Datasets:
HR-machine
/
HIV

Dataset card Data Studio Files
xet
 Community
smiles
stringlengths
4
580
activity
stringclasses
3 values
HIV_active
int64
0
1
Cc1ccc(S(=O)(=O)NNC2Oc3cc4c(cc3C(c3ccccc3O)C2C)OCO4)cc1
CI
0
COc1ccc(C2c3cc4c(cc3OC(NNS(=O)(=O)c3ccc(C)cc3)C2C)OCO4)cc1
CI
0
COc1cc(C2c3cc4c(cc3OC(NNS(=O)(=O)c3ccc(C)cc3)C2C)OCO4)cc(OC)c1OC
CI
0
COc1cccc(C2c3cc4c(cc3OC(NNS(=O)(=O)c3ccc(C)cc3)C2C)OCO4)c1O
CI
0
COc1cc(C2c3cc4c(cc3OC(NNS(=O)(=O)c3ccc(C)cc3)C2C)OCO4)cc(OC)c1O
CI
0
O=c1c2ccccc2nc(NN=Cc2ccccc2O)n1-c1ccccc1
CI
0
O=c1c2ccccc2nc(NN=Cc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1
CI
0
COc1ccc(C=NNc2nc3ccccc3c(=O)n2-c2ccccc2)cc1
CI
0
O=c1c2ccccc2nc(NN=Cc2ccc(Cl)cc2)n1-c1ccccc1
CI
0
CN(C)c1ccc(C=NNc2nc3ccccc3c(=O)n2-c2ccccc2)cc1
CI
0
COc1cc(OC)c(C=NNc2nc3ccccc3c(=O)n2-c2ccccc2)c(OC)c1
CI
0
CC(=O)OCC1OC(n2c(C)cc(-c3cccc4ccccc34)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
CI
0
CCc1cc(-c2cccc3ccccc23)c(C#N)c(=S)n1C1OC(CO)C(O)C(O)C1O
CI
0
Cc1cc(-c2cccc3ccccc23)c(C#N)c(=S)n1C1OC(CO)C(O)C(O)C1O
CI
0
CCOC(=O)c1c(-c2cccc3ccccc23)c(C#N)c(=S)n(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c1C
CI
0
CC(=O)c1c(-c2cccc3ccccc23)c(C#N)c(=S)n(C2OC(CO)C(O)C(O)C2O)c1C
CI
0
CC(=O)OCC1OC(n2c(C)c(C(C)=O)c(-c3cccc4ccccc34)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
CI
0
O=[N+]([O-])C(=C(Nc1ccccc1)Nc1ccccc1)C(Cl)=C(Cl)Cl
CI
0
O=[N+]([O-])C(Cl)=CC(=C(Nc1ccccc1)Nc1ccccc1)[N+](=O)[O-]
CI
0
O=[N+]([O-])C(=C(Nc1ccccc1)Nc1ccccc1)C(Cl)=C(Cl)Br
CI
0
Cc1ccc(NC(Nc2ccc(C)cc2C)=C(C=C(Cl)[N+](=O)[O-])[N+](=O)[O-])c(C)c1
CI
0
Cc1ccc(NC(Nc2ccc(C)cc2C)=C(C(Cl)=C(Cl)Cl)[N+](=O)[O-])c(C)c1
CI
0
O=C(C(Cl)=C(Nc1ccccc1)Nc1ccccc1)C(Cl)Cl
CI
0
c1ccc(-n2nc3ccc4nonc4c3n2)cc1
CI
0
COc1cc2nn(-c3ccccc3)nc2c2nonc12
CI
0
Oc1ccccc1-n1nc2ccc3nonc3c2n1
CI
0
O=[N+]([O-])c1ccc(-n2nc3ccc4nonc4c3n2)cc1
CI
0
Brc1cc2nn(-c3ccccc3)nc2c2nonc12
CI
0
O=[N+]([O-])c1c(O)c2nonc2c2nn(-c3ccccc3)nc12
