smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
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)C(C)CC)C(C)C)C(C)OC1OC(CO)C(O)C(O)C1NC(C)=O)C(C)CC)C(=O)NCOC#N | 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)C(C)CC)C(C)C)C(C)O)C(C)CC)C(=O)NCC(N)=O | 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 | 0 |
CCC(C)C(NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(NC(=O)C(N)CC(C)C)C(C)O)C(C)C)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(N)=O | 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(C)CC)C(C)CC)C(C)C)C(C)O)C(C)CC)C(=O)NCC(N)=O | 0 |
CCOC(=O)C=C(OCC)C1C(C(=O)c2ccc(Cl)cc2)C1C(=CC(=O)OCC)OCC | 0 |
COC(=O)C1CCCN1CCN1CCCC1C(=O)OC.Cl | 0 |
O=C(O)C(Cc1ccccc1)NCCN1CCCC1C(=O)O | 0 |
[Cl-].c1ccc2c(c1)SC1Sc3ccccc3[S+]21 | 0 |
O=S1c2ccccc2SCSc2ccccc21 | 0 |
CCOC(=O)C12C(=C(c3ccccc3)OC3C=CCCC31)C(=O)C(=O)N2c1ccccc1 | 0 |
CCOC(=O)C12C3C=CC(CC3)C1(C(=O)c1ccccc1)C(=O)C(=O)N2c1ccccc1 | 0 |
CCOC(=O)c1oc2cc3c(c4c2c1c1ccccc1n4C)C=CC(C)(C)O3 | 0 |
CC(C)(C)c1ccccc1-n1c(=O)c2ccc3c(=O)n(-c4ccccc4C(C)(C)C)c4ccc(c1=O)c2c34 | 0 |
CCCC1(n2c(=O)c3ccc4c(=O)n(C5(CCC)CCCCC5)c5ccc(c2=O)c3c45)CCCCC1 | 0 |
Cl.NCCCNOCCCN | 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 | 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 | 0 |
CC(=O)c1cc2sc3ccccc3c2[nH]1 | 0 |
O=C1OCCC12CN(Cc1ccccc1)N=N2 | 0 |
CC1OC(=O)C2N=NN(Cc3ccccc3)C12 | 0 |
O=C1CC(Sc2ccccc2)C2(OCCO2)C(Sc2ccccc2)C1 | 0 |
O=C1CC(Sc2ccccc2)C2(OCCO2)C2ON3CCCCC3C12 | 0 |
COc1ccc(CCN(C)C(=O)CC(C#N)(c2ccccc2)c2ccc(OC)c(OC)c2)cc1OC | 0 |
CCOC(=O)c1c[nH]c(C(=O)OCC)c1-c1cccn1-c1ccccc1 | 0 |
CCOC1=NC(O)c2cccn2-c2sccc21 | 0 |
CNC1=Nc2ccccc2C(=S)N2CSCC12 | 0 |
OCCNC1=Nc2ccc(Cl)cc2C(=S)N2CSCC12 | 0 |
CC1(C)OC2COC(C)(C)OC(C3SCCCS3)C2O1 | 0 |
CC1(C)OC(CO)C(C(O)C(O)C2SCCCS2)O1 | 0 |
CCCNC1=NC(C)=CSC(Nc2ccccc2)=C1C#N | 0 |
N#CC1=C(Nc2ccccc2)SC=C(c2ccccc2)N=C1NCc1ccccc1 | 0 |
CNc1ncnc2c1nc(NC1CCCC1)n2C1OC(CO)C(O)C1O | 0 |
COC(=O)C(C)(C)OCc1ccc(C2NC(=O)N(c3cccc(Cl)c3)C(=O)N2c2cccc(Cl)c2)cc1 | 0 |
CC(C)CC1C(OCc2ccccc2)COS(=O)N1C(C)c1ccccc1 | 0 |
C=COC(=O)N1C2CCCC(Cl)(C(C)=O)C1CC2 | 0 |
CC(=NNc1ncnc2ccccc12)c1ccccn1 | 0 |
CC(=NOc1cc(Cl)ncn1)c1ccccn1 | 0 |
Clc1cc(NN=C(c2ccccc2)c2ccccn2)ncn1 | 0 |
C(=NNc1ccc2ccccc2n1)c1ccccn1 | 0 |
CC(=NNc1ccc2ccccc2n1)c1ccccn1 | 0 |
CC(=NNC(=S)N1CCCCC1)C(C)=NNC(=S)N1CCCCC1 | 0 |
CC(=NNC(=S)N1CCCCCC1)C(C)=NNC(=S)N1CCCCCC1 | 0 |
CN(C)C(=S)NN=CC=NNC(=S)N(C)C | 0 |
S=C(NN=CC=NNC(=S)N1CCCCC1)N1CCCCC1 | 0 |
S=C(NN=CC=NNC(=S)N1CCCCCC1)N1CCCCCC1 | 0 |
CC(C=NNC(=S)N(C)C)=NNC(=S)N(C)C | 0 |
CC(C=NNC(=S)N1CCCCC1)=NNC(=S)N1CCCCC1 | 0 |
CN(C)C(=S)NN=CC(=NNC(=S)N(C)C)c1ccccc1 | 0 |
