smiles
stringlengths 3
199
| activity
float64 0
1
|
|---|---|
[Br-].CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3 | 0 |
C1=CC=CC=C1C(C(OC2CC3[N+](C(C2)CC3)(C)[O-])=O)CO | 1 |
[Cl-].N[C@@H]1C[C@H]1c2ccccc2.[H+] | 1 |
[C@]1([C@H](C1)CN)(C(=O)N(CC)CC)C2=CC=CC=C2.[H+].[Cl-] | 1 |
COc1cc2CCN3CC(CC(C)C)C(=O)CC3c2cc1OC | 1 |
C1=C(OC)C(=CC3=C1C2N(CC(CC(C)C)C(C2)=O)CC3)OC | 1 |
Nc1c2CCCCc2nc3ccccc13 | 1 |
C1=CC=CC2=C1C(=C3C(=N2)CCCC3O)N | 1 |
c12[C@]34[C@@]56[C@H]([N@@](CC7CC7)CC4)Cc2ccc(c1O[C@H]3[C@](OC)([C@H](C5)[C@](C(C)(C)C)(C)O)CC6)O | 1 |
[C@]235[C@@]67[C@H](N(CC1CC1)CC2)CC4=C3C(=C(C=C4)O)O[C@H]5[C@](OC)([C@H](C6)C(C)(C)O)CC7 | 1 |
Fc1ccccc1C2=NCC(=S)N(CC(F)(F)F)c3ccc(Cl)cc23 | 1 |
C1=C(Cl)C=CC2=C1C(=NCC(=S)N2C)C3=CC=CC=C3 | 1 |
CNCCCC1c2ccccc2C=Cc3ccccc13 | 1 |
C1=CC=CC3=C1C(C2=C(C=CC=C2)C=C3)C(N)=O | 1 |
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@@H](CC[C@]67O)C8=CC(=O)OC8)C4 | 0 |
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4 | 0 |
OC1=C(CC2=C(O)Oc3ccccc3C2=O)C(=O)c4ccccc4O1 | 0 |
CCOC(=O)C(C1=C(O)Oc2ccccc2C1=O)C3=C(O)Oc4ccccc4C3=O | 0 |
O=C1Oc2ccccc2C=C1 | 0 |
CC1=CC(=O)Oc2cc(O)ccc12 | 0 |
COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC | 0 |
C1=C3C(=C(C(=C1)CNC2=CC(=C(C(=C2)OC)OC)OC)C)C(=NC(=N3)N)N | 1 |
Clc1ccc2N(CC3CC3)C(=O)CN=C(c4ccccc4)c2c1 | 1 |
C1=C(Cl)C=CC2=C1C(=NCC(N2CC3CC3)=O)C4=CC=CC=C4F | 1 |
NC(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N3CCCCC3 | 1 |
C1=CC(=CC=C1C(CCCN3CCC(N2CCCCC2)(CC3)C(CC)=O)=O)F | 1 |
Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4ccccc34)c5ccc(F)cc5 | 1 |
Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4cc(Cl)ccc34)c5ccc(F)cc5 | 1 |
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23 | 0 |
[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)C(C3)=O)CC[C@@]4(C(COC(C)=O)=O)O)C | 1 |
CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 | 1 |
[C@@]12(C3=C(N(C)[C@H]1N(C)CC2)C=CC(=C3)OC(NCCCCCCC)=O)C | 1 |
CN1CCN(CC1)C2=Nc3ccccc3Cc4ccccc24 | 1 |
C1=CC=CC3=C1C(=NC2=C(C=CC(=C2)F)C3)N4CCN(C)CC4 | 1 |
[Na+].Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cnnn4)C3=O)C([O-])=O)nn1 | 0 |
OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cn3cnnn3)C(=O)N12)CSc4scnn4 | 0 |
NC(CC=C)c1ccccc1c2noc3c2cccc3 | 1 |
c1ccc(c(c1)[C@H](CC=C)N)c1c2c(on1)cccc2 | 1 |
CO[C@]1(NC(=O)Cc2sccc2)[C@H]3SCC(=C(N3C1=O)C(O)=O)COC(N)=O | 1 |
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3sccc3)C2=O)C(O)=O | 0 |
c12c3c(C(NC(C)=O)CCc2cc(c(c1OC)OC)OC)cc(=O)c(cc3)OC | 1 |
COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(C)=O | 0 |
N1(Cc2cccc(OCCCNc3ccccn3)c2)CCCCC1 | 1 |
C1CN(CCC1)Cc1cccc(c1)OCCCNc1ncccc1 | 1 |
c12c(nc([nH]1)NC(OC)=O)cc(SCCC)cc2 | 1 |
CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 | 1 |
[O-][N+](C1=CC=NC1NCCSCc2ccccn2)=O | 1 |
[O-][N+](C1=CC=NC1NCCSCc2ncccc2Br)=O | 1 |
N1(Cc2cc(OCCCNc3oc4ccccc4n3)ccc2)CCCCC1 | 1 |
