Datasets:
HR-machine
/
HIV

Dataset card Data Studio Files
xet
 Community
smiles
stringlengths
4
580
activity
stringclasses
3 values
HIV_active
int64
0
1
CCCc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1.Cl
CI
0
COc1cc(CNc2ccc(C(C)C)cc2)cc(OC)c1OC.Cl
CI
0
CCOc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1
CI
0
CCOc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1.Cl
CI
0
COc1cc(CNc2ccc(SC)cc2)cc(OC)c1OC
CI
0
COc1cc(CNc2ccc(SC)cc2)cc(OC)c1OC.Cl
CI
0
N#CC(Nc1cccc(C(F)(F)F)c1)c1ccccc1C(F)(F)F
CI
0
COC(=O)c1ccccc1NCc1cc(O)ccc1O
CI
0
O=C(O)c1cc(NCc2cc(O)ccc2O)ccc1O
CI
0
COC(=O)c1ccc(NCc2cc(OC)ccc2OC)cc1
CI
0
COc1ccc(OC)c(CNc2ccc(C(=O)O)cc2)c1
CI
0
CCOP(C)(=O)C(Nc1ccc(F)cc1)c1ccc(F)cc1
CI
0
CCOP(=O)(OCC)C(Nc1ccc(Cl)cc1)c1ccc(F)cc1
CI
0
CCOP(=O)(OCC)C(Nc1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
CI
0
CCOP(=O)(OCC)C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1
CI
0
CC(C)OP(=O)(OC(C)C)C(Nc1cccc(C(F)(F)F)c1)c1ccccc1
CI
0
CCOP(=O)(OCC)C(Nc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1
CI
0
CCOP(=O)(OCC)C(Nc1ccc(F)cc1)c1ccccc1
CI
0
CCOP(=O)(OCC)C(Nc1cccc(F)c1)c1ccc(N(C)C)cc1
CI
0
CCOP(=O)(OCC)C(Nc1cccc(F)c1)c1ccccc1
CI
0
CCOP(=O)(OCC)C(c1ccccc1)N(C(=O)NC(F)(F)F)c1ccc(C)cc1
CI
0
CCOP(=O)(OCC)C(c1ccc(F)cc1)N(C(=O)NC(F)(F)F)c1cccc(C(F)(F)F)c1
CI
0
CCOP(=O)(OCC)C(c1ccc(F)cc1)N(C(=O)NC(F)(F)F)c1ccc(F)cc1
CI
0
CCOP(=O)(OCC)C(c1ccccc1)N(C(=O)NC(F)(F)F)c1cccc(F)c1
CI
0
CCOP(=O)(OCC)C(c1ccc(F)cc1)N(C(=O)NC(F)(F)F)c1ccc(OC)cc1
CI
0
CC(C)OC(=O)c1ccc(NCc2cc(O)ccc2O)cc1
CI
0
CC(C)(C)OC(=O)c1ccc(NCc2cc(O)ccc2O)cc1
CI
0
CC(C)C(OC(=O)c1ccc(NCc2cc(O)ccc2O)cc1)C(C)C
CI
0
CCOC(=O)P(=O)(O)c1ccc(N(C)Cc2ccccc2)cc1.[NaH]
CI
0
COC(=O)c1ccc(NCc2c(O)ccc(O)c2Br)cc1Cl
CM
1
CC(C)OC(=O)c1ccc(NCc2cc(O)ccc2O)cc1Cl
CI
0
COC(=O)c1ccc(NCc2cc(O)ccc2O)cc1O
CI
0
COP(=O)(OC)c1ccc(NCc2cc(O)ccc2O)cc1
CM
1
Oc1ccc(O)c(CNc2ccc(C(O)C(F)(F)F)cc2)c1
CI
0
CC(C)N(C(=O)c1ccc(NCc2cc(O)ccc2O)cc1)C(C)C
CI
0
CC(=O)c1ccc(NCc2cc(O)ccc2O)cc1
CI
0
Cc1cccc2c(=O)c3ccccc3oc12
CI
0
O=c1c2ccccc2oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c12
CI
0
Cc1ccc2oc3ccccc3c(=O)c2c1
CI
0
O=c1c2ccccc2oc2ccccc12
CI
0
O=C(O)c1cccc2c(=O)c3ccccc3oc12
CI
0
COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
CI
0
COc1cc2oc3cc(OC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
CI
0
O=c1c2ccccc2oc2cc(Br)ccc12
CI
0
O=c1c2ccccc2oc2c(Cl)cc(Cl)cc12
CI
0
Cl[Hg]Cl.O=c1c2ccccc2oc2ccccc12
CI
0
Cc1cc2oc3ccccc3c(=O)c2c(C)c1Cl
CI
0
O=c1c2ccc(Cl)cc2oc2ccc(Cl)cc12
CI
0
O=c1c2cc([N+](=O)[O-])ccc2oc2ccc([N+](=O)[O-])cc12
CI
0
COc1ccc2c(=O)c3ccccc3oc2c1
CI
0
CCCCN(CCCC)CCNc1ccc(Cl)c2oc3cc(C)ccc3c(=O)c12
CI
0
C=CC(C)(C)c1c(OC(C)=O)cc2oc3c(OC(C)=O)c(OC(C)=O)cc(CC=C(C)C)c3c(=O)c2c1O
CI
0
Nc1ccc2oc3cccc(N)c3c(=O)c2c1
CI
0
CCN(CC)CCNc1ccc(CO)c2oc3ccccc3c(=O)c12
CI
0
CCN(CC)CCNc1ccc(CO)c2oc3cc(Cl)ccc3c(=O)c12
CI
0
CC(=O)Nc1ccc2oc3ccc(Cl)cc3c(=O)c2c1
CI
0
Cc1ccc(NCCN(C)C)c2c(=O)c3cc(O)ccc3oc12
CI
0
CN(C)CCNc1cccc2oc3ccc(O)cc3c(=O)c12
