Datasets:
HR-machine
/
HIV

Dataset card Data Studio Files
xet
 Community
smiles
stringlengths
4
580
activity
stringclasses
3 values
HIV_active
int64
0
1
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NO)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
CI
0
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN(C)C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
CI
0
CCCN(CCC)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
CI
0
CON=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
CI
0
CCON=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
CI
0
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NOCCO)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
CM
1
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NOC(C(=O)O)C(C)C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
CI
0
CCCON=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
CI
0
CCCCCON=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
CI
0
CCCCCCCCON=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
CI
0
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(CN(C)C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
CI
0
CCCCCCCCCON=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
CI
0
CCCCCCCCCCON=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
CI
0
CCCCCCCCCCCON=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
CI
0
CCCCCCON=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
CI
0
C=CCCCCON=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
CI
0
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NOCC=C(C)CCC=C(C)C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
CI
0
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NNC(=N)N[N+](=O)[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
CI
0
CCCCCCCCN(CCCCCCCC)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
CI
0
CCCCCCN(CCCCCC)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
CI
0
CCN(CC)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
CI
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
CI
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
CI
0
COC(OC)c1c2c(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
CI
0
CNCc1c2c(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
CI
0
CCCNCc1c2c(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
CI
0
CNN=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
CI
0
O=C(Nc1ccc(Br)cc1)c1cc(Br)ccc1O
CI
0
O=C(Nc1ccccc1S)c1ccccc1
CM
1
CN(C(=O)c1ccccc1S)c1ccccc1
CM
1
O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccccc1
CI
0
O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O
CI
0
N#Cc1ccc(N(O)C(=O)c2ccccc2)cc1
CI
0
Nc1ccc(C(=O)Nc2ccccc2N)cc1
CI
0
CCC(C)SSc1ccccc1C(=O)Nc1ccc(Cl)cc1
CI
0
CCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1
CI
0
CCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1
CI
0
CCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1
CI
0
CCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1
CI
0
COc1ccccc1C(=O)Nc1ccc(Cl)c(C(=O)OC(C)C)c1
CA
1
O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1ccc([N+](=O)[O-])cc1
CI
0
O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc([N+](=O)[O-])cc1
CI
0
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCC(=O)O)cc2)cc1
CI
0
O=C(O)CNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
CI
0
O=C(O)CNS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1
CI
0
O=C(O)CNS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
CI
0
O=C(O)CNS(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
CI
0
O=C(O)CNS(=O)(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
CI
0
CC(NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)O
CI
0
O=C(O)CCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
CI
0
COC(=O)c1cc(Cl)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1
CI
0
COc1ccccc1C(=O)N(C)c1ccc(Cl)c(C(=O)OC(C)C)c1
CI
0
COC(=O)c1cc(O)ccc1NC(=O)c1ccc(O)cc1
CI
0
O=C(Nc1ccc(O)cc1C(=O)O)c1ccc(O)cc1
CI
0
NC(=O)CCC(NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)O
CI
0
CN(C)CCNC(=O)c1cccc(C(=O)Nc2ccccc2)c1[N+](=O)[O-].Cl
CI
0
CN(C)CCNC(=O)c1cccc(N(C)C(=O)c2ccccc2)c1[N+](=O)[O-].Cl
CI
0
CCNC(=O)CCN(C(=O)O)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
CI
0
CC(C)NC(=O)CCN(C(=O)O)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
CI
0
CCCCNC(=O)CCN(C(=O)O)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
CI
0
CCCCCCNC(=O)CCN(C(=O)O)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
CI
0
CN(C)CCNC(=O)c1cccc(NC(=O)c2ccccc2)c1[N+](=O)[O-].Cl
CI
0
Cc1ccc(N(C(=O)CC(=O)NN)C(=O)c2ccccc2Cl)cc1
CI
0
CC(C)=NNC(=O)CC(=O)N(C(=O)c1ccccc1Cl)c1ccc(C)cc1
CI
0
Cc1ccc(C(=O)Nc2ccccc2)cc1N=NN(C)C
CI
0
CCN(CC)CCN(C(=O)c1ccc(F)cc1)c1ccccc1N
CI
0
NNC(=O)CC(=O)N(C(=O)c1ccccc1)c1ccc(Cl)cc1
CI
0
CC(C)(C)c1cc(C(=O)Nc2cc(Br)c(Br)cc2S(N)(=O)=O)cc(C(C)(C)C)c1O
CI
0
Cc1ccc(C(=O)Nc2ccc(CP(=O)(O)O)cc2CP(=O)(O)O)cc1N
CI
0
CCCC(=O)Sc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1
CM
1
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SC(C)=O)cc1
CM
1
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SC(=O)CCCCBr)cc1
CA
1
CCN(CC)CCNc1c(OC)c(OC)cc2nccnc12.O=P(O)(O)O
CI
0
Cc1nc2c(O)ccc(O)c2nc1C
CI
0
Sc1nc2ccccc2nc1S
CI
0
Cc1nc2cc(Cl)cc(N)c2nc1C
CI
0
CCc1nc2c(O)ccc(O)c2nc1C
CI
0
Oc1nc2ccccc2nc1CBr
CI
0
COc1ccc2nc(CI)c(CI)nc2c1
CI
0
CCOC(=O)C(O)=Cc1nc2ccccc2nc1C
CI
0
COc1cc(N)c2nc(C(O)C(O)C(O)CO)cnc2c1
CI
0
CC(C)=CC(=O)Cc1nc2cc(C)c(C)cc2nc1O
CI
0
Cc1nc2c(O)cc(Br)c(O)c2nc1C
CI
0
Cc1nc2c(O)cc(Cl)c(O)c2nc1C
CI
0
CCOC(=O)C(=O)Cc1cnc2ccccc2n1
CI
0
Cc1cc2nc(O)c(CCC(=O)O)nc2cc1C
CI
0
Cc1nc2ccc(N)cc2nc1O
CI
0
CS(=O)(=O)C(C#N)c1nc2ccccc2nc1Cl
CI
0
NC(=S)NC=Cc1nc2ccccc2nc1O
CI
0
CC(=S)NC=Cc1nc2ccccc2nc1O
CI
0
CC(=O)NNC(=S)NC=Cc1nc2ccccc2nc1O
CI
0
NC(=S)C(=S)NC=Cc1nc2ccccc2nc1O
CI
0
Nc1nc2ccccc2nc1N
CI
0
CCNc1nc2ccccc2nc1NCC
CI
0
Nc1cc2nc(O)c(O)nc2cc1N
CI
0
CCOC(=O)c1nc2cc(Cl)ccc2nc1O
CI
0
O=C(O)c1nc2ccc(C(F)(F)F)cc2nc1O
CI
0
O=C(O)c1nc2cc(C(F)(F)F)ccc2nc1O
CI
0
O=C(O)c1nc2cc(Cl)ccc2nc1O
CI
0
O=C(O)c1nc2ccc(Cl)cc2nc1O
CI
0