smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
c1ccc(-c2ccc(-c3cc4ccccc4[nH]3)cc2)cc1 | CI | 0 |
O=C1OCC2C(O)CCCCCN12 | CI | 0 |
O=C1NC(C(CCCCCO)OC(=O)c2ccccc2)CO1 | CI | 0 |
CC(C)(C)OC(=O)N1CCC(NC(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)CC1 | CI | 0 |
CCOC(=O)C1(C(=O)OCC)CC(=O)C2(C1)OCCC1OC(=O)CC12 | CI | 0 |
CCOC(=O)C1(C(=O)OCC)CC23OCCC(=O)C2C2C(=O)OC(C)(C)OC23C1 | CI | 0 |
NC(=S)NN=Cc1cc(CN2CCOCC2)c(N)cn1 | CI | 0 |
Cc1ccc(Nc2[c-](C#N)[n+](=O)c3cc(Cl)ccc3[n+]2[O-])cc1 | CI | 0 |
O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2 | CI | 0 |
Cc1c2c(n(CCc3ccc(Cl)cc3)c1C)NC(c1ccccc1)C(C#N)S2(=O)=O | CI | 0 |
Cc1oc2c(c1C)S(=O)(=O)C(C#N)C(c1ccccc1)N2 | CI | 0 |
Cc1oc2c(c1C)S(=O)(=O)C(C#N)=C(c1ccccc1)N2 | CI | 0 |
Cc1oc(N)c(S(=O)(=O)c2cc3ccccc3[n+]([O-])c2N)c1C | CI | 0 |
N#CC1=CNc2sccc2S1(=O)=O | CI | 0 |
Cc1c2c(n(Cc3ccccn3)c1C)NN=C(C#N)S2(=O)=O | CI | 0 |
Cc1c2c(n(CC(c3ccccc3)c3ccccc3)c1C)NN=C(C#N)S2(=O)=O | CI | 0 |
COC(=O)C1CCC(=S)N1C(=O)c1ccccc1 | CI | 0 |
COC(=O)C1CC=C(SC(=O)c2ccccc2)N1C(=O)c1ccccc1 | CI | 0 |
COC(=O)C1CCC(=S)N1C(=O)OCc1ccccc1 | CI | 0 |
COC(=O)C1CC(=CN(C)C)C(=S)N1 | CI | 0 |
CC=C1CC(C(=O)OC)N(C(=O)OCc2ccccc2)C1=S | CI | 0 |
CCCc1[nH]c2ccccc2c1-c1c(CCC)[nH]c2ccccc12 | CI | 0 |
O=S(=O)(c1ccccc1)C1CC(c2nc3ccccc3[nH]2)=NO1 | CI | 0 |
COC(C(=O)OCC1C2OC(c3cc4c(cc32)OCO4)C1COC(C)=O)(c1ccccc1)C(F)(F)F | CI | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)NC(C)C(=O)NC(C(=O)NC(C=O)Cc1ccccc1)C(C)C | CI | 0 |
O=C1OCC2C(=O)OCC12 | CI | 0 |
O=C1N(Cc2ccccc2)C2CSCC2N1Cc1ccccc1 | CI | 0 |
O=S1(=O)CC(NCc2ccccc2)C(NCc2ccccc2)C1 | CI | 0 |
CC12CCC(C(=O)O1)C(C)(C)O2 | CI | 0 |
CC1(C)OCC(C=CC(O)CC2(C)OCCO2)CO1 | CI | 0 |
CC(O)=C1C(=O)CCC1=O | CI | 0 |
CC1(C)OCC=CCO1 | CI | 0 |
CC12CCC(C(=O)OC1=O)C(C)(C)O2 | CI | 0 |
C=C(C1(O)CC2C(CCC2(OC)OC)C2c3ccccc3OC21)[Si](C)(C)C | CI | 0 |
NC(=O)NN=C1CC2CCCCC2C1 | CI | 0 |
COc1cc2c(cc1OC)C1CNC(C2)c2cc(OC)c(OC)cc21 | CI | 0 |
O=C(C=Cc1ccc2c(c1)OCO2)NCCc1ccco1 | CI | 0 |
Cl.c1ccc(SC(CNCCc2ccco2)c2ccc3c(c2)OCO3)cc1 | CI | 0 |
COc1cc2c(cc1OC)CC(=NO)c1cc(OC)c(OC)cc1C=C2 | CI | 0 |
COc1cc2c(cc1OC)CC(N=[N+]=[N-])c1cc(OC)c(OC)cc1C=C2 | CI | 0 |
CC12OC3(C4OC41)C(C(=O)N1CCOC13C)C2Cl | CI | 0 |
COc1ccc(CC(CO)NC(=O)OCc2ccccc2)cc1Oc1ccc(CC(CO)NC(=O)OCc2ccccc2)cc1 | CI | 0 |
CC12OC3(C(CO[Si](C)(C)C(C)(C)C)OC(=O)C3C1S(=O)(=O)c1ccccc1)C(O)C2O | CI | 0 |
