smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=C1OC(C2Cc3cc4c(cc3C2=O)CCC4)c2ccccc21 | CI | 0 |
COC(=O)C1Cc2ccc3c(c2C1=O)CCCC3 | CI | 0 |
COC(=O)C1Cc2cc3c(cc2C1=O)CCCC3 | CM | 1 |
COC(O)C(=O)c1c2c(cc3c1CCC3)CCCC2 | CI | 0 |
O=C1c2c(ccc3c2CCCC3)CC12Cc1ccccc1C2 | CI | 0 |
CC(=O)c1c2c(cc3c1CC1(C3)Cc3cc4c(c(C(=O)O)c3C1)CCCC4)CCCC2.CC(N)c1ccccc1 | CI | 0 |
CCc1cc2c(c3c1CCCC3=O)CC1(C2)Cc2cc(CC)c3c(c2C1)C(=O)CCC3 | CI | 0 |
O=C1CCCc2cc3c(cc21)CC1(C3)Cc2ccc3c(c2C1)C(=O)CCC3 | CI | 0 |
O=C1CCCc2cc3c(cc21)CC1(C3)Cc2cc3c(cc2C1)C(=O)CCC3 | CI | 0 |
c1ccc2c(c1)c1c(n2CCOCCN2CCCCC2)CCCC1 | CI | 0 |
c1ccc2c(c1)c1c(n2CCOCCN2CCCC2)CCCC1 | CI | 0 |
CC1=Nc2c(C#N)ncn2N=C(C)C1 | CI | 0 |
Cc1nc(OCc2ccccc2)c2ncn(CCO)c2n1 | CI | 0 |
CC1(C)N=c2c(ncn2Cc2ccccc2)=C(C(N)=O)N1 | CI | 0 |
CC1(c2ccccc2)N=c2nc[nH]c2=C(C(N)=O)N1 | CI | 0 |
CC1(C)N=c2nc[nH]c2=C(C(N)=O)N1 | CI | 0 |
CC1(C)CNCC(C)(OCc2ccccc2)N1 | CI | 0 |
CC1(C)CNCC(C)(OCCCOC2(C)CNCC(C)(C)NC2=O)C(=O)N1 | CI | 0 |
CC1(OCCCOC2(C)C(=O)N3C2N(C(=O)OCc2ccccc2)CC3(C)C)C(=O)N2C1N(C(=O)OCc1ccccc1)CC2(C)C | CI | 0 |
Cc1cc2c3c([nH]c2c2ccnc(C)c12)CCCC3 | CI | 0 |
Cc1cc2c3ccccc3[nH]c2c2ccnc(C)c12 | CI | 0 |
CN(C)CCOC1(CC2CCCCC2)CCC(C(C)(C)C)CC1.O=C(O)C=CC(=O)O | CI | 0 |
CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(CO)OC(OC3C(O1)OC(C)C(O)C3O)C2OC1OC(C)C(OC(=O)C(C)CC)C(OC2OC(C)C(O)C(O)C2O)C1OC(=O)C(C)CC | CI | 0 |
CCCCC1(c2sccc2C(O)(C(F)F)C(F)(F)F)NC(C)(C)CO1 | CI | 0 |
COc1ccc2c(C)c(Oc3c(Cl)c(Cl)c(O)c(C#N)c3C#N)oc2c1 | CI | 0 |
C=C1CC2CC(OS(=O)(=O)c3ccc(C)cc3)C(C1)N2C | CI | 0 |
CN1C2CC(=O)CC1C1OC(c3ccccc3)OC12 | CI | 0 |
O=C1CC2CCC(C1)S2=O | CI | 0 |
OC1CC2CCC(C1)S2 | CI | 0 |
O=C1CC2CCC(C1)S2 | CI | 0 |
Cc1cc(C)c(OC(=O)Nc2cccc3ccccc23)c(-c2ccccc2)c1 | CI | 0 |
O=[N+]([O-])c1ccc(NN=C2C=CCCC2)c([N+](=O)[O-])c1 | CI | 0 |
CC1(C)C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C2CCC1C2 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=C2C3CCC(C3)C2c2ccccc2)cc1 | CI | 0 |
