smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
O=C1CC(CC(O)C2CCCCC2O)CC(=O)N1 | 0 |
CC1CCCC(C(=O)CC2CC(=O)NC(=O)C2)C1=O | 0 |
CCOC(=O)c1nnc2sc(-c3ccccc3)nn12 | 0 |
COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1OC | 0 |
COc1ccc(-c2cc(=O)c3c(C)cc(O)cc3o2)cc1OC | 0 |
COc1cc(-c2cc(=O)c3c(C)cc(O)cc3o2)cc(OC)c1OC | 1 |
CC1C(=O)c2cc3c(cc2CCN(C)Cc2c1ccc1c2OCO1)OCO3 | 0 |
COc1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1 | 0 |
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1OC | 0 |
COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1 | 0 |
CC=C1CN2CCC34c5ccccc5N5C(=O)CCC(C1CC23)C54 | 0 |
COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 | 0 |
CN1C(=O)C2(Nc3ccccc3N2)c2ccccc21 | 0 |
COC1C(O)C(C)OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O | 0 |
OCC12C3C4C5C3C1C5C42 | 0 |
CC(=O)N1C(=O)C2(NCCCN2)c2ccccc21 | 0 |
COC(=O)CC(O)(CCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4 | 0 |
O=[N+]([O-])c1ncn(C2OC(CO)C(O)C2O)c1S | 0 |
O=C(O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21 | 0 |
C=C(C)C(=O)OC1CC23OC2CCC(=CC2OC(=O)C(=C)C21)COC3O | 0 |
O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 | 0 |
CSc1ccc(C=Cc2ccnc3ccccc23)cc1 | 0 |
Nc1c(Br)cc(C=C2C=Cc3ccccc32)cc1Br | 0 |
CN(C)N=Nc1ccc(C=C2C=Cc3ccccc32)cc1 | 0 |
COC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CC(O)C(O)C(C)(C(=O)OC)C4CCC3(C)C1(CO)CC2 | 0 |
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(CO)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)OC6OC(CO)C(O)C(O)C6O)C5CCC43C)C2C1 | 0 |
CC1(C(=O)O)OC12CCCCC2 | 0 |
CCOC(=O)C1(C)CC12CCCCC2 | 0 |
CCCCCCCCCCCCCCCCSS(C)(=O)=O | 0 |
CS(=O)(=O)SCCCS(=O)(=O)O | 0 |
CS(=O)(=O)SCc1ccc([N+](=O)[O-])cc1 | 0 |
CCCCCCCCCCSS(=O)(=O)c1ccc(C)cc1 | 0 |
CCCCCCCCCCCCSS(=O)(=O)c1ccc(C)cc1 | 0 |
CCCCCCCCCCCCCCCCSS(=O)(=O)c1ccc(C)cc1 | 0 |
CCCCCCCCCCCCCCCCSS(=O)(=O)CCCCCCCC | 0 |
CCCCCCCCCCCCSS(=O)(=O)c1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)SCc2ccccc2)cc1 | 0 |
CC1=NOC(=O)C12CC2 | 0 |
CCOC(=O)C1=C(N)SCCC1 | 0 |
N=c1[nH][nH]c2nc3n(c(=O)c12)CCCCC3 | 0 |
CC1Cc2c(nc3n(c2=O)CCCCC3)O1 | 0 |
Oc1cccc2ccc(SSc3ccc4cccc(O)c4n3)nc12 | 0 |
NC1=CNC(=O)C1 | 0 |
O=C(NO)Nc1ccc(Cl)c(Cl)c1 | 0 |
O=C(NO)Nc1ccc(Cl)cc1 | 0 |
N#CNC(=N)NC1=CC(=O)C(=O)c2ccccc21 | 0 |
N=C1NNC(=O)C1N=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | 0 |
CC=CC(C1=C(O)C(=O)c2ccccc2C1=O)C1=C(O)C(=O)c2ccccc2C1=O | 0 |
COc1cc(C(C2=C(O)C(=O)c3ccccc3C2=O)C2=C(O)C(=O)c3ccccc3C2=O)cc(Br)c1O | 0 |
O=C1C(O)=C(C(C=Cc2ccccc2)C2=C(O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21 | 0 |
