smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=C(NNC(=S)NCc1ccccc1)c1csc(NC(=S)NC2CCCCC2)n1 | CI | 0 |
O=C(NNC(=S)NC1CCCCC1)c1csc(NC(=S)NC2CCCCC2)n1 | CI | 0 |
CCNC(=S)NNC(=O)c1csc(NC(=S)NC2CCCCC2)n1 | CI | 0 |
CCCCNC(=S)Nc1nc(C(=O)NNC(=S)Nc2ccccc2)cs1 | CM | 1 |
CCCCNC(=S)Nc1nc(C(=O)NNC(=S)NCc2ccccc2)cs1 | CI | 0 |
CCCCNC(=S)Nc1nc(C(=O)NNC(=S)NC2CCCCC2)cs1 | CI | 0 |
O=C(NNC(=O)c1csc(NC(=S)NC2CCCCC2)n1)c1ccccc1 | CI | 0 |
O=C(NNS(=O)(=O)c1ccccc1)c1csc(NC(=S)NC2CCCCC2)n1 | CM | 1 |
CCCCNC(=S)Nc1nc(C(=O)NNC(=O)c2ccccc2)cs1 | CI | 0 |
CCCCNC(=S)Nc1nc(C(=O)NNS(=O)(=O)c2ccccc2)cs1 | CI | 0 |
COc1ccc2c(c1)OCC1Cc3cc4c(cc3OC21)OCO4 | CI | 0 |
O=C(CN1CCOCC1)Nc1ccc2c(c1)C1Oc3ccccc3CC1CO2 | CI | 0 |
O=C(CN1CCCCC1)Nc1ccc2c(c1)C1Oc3ccccc3CC1CO2 | CI | 0 |
O=C(CN1CCCC1)Nc1ccc2c(c1)C1Oc3ccccc3CC1CO2 | CI | 0 |
COC(=O)c1ccc(NCc2cc(O)c3ccccc3c2O)cc1 | CI | 0 |
CCNc1ccc(-c2ccccc2)nc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1 | CI | 0 |
O=c1[nH]nc(Cc2ccccc2)n1N=Cc1c(O)ccc2ccccc12 | CM | 1 |
O=c1[nH]nc(-c2ccccc2)n1-n1cnnc1 | CI | 0 |
CCc1n[nH]c(=O)n1CCCCCCCCCCCCn1c(CC)n[nH]c1=O | CI | 0 |
CCc1n[nH]c(=O)n1CCCCCCCCn1c(CC)n[nH]c1=O | CI | 0 |
O=C1C2CCCCC2C(=O)N1n1c(-c2ccccc2)n[nH]c1=O | CI | 0 |
O=C1C2CC=CCC2C(=O)N1n1c(-c2ccccc2)n[nH]c1=O | CI | 0 |
CCc1n[nH]c(=O)n1N1C(=O)C2CC=CCC2C1=O | CI | 0 |
CC1(C)C2CC1C(Cc1ccccc1CC1c3cc(-c4ccccn4)ncc3C3CC1C3(C)C)c1cc(-c3ccccn3)ncc12 | CI | 0 |
CC1(C)C2CC1C(Cc1cccc(CC3c4cc(-c5ccccn5)ncc4C4CC3C4(C)C)c1)c1cc(-c3ccccn3)ncc12 | CI | 0 |
CC1(C)C2CC1C(Cc1ccc(CC3c4cc(-c5ccccn5)ncc4C4CC3C4(C)C)cc1)c1cc(-c3ccccn3)ncc12 | CI | 0 |
CN(Cc1c2ccccc2cc2ccccc12)S(=O)(=O)c1ccc(-c2c3ccc(n3)c(-c3ccc(S(=O)(=O)N(C)Cc4c5ccccc5cc5ccccc45)cc3)c3ccc([nH]3)c(-c3ccc(S(=O)(=O)N(C)Cc4c5ccccc5cc5ccccc45)cc3)c3ccc(n3)c(-c3ccc(S(=O)(=O)N(C)Cc4c5ccccc5cc5ccccc45)cc3)c3ccc2[nH]3)cc1 | CI | 0 |
COC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(-c2c3ccc(n3)c(-c3ccc(S(=O)(=O)NC(Cc4ccccc4)C(=O)OC)cc3)c3ccc([nH]3)c(-c3ccc(S(=O)(=O)NC(Cc4ccccc4)C(=O)OC)cc3)c3ccc(n3)c(-c3ccc(S(=O)(=O)NC(Cc4ccccc4)C(=O)OC)cc3)c3ccc2[nH]3)cc1 | CI | 0 |
O=S(=O)(Nc1ccccc1)c1ccc(-c2c3ccc(n3)c(-c3ccc(S(=O)(=O)Nc4ccccc4)cc3)c3ccc([nH]3)c(-c3ccc(S(=O)(=O)Nc4ccccc4)cc3)c3ccc(n3)c(-c3ccc(S(=O)(=O)Nc4ccccc4)cc3)c3ccc2[nH]3)cc1 | CI | 0 |
