smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C1N=C2NC=NN2C1=NNc1ccccc1 | 0 |
CN1C(=O)C2CSCN2C1=S | 0 |
O=C1C2CCSCN2C(=O)N1c1ccccc1 | 0 |
CC1=C(C)C(=O)C2=C(OCCCO2)C1=O | 0 |
COC(=O)CSc1nnc(CSc2ccc(Cl)cc2)n1-c1ccccc1 | 0 |
CCOCC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 | 0 |
CCCCOC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 | 0 |
OC1=C2Nc3ccccc3N=C2OC1c1ccncc1 | 0 |
CC1CCC2(CC1)CC(=O)N(N1CCCCC1)C2=O | 0 |
CC1CCC2(CC1)CC(=O)N(N1CCOCC1)C(=O)C2 | 0 |
O=C1NS(=O)(=O)c2cc(Cl)ccc21 | 0 |
CN1C(=O)C(=C2SC(=O)N(CN3CCCCC3)C2=O)c2cc(Br)ccc21 | 0 |
CN1C(=O)C(=C2SC(=O)N(CN3CCOCC3)C2=O)c2cc(Br)ccc21 | 0 |
CN(C)CN1C(=O)SC(=C2C(=O)N(C)c3ccc(Br)cc32)C1=O | 0 |
Cc1ccccc1NCN1C(=O)SC(=C2C(=O)N(C)c3ccc(Br)cc32)C1=O | 0 |
CN1C(=O)C(=C2SC(=O)N(CN3CCCCC3)C2=O)c2ccccc21 | 0 |
CN1C(=O)C(=C2SC(=O)N(CN3CCOCC3)C2=O)c2ccccc21 | 0 |
CCOC(=O)c1noc(Oc2ccc(Cl)cc2Cl)n1 | 0 |
Nc1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc3)cnc2n1 | 0 |
COc1ccc(SSc2ccc(OC)cc2C(=O)O)c(C(=O)O)c1 | 0 |
Cc1cc2c(=O)cc(-c3ccccc3Cl)oc2c(C#N)c1C | 0 |
Cc1cc2c(C)c(-c3ccccc3)c(=O)oc2c(C#N)c1C | 0 |
CC1(C)OC2C(=O)C=C(COCc3ccccc3)C2O1 | 0 |
CCC1=C(O)N=C2SC(C)(C)CC(NCC(C)C)=C2C1=O | 0 |
CCc1c(O)sc2c(c1=O)=C(NCC(C)C)CC(C)(C)N=2 | 0 |
CCOC(=O)C1=C(SC)SC(C(=O)OCC)C2C=C(C)C=CN12 | 0 |
COc1ccc(C23OCCN2C(=O)c2ccccc23)cc1 | 0 |
CCC(=O)c1c(O)c2ccccc2oc1=O | 0 |
CCCCCCC(=O)c1c(O)c2ccccc2oc1=O | 0 |
CCCCCCCCCCCC(=O)c1c(O)c2ccccc2oc1=O | 0 |
CCCCC(=O)c1c(O)c2ccccc2oc1=O | 0 |
CCCCCCCC(=O)c1c(O)c2ccccc2oc1=O | 0 |
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC=O)CC2 | 0 |
COC(=O)c1c(C#N)c(O)nc(-c2ccccc2)c1-c1ccccc1 | 0 |
COC(=O)c1nc(O)c(C#N)c(C(=O)OC)c1C(=O)C=Cc1ccccc1 | 0 |
N=c1c2ncn3c(=O)n(-c4ccccc4)c(nc(=O)n1-c1ccccc1)c23 | 0 |
CCCCCc1nnc2n1N=C(c1ccc(Cl)cc1)CS2 | 0 |
O=C1CS(=O)(=O)C(c2ccccc2)N1N1C(=O)CS(=O)(=O)C1c1ccccc1 | 0 |
O=C1CS(=O)(=O)C(c2ccc(Cl)cc2)N1N1C(=O)CS(=O)(=O)C1c1ccc(Cl)cc1 | 0 |
O=C1CS(=O)(=O)C(c2ccccc2Cl)N1N1C(=O)CS(=O)(=O)C1c1ccccc1Cl | 0 |
O=C1CS(=O)(=O)C(c2cccc(Cl)c2)N1N1C(=O)CS(=O)(=O)C1c1cccc(Cl)c1 | 0 |
O=C1CS(=O)(=O)C(c2ccc(F)cc2)N1N1C(=O)CS(=O)(=O)C1c1ccc(F)cc1 | 0 |
O=C1CS(=O)(=O)C(c2ccccc2F)N1N1C(=O)CS(=O)(=O)C1c1ccccc1F | 0 |
O=C1CS(=O)(=O)C(c2cccc(F)c2)N1N1C(=O)CS(=O)(=O)C1c1cccc(F)c1 | 0 |
O=S(=O)(Nc1cccc(F)c1)c1ccc(F)cc1 | 0 |
CCC1=C(c2cccc(OC(C)=O)c2)C(C)c2ccc(OC(C)=O)cc21 | 0 |
Cc1ccccc1-n1c(SCC(=O)NC(=O)Nc2cccc(Cl)c2)nc2c(Br)cc(Br)cc2c1=O | 0 |
COc1ccc(-n2c(SCC(=O)NC(=O)Nc3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 | 0 |
COc1cccc2sc(-n3c(C)nc4ccccc4c3=O)nc12 | 0 |
OC1c2ccccc2C(O)c2c1ccc1c2CN(Cc2ccccc2)CC1 | 0 |
O=C1CCC(NC(=O)c2ccccc2)C(=O)N1 | 0 |
c1ccc2c(c1)OCc1nccn1-2 | 0 |
CN1C(=O)OC2OC(C)(c3ccc(S(=O)(=O)c4ccccc4)cc3)C(=O)CC21 | 0 |
CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccc(Cl)c(Cl)c2)n2c1CS(=O)(=O)C2 | 0 |