O=C1C(O)=C(C(CCc2ccccc2)C2=C(O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21 | 0 |
CC12CC(OC1=O)C(=O)c1ccccc12 | 0 |
Cc1nc(N)nc(N)c1CCCCc1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)SCCN)cc1 | 0 |
CC=CCC1(C(C)C)C(=O)NC(=S)NC1=O | 0 |
O=c1[nH]c(=O)n(C2C=CC(CO)O2)cc1F | 0 |
CC1OC(n2cnc3c(O)ncnc32)C(O)C(O)C1O | 0 |
O=C(O)Cc1ccccc1 | 0 |
O=c1sc2ccccc2n1CCSSCCn1c(=O)sc2ccccc21 | 0 |
S=c1sc2ccccc2n1CCSSCCn1c(=S)sc2ccccc21 | 0 |
CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C | 0 |
CS(=O)(=O)Sc1ccccc1C(=O)O | 0 |
Cc1ccc(SS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 | 0 |
Cc1ccc2nnn3c(=N)[nH]c(=N)nc3c2c1 | 0 |
C1CCC(CC[N+]23CC[N+](CCC4CCCC4)(CC2)C3)C1 | 0 |
COC(=S)NP(=O)(NC(=S)OC)NC(=S)OC | 0 |
CCOC(=S)NP(=O)(NC(=S)OCC)NC(=S)OCC | 0 |
NC(=S)NP(=O)(NC(N)=S)NC(N)=S | 0 |
CC(=O)Nc1ccccc1C(C#N)=Cc1ccccc1 | 0 |
N#CC(=Cc1ccccc1)c1ccccc1[N+](=O)[O-] | 0 |
COc1ccc(C=C(C#N)c2ccccc2[N+](=O)[O-])cc1 | 0 |
COc1ccc([N+](=O)[O-])c(C(C#N)=Cc2ccccc2)c1 | 0 |
N#CC(=Cc1ccc(Cl)cc1)c1ccccc1[N+](=O)[O-] | 0 |
CC1(C)OC2OC(CO)C(N)C2O1 | 0 |
c1ccc([PH](Cc2cccc(C[PH](c3ccccc3)(c3ccccc3)c3ccccc3)c2)(c2ccccc2)c2ccccc2)cc1 | 0 |
O=S(=O)(O)CC(O)CSSCC(O)CS(=O)(=O)O | 0 |
O=S(=O)(F)c1ccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
CC1=CC2OC3CC4OC(=O)C=CC=CC(=O)OCCC(C)C(O)C(=O)OCC2(CC1)C4(C)C31CO1 | 0 |
COc1cc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc(OC)c1OC | 0 |
O=C1C(O)=C(CC=C(Cl)Cl)C(=O)c2ccccc21 | 0 |
CC=CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
Cc1ccc(C)c(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c1 | 0 |
O=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21 | 0 |
Cc1nccc2c(C)c3sc4ccccc4c3cc12 | 0 |
CC1=C(C#N)C2(C(=O)Nc3ccccc32)C(C#N)=C(C)N1 | 0 |
CC1=C(C#N)C2(C(=O)N(C)c3ccccc32)C(C#N)=C(C)N1 | 0 |
CC1=C(C#N)C2(C(=O)N(C)c3ccccc32)C(C#N)=C(C)N1c1ccccc1 | 0 |
c1ccc2c(c1)ncn1nnnc21 | 0 |
O=C(O)C=CCCC1SCC2NC(=O)NC21 | 0 |
CC1OC(OCC2OC(Oc3ccc4c(=O)c(-c5ccc6c(c5)OCO6)coc4c3)C(O)C(O)C2O)C(O)C(O)C1O | 1 |
CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13 | 0 |
O=C1CCC2CN3CCc4c([nH]c5ccccc45)C3CC2C1 | 0 |
C[N+]12C(=O)CC3OCC=C4C[N+]5(C)CCC6(c7ccccc71)C2C3C4CC65O | 0 |
O=C(Nc1ccc(S(=O)(=O)Nc2ccc(N=Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)cc1)C(N1CC1)(N1CC1)N1CC1 | 0 |
COc1cc(-c2cc(=O)c3c(O)cc(C)cc3o2)cc(OC)c1OC | 0 |
COc1cc(-c2cc(=O)c3ccc(O)cc3o2)cc(OC)c1OC | 0 |
O=C1c2c(O)ccc(Nc3ccc(N=Nc4ccccc4)cc3)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21 | 0 |
CC1CCCC(C(O)CC2CC(=O)NC(=O)C2)C1O | 0 |
CC1CCC(=O)C(C(=O)CC2CC(=O)NC(=O)C2)C1 | 0 |
CC1CCC(O)C(C(O)CC2CC(=O)NC(=O)C2)C1 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.