Cc1cc(C)c2c(=N)c3ccccc3n(CCCCCCCCn3c4ccccc4c(=N)c4c(C)cc(C)nc43)c2n1.Cl | CI | 0 |
Cc1cc(C)c2c(=N)c3ccccc3n(CCCCCCn3c4ccccc4c(=N)c4c(C)cc(C)nc43)c2n1.Cl | CI | 0 |
Clc1cc(OC2C3CC4CC(C3)CC2C4)nc(Cl)n1 | CI | 0 |
Clc1cc(OC23CC4CC(CC(C4)C2)C3)nc(Cl)n1 | CI | 0 |
O=C(Nn1cc(F)c(=O)[nH]c1=O)C12CC3CC(CC(C3)C1)C2 | CI | 0 |
O=C(Cn1cc(F)c(=O)[nH]c1=O)C12CC3CC(CC(C3)C1)C2 | CI | 0 |
Oc1cc(CNC2CCCC2)nc(O)n1 | CI | 0 |
Oc1cc(CNC2CC3CCC2C3)nc(O)n1 | CI | 0 |
Clc1cc(OCC23CC4CC(CC(C4)C2)C3)nc(OCC23CC4CC(CC(C4)C2)C3)n1 | CI | 0 |
Cc1csc2c(P(=O)(OC(C)C)OC(C)C)c(-c3ccccc3)cn12 | CI | 0 |
Cc1cn2c(C)csc2c1P(=O)(OC(C)C)OC(C)C | CI | 0 |
N=C1NCC(CN2CCCC2)O1 | CI | 0 |
N=C1NCC(CN2CCOCC2)O1 | CI | 0 |
O=C1CC(c2ccco2)C2(C(=O)NC(=O)NC2=O)C(c2ccco2)C1 | CI | 0 |
O=C1CC(c2ccco2)C2(C(=O)CCCC2=O)C(c2ccco2)C1 | CI | 0 |
COc1ccc(C2CC(=O)CC(c3ccc(OC)cc3)C23C(=O)CCCC3=O)cc1 | CI | 0 |
CCCCCCOC(=O)c1[nH]c(=O)n(CCCCCC)c(=O)c1NC(=O)CNc1ccc2c(=O)c3ccccc3[nH]c2c1 | CI | 0 |
Nc1c(O)nc(O)nc1C(=O)OCc1ccccc1 | CI | 0 |
Cc1cc(-n2nnc(C(=O)O)c2-c2ccccc2)c2ccc(Cl)cc2n1 | CI | 0 |
Cc1c(C(=O)Nc2ccccc2)nnn1-c1ccnc2cc(C(F)(F)F)ccc12 | CI | 0 |
O=c1c2c3c(sc2nc2n1NC=NN2)CCCC3 | CI | 0 |
CC1=Nn2c(nc3sc4c(c3c2=O)CCCC4)SC1 | CI | 0 |
O=C(Cn1nc(Br)c(Br)c1Br)c1ccccc1 | CI | 0 |
N#CC(c1ccccc1)(c1ccccc1)C(c1ccccc1)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1 | CI | 0 |
N=C1N(S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(c2ccccc2)C1(c1ccccc1)c1ccccc1 | CI | 0 |
COC(=O)C(NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(C(=O)OC)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.COC(=O)C(NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(C(=O)OC)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | CI | 0 |
CSC1=C(C)SC(=Cc2ccc(C=C3SC(C)=C(SC)S3)cc2)S1 | CI | 0 |
CCSc1sc(=Nc2ccc(N=c3sc(C)c(SC)s3)cc2)sc1-c1ccc(C)cc1 | CI | 0 |
C1CCC2(CC1)OCC1OC(OC3OC4COC5(CCCCC5)OC4C4OC5(CCCCC5)OC34)C3OC4(CCCCC4)OC3C1O2 | CI | 0 |
O=C1C(Br)=C(C2=CC(=P(c3ccccc3)(c3ccccc3)c3ccccc3)C=C2)C(=O)C(Br)=C1C1=CC(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C=C1 | CI | 0 |
Cl.O=C(O)C(CCCC1C(=O)OC(c2ccccc2)C(c2ccccc2)N1C(=O)OCc1ccccc1)NC(c1ccccc1)C(O)c1ccccc1 | CI | 0 |
O=C1C2C(c3ccccc3)C2(Cl)C(=O)C2C(c3ccccc3)C12Cl | CI | 0 |
CC=CC1C2C(=O)C3(Cl)C(C=CC)C3C(=O)C12Cl | CI | 0 |
COC(=O)C=C1N=C(N(C)N=Cc2ccccc2)NC1=O | CI | 0 |
