smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1c(-c2ccc(F)cc2)oc2c(CC(=O)O)cccc2c1=O | CI | 0 |
COc1ccc(-c2oc3c(CC(=O)O)cccc3c(=O)c2OC)cc1 | CI | 0 |
COc1c(-c2ccccc2)oc2c(CP(=O)(OC)OC)cccc2c1=O | CI | 0 |
O=c1c(O)c(-c2ccccc2)oc2c(CP(=O)(O)O)cccc12 | CI | 0 |
COc1cc(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2OC)cc(OC)c1OC | CI | 0 |
COc1cc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc(OC)c1OC | CI | 0 |
NS(=O)(=O)c1cc(O)nc(O)n1 | CI | 0 |
CS(=O)(=O)c1cc(O)nc(O)n1 | CI | 0 |
CCS(=O)(=O)c1cc(O)nc(O)n1 | CI | 0 |
Oc1ncc(S)c(O)n1 | CI | 0 |
CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1 | CI | 0 |
O=S(=O)(O)Nc1cnc(O)nc1O | CI | 0 |
Cc1nc(Cl)c(Cl)c(Cl)n1 | CI | 0 |
Cc1nc(O)nc(O)c1Cl | CI | 0 |
OCc1nc(O)cc(O)n1 | CI | 0 |
Clc1ncc(Cl)c(Cl)n1 | CI | 0 |
CSc1cc(SC)ncn1 | CI | 0 |
Nc1c(Cl)ncnc1NCCO | CI | 0 |
CCOC(Cc1c(N)nc(S)nc1O)OCC | CI | 0 |
CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)nc(O)nc1O | CI | 0 |
NNc1ncnc(NN)c1Br | CI | 0 |
Nc1ncc(N)c(N)n1 | CI | 0 |
CCOC(CCc1c(C)nc(NC(C)=O)nc1O)OCC | CI | 0 |
Nc1c(O)nc(O)nc1S(=O)(=O)O | CI | 0 |
Cc1nc(O)nc(O)c1N(CCF)CCCl | CI | 0 |
CC(CC(C)C)=NNc1nc(C)cc(O)n1 | CI | 0 |
Nc1nc(O)c(N)c(C(=O)O)n1 | CI | 0 |
CCN(CC)c1nc(Cl)nc(C(N)=O)c1N | CI | 0 |
Nc1nc(N)c(N=O)c(O)n1 | CI | 0 |
Nc1ncnc(N)c1N=O | CI | 0 |
CC(=O)Nc1nc(C)c(CCC#N)c(SC(=N)N)n1 | CI | 0 |
Cc1nc(N)nc(S)c1CCC(=O)O | CI | 0 |
CN(C)Cc1nc(O)nc(O)c1O | CI | 0 |
Nc1nc(O)ncc1F | CI | 0 |
CNc1nc(N)nc(O)c1N=O | CI | 0 |
CCCc1cc(O)nc(SCC(=O)O)n1 | CI | 0 |
Nc1nc(S)nc(O)c1N=O | CI | 0 |
CC(=O)Nc1nc(NC(C)=O)c(N=O)c(NC(C)=O)n1 | CI | 0 |
CN(C)c1nc(N)c(N=O)c(O)n1 | CI | 0 |
CC(=O)Nc1nc(N)nc(NC(C)=O)c1N=O | CI | 0 |
CSc1nc(O)c(N)c(C(N)=O)n1 | CI | 0 |
O=CC(CO)OC(C=O)c1cnc(O)nc1O | CI | 0 |
O=Nc1cnc(O)nc1O | CI | 0 |
Cc1ncc(N)c(C(=O)O)n1 | CI | 0 |
CSc1nc(N)cc(C(F)(F)F)n1 | CI | 0 |
Cc1nc(N)c(N=O)c(O)n1 | CI | 0 |
COC(=O)c1cnc(O)nc1O | CI | 0 |
O=P(O)(O)c1cc(O)nc(O)n1 | CI | 0 |
O=C(O)c1cc(O)nc(O)n1.[NaH] | CI | 0 |