CI
0
COc1ccc(C2=C(OC(C)=O)c3cccn3-c3ccccc3S2)cc1
CI
0
CCCC(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
CI
0
CCC(=O)OC1=C(c2ccccc2)Sc2ccc(Cl)cc2-n2cccc21
CI
0
COc1ccc(C2=C(OC(C)=O)c3cccn3-c3ccc(Cl)cc3S2)cc1
CI
0
COc1ccc(C2=C(OC(=O)N(C)C)c3cccn3-c3cc(Cl)ccc3S2)cc1
CI
0
COc1ccc(C2=C(OC(=O)N(C)C)c3cccn3-c3cc(C(F)(F)F)ccc3S2)cc1
CI
0
Cc1cc(C)n(-c2nc(C)c(CCO)c(O)n2)n1
CI
0
Cc1cc(O)nc(-n2nc(C)c(CCO)c2O)n1
CI
0
CCOC(=O)Cc1cc(O)nc(-n2nc(C)c(CCO)c2O)n1
CI
0
CCOC(=O)c1cnc(-n2nc(C)c(CCO)c2O)nc1O
CI
0
Cc1nn(-c2ncc(C#N)c(O)n2)c(O)c1CCO
CI
0
Cc1nn(-c2ncc(C(=O)O)c(O)n2)c(O)c1CCO
CI
0
N#CC(=CNC(=S)Nc1cc(Cl)ccc1Cl)C(=O)c1ccc2ccccc2c1
CI
0
N#CC(=CNC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccc2ccccc2c1
CI
0
CCc1cccc(CC)c1NC(=S)NC=C(C#N)C(=O)c1ccc2ccccc2c1
CI
0
CCc1cccc(C(C)(C)C)c1NC(=S)NC=C(C#N)C(=O)c1ccc2ccccc2c1
CI
0
N#CC(=CNC(=S)Nc1ccccc1Cl)C(=O)c1ccc2ccccc2c1
CI
0
COc1ccccc1NC(=S)NC=C(C#N)C(=O)c1ccc2ccccc2c1
CI
0
Cc1ccc(S(=O)(=O)C(C#N)=CNC(=S)Nc2ccc(C)cc2C)cc1
CI
0
Cc1ccc(S(=O)(=O)C(C#N)=CNC(=S)Nc2cc(Cl)ccc2Cl)cc1
CI
0
Cc1ccc(S(=O)(=O)C(C#N)=CNC(=S)Nc2ccccc2)cc1
CI
0
CCc1cccc(CC)c1NC(=S)NC=C(C#N)S(=O)(=O)c1ccc(C)cc1
CI
0
COc1ccccc1NC(=S)NC=C(C#N)S(=O)(=O)c1ccc(C)cc1
CI
0
Cc1ccc(S(=O)(=O)C(C#N)=CNC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1
CI
0
Cc1cccc(C)c1NC(=S)NC=C1C(=O)NC(=O)NC1=O
CI
0
COc1ccccc1NC(=S)NC=C1C(=O)NC(=O)NC1=O
CI
0
Cc1ccc(NC(=S)NC=C2C(=O)NC(=O)NC2=O)c(C)c1
CI
0
O=C1NC(=O)C(=CNC(=S)Nc2ccccc2)C(=O)N1
CI
0
NS(=O)(=O)c1ccc(NC(=S)NC=C2C(=O)NC(=O)NC2=O)cc1
CI
0
O=C1NC(=O)C(=CNC(=S)Nc2cc(Cl)ccc2Cl)C(=O)N1
CI
0
CCOc1ccc(C=C2NC(=S)N(CN3CCCCC3)C2=O)cc1
CI
0
O=C1C(=Cc2ccccc2)NC(=S)N1CN1CCCCC1
CI
0
COc1ccc(C=C2NC(=S)N(CN3CCCCC3)C2=O)cc1
CI
0
Cc1ccc(C=C2NC(=S)N(CN3CCCCC3)C2=O)cc1
CI
0
O=C1C(=Cc2ccc(Cl)cc2)NC(=S)N1CN1CCCCC1
CI
0
O=C1C(=Cc2ccc(O)cc2)NC(=S)N1CN1CCCCC1
CI
0
CCCCN(CCCC)CN1C(=O)C(=Cc2ccc(NC(C)=O)cc2)NC1=S
CI
0
COc1ccccc1C=C1NC(=S)NC1=O