COC12OC3(C(CO[Si](C)(C)C(C)(C)C)OC(=O)C3C1C(=O)Oc1ccccc1)C1OC12 | CI | 0 |
COC(=O)N1CC2C3C4CC(C(c5ccccc5)=C4c4ccccc4)C3C21 | CI | 0 |
Cc1c(C=NNC(=S)N2CCCCC2)c(=O)n(-c2ccccc2)n1C | CI | 0 |
CC(=NNC(=S)N1CCN(C(=S)NN=C(C)c2ccccn2)CC1)c1ccccn1 | CI | 0 |
S=C(NN=C(C(=NNC(=S)N1CCCCC1)c1ccccn1)c1ccccn1)N1CCCCC1 | CI | 0 |
Clc1cc(NN=C(c2ccccc2)c2ccccn2)ncn1 | CI | 0 |
CC(=NOc1cc(Cl)ncn1)c1ccccn1 | CI | 0 |
CC(=NNc1ncnc2ccccc12)c1ccccn1 | CI | 0 |
C=COC(=O)N1C2CCCC(Cl)(C(C)=O)C1CC2 | CI | 0 |
COC(=O)C(C)(C)OCc1ccc(C2NC(=O)N(c3cccc(Cl)c3)C(=O)N2c2cccc(Cl)c2)cc1 | CI | 0 |
CNc1ncnc2c1nc(NC1CCCC1)n2C1OC(CO)C(O)C1O | CI | 0 |
N#CC1=C(Nc2ccccc2)SC=C(c2ccccc2)N=C1NCc1ccccc1 | CI | 0 |
CCCNC1=NC(C)=CSC(Nc2ccccc2)=C1C#N | CI | 0 |
CC1(C)OC(CO)C(C(O)C(O)C2SCCCS2)O1 | CI | 0 |
CC1(C)OC2COC(C)(C)OC(C3SCCCS3)C2O1 | CI | 0 |
CCOC1=NC(O)c2cccn2-c2sccc21 | CI | 0 |
COc1ccc(CCN(C)C(=O)CC(C#N)(c2ccccc2)c2ccc(OC)c(OC)c2)cc1OC | CI | 0 |
O=C1CC(Sc2ccccc2)C2(OCCO2)C2ON3CCCCC3C12 | CI | 0 |
O=C1CC(Sc2ccccc2)C2(OCCO2)C(Sc2ccccc2)C1 | CI | 0 |
CC1OC(=O)C2N=NN(Cc3ccccc3)C12 | CI | 0 |
O=C1OCCC12CN(Cc1ccccc1)N=N2 | CI | 0 |
CC(=O)c1cc2sc3ccccc3c2[nH]1 | CI | 0 |
CC(=O)OCC1OC(N2C(=S)NC(C(O)C(O)C(O)CO)C2O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)OCC1OC(OCC2OC(N3C(=S)NC(C(O)C(O)C(O)CO)C3O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CCCC1(n2c(=O)c3ccc4c(=O)n(C5(CCC)CCCCC5)c5ccc(c2=O)c3c45)CCCCC1 | CI | 0 |
CC(C)(C)c1ccccc1-n1c(=O)c2ccc3c(=O)n(-c4ccccc4C(C)(C)C)c4ccc(c1=O)c2c34 | CI | 0 |
CCOC(=O)c1oc2cc3c(c4c2c1c1ccccc1n4C)C=CC(C)(C)O3 | CI | 0 |
CCOC(=O)C12C3C=CC(CC3)C1(C(=O)c1ccccc1)C(=O)C(=O)N2c1ccccc1 | CI | 0 |
CCOC(=O)C12C(=C(c3ccccc3)OC3C=CCCC31)C(=O)C(=O)N2c1ccccc1 | CI | 0 |
O=S1c2ccccc2SCSc2ccccc21 | CI | 0 |
[Cl-].c1ccc2c(c1)SC1Sc3ccccc3[S+]21 | CI | 0 |
O=C(O)C(Cc1ccccc1)NCCN1CCCC1C(=O)O | CI | 0 |
COC(=O)C1CCCN1CCN1CCCC1C(=O)OC.Cl | CI | 0 |
CCOC(=O)C=C(OCC)C1C(C(=O)c2ccc(Cl)cc2)C1C(=CC(=O)OCC)OCC | CI | 0 |
CCC(C)C(NC(=O)C(CCCC(N)=O)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C1CCCN1C(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CCCC(N)=O)NC(=O)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(COC1OC(CO)C(O)C(O)C1NC(C)=O)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(C)O)C... | CI | 0 |
CCC(C)C(NC(=O)C(N)CCCNC(=N)N)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CCCCN)C(N)=O)C(C)CC)C(C)OC1OC(CO)C(O)C(O)C1NC(C)=O)C(C)C | CI | 0 |