CC12CCCC3(CC(=O)C(C)(C)C3C(=O)C1)C2 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=C2C3C(CC2(C)C)C2(C)CCCC3(C)C2O)cc1 | CI | 0 |
CC12C(=O)CC(CC1=O)C2(C)C | CI | 0 |
[Br-].c1ccc([P+](CCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | CI | 0 |
[I-].c1ccc([P+](CCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | CI | 0 |
C=C1CCC([N+](=O)[O-])C(C)(N=O)CCC2C1CC2(C)C | CI | 0 |
CC1(C)CC2C(C1=O)C1(C)CCCC2(C)C1=O | CI | 0 |
CC1(C)CC2C(C1=NO)C1(C)CCCC2(C)C1O | CI | 0 |
CC(=O)NN=C1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1(C)C | CI | 0 |
CC12CCCC3(CC(OC(=O)c4ccccc4)C(C)(C)C3C(O)C1)C2 | CI | 0 |
CC12CCCC3(CC(O)C(C)(C)C3C(O)C1)C2 | CI | 0 |
COc1ccc(CC2(O)C3CC4CCC2C4C3)cc1 | CI | 0 |
CC12CCC3C(CC3(C)C)C(O)(CCC1=O)C2 | CI | 0 |
CC1(C)CC2C1CCC1(C)CC2(O)CCC1O | CI | 0 |
O=C(O)c1ccccc1C(=O)OC1CC2CCC1C2 | CI | 0 |
O=C(Nc1ccccc1)OCCN=c1c2ccccc2ccc2ccccc12 | CM | 1 |
OCCN=C1c2ccccc2C2C(c3ccccc31)C1c3ccccc3C(=NCCO)c3ccccc3C21 | CI | 0 |
O=C(OCC12COP(=O)(OC1)OC2)C(C(F)(F)F)C(F)(F)F | CI | 0 |
O=C(Nc1ccc(S(=O)(=O)N=c2ncccn2C(=O)C(C(F)(F)F)C(F)(F)F)cc1)C(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOP1(=O)N=C(NC2=NC(C(F)(F)F)(C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)O2)N(C)C1(C)C | CI | 0 |
O=C1N=C(Nc2ccccc2)NC(C(F)(F)F)(C(F)(F)F)N1 | CI | 0 |
CC(C)(C)NC1=NC(=O)NC(C(F)(F)F)(C(F)(F)F)N1 | CI | 0 |
CCOP(=O)(OCC)C(C)(CC)NC1=NC(C(F)(F)F)(C(F)(F)F)NC(=O)N1 | CI | 0 |
CC1(C)COC(c2cccc(C(=O)c3ccccc3)c2)=N1 | CI | 0 |
OCC1OC(c2scc3c(=S)[nH]cnc23)C(O)C1O | CI | 0 |
CCOC(=O)c1[nH]c(-c2[nH]c(-c3[nH]c(-c4[nH]c(C(=O)OCC)c(C)c4C(=O)OCC)c(C(=O)OCC)c3C)c(C)c2C(=O)OCC)c(C(=O)OCC)c1C | CI | 0 |
COC1CCC2(C)C3CCC4C(=CC5C(C)(CO)C(=O)CCC45C)CC3(C)CCC2C1(C)C | CI | 0 |
COC(=O)C(O)C1(C(=O)OC)C2CCCCCCC(O)C1OC2OC | CI | 0 |
OC1COC2CC(Nc3ccccn3)OC12 | CI | 0 |
OCC(O)C1OC2CC1Nc1ccccc1N2 | CI | 0 |
CC(=O)OCC1OC=CC(OC(C)=O)C1OC1OC(COC(C)=O)C2OC(C)(C)OC2C1OC(C)=O | CI | 0 |
O=C(CN(C(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OC12CC3CC(CC(C3)C1)C2)Oc1ccc([N+](=O)[O-])cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)OC2CCC3CC=CC32)cc1 | CI | 0 |