C1CN(CCC1)Cc1cccc(c1)OCCCNc1nc2c(o1)cccc2 | 1 |
C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N | 1 |
NC(=O)N1c2ccccc2C3OC3c4ccccc14 | 1 |
N1(Cc2cc(OCCCNc3nccs3)ccc2)CCCCC1 | 1 |
C1CN(CCC1)Cc1cccc(c1)OCCCNc1nccs1 | 1 |
[Cl-].CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13.[H+] | 1 |
CNC2CCC(c1ccccc1)c3ccccc23 | 1 |
COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 | 1 |
COc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4C=C)c2c1 | 0 |
CC(C)(C)OC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CS3)C | 1 |
CN1Cc2n(cnc2C(=O)OC(C)(C)C)c3ccsc3C1=O | 1 |
c1ccc(C(NCCCOc2cc(CN3CCCCC3)ccc2)=O)cc1 | 1 |
C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)c1ccccc1 | 1 |
FC(F)(F)c1c(Cl)nc(N2CCNCC2)cc1 | 1 |
C1NCCN(C1)c1ccc(c(n1)Cl)C(F)(F)F | 1 |
CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12 | 1 |
C1=C(C2=C(C(=C1)OC)CCCC2N(C)C)Cl | 1 |
c1cc2c(cc(CC3=CNC(=NC3=O)NCCSCc3oc(cc3)CN(C)C)cc2)cc1 | 0 |
c1c(oc(c1)CN(C)C)CSCCNc1nc(c(c[nH]1)Cc1cc2c(cc1)cccc2)=O | 0 |
CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1 | 1 |
CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4 | 0 |
CCN1N=NN(CCN2CCC(CC2)(COC)N(C(=O)CC)c3ccccc3)C1=O | 1 |
[C@@H]3(N(C1=C(C=CC=C1)F)C(COC)=O)[C@@H](CN(CCN2C(N(CC)N=N2)=O)CC3)C | 1 |
C1N(C(CC2CCCCC12)C(NC(C)(C)C)=O)CC(C(Cc1ccccc1)NC(C(NC(c1nc2c(cccc2)cc1)=O)CC(N)=O)=O)O | 1 |
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)c4ccc5ccccc5n4 | 0 |
COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O | 1 |
C1=CC=CC2=C1N(C(CC(S2)C3=CC=CC=C3)=O)CCN(C)C | 1 |
C1=C(OC)C(=CC2=C1C(=[N+](C(=C2CC)C)[NH-])C3=CC=C(C(=C3)OC)OC)OC | 1 |
[O+]1=N[N](C=C1[N-]C(NC2=CC=CC=C2)=O)C(CC3=CC=CC=C3)C | 1 |
C1=C(Cl)C(=C(C2=C1NC(=O)C(N2)=O)[N+](=O)[O-])Cl | 1 |
C3=C(C1=NCCN=C2N(NC(=C12)C)C)C=CC=C3Cl | 1 |
C3=C(N2C1=C([N](C)N=C1C)N(C(=O)CC2=O)C)C=CC=C3 | 1 |
C2=N[N]1C(=CC=NC1=C2C#N)C3=CC(=CC=C3)N(C(C)=O)CC | 1 |
[C@@H]1(C[C@H]3[C@H]2[C@@]1(O[C@H](O[C@H]2OC)[C@@H]3C)CN4CCCCC4)O | 1 |
[C@H]13N([C@H](CC(C1)NC(C2=CC=CC(=C2OC)OC)=O)CC3)CC4=CC=CC=C4 | 1 |
[C@H]2(C1=CC(=C(OC)C=C1CCN(C2)C)OC)C3=CC=CC=C3 | 1 |
C1=CC=CC(=C1N3CCN(CCCOC2=CC=CC=N2)CC3)C | 1 |
C1=CC(=CC=C1B2OCC(CCC)(C)CO2)C | 1 |
C1=C(SC=C1)C2(C(CCCC2)=O)NCC | 1 |
C1=CSC2=C1N(C3=C(C=C2)C=CC=C3)CCCN(C)C | 1 |
C1=CC=CC(=C1CC2=CC=CS2)OCC3OCCNC3.O=C(O)\C=C/C(=O)O | 1 |
C3=C2C(=NC1=CSC=C1C(/C2=CS3)=C/C#N)N4CCN(C)CC4 | 1 |
C1=CC=CC3=C1C(N(C2C(NCCC2)=O)[S]3(=O)=O)=O | 1 |
C1=CC=CC=C1N2C5(C(NC2)=O)CCN(CC4OC3=C(C=CC=C3)OC4)CC5 | 1 |
[C@@H]3(C1=CC=C(Cl)C=C1)[C@H]2CC[C@@H](C2)C34CCC(=N4)N5CCOCC5 | 1 |
C3=C(C2=C(N=C(N1CCN(C)CC1)N=C2)N)C(=C(C=C3Cl)Cl)Cl | 1 |
C4=C(C(C3CCN(CCC1=C(N=C2N(C1=O)CCS2)C)CC3)=O)C=CC(=C4)F | 1 |
C1=CC=CC2=C1N=C(S2)N(C4CCN(CC(COC3=CC=C(C=C3)F)O)CC4)C | 1 |
C1=C(C(N)=O)N=N[N]1CC2=C(C=CC=C2F)F | 1 |
C4=C(C(N2CCN(\N=C\C1=NC(=CC=C1)C)CC2)C3=CC=CC=C3)C=CC=C4 | 1 |
O=C1N2C(CC1)CCC2=O | 1 |