COC(=O)c1ccc(NCC2=CC(=O)c3ccccc3C2=O)cc1 | CI | 0 |
Cn1c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(=O)n(C)c1=O | CI | 0 |
O=c1c2c(no[n+]2[O-])c2ccccc2n1-c1ccccc1 | CI | 0 |
Cn1c(=O)c2c(no[n+]2[O-])c2ccccc21 | CI | 0 |
Cn1c(=O)[c-]2c(no[n+]2=O)n(C)c1=O | CI | 0 |
O=c1c2c(-c3ccccc3)onc2n(-c2ccccc2)c(=O)n1-c1ccccc1 | CI | 0 |
O=c1c2nc(-c3ccccc3)oc2n(-c2ccccc2)c(=O)n1-c1ccccc1 | CI | 0 |
Cc1nc2c(=O)n(C)c(=O)n(C)c2o1 | CI | 0 |
CCCCC1(N=[N+]=[N-])C(=O)C2C=CC=C3c4ccccc4N(C1=O)C32 | CI | 0 |
O=c1cc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)n(-c2ccccc2)c(=O)n1-c1ccccc1 | CI | 0 |
Cn1c(=O)c2c(-c3ccccc3)onc2n(C)c1=O | CI | 0 |
Cc1nc2c(=O)n(-c3ccccc3)c(=O)n(-c3ccccc3)c2o1 | CI | 0 |
[N-]=[N+]=NC1=C(C(=O)c2ccccc2)C(=O)c2cccc3cccc1c23 | CI | 0 |
O=C(Nc1ccccc1)c1cc(S(=O)(=O)N2CCNC2=O)c(S)cc1Cl | CA | 1 |
Cc1cc(S(=O)(=O)N2CCNC2=O)c(S)cc1Cl | CM | 1 |
C=C1CC2OC3C4C(CC(C)C(OC(C)=O)C24)C(C)COC3(C)C(OC(=O)CCCCCCC)CC1=O | CI | 0 |
C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(=O)C(C)C1CC3=O)C(C)C(=O)O | CI | 0 |
C=C1CC2C(C)C(=O)CCC2(C)C2=C1C1CCC(C(C)CCC(=C)C(C)C(=O)O)C1(C)CC2=O | CI | 0 |
N#Cc1ccc(-c2nc3c(N)nc(-c4ccccc4)nc3o2)cc1 | CI | 0 |
Nc1nc(-c2ccccc2)nc2oc(-c3cccs3)nc12 | CI | 0 |
Cl.O=C(C=Cc1ccccc1)c1cc(CN2CCOCC2)c(O)c(CN2CCOCC2)c1 | CI | 0 |
O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2ccccc2nc1NCc1ccc(Cl)c(Cl)c1 | CI | 0 |
c1ccc(CCN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)cc1 | CI | 0 |
O=C(OCc1ccccc1)N1CCNCCNCC1 | CI | 0 |
CC(C(=O)OCc1ccccc1)(c1ccco1)N1C(=O)OC(c2ccccc2)C1c1ccccc1 | CI | 0 |
Brc1c2c(c(Br)c3nsnc13)N=S=N2 | CI | 0 |
Cn1c(=NN=C2C=C3CCCCC3(C)CC2)sc2ccccc21 | CI | 0 |
C=CCn1c(-c2ccc(-c3csc(=NN=O)n3CC=C)cc2)csc1=NN=O | CI | 0 |
O=c1ccn(CC=Cc2ccccc2)c(=S)n1CC=Cc1ccccc1 | CI | 0 |
CC1(C)C(C(=O)O)N2C(=O)C(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2S1(=O)=O.[NaH] | CI | 0 |
COC(=O)C1COC(C(C)(C)C)N1C(=O)C(c1ccccc1)c1ccccc1 | CI | 0 |
CC(=O)N1NC(=N)CC1=O | CI | 0 |
CC1=NN(C(=O)c2ccncc2)C(=O)C1 | CI | 0 |
O=c1cc(N2CCN(c3cc(=O)n4ccccc4n3)CC2)oc2ccccc12 | CI | 0 |
Cc1c(OCc2cccc3ccccc23)ccc2c(=O)cc(SCCN3CCOCC3)oc12 | CI | 0 |
Cc1c(OCc2cccc3ccccc23)ccc2c(O)cc(=S)oc12 | CI | 0 |
CN(C)c1nc2n(CCO)ccnc-2c(=O)n1 | CI | 0 |
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