Cl.O=C1NCCCNCCCNCCCNC(=O)c2cccc1n2 | CI | 0 |
Oc1ccc(Oc2cc3c4nc(nc5nc(nc6nc(nc7nc(n4)c4cc(Oc8ccc(O)cc8)c(Oc8ccc(O)cc8)cc74)c4cc(Oc7ccc(O)cc7)c(Oc7ccc(O)cc7)cc64)c4cc(Oc6ccc(O)cc6)c(Oc6ccc(O)cc6)cc54)c3cc2Oc2ccc(O)cc2)cc1 | CI | 0 |
Cc1cc(=O)oc2c3c(ccc12)OC(c1ccc(Br)cc1)CC3=O | CI | 0 |
C(=NCCCN1CCN(CCCN=Cc2cccc3ccccc23)CC1)c1cccc2ccccc12 | CI | 0 |
Cl.c1ccc2c(CN3CCC(C4CCN(Cc5cccc6ccccc56)CC4)CC3)cccc2c1 | CI | 0 |
O=C(NC(=Cc1ccc(Cl)cc1)c1nc2ccccc2c(=O)n1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 | CI | 0 |
c1ccc(CC2COC(c3cccs3)=N2)cc1 | CI | 0 |
OCC1N=C(c2cccs2)OC1c1ccccc1 | CI | 0 |
Oc1c(N2CCOCC2)cc(-c2cc(N3CCOCC3)c(O)c3ccccc23)c2ccccc12 | CM | 1 |
Cc1cc2c(nn1)CCc1c-2no[n+]1[O-] | CI | 0 |
CC1=NOC2(C1)C(=NO)CCCC2=NO | CI | 0 |
[O-][N+]1=C2CCCC(=NO)C2(O)C2CCCCC21N1CCOCC1 | CI | 0 |
CC1(N2CCOCC2)CC2C(=NO)CCCC2=[N+]1[O-] | CI | 0 |
CC1=CC(O)(c2ccccc2)C(N2CCOCC2)N1O | CI | 0 |
CN1CC(c2ccccc2)=CC2=C1C=CC(=N)C2=NN | CI | 0 |
COC(=O)CNC(=O)Nc1cc(N2C(=O)ON3C2C(C)(C)N(O)C3(C)C)ccc1C | CI | 0 |
O=c1c(S(=O)(=O)Oc2ccccc2)coc2cc(F)ccc12 | CI | 0 |
CC1OC(C(C)(C)C)OC(=O)C1C(OC(=O)c1ccccc1)c1cccc2ccccc12 | CI | 0 |
O=C1CC(c2ccc(Cl)cc2)NC(=O)N1CCN1CCCC1 | CI | 0 |
O=C1CC(c2ccc(Cl)cc2)NC(=O)N1CCCl | CI | 0 |
O=C1CC(c2ccccc2)NC(=O)N1CCN1CCOCC1 | CI | 0 |
O=C1CC(c2ccco2)NC(=O)N1CCCl | CI | 0 |
O=C1CC(c2ccoc2)NC(=O)N1CCCl | CI | 0 |
O=C1CC(c2ccsc2)NC(=O)N1CCCl | CI | 0 |
Cc1csc2nc3c(cnn3C)c(=S)n12 | CI | 0 |
S=c1c2cn[nH]c2nc2scc(-c3ccc(Cl)cc3)n12 | CI | 0 |
O=c1c2cn[nH]c2nc2scc(-c3ccc(Cl)cc3)n12 | CI | 0 |
Cc1csc2nc3[nH]ncc3c(=O)n12 | CI | 0 |
O=C(CSc1nc(O)c2cn[nH]c2n1)c1ccc(Cl)cc1 | CI | 0 |
CSC1=C(c2ccc(Cl)cc2)SC(N2CCCCC2)N1c1ccc([N+](=O)[O-])cc1 | CI | 0 |
C(#Cc1ccccc1)SC1=C(c2ccccc2)SC(=C(SC#Cc2ccccc2)c2ccccc2)S1 | CI | 0 |
CSc1cc(Br)ccc1-n1c(C(=O)c2ccccc2)c(SC)n(-c2ccccc2)c1=O | CI | 0 |
CSC(SC)=C(C(=O)c1ccc(Cl)cc1)n1c(=O)sc2cc(Br)ccc21 | CI | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.