CI
0
CN(C)CCNc1ccc(CO)c2oc3ccc(O)cc3c(=O)c12
CI
0
CCN(CC)CCNc1ccc(CO)c2oc3ccc(O)cc3c(=O)c12
CI
0
Cc1cc2c(=O)c3ccccc3oc2c(C#N)c1C
CI
0
Cc1cc2c(=O)c3ccccc3oc2c(C(=O)O)c1C
CI
0
O=c1c2cc(Br)ccc2oc2ccc(Br)cc12
CI
0
N#Cc1ccc2oc3ccc(C#N)cc3c(=O)c2c1
CI
0
Cl.N=C(N)c1ccc2oc3ccc(C(=N)N)cc3c(=O)c2c1
CI
0
C=CC(C)(C)c1cc(O)c2oc3c(O)cccc3c(=O)c2c1O
CI
0
O=C(O)Cc1cccc2c(=O)c3cccc([N+](=O)[O-])c3oc12.[NaH]
CI
0
COc1ccc2oc3c(OC)c(OC)c(OC)cc3c(=O)c2c1
CI
0
Cc1c(N(C)C)ccc2c(=O)c3cccc(CC(=O)O)c3oc12.[NaH]
CI
0
COc1ccc(O)c2c(=O)c3cc(O)ccc3oc12
CI
0
COc1cc(OC)c2c(=O)c3cccc(O)c3oc2c1
CI
0
COc1cccc2c(=O)c3ccccc3oc12
CI
0
COc1c(O)ccc2oc3cccc(O)c3c(=O)c12
CI
0
COc1ccc2oc3cc(O)cc(OC)c3c(=O)c2c1O
CI
0
COc1cc2c(=O)c3ccccc3oc2c(O)c1OC
CI
0
COc1cc(O)c2c(=O)c3c(OC)c(O)ccc3oc2c1
CI
0
COc1c(O)ccc2oc3cc(O)cc(O)c3c(=O)c12
CI
0
O=C(O)Cc1cccc2c(=O)c3ccccc3oc12.[NaH]
CI
0
Cc1cccc2c(=O)c3cccc(CC(=O)O)c3oc12.[NaH]
CI
0
Cc1cccc2oc3c(CC(=O)O)cccc3c(=O)c12.[NaH]
CI
0
Cc1c(Cl)ccc2c(=O)c3cccc(CC(=O)O)c3oc12.[NaH]
CI
0
Cc1cccc2c(=O)c3cccc(C(C)C(=O)O)c3oc12.[NaH]
CI
0
CCN(CC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)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(cc(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
CCN(CC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)C(C)(OC=CC(OC)C(C)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(cc(OCC(=O)N(C)C)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
CI
0
CCNC(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)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
CCCN(CCC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)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)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)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
CCCN(C)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)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
CCCN(CC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)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=CCN(CC=C)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)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(C)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)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)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)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(CC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)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(cc(OCC(=O)N(C)C(C)C)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
CI
0
CCN(CC)CCN(CC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)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(cc(OCC(=O)N(C)CC(=O)OC(C)(C)C)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
CI
0
C#CCN(CCC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)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(cc(OCC(=O)N(C)CCCCC(=O)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