2)(SC3(C)C)CCCNC | 1 |
O=C3C1C(C2CCC1C2)C(=O)N3C4C(NC(=O)CC4)=O | 1 |
C1=C(C=CC=C1C2=NN(C)C(N2C)=S)F | 1 |
O=C1CCC(=O)N1CC1CCC2CN(CCN2C1)c1ncccn1 | 1 |
C1=CC(=CC=C1N2[S](CCCC2)(=O)=O)[S](N)(=O)=O | 1 |
C3=C(N2C(C(C1=CC=CC=C1)CC2=O)=O)C(=CC(=C3)[S](N)(=O)=O)Cl | 1 |
C1=C2C(=CC=C1\C=C\C(C(C)(C)C)O)OCO2 | 1 |
C(C1=NC2=C([N]1C)C(N(C)C(N2C)=O)=O)CCN3CCN(C(N(CC)CC)=O)CC3 | 1 |
C1=CC=CC2=C1C4(C3=C(OC2)C=CC=C3)OC(CN(C)C)CO4 | 1 |
C1=CC=CC=C1N2C4(C(NC2)=O)CCN(CC\C=C(C3=CC=C(F)C=C3)\C)CC4 | 1 |
C4=C(N1C3(C(NC1)=O)CCN(CCCOC2=CC=C(C=C2)F)CC3)C=CC=C4 | 1 |
[C@]24(C[C@@H]([C@@H](N(C(CC1=CC(=C(Cl)C=C1)Cl)=O)C)CC2)N3CCCC3)CCCO4 | 1 |
C1=CC=C(C(=C1C)C(NC2=NOC(=C2)C)=O)C | 1 |
C1=CC(=CC=C1C2(C(CC(C)C)N(C)C)CCC2)Cl | 1 |
C1=CC=NC2=C1C(C3=C2N=CC=C3)(CC4=CC=NC=C4)CC5=CN=CC=C5.O | 1 |
C1=CC=CC3=C1C4=C(C2=C(C=CC=C2)C3)CN(C)CC4 | 1 |
C2=C(C1=C(C=CC(=C1)Cl)[N]2C3=CC=C(C=C3)F)C5CCN(CCN4C(NCC4)=O)CC5 | 1 |
N#Cc5ccc4Oc1ccccc1C2=C(CCN(CC2)CC3CCCC3)c4c5 | 1 |
[C@@H]2(OC1=C(C=CC=C1)CO)O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO | 1 |
CON=C(C#N)C1CN2CCC1CC2 | 1 |
C1=CC(=CC=C1C(CCCN3CCC2(C(N(C)C(C2)=O)=O)CC3)=O)F | 1 |
[C@@H]25C(=C[C@@H](CN1CC(NC(C1)=O)=O)CN2C)C3=CC=CC4=C3C(=C[NH]4)C5 | 1 |
C1=C(C(=CC=C1C2CNC(C2)=O)OC)OC3CCCC3 | 1 |
C3=C(C2C(NC(=O)C1NC(CC1)=O)C2)C=CC=C3 | 1 |
C3=C(C2CN1C(CCN=C1C2)=O)C=CC=C3 | 1 |
[C@@H]3(N(C1CCC1)C2CCC2)CC4=C(OC3)C(=CC=C4C(=O)N)F | 1 |
C1=CC=CC=C1C2=NCC(NC3=C2[N](N=C3C)CC)=O | 1 |
CC4CN(CCCn2c1ccccc1c3ccccc23)CC(C)N4 | 1 |
C2=C([N]1C(=NC(=N1)C(N(C)C)=O)CNC(CN)=O)C(=CC(=C2)Cl)C(C3=C(C=CC=C3)Cl)=O | 1 |
C3(NC(N1C2=C(C(C)(C)C1)C=CC=C2)=O)C[C@@H]4N(C)[C@H](C3)CC4 | 1 |
C1=CC(=CC(=C1NC(OCC)=O)N)NCC2=CC=C(C=C2)F | 1 |
C1=CC=CC=C1N(C2(CCN(CCC(OC)=O)CC2)C(OC)=O)C(CC)=O | 1 |
C1=CC(=CC3=C1N(C2=NC(=O)CO2)CCN=C3C4=CC=CC=C4Cl)Cl | 1 |
[C@@H]1(C2=C(CC1)C=CC=C2)NCC#C | 1 |
C1=CC=CC=C1CC2(C3(C(C)(C)C(C2)CC3)C)OCCN(C)C | 1 |
C1=CC=C(C2=C1CC3C(C2)CC(N[S](N(CC)CC)(=O)=O)CN3CCC)O | 1 |
[C@@]45(C1=C(C=CC(=C1)OC(N3CC2=CC=CC=C2CC3)=O)N([C@H]4N(C)CC5)C)C | 1 |