Datasets:
HR-machine
/
HIV

Dataset card Data Studio Files
xet
 Community
smiles
stringlengths
4
580
activity
stringclasses
3 values
HIV_active
int64
0
1
CC(=NNC(=O)CC#N)C(CN1CCCCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl
CI
0
O=[N+]([O-])c1ccc(-n2nnc(C3=NCCN3)c2-c2ccccc2)cc1
CI
0
O=[N+]([O-])c1ccc(-n2nnc(C3=NCCN3)c2-c2ccc(Cl)cc2)cc1
CI
0
COc1ccc(-c2c(C3=NCCN3)nnn2-c2ccc(Cl)cc2)cc1
CI
0
Clc1ccc(-n2nnc(C3=NCCN3)c2-c2ccccc2)cc1
CI
0
Clc1ccc(-c2c(C3=NCCN3)nnn2-c2ccc(Cl)cc2)cc1
CI
0
COc1ccc(-c2c(C3=NCCN3)nnn2-c2ccccc2)cc1
CI
0
Clc1ccc(-c2c(C3=NCCN3)nnn2-c2ccccc2)cc1
CI
0
CN1CCN=C1c1nnn(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1
CI
0
O=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1ccccc1
CI
0
O=C(c1nc2ccccc2nc1O)C(O)c1ccccc1
CI
0
COc1cc(C(O)C(=O)c2nc3ccc([N+](=O)[O-])cc3nc2O)ccc1O
CI
0
O=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1cccc([N+](=O)[O-])c1
CI
0
COc1cc(C(O)C(=O)c2cnc3cc([N+](=O)[O-])ccc3n2)ccc1O
CI
0
O=C(c1nc2ccc([N+](=O)[O-])cc2nc1O)C(O)c1ccc([N+](=O)[O-])cc1
CI
0
COc1ccc(C(O)C(=O)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1
CI
0
COc1ccc(C(O)C(=O)c2nc3ccc(Cl)cc3nc2O)cc1
CI
0
CC(C)(CN1CCCCC1)C(=O)C=Cc1ccc(Cl)cc1.Cl
CI
0
CC(C)(CN1CCCCC1)C(=O)C=Cc1ccc(Cl)c(Cl)c1.Cl
CI
0
COc1ccc(C=CC(=O)C(C)(C)CN2CCCCC2)cc1.Cl
CI
0
CC(C)(CN1CCCCC1)C(=O)C=Cc1ccccc1.Cl
CI
0
Cc1ccc(C=CC(=O)C(C)(C)CN2CCCCC2)cc1.Cl
CI
0
CC(C)(CN1CCCCC1)C(=O)C=Cc1ccc(Br)cc1.Cl
CI
0
Cl.O=C(C=Cc1ccccc1)CCN1CCCCC1
CI
0
CC(C)(CN1CCCCC1)C(=O)C=Cc1c(Cl)cccc1Cl.Cl
CI
0
N#Cc1ccc(C=NN2C(=O)c3ccccc3C2=O)cc1
CI
0
O=C1c2ccccc2C(=O)N1N=Cc1ccc(O)cc1
CI
0
O=C1c2ccccc2C(=O)N1N=Cc1ccc(Br)cc1
CI
0
CN(C)c1ccc(C=NN2C(=O)c3ccccc3C2=O)cc1
CI
0
CC(=O)Nc1ccc(C=NN2C(=O)c3ccccc3C2=O)cc1
CI
0
CCOc1ccc(C=NN2C(=O)c3ccccc3C2=O)cc1
CI
0
O=C1c2ccccc2C(=O)N1N=Cc1ccc([N+](=O)[O-])cc1
CI
0
COc1cccc(OC)c1C=NN1C(=O)c2ccccc2C1=O
CI
0
CN(C)CC1CCCC1=NO
CI
0
CN(C)CC1CCC(CN(C)C)C1=NO.Cl
CI
0
C[N+](C)(C)CC1CCCC1=NO.[I-]
CI
0
C[N+](C)(C)CC1CCC(C[N+](C)(C)C)C1=NO.[I-]
CI
0
NC(=S)NN=C1CCCC1C(O)(C(F)(F)Cl)C(F)(F)Cl
CI
0
OC(NN=C1CCCC1)(C(F)(F)Cl)C(F)(F)Cl
CI
0
CCC(C)(NC(=O)C(C)NC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)NC(C)(CC)C(=O)ON=C1CCCC1
CI
0
CC1CC(=NN(C)C)C(C#N)(C#N)C1(C#N)C#N
CI
0
CCOC(=O)c1cc(C=CC(C)=CC(=O)OC)oc1-c1ccccc1
CI
0
O=C(O)C(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)O
CI
0
O=Cc1ccc(-c2ccc(S(=O)(=O)O)cc2)o1
CI
0
CCOP(=O)(OCC)C(C#N)=Cc1ccc(-c2ccc(F)cc2F)o1
CI
0
N#CC=Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
CI
0
