smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1cccc(C=NNC(=S)NC(C)(C)C)n1 | CI | 0 |
CC(=NNC(=S)NC(C)(C)C)c1ccccn1 | CI | 0 |
O=C(NN=CC(F)(F)F)c1ccncc1 | CI | 0 |
CC(=NNC(=O)c1ccncc1)C(F)(F)F | CI | 0 |
COC(=NN=C(C)C(F)(F)F)c1ccncc1 | CI | 0 |
CCOC(=O)NC(Nc1ccc(Cl)cn1)(C(F)(F)F)C(F)(F)F | CI | 0 |
COC(=O)NC(Nc1ccccn1)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCNC(=S)NN=C(C)c1ccccn1 | CI | 0 |
CCCCNC(=S)NN=Cc1cccc(C)n1 | CI | 0 |
CCN(CC)C(=S)NN=C(C)c1cccc(C)n1 | CI | 0 |
CCNC(=S)NN=C(C)c1cccc(C)n1 | CI | 0 |
CCNC(=S)NN=Cc1ccccn1 | CI | 0 |
CCN(CC)C(=S)NN=Cc1ccccn1 | CI | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(O)cn1)C(N)=O | CI | 0 |
NC(=O)C(N)Cc1ccc(O)cn1 | CI | 0 |
NC(Cc1ccc(O)cn1)C(=O)O | CI | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(O)cn1)C(=O)O | CI | 0 |
O=C(O)C(Cc1ccc(O)cn1)NC(=O)C(F)(F)F | CI | 0 |
CC(NC(=O)C(N)Cc1ccc(O)cn1)C(=O)O | CI | 0 |
NCCCCC(NC(=O)C(N)Cc1ccc(O)cn1)C(=O)O | CI | 0 |
O=C(NNCC(F)(F)F)c1ccncc1 | CI | 0 |
Cc1c(C#N)c(N)nc(S)c1C#N | CI | 0 |
Cc1ccc(C(CCO)CCO)nc1 | CI | 0 |
CC(=NNC(=N)OB(F)F)c1ccccn1 | CI | 0 |
COC(N)=C(C#N)N=Cc1cccnc1 | CI | 0 |
N#CC(C#N)N=Cc1ccncc1 | CI | 0 |
O=S(=O)(N(c1ccc(Cl)cn1)S(=O)(=O)C(F)(F)F)C(F)(F)F | CI | 0 |
CCCC(=O)NC(Nc1cc(C)ccn1)(C(=O)OCC)C(F)(F)F | CM | 1 |
CCOC(=O)C(C(C)=O)=C(OC(C)=O)c1ccncc1C(=O)O | CI | 0 |
CN(C)CCCNCc1cc(N(C)C)cc(CNCCCN(C)C)n1 | CI | 0 |
CN(C)c1cc(CNCCS)nc(CNCCS)c1.Cl | CI | 0 |
CN(C)c1cc(CNCCSC(C)(C)C)nc(CNCCSC(C)(C)C)c1 | CI | 0 |
COC(=O)C(CCSC)NCc1cc(N(C)C)cc(CNC(CCSC)C(=O)OC)n1 | CI | 0 |
COC(=O)CNCc1cc(N(C)C)cc(CNCC(=O)OC)n1 | CI | 0 |
CN(C)C=Cc1ccncc1 | CI | 0 |
CSc1c(C#N)c(O)nc(S)c1C#N | CI | 0 |
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCSSc1ccccn1)OC(=O)CCCCCCCCCCCCCCC | CI | 0 |
O=c1ccn(C2CC(O)C(CO)O2)c(=O)[nH]1 | CI | 0 |
O=C(O)C1OC(n2cc([N+](=O)[O-])c(=O)[nH]c2=O)C(O)C1O | CI | 0 |
CC(=O)OCC1OC(n2cc(C(F)(F)F)c(=O)[nH]c2=O)CC1OC(C)=O | CI | 0 |
Cc1cn(C2CC(F)C(CO)O2)c(=O)[nH]c1=O | CA | 1 |
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1F | CI | 0 |
O=c1[nH]c(=O)n(C2CCCO2)cc1F | CI | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1S | CI | 0 |
Cc1cn(C2CC(O)C(CN=[N+]=[N-])O2)c(=O)[nH]c1=O | CI | 0 |
O=c1[nH]c(=O)n(C2OC(CF)C(O)C2O)cc1Br | CI | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O | CA | 1 |
CCCCCCc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CCC(CO)O2)c(=O)[nH]c1=O | CI | 0 |
CC(=NNC(N)=S)c1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O | CI | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C=CBr | CI | 0 |
Cc1cn(C2CC(NC(=N)NO)C(CO)O2)c(=O)[nH]c1=O | CI | 0 |
CCOC(=O)NC(=O)c1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O | CI | 0 |
COC(=O)NC(=O)c1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O | CI | 0 |
O=c1[nH]c(=O)n(C2OC(CO)CC2F)cc1F | CI | 0 |
O=c1[nH]c(=O)n(C2OC(CO)CC2F)cc1Cl | CI | 0 |
O=c1ccn(C2OC(CO)CC2F)c(=O)[nH]1 | CI | 0 |
Cc1cn(C2OC(CO)CC2F)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC(OC=O)C(CO)O2)c(=O)[nH]c1=O | CM | 1 |
