Datasets:
HR-machine
/
HIV

Dataset card Data Studio Files
xet
 Community
smiles
stringlengths
4
580
activity
stringclasses
3 values
HIV_active
int64
0
1
COC(=O)C1=CC2C(=O)OC1CC2C#N
CI
0
CC1(C)OC2OC(C(O)COC(=O)c3ccccc3)C(F)C2O1
CI
0
CC1(C)OC2OC(C(O)COC(=O)c3ccccc3)C(Cl)C2O1
CI
0
CN(C)CC1CCCC1=NOC(=O)c1ccccc1.Cl
CI
0
C[N+](C)(C)CC1CCCC1=NOC(=O)c1ccccc1.[I-]
CI
0
O=[N+]([O-])c1ccc(NCCSSCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
CI
0
O=C(O)C(CSSCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
CI
0
Cc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OCC2CC2)c1
CA
1
Cc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C)C2CC2)c1
CA
1
CN1CCCC(O)C1CNC12CC3CC(CC(C3)C1)C2.Cl
CI
0
CN(CC1NCCCC1O)C12CC3CC(CC(C3)C1)C2
CI
0
Cc1cc(-c2ccc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)c(C)c2)ccc1N=Nc1cc(S(=O)(=O)O)c2cccnc2c1O.[NaH]
CM
1
COc1cc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)ccc1-c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1OC.[NaH]
CM
1
O=C1c2ccccc2C2(O)Nc3cc(O)ccc3C12O
CI
0
COc1ccc2c(c1)NC1(O)c3ccccc3C(=O)C21O
CI
0
COc1ccccc1NC(=O)CC(=O)NN=Cc1ccc(N(CCC#N)S(=O)(=O)c2ccccc2)cc1
CI
0
COc1ccc(NC(=O)CC(=O)NN=Cc2ccc(N(CCC#N)S(=O)(=O)c3ccccc3)cc2)cc1
CI
0
O=C(NC(=O)c1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O)OCc1ccccc1
CI
0
CC1(CO)OC(n2cc(C(=O)NC(=O)OCc3ccccc3)c(=O)[nH]c2=O)CC1O
CI
0
O=[N+]([O-])c1ccc(-c2ccc(-c3csc(Nc4ccccc4)n3)o2)cc1
CI
0
Cc1ccc(Nc2nc(-c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cs2)cc1
CI
0
C=C(C)C1CC2C(C)=C(OC(C)=O)C1n1c(=O)c3cc4ccccc4cc3c(=O)n12
CI
0
CC(C)C12C=CC(C)(CC1)n1c(=O)c3cc4ccccc4cc3c(=O)n12
CI
0
COC(=O)C1=C(C)N(NC(=O)Nc2ccccc2)C2(N)N(NC(=O)Nc3ccccc3)C(C)=C(C(=O)OC)C12C(=O)OC
CI
0
CCOC(=O)C1=C(C)N(NC(=O)Nc2ccccc2)C2(N)N(NC(=O)Nc3ccccc3)C(C)=C(C(=O)OCC)C12C#N
CI
0
CCOC(=O)C1=C(C)N(NC(=O)c2ccccc2)C2(O)CCCC12C(=O)OCC
CI
0
CCOC(=O)C12CCCC1(O)N(NC(=O)c1cccc(Cl)c1)C(C)=C2C(=O)OC
CI
0
O=C1C=C(Nc2ccccc2C(=O)c2ccccc2)c2ccccc2C1=O