CI
0
Cc1ccc(C=C2NC(=S)NC2=O)cc1
CI
0
O=C1NC(=S)NC1=Cc1ccc(Cl)cc1
CI
0
O=C1NC(=S)NC1=Cc1ccccc1
CI
0
COc1ccc(C=C2NC(=S)NC2=O)cc1
CI
0
CCOC(=O)C(=CN1CCNC1=S)C(=O)OCC
CI
0
N#CC(C#N)=CN1CCNC1=S
CI
0
N#CC(=CN1CCNC1=S)C(N)=O
CI
0
COC(=O)C(C#N)=CN1CCNC1=S
CI
0
CCOC(=O)C(=O)C(=CN1CCNC1=S)C(=O)OCC
CI
0
CNC(=S)N1CCN(C(C)=O)C1=S
CI
0
CC(C)=CC(=O)N1CC(C)Cn2c(=S)[nH]c3cccc1c32
CI
0
CC1CNc2cccc3[nH]c(=S)n(c23)C1
CI
0
CC(C)=CCN1CC(C)Cn2c(=S)[nH]c3cccc1c32
CA
1
CCN1CC(C)Cn2c(=S)[nH]c3cc(Br)cc1c32
CA
1
CCN1c2cc(Br)cc3[nH]c(=S)n(c23)CCC1C
CA
1
CC1CCn2c(=S)[nH]c3cccc(c32)N1
CM
1
O=C(Nc1ccc(C=Cc2ccc(NC(=O)c3ccccc3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1ccccc1O.[NaH]
CM
1
O=C(Nc1ccc(C=Cc2ccc(NC(=O)c3cc(S(=O)(=O)O)ccc3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1cc(S(=O)(=O)O)ccc1O.[NaH]
CM
1
C[N+](C)(C)C.O=C(Nc1ccc(C=Cc2ccc(NC(=O)c3cc(S(=O)(O)=[OH+])ccc3O)cc2S(=O)(O)=[OH+])c(S(=O)(O)=[OH+])c1)c1cc(S(=O)(O)=[OH+])ccc1O
CM
1
O=C(Nc1ccc(C=Cc2ccc(NC(=O)c3ccc(O)cc3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1ccc(O)cc1O.[NaH]
CI
0
O=C(O)c1c(O)ccc(O)c1C(=O)Nc1ccc(C=Cc2ccc(NC(=O)c3c(O)ccc(O)c3C(=O)O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH]
CA
1
Nc1ccc(C(=O)Nc2ccc(C=Cc3ccc(NC(=O)c4ccc(N)cc4S(=O)(=O)O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(S(=O)(=O)O)c1.[NaH]
CM
1
CC1=CC(=O)C(=CNC(=S)Nc2ccccc2)C(=O)O1
CI
0
CC1=CC(=O)C(=CNC(=S)Nc2ccc(S(N)(=O)=O)cc2)C(=O)O1
CI
0
CC1=CC(=O)C(=CNC(=S)Nc2cc(Cl)ccc2Cl)C(=O)O1
CI
0
CC1=CC(=O)C(=CNC(=S)Nc2cccc(C)c2C)C(=O)O1
CI
0
COc1ccccc1NC(=S)NC=C1C(=O)C=C(C)OC1=O
CI
0
CCOc1ccc(NC(=S)NC=C2C(=O)C=C(C)OC2=O)cc1
CI
0
CCOc1ccc(C=C2NC(=S)N(C=C3C(=O)Oc4ccccc4C3=O)C2=O)cc1
CI
0
COc1ccccc1C=C1NC(=S)N(C=C2C(=O)Oc3ccccc3C2=O)C1=O
CI
0
COc1ccc(C=C2NC(=S)N(C=C3C(=O)Oc4ccccc4C3=O)C2=O)cc1OC
CI
0
CC(=O)Nc1ccc(C=C2NC(=S)N(C=C3C(=O)Oc4ccccc4C3=O)C2=O)cc1
CI
0
O=C1Oc2ccccc2C(=O)C1=CN1C(=O)C(=Cc2ccccc2)NC1=S
CI
0