Cc1c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c2n1CS(=O)C2 | 0 |
COC(=O)c1c(COC(=O)NC(C)C)c2n(c1C)CS(=O)(=O)C2 | 0 |
Cc1c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c2n1CS(=O)(=O)C2 | 0 |
CNc1nc(O)c2cc(OC)c(OC)cc2n1 | 0 |
CN1c2c(C(=O)Nc3nccs3)nn(-c3ccccc3)c2-c2ccccc2S1(=O)=O | 0 |
CCN(CC)CCNC(=O)c1nn(-c2ccc(C)cc2)c2c1N(C)S(=O)(=O)c1ccccc1-2 | 0 |
CN1c2c(C(=O)NCCCN3CCOCC3)nn(-c3cccc(C(F)(F)F)c3)c2-c2ccccc2S1(=O)=O | 0 |
COC(=O)C1N2C(=O)C=NOC2SC1(C)C | 0 |
CN1c2ccccc2C2=C(C(=O)CCS2)S1(=O)=O | 0 |
CN1c2ccccc2C2=C(C3=C(CS2)C(=O)CCS3)S1(=O)=O | 0 |
Cc1noc2c1CSC1=C2S(=O)(=O)N(C)c2ccccc21 | 0 |
CC12CN3CC(C)(C1=O)C(=O)C(C)(C3)C2=O | 0 |
C[n+]1c(COc2ccc(C=NN3CCN(N=Cc4ccc(OCc5cn6ccccc6[n+]5C)cc4)CC3)cc2)cn2ccccc21.Cc1ccc(S(=O)(=O)O)cc1 | 0 |
CN1C(Cl)=NS(=O)(=O)c2ccccc21 | 0 |
CCN1C(Cl)=NS(=O)(=O)c2ccccc21 | 0 |
CN1C(NN)=NS(=O)(=O)c2ccccc21 | 0 |
CCN1C(NN)=NS(=O)(=O)c2ccccc21 | 0 |
CN1C(NCCO)=NS(=O)(=O)c2ccccc21 | 0 |
CCN1C(NCCO)=NS(=O)(=O)c2ccccc21 | 0 |
CCN1C2=NCCN2S(=O)(=O)c2ccccc21 | 0 |
O=S1(=O)c2ccccc2N(c2ccccc2)C2=NCCN21 | 0 |
O=S1(=O)c2ccccc2N(c2ccccc2)c2nnnn21 | 0 |
Cc1cc(C)n(C2=NS(=O)(=O)c3ccccc3N2C)n1 | 0 |
CC1=CC(C)(C)NN1C1=NS(=O)(=O)c2ccccc2N1C | 0 |
CC1=NN(C2=NS(=O)(=O)c3ccccc3N2C)C(=O)C1 | 0 |
CN1c2ccccc2S(=O)(=O)n2c(COc3ccccc3)nnc21 | 0 |
CN1c2ccccc2S(=O)(=O)n2c(COc3ccc(Cl)cc3)nnc21 | 0 |
Cc1cc(OCc2nnc3n2S(=O)(=O)c2ccccc2N3C)ccc1Cl | 0 |
CN1c2ccccc2S(=O)(=O)n2c(CCc3ccccc3)nnc21 | 0 |
O=c1oc2ccccc2c(O)c1C(c1ccc2c(c1)OCO2)c1c(O)c2ccccc2oc1=O | 0 |
CN(C)c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1 | 0 |
COc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)c(OC)c1 | 0 |
O=c1oc2ccccc2c(O)c1C(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O | 0 |
COc1cc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc(OC)c1O | 0 |
O=c1oc2ccccc2c(O)c1C(c1ccc2c(c1)OCO2)N1CCCC1 | 0 |
COc1ccc(C(c2c(O)c3ccccc3oc2=O)N2CCOCC2)cc1 | 0 |
COc1ccc(C(c2c(O)c3ccccc3oc2=O)N2CCCC2)c(OC)c1 | 0 |
COc1ccc(C(c2c(O)c3ccccc3oc2=O)N2CCCC2)cc1 | 0 |
COc1ccc(C(c2c(O)c3ccccc3oc2=O)N2CCOCC2)c(OC)c1 | 0 |
COc1cc(C(c2c(O)c3ccccc3oc2=O)N2CCCC2)cc(OC)c1OC | 0 |
COc1cc(C2c3c(oc4ccccc4c3=O)Oc3oc4ccccc4c(=O)c32)cc(OC)c1O | 0 |
COc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1 | 0 |
CC(=O)O.CCNC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1 | 0 |
CC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C)C(N)=O | 0 |
CC(=O)NC(Cc1ccc(Cl)cc1)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)NC(Cc1cccnc1)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)O | 0 |
CC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)NC(Cc1cccnc1)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C)C(N)=O | 0 |
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