CI
0
O=C1C=C(Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2C1=O
CI
0
O=C1C=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2C1=O
CI
0
Cc1ccnc(NS(=O)(=O)c2ccc(NC3=CC(=O)C(=O)c4ccccc43)cc2)n1
CI
0
CC(=O)C=Cc1ccc(C2CC(C)=Nc3c(ccc4c3C(=O)c3ccccc3C4=O)N2)cc1
CI
0
COc1cccc(C2CC(C)=Nc3c(ccc4c3C(=O)c3ccccc3C4=O)N2)c1O
CI
0
CN(C)c1ccc(C=c2sc3nnc(-c4ccco4)n3c2=O)cc1
CI
0
O=c1c(=Cc2ccccc2[N+](=O)[O-])sc2nnc(-c3ccco3)n12
CI
0
CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(CC(C(=O)Nc1ccccc1C)C(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)Nc1ccccc1C
CI
0
COc1ccccc1NC(=O)C(CC(C(=O)Nc1ccccc1OC)C(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
CI
0
Cc1nc(Nc2ccc(Cl)cc2)sc1C(=O)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
CI
0
Cc1nc(Nc2ccccc2)sc1C(=O)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
CI
0
Cc1cccc(-c2nnc3sc(=Cc4ccc(N(C)C)cc4)c(=O)n23)c1
CI
0
Cc1ccc(-c2nnc3sc(=Cc4ccc(N(C)C)cc4)c(=O)n23)cc1
CI
0
O=C(Nc1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2n1)c1ccccc1
CI
0
CC(C)(C)[Si](C)(C)OCC1OC(n2cnc3c(O)nc(NC(=O)c4ccccc4)nc32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
CI
0
O=C(Nc1ccn(CCOC(=O)c2ccccc2)c(=O)n1)c1ccccc1
CI
0
COc1ccc(C(=O)Nc2ccn(CCOC(=O)c3ccc(OC)cc3)c(=O)n2)cc1
CI
0
O=C(Nc1ccn(CCO)c(=O)n1)c1ccccc1
CI
0
C=CCOCn1ccc(NC(=O)c2ccccc2)nc1=O
CI
0
O=C(Nc1nc(O)c2c(ncn2CCOC(=O)c2ccccc2)n1)c1ccccc1
CI
0
O=C(Nc1nc(S)c2c(ncn2CCOC(=O)c2ccccc2)n1)c1ccccc1
CI
0
COc1ccc(-c2[nH]c(=N)n(C)c2SSc2c(-c3ccc(OC)cc3)[nH]c(=N)n2C)cc1.Cl
CI
0
Cl.Cn1c(SSc2c(-c3ccc(Cl)cc3)[nH]c(=N)n2C)c(-c2ccc(Cl)cc2)[nH]c1=N
CI
0
CCOc1ccccc1NC(=O)C=C1NC(=O)CS1
CI
0
O=C(C=C1NC(=O)CS1)Nc1ccccc1
CI
0
CCCCNC1=C(C(=O)OCC)C(=NNC(=O)c2ccccc2O)CO1
CI
0
CCOC(=O)C1=C(NC)OCC1=NNC(=O)c1ccccc1O
CI
0
CCOC(=O)C1=C(Nc2ccc(Cl)c(Cl)c2)OCC1=NNS(=O)(=O)c1ccc(C)cc1
CI
0
CCOC(=O)C1=C(Nc2ccc(Cl)cc2Cl)OCC1=NNS(=O)(=O)c1ccc(C)cc1
CI
0
CCOC(=O)C1=C(Nc2ccc(Cl)c(Cl)c2)OCC1=NNC(=O)Cc1ccccc1