S=C(NN=CC(=NNC(=S)N1CCCCC1)c1ccccc1)N1CCCCC1 | 0 |
CNC(=S)NN=C(C)C(=NNC(=S)NC)c1ccccc1 | 0 |
CC(=NNC(=S)N(C)C)C(=NNC(=S)N(C)C)c1ccccc1 | 0 |
CC(=NNC(=S)N1CCCCC1)C(=NNC(=S)N1CCCCC1)c1ccccc1 | 0 |
CNC(=S)NN=C(C(=NNC(=S)NC)c1ccccn1)c1ccccn1 | 0 |
CN(C)C(=S)NN=C(C(=NNC(=S)N(C)C)c1ccccn1)c1ccccn1 | 0 |
S=C(NN=C(C(=NNC(=S)N1CCCCC1)c1ccccn1)c1ccccn1)N1CCCCC1 | 0 |
CC(=NNC(=S)N1CCN(C(=S)NN=C(C)c2ccccn2)CC1)c1ccccn1 | 0 |
Cc1c(C=NNC(=S)N2CCCCC2)c(=O)n(-c2ccccc2)n1C | 0 |
Cc1ccc(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 | 0 |
Cc1c(NC(=S)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C | 0 |
Cc1c(NC(=S)Nc2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C | 0 |
COc1ccc(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 | 0 |
COC1(OC)C2(Cl)CC(OC(C)=O)C1(Cl)C(Cl)=C2Cl | 0 |
COC(=O)N1CC2C3C4CC(C(c5ccccc5)=C4c4ccccc4)C3C21 | 0 |
COc1cc(C(O)(CC#N)c2cc3c(cc2Br)OCO3)cc(OC)c1OC | 0 |
COC12OC3(C(CO[Si](C)(C)C(C)(C)C)OC(=O)C3C1C(=O)Oc1ccccc1)C1OC12 | 0 |
CC12OC3(C(CO[Si](C)(C)C(C)(C)C)OC(=O)C3C1S(=O)(=O)c1ccccc1)C(O)C2O | 0 |
COC12OC3(C(CO[Si](C)(C)C(C)(C)C)OC(=O)C3C1S(=O)(=O)c1ccccc1)C1OC12 | 0 |
COC12OC3(C(CO)OC(=O)C3C1S(=O)(=O)c1ccccc1)C1OC12 | 0 |
COc1ccc(CC(CO)NC(=O)OCc2ccccc2)cc1Oc1ccc(CC(CO)NC(=O)OCc2ccccc2)cc1 | 0 |
CC12OC3(C4OC41)C(C(=O)N1CCOC13C)C2Cl | 0 |
COc1cc2c(cc1OC)C1OC(c3cc(OC)c(OC)cc3C1OC(C)=O)C2OC(C)=O | 0 |
COc1cc2c(cc1OC)C1Cc3cc(OC)c(OC)cc3C(C2)O1 | 0 |
COc1cc2c(cc1OC)CC(N=[N+]=[N-])c1cc(OC)c(OC)cc1C=C2 | 0 |
COc1cc2c(cc1OC)CC(=NO)c1cc(OC)c(OC)cc1C=C2 | 0 |
COc1cc2c(cc1OC)C(CCl)c1cc(OC)c(OC)cc1C=C2 | 0 |
COc1cc2c(cc1OC)C1C=NC(C2)c2cc(OC)c(OC)cc21 | 0 |
Cl.c1ccc(SC(CNCCc2ccco2)c2ccc3c(c2)OCO3)cc1 | 0 |
O=C(C=Cc1ccc2c(c1)OCO2)NCCc1ccco1 | 0 |
COc1cc2c(cc1OC)C1CNC(C2)c2cc(OC)c(OC)cc21 | 0 |
NC(=O)NN=C1CC2CCCCC2C1 | 0 |
C=C(C1(O)CC2C(CCC2(OC)OC)C2c3ccccc3OC21)[Si](C)(C)C | 0 |
CC1(C(=O)O)CCC(C(=O)O)C(C)(C)O1 | 0 |
CC12CCC(C(=O)OC1=O)C(C)(C)O2 | 0 |
CC1(C)OCC=CCO1 | 0 |
COC1OC(=O)C(OC)C(OC)C1OC | 0 |
COC(=O)C1C(C(=O)OC)N(Cc2ccccc2)C(=O)N1Cc1ccccc1 | 0 |
CC(O)=C1C(=O)CCC1=O | 0 |
CN1Cc2cc(O)c(O)cc2C(O)C1 | 0 |
CC1(C)OCC(C=CC(O)CC2(C)OCCO2)CO1 | 0 |
CC12CCC(C(=O)O1)C(C)(C)O2 | 0 |
O=S1(=O)CC(NCc2ccccc2)C(NCc2ccccc2)C1 | 0 |
O=C1N(Cc2ccccc2)C2CSCC2N1Cc1ccccc1 | 0 |
O=C1OCC2C(=O)OCC12 | 0 |
CCOC(=O)NC1CS(=O)(=O)CC1Cl | 0 |
CCOC(=O)C1(C(=O)OCC)COC(C)(C)OC1 | 0 |
O=C(C=Cc1ccccc1)Oc1ccc(C=C2CCCCC2=O)cc1 | 0 |
O=C(C=Cc1ccc(Cl)cc1)Oc1ccc(C=C2CCCCC2=O)cc1 | 0 |
COc1ccc(C=CC(=O)Oc2ccc(C=C3CCCCC3=O)cc2)cc1 | 0 |
O=C(C=Cc1ccc(Cl)c(Cl)c1)Oc1ccc(C=C2CCCCC2=O)cc1 | 0 |
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