smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
Cc1cccc(C2NC(=S)N3C(c4cccc(C)c4)NC(=S)N23)c1
| 0 |
S=C1NC(c2ccc(Cl)cc2)N2C(=S)NC(c3ccc(Cl)cc3)N12
| 0 |
O=C1NC(c2cccc(Cl)c2)N2C(=O)NC(c3cccc(Cl)c3)N12
| 0 |
O=C1NC(c2ccco2)N2C(=O)NC(c3ccco3)N12
| 0 |
S=C1NC(c2ccco2)N2C(=S)NC(c3ccco3)N12
| 0 |
O=C1NC(c2cccs2)N2C(=O)NC(c3cccs3)N12
| 0 |
S=C1NC(c2cccs2)N2C(=S)NC(c3cccs3)N12
| 0 |
COc1cccc(C2NC(=O)N3C(c4cccc(OC)c4)NC(=O)N23)c1
| 0 |
COc1cccc(C2NC(=S)N3C(c4cccc(OC)c4)NC(=S)N23)c1
| 0 |
COc1ccc(C2NC(=O)N3C(c4ccc(OC)cc4)NC(=O)N23)cc1
| 0 |
COc1ccc(C2NC(=O)N3C(c4ccc(OC)c(OC)c4)NC(=O)N23)cc1OC
| 0 |
COc1ccc(C2NC(=S)N3C(c4ccc(OC)c(OC)c4)NC(=S)N23)cc1OC
| 0 |
O=C1CCCN(Cc2ccccc2)C(=O)N1
| 0 |
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C
| 0 |
Nc1ncnc2[nH]c(CO)nc12
| 0 |
NN=C(C=C1C(=O)Nc2ccccc21)c1ccccc1
| 0 |
O=C(C=Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)OCc1ccccc1
| 0 |
COc1ccc(C=CC(=O)Oc2cc(O)cc(O)c2)cc1
| 0 |
CCOC(=O)c1cnn2c(SC)ncnc12
| 0 |
CC1=NCC(C)NC(C)(C)CC(C)=NCCNC(C)(C)C1.F[B-](F)(F)F
| 0 |
CC1=NC(C)CNC(C)(C)CC(C)=NC(C)CNC(C)(C)C1.[O-][Cl+3]([O-])([O-])O
| 0 |
CC1NCCNCCNCCNC(C)c2cccc1n2
| 0 |
C[SH](C)(=O)CCCS(=O)(=O)O
| 0 |
C[S+](C)CCS(=O)(=O)O
| 0 |
C[S+](C)c1ccccc1.[O-][Cl+3]([O-])([O-])O
| 0 |
Cc1ccc(S(=O)(=O)SS(=O)(=O)c2ccc(C)cc2)cc1
| 0 |
CCOC(=O)CN1C(=O)Cc2ccccc21
| 0 |
Cl[Sn](Cl)(C12C3=C4C5=C1[Fe]45321678C2=C1C6C7=C28)C12C3=C4C5=C1[Fe]45321678C2=C1C6C7=C28
| 0 |
N#CC(=Cc1c(Cl)cccc1Cl)c1ccc([N+](=O)[O-])cc1
| 0 |
N#CC(=Cc1cc(Cl)cc(Cl)c1O)c1ccc([N+](=O)[O-])cc1
| 0 |
CC(=O)Nc1ccc(C=C(C#N)c2ccc(C)cc2)cc1
| 0 |
N#CC(=Cc1cccc(OCc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
| 0 |
Cc1ccc(-n2c(=S)[nH]c3ccc(C)cc3c2=O)cc1
| 0 |
N#CC(=Cc1cc(Br)cc(Br)c1O)c1ccc([N+](=O)[O-])cc1
| 0 |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(OC)cccc3nc2-1
| 0 |
O=C(NC(=S)Nc1ccccn1)c1ccccc1
| 0 |
C=C1CC(c2ccc(S(=O)(=O)N3CCOCC3)cc2)OC1=O
| 0 |
C[N+](C)([O-])CCC=C1c2ccccc2CCc2ccccc21
| 0 |
CN(C)c1ccc(C=C2C=Cc3ccccc32)c(F)c1
| 0 |
C(=Cc1nc2ccccc2o1)c1ccc2c(c1)OCO2
| 0 |
CS(=O)(=O)c1ccc(C=C2C=Cc3ccccc32)cc1
| 0 |
COc1cc2nc(CCc3nc4cc(OC)c(OC)cc4[nH]3)[nH]c2cc1OC
| 1 |
c1ccc(C(c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
| 0 |
CC(c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O
| 0 |
C[N+]1(C)N=C(c2ccccc2)C=C1O
| 0 |
N=C(N)NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1
| 0 |
CCCCN(CCCC)N=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCCCCCCCCC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
CCCCCN(CCCCC)N=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4
| 0 |
C=CC1=C(C)C2=[N+]3C1=Cc1c(C)c(CCC(=O)O)c4n1[Co-2]31n3c(c(C)c(C=C)c3=C2)=CC2=[N+]1C(=C4)C(CCC(=O)O)=C2C
| 0 |
CCC1CN(C)C2Cc3c([nH]c4ccccc34)C(=O)CC1C2C(=O)OC
