smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccccc1
| 0 |
CCC(=O)OC1(c2ccccc2)CCN(CCC(=O)c2ccccc2)CC1C
| 0 |
CCOC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O
| 0 |
O=C(NP(=O)(N1CC1)N1CC1)c1cc(I)ccc1I
| 0 |
C#CCN1CCC2=C(C1)c1c(O)cc(C(C)C(C)CCCCC)cc1OC2(C)C
| 0 |
O=C1OCCN1N1C(=O)CC2(CCCCC2)C1=O
| 0 |
O=C1OCCN1N1C(=O)CC2(CCN(Cc3ccccc3)CC2)C1=O
| 0 |
O=C1CC2CCC(C1)N2CC1COc2ccccc2O1
| 0 |
CN1CCC(OC(=O)C(O)(C#Cc2ccccc2)c2ccccc2)CC1
| 0 |
Nc1snc2ncccc12
| 0 |
CC12CCC(O)CC1=CCC1C2CCC2(C)C1CC1=CC(C#N)C(=O)NC12O
| 0 |
Nc1nccc2c1ncn2C1OC(CO)C(O)C1O
| 0 |
COC(=O)C12C=CC(C1)n1c(=O)n(-c3ccccc3)c(=O)n12
| 0 |
CC1=C2C(=C(CBr)OS1(=O)=O)C(=O)c1ccccc12
| 0 |
COc1cc2cc[n+](C)c(Cc3ccccc3)c2cc1OC
| 0 |
Cc1cc[n+](CC(=O)CC(O)(C(F)(F)F)C(F)(F)F)cc1
| 0 |
COc1cc(C(=O)NN=CN(C)C)cc(OC)c1OC
| 0 |
CN(C)C=Nc1c(C#N)c(CC#N)nn1-c1ccccc1
| 0 |
Cc1cc(NC(=O)NCC(Cl)=CCl)c2ccccc2n1
| 0 |
COc1cc(C)c(O)c(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c1
| 0 |
COc1ccc(OC)c(CCc2cc(OC)ccc2OC)c1
| 0 |
CN(C)C=C1C(=O)NC(=O)NC1=O
| 0 |
CN(C)C=C1C(=O)c2ccccc2C1=O
| 0 |
CC1(CC(O)(C(F)(F)F)C(F)(F)F)NC(=O)NC1=O
| 0 |
O=C(NCC=CBr)Nc1cnc2ccccc2c1
| 0 |
BrC=C(Br)C[N+]12CN3CN(CN(C3)C1)C2
| 0 |
ON=C(Cc1ccccc1)CC(O)(C(F)(F)F)C(F)(F)F
| 0 |
CC(C)(C)NC(=O)CCC(CC(=O)NC(C)(C)C)S(=O)(=O)O
| 0 |
N#CCCC(CC#N)S(=O)(=O)O
| 0 |
O=C(Nc1nc(Cl)nc(Cl)n1)N1CCOCC1
| 0 |
O=C(O)c1c(F)c(F)c(S)c(F)c1F
| 1 |
Brc1ccc(N2N=NC3CN(c4ccccc4)CC32)cc1
| 0 |
Brc1ccc(N2N=NC3CNCC32)cc1
| 0 |
O=C(OC1(c2ccccc2)OC(=O)c2ccccc21)c1ccccc1C(=O)c1ccccc1
| 0 |
NCCCN1c2ccccc2Sc2ccc(Cl)cc21
| 0 |
Clc1ccc(NC2=NCCCS2)c2ccccc12
| 0 |
CC(C)N(C=C(C#N)C#N)C(C)C
| 0 |
C=C(Br)CNC(=O)Nc1ccccn1
| 0 |
O=C(CCC[n+]1ccccc1)CC(O)(C(F)(F)F)C(F)(F)F
| 0 |
CN(C)CCC1(c2ccccc2)C=Cc2ccccc21
| 0 |
CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1
| 0 |
NCCc1ccc(O)c(O)c1
| 0 |
CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)C=CC(=O)O
| 0 |
CC(CC1c2ccccc2CCc2ccccc21)CN(C)C
| 0 |
CC(Cc1ccccc1)NC(=O)CCNNC(=O)c1ccncc1
| 0 |
O=[N+]([O-])c1ccc2nsnc2c1
| 0 |
CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21
| 0 |
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O
| 0 |
CN(C)CCCn1c2c(c3ccccc31)CCCCCC2
| 0 |
CCN(CC)CCOC(=O)c1ccc(N)cc1
| 0 |
CN(C)CCN1C(=O)CC(c2ccccc2)Sc2ccccc21
| 0 |
Cn1nnn2c(-c3ccccc3)nnc12
| 0 |
Cc1c2ccccc2c(CSCCC(N)C(=O)O)c2ccccc12
| 0 |
COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC)C1OC
| 0 |
NC(=O)N1c2ccccc2C=Cc2ccccc21
| 0 |
O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
| 0 |
CC1NC(=O)COC1c1ccccc1
| 0 |
FC(F)(F)c1ccc2c(c1)N(CCCNCCN1CCOCC1)c1ccccc1S2
| 0 |
C=CCC(N)Cc1ccccc1
| 0 |
COc1cc2c(cc1OC)C(CCc1ccc(Cl)cc1)N(C)CC2
| 0 |
CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21
| 0 |
CN(C)CCC=C1c2ccccc2CCc2ccccc21
| 0 |
CNCCCC1c2ccccc2C=Cc2ccccc21
| 0 |
CCCC(Cc1ccccc1)N1CCCC1
| 0 |
O=C1[OH+][Cu-4]234NC1CS[S+]2CC(N3)C(=O)[OH+]4
| 0 |
COc1cc(CC2Cc3cccc(O)c(=O)c3C(=O)O2)cc(OC)c1OC
| 0 |
O=C1Cc2cccc(O)c(=O)c2C(=O)O1
| 0 |
CCc1c(O)c2c(c(O)c1C(C)=O)C(=O)c1c(cc(O)c(C(=O)O)c1C(=O)O)C2=O
| 0 |
OC1C2CCN(CC2)C1CNC12CC3CC(CC(C3)C1)C2
| 1 |
CN(C)c1ccc(C(=O)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
| 0 |
O=C1C2CCN(CC2)C1CNC1(c2ccccc2)CCCCC1
| 0 |
O=C1C2CCN(CC2)C1Cn1cnc2c(Cl)ncnc21
| 0 |
CN(C)CC1C(OC(=O)C(O)(c2ccccc2)c2ccccc2)C2CCN1CC2
| 0 |
COc1cc(CC2C(O)C3CCN2CC3)cc(OC)c1OC
| 0 |
CN(C)CC1C(O)C2CCN1CC2
| 0 |
O=C(OC1C2CCN(CC2)C1CN1CC=C(c2ccccc2)CC1)C(O)(c1ccccc1)C1CCCC1
| 0 |
CN1CCN(Cc2nc3cccc4c3c([n+]2[O-])-c2ccccc2-4)CC1
| 0 |
CN(C)c1ccc(N=Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
| 0 |
Cc1cc2c(c(=O)o1)C(=O)CC(C)O2
| 0 |
CC(=O)C1c2ccccc2C(C(C)=O)(c2ccccc2)C1c1ccccc1
| 0 |
CNc1nc(N)nc(O)c1N=O
| 0 |
Cc1cc(-n2c(C)ccc2C)no1
| 0 |
Cc1cc(C)cc(OCC2CNC(=O)O2)c1
| 0 |
CN(C)C1=NC(=O)C(c2ccccc2)O1
| 0 |
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
| 0 |
O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
| 0 |
O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1
| 0 |
CN(C)C(=O)C1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
| 0 |
O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
| 0 |
O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1
| 0 |
c1ccc(C2CN3CCSC3=N2)cc1
| 0 |
O=P(OCc1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
CCCCN(CCCC)P(=S)(OCC)OCC
| 0 |
CCCCCSP(=S)(C(C)C)C(C)C
| 0 |
CC(C)P(=S)(OCc1ccccc1)C(C)C
| 0 |
CC(C)(C)C1COP(=O)(C(C)(C)C)OC1.CC(C)(C)C1COP(=O)(C(C)(C)C)OC1
| 0 |
CC(C)(C)P1(=O)OCC(c2ccccc2)CO1.CC(C)(C)P1(=O)OCC(c2ccccc2)CO1
| 0 |
CC(C)(C)C1COP(C)(=S)OC1.CC(C)(C)C1COP(C)(=S)OC1
| 0 |
CC(C)(C)C1COP(=S)(C(C)(C)C)OC1.CC(C)(C)C1COP(=S)(C(C)(C)C)OC1
| 0 |
CC(C)(C)C1COP(=S)(c2ccccc2)OC1
| 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.