CCC(C)C(NC(=O)C(CCCCN)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C1CCCN1C(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(=O)NC1OC(CO)C(O)C(O)C1NC(C)=O)C(C)O)C(C)CC... | CI | 0 |
CCC(C)C(NC(=O)C(CCCCN)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C1CCCN1C(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(COC1OC(CO)C(O)C(O)C1NC(C)=O)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(C)O)C(C)CC... | CI | 0 |
CCC(C)C(NC(=O)CNC(=O)C(Cc1c[nH]cn1)NC(=O)C(NC(=O)C(CS)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)CNC(=O)C(NC(=O)CN)C(C)O)C(C)O)C(C)C)C(C)O)C(C)C)C(C)O)C(=O)NC(CCCNC(=N)N)C(N)=O | CI | 0 |
CCC(C)C(NC(=O)CNC(=O)C(Cc1c[nH]cn1)NC(=O)C(NC(=O)C(CS)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(=O)NC1OC(CO)C(O)C(O)C1NC(C)=O)NC(=O)C(NC(=O)C(CS)NC(=O)C1CCCN1C(=O)CNC(=O)C(NC(=O)CN)C(C)O)C(C)O)C(C)C)C(C)O)C(C)C)C(C)O)C(=O)NC(CCCNC(=N)N)C(N)=O | CI | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)OCC3CCC(n4ccc(=N)[nH]c4=O)O3)O2)c(=O)[nH]c1=O | CA | 1 |
CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2CCC(COP(=O)(O)OCC3CCC(n4cnc5c(O)ncnc54)O3)O2)c(=O)n1 | CA | 1 |
O=C1CC(O)C(=O)[OH+][Pt-2]2(NCCN2)[OH+]1 | CI | 0 |
CCn1cc[n+]([Pt-2]2([n+]3ccn(CC)c3)[OH+]C(=O)CC(O)C(=O)[OH+]2)c1 | CI | 0 |
COc1ccc(C(=C2C=CC=C2)c2ccc(OC)cc2)cc1 | CI | 0 |
O=[N+]([O-])C(=CC1CCCCC1)C(=CC1CCCCC1)[N+](=O)[O-] | CI | 0 |
O=[N+]([O-])C(=Cc1cccs1)C(=Cc1cccs1)[N+](=O)[O-] | CI | 0 |
O=[N+]([O-])C(=Cc1cccc2ccccc12)C(=Cc1cccc2ccccc12)[N+](=O)[O-] | CI | 0 |
CC1(C)CC(=O)c2c(nc3ccc4ccccc4c3c2-c2ccc(NC(=O)CCCCCCCCC(=O)Nc3ccc(-c4c5c(nc6ccc7ccccc7c46)CC(C)(C)CC5=O)cc3)cc2)C1 | CI | 0 |
CC1(C)CC(=O)c2c(nc3ccc4ccccc4c3c2-c2ccc(NC(=O)CCCCC(=O)Nc3ccc(-c4c5c(nc6ccc7ccccc7c46)CC(C)(C)CC5=O)cc3)cc2)C1 | CI | 0 |
CC1(C)CC(=O)c2c(nc3ccc4ccccc4c3c2-c2ccc(NC(=O)CCCC(=O)Nc3ccc(-c4c5c(nc6ccc7ccccc7c46)CC(C)(C)CC5=O)cc3)cc2)C1 | CI | 0 |
CC(=C(c1ccccc1)c1ccccc1)N1C(=O)CC(=O)N1C | CI | 0 |
O=C1CC(=O)N(c2ccccc2)N1C(=Cc1ccccc1)c1ccccc1 | CI | 0 |
CN1C(=O)CC(=O)N1C(=Cc1ccccc1)c1ccccc1 | CI | 0 |
Cc1cn(COCC[Se]c2ccccc2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC([N+](=O)[N-]Nc3ccc([N+](=O)[O-])cc3)C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O | CI | 0 |
CC(C)(C)[Si](C)(C)OC1C(C[N+]([O-])=NNc2ccc([N+](=O)[O-])cc2)OC(n2ccc(=O)[nH]c2=O)C1O[Si](C)(C)C(C)(C)C | CI | 0 |
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