CI
0
CCOC(=O)C1=C(Nc2ccccc2)OCC1=NNC(=O)Cc1ccccc1
CI
0
O=C1C=CC(=CC(O)COC(=O)c2ccccc2)O1
CI
0
CC(=O)OC(C=C1C=CC(=O)O1)COC(=O)c1ccccc1
CI
0
CC1=NOC(=O)C1=Cc1ccc([N+](=O)[O-])cc1
CI
0
CC1=NOC(=O)C1=Cc1ccccc1O
CI
0
CC(=O)c1c(O)c2c(c(C(C)=O)c1O)OC(C)(C)C=C2
CI
0
CCOC(=O)C1=CCOc2cc(N(C)C)ccc21
CI
0
COc1cc(N=Nc2ccccc2C(=O)O)cc(C=NNC(=O)c2cccnc2)c1O
CI
0
COc1cc(N=Nc2ccccc2)cc(C=NNC(=O)c2cccnc2)c1O
CI
0
CCCC[Sn]1(CCCC)OCC(COc2c(Cl)cc(Cl)cc2Cl)O1
CI
0
C[Sn]1(C)OCC(COc2cc(Cl)c(Cl)cc2Cl)O1
CI
0
N=C(NNS(=O)(=O)c1ccccc1)Oc1ccc(Br)cc1Br
CI
0
N=C(NNS(=O)(=O)c1ccccc1)Oc1ccc(Cl)cc1
CI
0
O=C(C=Cc1c(O)ccc2ccccc12)c1cccc2ccccc12
CI
0
O=C(C=Cc1cccc2ccccc12)c1cccc2ccccc12
CI
0
O=C1Nc2cc(Cl)ccc2N=CC1NC(=O)C(c1ccccc1)c1ccccc1Cl
CI
0
O=C1Nc2ccccc2N=CC1NC(=O)C(c1ccccc1)c1ccccc1
CI
0
Cl.O=C1C(=Cc2ccccc2)CN(C(=O)CCN2CCOCC2)CC1=Cc1ccccc1
CI
0
Cl.O=C1C(=Cc2ccc(Cl)c(Cl)c2)CN(C(=O)CCN2CCOCC2)CC1=Cc1ccc(Cl)c(Cl)c1
CI
0
COc1cc(O)c2c(c1)OC1OCCC21
CI
0
COc1c(I)c(OC)c2c(c1I)OC1OCCC21
CM
1
CC1(C)Oc2ccccc2[N+]([O-])=C1c1ccccc1
CI
0
[O-][N+]1=C(c2ccccc2)COc2ccccc21
CI
0
CN1C(=O)C2C3C=C4c5ccccc5N(c5ccccc5)C4(C2C1=O)C1C(=O)N(C)C(=O)C31
CI
0
O=C1NC(=O)C2C1C1C=C3c4ccccc4N(c4ccccc4)C32C2C(=O)NC(=O)C12
CI
0
CC(=Nc1ccccc1S)c1c(O)ccc2c(C)cc(=O)oc12
CI
0
CC(=Nc1ccccc1C(=O)O)c1c(O)ccc2c(C)cc(=O)oc12
CI
0
CC(C)C1COC2CCC(=O)N21
CI
0
CC(C)C1COC2(C)CCC(=O)N12
CI
0
NC(=O)OCC(COc1ccc(Cl)cc1)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
CI
0
NC(=O)OCC(COc1ccc(Cl)cc1)OC(=O)c1ccccc1Cl
CI
0
Cl.O=C1OC(O)C(Oc2c(Cl)cccc2Cl)=C1Cl
CI
0
Cl.O=C1OC(O)C(Oc2ccc(Cl)cc2)=C1Cl
CI
0
Cc1ccc(S(=O)(=O)NC2CCCCO2)cc1
CI
0
O=S(=O)(NC1OCCCC1I)c1ccccc1
CI
0
CC1CCCC(C(=O)C(=Cc2cccc(Cl)c2)C(=O)C(=O)O)C1
CI
0
O=C(C=Cc1ccc(Cl)c(Cl)c1)C1CCC(Cl)CC1
CI
0
CC(C)(C)c1ccc(OC2CCO2)cc1
CI
0
Clc1ccc(OC2CCO2)cc1Cl
CI
0
Cc1c2ccnc(O)c2cc2c(=O)c3cnccc3[nH]c12
CI
0
CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccncc4c(=O)c3cc12
CI
0
COc1ccc(C2(O)c3c(ccc(O)c3OC)C2OC)c(OC)c1
CI
0