COc1nc(N)c(N(C(C)=O)C(C)=O)c(O)n1 | CI | 0 |
COC(=O)c1nc(NC#N)nc(O)c1C | CI | 0 |
CCCCCCCCCCCCCCCCc1c(O)nc(S)nc1C(=O)OC | CI | 0 |
CCCCCCCCCCCCCCCCc1c(O)nc(NN)nc1C(=O)OC | CI | 0 |
CCCCCCCCCCCCCCCCc1c(O)nc(NC#N)nc1C(=O)OC | CI | 0 |
CCOC(=O)NC(=O)c1cnc(O)nc1O | CI | 0 |
Nc1nc(O)c(N=O)c(NCCO)n1 | CI | 0 |
CN(C)C=Nc1ccnc(O)n1.[NaH] | CI | 0 |
CCOC(=O)CSc1ccnc(O)n1 | CI | 0 |
CC(=O)Nc1nc(O)nc(O)c1N(C(C)=O)C(C)=O | CI | 0 |
CN(CCO)c1nc(N)cc(O)n1 | CI | 0 |
OC(c1cc(C(O)(C(F)(F)F)C(F)(F)F)ncn1)(C(F)(F)F)C(F)(F)F | CI | 0 |
CSc1nc(C)c(CCCl)c(Cl)n1 | CI | 0 |
CSc1nc(C)c(CCOC(C)=O)c(Cl)n1 | CI | 0 |
O=P(O)(O)CCON=Cc1cnc(O)nc1O.[NaH] | CI | 0 |
O=Cc1c(O)nc(O)nc1C(=O)O | CI | 0 |
O=C(O)Cc1nc(O)nc(O)c1CCl | CI | 0 |
O=C(O)c1nc(O)nc(O)c1I | CI | 0 |
Cc1c(O)nc(O)nc1C(=O)O | CI | 0 |
Cc1nc(O)nc(O)c1CO | CI | 0 |
O=Cc1nc(O)nc(O)c1CO | CI | 0 |
CSc1cc(O)nc(O)n1 | CI | 0 |
Oc1ncc(CCl)c(O)n1 | CI | 0 |
O=C(O)c1nc(O)nc(O)c1C(=O)O | CI | 0 |
Cc1nc(O)nc(O)c1C(=O)O | CI | 0 |
N#Cc1cnc(O)nc1O | CI | 0 |
O=Cc1nc(O)nc(O)c1CCl | CI | 0 |
O=Cc1nc(O)nc(O)c1C(=O)O | CI | 0 |
Cc1nc(S)nc(O)c1CCl | CI | 0 |
CCOC(=O)NC(Nc1ncccn1)(C(F)(F)F)C(F)(F)F | CM | 1 |
CCOC(=O)NC(Nc1ncccn1)(C(=O)OCC)C(F)(F)F | CI | 0 |
CC(C)(CO)CNc1cc(Cl)nc(N)n1 | CI | 0 |
CC(C)(CO)CNc1nc(N)nc(Cl)c1C=O | CI | 0 |
CC(C)(CO)CNc1nc(N)nc(Cl)c1C=NO | CI | 0 |
CCC(CC)(CO)CNc1cc(Cl)nc(N)n1 | CI | 0 |
CC(C)(CO)CNc1nc(N)nc(Cl)c1N | CI | 0 |
Nc1nc(O)cc(NCCCO)n1 | CI | 0 |
CC(C)(CO)CNc1cc(O)nc(N)n1 | CI | 0 |
CCOP(=O)(CCCC(O)CNc1cc(Cl)nc(N)n1)OCC | CI | 0 |
CN(C)Nc1cc(O)nc(O)n1 | CI | 0 |
CN(N)c1cc(O)nc(O)n1 | CI | 0 |
CCCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N | CI | 0 |
O=Nc1c(O)nc(S)nc1O | CI | 0 |
Nc1nc(O)nc(O)c1N=O | CI | 0 |
Nc1nc(S)nc(N)c1N=O | CM | 1 |
Nc1nc(O)nc(N)c1N=O | CI | 0 |
N.Nc1nc(S)nc(O)c1N=O | CI | 0 |
Nc1nc(N)c(N=O)c(N)n1 | CI | 0 |
C#CCCCOc1ncccn1 | CI | 0 |
C=CC(O)C#Cc1cnc(OC)nc1OC | CI | 0 |
C=CC(=O)C#Cc1cnc(OC)nc1OC | CI | 0 |
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