O=COC1CC(n2ccc(=O)[nH]c2=O)OC1CO | CI | 0 |
NC(=O)c1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O | CI | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1OS(=O)(=O)C(F)(F)F | CI | 0 |
CCOc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O | CI | 0 |
CC(C)(C)NN=Nc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O | CI | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(OCC(F)(F)F)OCC(F)(F)F | CI | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1COCC(F)(F)F | CI | 0 |
O=c1[nH]c(=O)n(C2CC(F)(F)C(CO)O2)cc1COCC(F)(F)F | CI | 0 |
O=c1ccn(C2OC(CO)C(F)C2F)c(=O)[nH]1 | CI | 0 |
CCCCCCCCCCCCCCCCCCSCC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCC.[NaH] | CA | 1 |
CCCCCCCCCCCCCCCCCCSCC(COP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=O)[nH]c2=O)CC1N=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCC.[NaH] | CM | 1 |
NC1CC(n2ccc(=O)[nH]c2=O)OC1C(O)CO | CI | 0 |
[N-]=[N+]=NC1CC(n2cc(CO)c(=O)[nH]c2=O)OC1CO | CI | 0 |
COCc1cn(C2CC(F)C(CO)O2)c(=O)[nH]c1=O | CA | 1 |
O=c1[nH]c(=O)n(C2CC(F)C(CO)O2)cc1CO | CI | 0 |
Cc1cn(C2CC(CCCO)C(CO)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2OC(C)(CO)C(O)C2O)c(=O)[nH]c1=O | CI | 0 |
CCOC(C)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | CM | 1 |
CCCCCCCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O | CI | 0 |
CCCCCCCCCCCCC(Br)C(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O | CI | 0 |
CCSCCCCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O | CM | 1 |
CCCCCCCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | CA | 1 |
COCc1cn(C2CCC(CO)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC(O)C(COC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O2)c(=O)[nH]c1=O | CI | 0 |
CCCCCCCCCCCCC(N=[N+]=[N-])C(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O | CI | 0 |
Cc1cn(C2CC(O)C(COC(=O)CCCCCCCCCCCN=[N+]=[NH2+])O2)c(=O)[nH]c1=O | CM | 1 |
Cc1cn(C2CC(O)C(COC(=O)CCCCCCCCCCCBr)O2)c(=O)[nH]c1=O | CM | 1 |
Cc1cn(C2CC(O)C(COC(=O)CCCCCCCCCCBr)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCCCCCCCCN=[N+]=[N-])O2)c(=O)[nH]c1=O | CA | 1 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCCCCCCCCCN=[N+]=[N-])O2)c(=O)[nH]c1=O | CA | 1 |
Cc1cn(C2CC(O)C(COC(=O)CCCCCCCCCCN=[N+]=[N-])O2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(C(=O)O)O2)c(=O)[nH]c1=O | CA | 1 |
Cc1cn(C2CC(N)C(C(=O)O)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCCCCCCCCCBr)O2)c(=O)[nH]c1=O | CA | 1 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCCCCCCCCBr)O2)c(=O)[nH]c1=O | CA | 1 |
COCCCCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | CA | 1 |
Cc1cn(C2CC(N)C(C(=O)NCC(=O)O)O2)c(=O)[nH]c1=O | CI | 0 |
COCCCCCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | CA | 1 |
CCSCCCCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | CA | 1 |
CCSCCCCCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | CA | 1 |
CCCCCOCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | CA | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.