CCOP(=O)(OCC)C(C#N)=Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
CI
0
N#Cc1c(N)oc(-c2cccc([N+](=O)[O-])c2)c1C#N
CI
0
N#Cc1c(N)oc(-c2ccc([N+](=O)[O-])cc2)c1C#N
CI
0
Clc1cc(Cl)cc(Nc2nc3ccccc3nc2-c2cccs2)c1
CI
0
COc1cc(Nc2nc3ccccc3nc2-c2cccs2)cc(OC)c1OC
CI
0
Clc1ccc(Nc2nc3ccccc3nc2-c2cccs2)cc1Cl
CI
0
CCCOC(=O)CCC(NC(=O)c1ccc(Nc2nc3ccccc3nc2-c2cccs2)cc1)C(=O)OCCC
CI
0
O=C(O)CCC(NC(=O)c1ccc(Nc2nc3ccccc3nc2-c2cccs2)cc1)C(=O)O
CI
0
COc1ccc(Nc2nc3ccccc3nc2-c2cccs2)cc1
CI
0
O=C(O)c1ccc(Nc2nc3ccccc3nc2-c2cccs2)cc1
CI
0
CCOC(=O)CCC(NC(=O)c1ccc(Nc2nc3ccccc3nc2-c2cccs2)cc1)C(=O)OCC
CI
0
CC1CC(c2ccc(Cl)c(Cl)c2)=Nc2ccccc2S1
CI
0
COc1ccc(C2=Nc3ccccc3SC(C)C2)cc1
CI
0
Cc1ccc(C2=Nc3ccc(F)cc3SC(C(=O)O)C2)cc1
CI
0
COc1ccc(C2=Nc3ccccc3SC(C)C2)cc1OC
CI
0
CC1CC(c2ccc([N+](=O)[O-])cc2)=Nc2ccccc2S1
CI
0
CC1CC(c2ccc(Cl)cc2)=Nc2ccccc2S1
CI
0
CC1CC(c2ccccc2)=Nc2ccccc2S1
CI
0
O=C(O)C1CC(c2ccc(F)cc2)=Nc2ccc(F)cc2S1
CI
0
CN(C)CC(=O)N1CCc2c([nH]c3ccccc23)C1c1cccnc1
CI
0
CCN(CC)CC(=O)N1CCc2c([nH]c3ccccc23)C1c1cccnc1
CI
0
CN(C)CCN1CCc2c([nH]c3ccccc23)C1c1cccnc1
CI
0
CCN(CC)CCN1CCc2c([nH]c3ccccc23)C1c1cccnc1
CI
0
CN(C)CCC(=O)N1CCc2c([nH]c3ccccc23)C1c1cccnc1
CI
0
CCN(CC)CCC(=O)N1CCc2c([nH]c3ccccc23)C1c1cccnc1
CI
0
CN(C)CCCN1CCc2c([nH]c3ccccc23)C1c1cccnc1
CI
0
CCN(CC)CCCN1CCc2c([nH]c3ccccc23)C1c1cccnc1
CI
0
O=[N+]([O-])c1ccccc1C=Cc1ccccn1
CI
0
CC(=O)Nc1ccccc1C=Cc1ccccn1
CI
0
N#CC(=Cc1cc(Br)c(O)c(Br)c1)c1ccccn1
CI
0
COc1ccc(C=C(C#N)c2ccccn2)cc1OC
CI
0
N#CC(=Cc1cc(F)cc(F)c1)c1ccccn1
CI
0
N#CC(=Cc1cc(Cl)cc(Cl)c1)c1ccccn1
CI
0
COc1c(Br)cc(C=C(C#N)c2ccccn2)cc1Br
CI
0
COc1cc(C=C(C#N)c2ccccn2)cc(Br)c1O
CI
0
Cc1ccc(NC(=O)CCc2nc(=S)[nH][nH]2)cc1
CM
1
O=C(CCc1nc(=S)[nH][nH]1)Nc1ccc(Cl)c(Cl)c1
CI
0
O=C(CCc1nc(=S)[nH][nH]1)Nc1cc(Cl)c(Cl)cc1Cl
CI
0
CCc1cccc(C)c1NC(=O)CCc1nc(=S)[nH][nH]1
CI
0
CCOc1ccccc1NC(=O)CCc1nc(=S)[nH][nH]1
CI
0
Cc1cccc(C)c1NC(=O)CCc1nc(=S)[nH][nH]1
CI
0
O=C(CCc1nc(=S)[nH][nH]1)Nc1ccccc1Cl
CI
0
Cc1ccc(C)c(NC(=O)CCc2nc(=S)[nH][nH]2)c1
CI
0
O=c1ncccn1C1OC(CO)C(O)C1F
CI
0
CN(C)C=Nc1nc(=O)n(C2CCC(CO)O2)cc1F
CA
1
COc1nc(=O)n(C2CC(F)C(CO)O2)cc1C
CM
1
COc1nc(=O)n(C2CC(N=[N+]=[N-])C(CO)O2)cc1C
CM
1
CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2CCC(COP(=O)(O)O)O2)c(=O)n1
CA
1
CSc1ccn(C2CC(F)C(CO)O2)c(=O)n1
CM
1
CCCCCCCCCCCCCCCCNc1nc(=O)n(C2CC(N=[N+]=[N-])C(CO)O2)cc1C
CI
0
NC(CCCCNc1ccn(C2OC(CO)C(O)C2O)c(=O)n1)C(=O)O.[NaH]
CI
0
COc1ccc(-c2cc(C(=O)Nc3ccc(C)c(C)c3)nc(NC#N)n2)cc1
CI
0
COc1ccc(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)nc(S)n2)cc1
CI
0
COc1cccc(-c2cc(C(=O)Nc3ccc(Cl)cc3)nc(N)n2)c1
CI
0