| 0 |
CCOC1(OCC)CC2C(=O)CCCC21OC(C)=O
| 0 |
O=C1CC23CCC12CCCC3=O
| 0 |
COC1(OC)CC2C(=O)CCCC21OC
| 0 |
COC1(OC)CC2C(=O)CCCC21OC(C)=O
| 0 |
CC=C1CC2C(OC)Nc3cc(O)c(OC)cc3C(=O)N2C1
| 0 |
COc1ccc(-c2c(C)c(C)nc(O)c2C(=O)O)c(OCc2ccccc2)c1OC
| 0 |
Cl[Ho](Cl)Cl
| 0 |
O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)c([N+](=O)[O-])c3)cc2[N+](=O)[O-])cc1
| 0 |
O=C(CBr)N1CCC2(CC1)SSC1(CCN(C(=O)CBr)CC1)S2
| 0 |
Cc1ccc(S(=O)(=O)OC2CCN(C)CC2)cc1
| 0 |
N=C1NC2=NC(=O)C(=O)N2N1
| 0 |
O=C1N=C2NC=NN2C1=O
| 0 |
O=C(c1ccccc1)C(Nc1nc2[nH]c(-c3ccccc3)c(-c3ccccc3)n2n1)c1ccccc1
| 0 |
CC(O)(c1ccncc1)c1cc2ccccc2n1S(=O)(=O)c1ccccc1
| 0 |
COc1ccc(C(C)(O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2)cc1
| 0 |
COCn1c(C(=O)c2ccc(OC)cc2)cc2ccccc21
| 0 |
COCn1c2ccccc2c2nc(-c3ccncc3)nc(-c3ccncc3)c21
| 0 |
CCC12C=CCN3CCC4(c5cc(C(c6ccc(OC)cc6)c6cc7ccccc7n6S(=O)(=O)c6ccccc6)c(OC)cc5N(C)C4C(O)(C(=O)OC)C1OC(C)=O)C32
| 0 |
CCOC(=O)c1c(C)c2c(n1C)CCc1c[nH]nc1-2
| 0 |
CC(=O)OCC1OC(OC2=C(c3ccccc3)C(=O)C(OC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)=C(c3ccccc3)C2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
| 0 |
O=C1C(O)=C(c2ccccc2C(=O)O)C(=O)C(O)=C1c1ccccc1C(=O)O
| 0 |
O=CC(NC(=O)N(CCCl)N=O)C(O)C(O)C(O)CO
| 0 |
CN(C)CCC(=O)C=Cc1ccccc1
| 0 |
CC(C)=CCCC(O)C1CCC2C3CCC4CCCCC4(C)C3CCC12C
| 0 |
CC(C)(O)CCCC1CCC2C3CCC4CCCCC4(C)C3CCC2(C)C1O
| 0 |
CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CCC2C(C)(C)O)C1
| 0 |
CC12CCCCC1CC(=O)C(=CO)C2
| 0 |
O=C(O)c1ccccc1S(=O)O
| 0 |
CN1Cc2ccccc2C=Cc2ccccc21
| 0 |
CCCCCCCCCCCCCCCCC(C(=O)OC)S(=O)(=O)O
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN(C)c5nc6c(N)ncnc6n5C5OC(CO)C(O)C5O)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=Nn5cnc6c(ncn6C6OC(CO)C(O)C6O)c5=O)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
On1ccccc1=S
| 0 |
Clc1ccc2c(c1)Sc1ccc(Cl)cc1S2
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCCCCCCCCCCCCCC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CC(Cc6ccccc6)CC5C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
| 0 |
Clc1nn2nnnc2c2ccccc12
| 0 |
CNC(C)(C)C(SSSC(c1ccc(Cl)cc1)C(C)(C)NC)c1ccc(Cl)cc1
| 0 |
Cc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)cc1)O2
| 0 |
CC1CCCC(C)[N+]1=C(Nc1cccc(Cl)c1)c1ccccc1
| 0 |
Clc1cccc(NC(c2ccccc2)=[N+]2CCCCC2)c1
| 0 |
COc1cc(OC)c(OC)cc1C=Cc1cc[n+](C)c2ccccc12
| 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)O)CC3OC1CC(N)C(O)C(C)O1
| 0 |
C=C1CCOC2(C(O)C(C)(O)CO)NC(=O)C1(O)NC2=O
| 0 |
CC1(C)CC(=O)CC(C)(C)ON1
| 0 |
C1=[N+]2CC[N+]3=Cc4ccccc4O[Co-3]23([n+]2ccccc2)Oc2ccccc21
| 0 |
CC1=[N+]2CCCN3CCN4CCC[N+](=C1C)[Ni-2]342.[O-][Cl+3]([O-])([O-])O
| 0 |
Br[Ni-4]12(Br)(NCCN1)NCCN2
| 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.