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(C=NNC(=O)c2ccncc2)s1
CI
0
CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCN(C)C2
CI
0
CCOC(=O)c1c(NC(=S)Nc2ccc(Cl)cc2)sc2c1CCN(C)C2
CI
0
CCOC(=O)c1c(NC(=S)Nc2ccc(C)cc2)sc2c1CCN(C)C2
CI
0
CCOC(=O)c1c(NS(=O)(=O)c2ccccc2)sc2c1CCCC2
CI
0
CCOC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CCCC2
CI
0
CCOC(=O)c1c(NS(=O)(=O)c2ccc(C)cc2)sc2c1CCCC2
CI
0
CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2
CI
0
CCOC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CCCC2
CI
0
CCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CCCC2
CI
0
O=C(c1ccc(Cl)cc1)N(C(=O)N1CCCCC1)c1ccccc1
CI
0
O=C(c1ccc(Cl)cc1Cl)N(C(=O)N1CCCCC1)c1ccccc1
CI
0
COc1cc(C(=O)N(C(=O)N2CCCCC2)c2ccccc2)cc(OC)c1OC
CI
0
CC1(C)OC(=O)c2cc(C(=CCCO)c3cc(Cl)c4c(c3)C(=O)OC(C)(C)O4)cc(Cl)c2O1
CI
0
CC1(C)OC(=O)c2cc(C(=CCCBr)c3cc(Cl)c4c(c3)C(=O)OC(C)(C)O4)cc(Cl)c2O1
CI
0
CC1(C)OC(=O)c2cc(C(=CC=O)c3cc(Cl)c4c(c3)C(=O)OC(C)(C)O4)cc(Cl)c2O1
CI
0
CC(=O)Oc1c(C)c2c(c3ncccc13)OC(C)C2
CI
0
COC1Cc2c(C)c(OC(C)=O)c3cccnc3c2O1
CI
0
CC(=O)Oc1cc2c(c3ncccc13)OC(C)(C)C2
CI
0
O=C(C=Cc1ccccc1)Oc1ccc(C(=O)C=Cc2ccccc2)cc1
CI
0
O=C(C=Cc1ccccc1)Oc1ccc(C(=O)C=Cc2ccc(Cl)cc2)cc1
CI
0
COc1ccc(C=CC(=O)c2ccc(OC(=O)C=Cc3ccccc3)cc2)cc1
CI
0
CC(CCC1=NCCN1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
CI
0
CC(CCC1=NCCN1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
CI
0
CC(CCC1=NCCN1)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
CI
0
O=C(CCc1ccc(O)cc1)NCCCNC(=O)CCc1ccc(O)cc1
CI
0
O=C(CCc1cccc(O)c1)NCCCNC(=O)CCc1cccc(O)c1
CI
0
O=C(CCc1cc(O)cc(O)c1)NCCCNC(=O)CCc1cc(O)cc(O)c1
CI
0
Fc1ccc(C=C2COCC3=C2NC(=S)NC3c2ccc(F)cc2)cc1
CI
0
S=C1NC2=C(COCC2=Cc2cccc(Cl)c2)C(c2cccc(Cl)c2)N1
CI
0
S=C1NC2=C(COCC2=Cc2ccccc2Cl)C(c2ccccc2Cl)N1
CI
0
CCOC(=O)C12C3CCC1C2C(=O)C3
CI
0
COC(=O)C12C(=O)CC3CCC1C32C(=O)OC
CI
0
O=CC12C3CCC1C2C(=O)C3
CI
0
CC[S+]1C2=C(CC(C)(C)CC2=O)[N-]c2ccccc21
CI
0
CC(C)[S+]1C2=C(CC(C)(C)CC2=O)[N-]c2ccccc21
CI
0
CC(C)C[S+]1C2=C(CC(C)(C)CC2=O)[N-]c2ccccc21
CI
0
N#CCCN(CCN(C(=O)Nc1ccccc1)c1ccccc1)C(=O)Nc1ccccc1
CI
0
NCCN(CCN(C(=O)Nc1ccccc1)c1ccccc1)C(=O)Nc1ccccc1
CI
0
N#CCCNCCN(CCN(C(=O)Nc1ccccc1)c1ccccc1)C(=O)Nc1ccccc1
CI
0
O=c1[nH]c(=O)n(COCc2ccccc2)c2ccccc12
CI
0
O=c1[nH]c(=O)n(COCc2ccccc2)c2ccc(Br)cc12
CI
0
O=c1[nH]c(=O)n(COCc2ccccc2)c2ccc([N+](=O)[O-])cc12
CI
0
Cc1ccc(-n2c(Cn3nnc(-c4cccnc4)n3)nn(C3OC(COC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)c2=S)cc1
CI
0
COc1ccc(-n2c(Cn3nnc(-c4cccnc4)n3)nn(C3OC(COC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)c2=S)cc1
CI
0
Cc1ccc(-n2c(Cn3nnc(-c4cccnc4)n3)nn(C3OC(COC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)c2=S)cc1C
CI
0
O=[N+]([O-])c1ccc(N2N=C(c3ccc4ccccc4c3O)CC2c2ccc(Cl)cc2)c([N+](=O)[O-])c1
CI
0
O=[N+]([O-])c1ccc(N2N=C(c3ccc4ccccc4c3O)CC2c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1
CI
0
CN(C)c1ccc(C2CC(c3ccc4ccccc4c3O)=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
CI
0
COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(OC)cc3OC2c2ccc(OC)cc2)cc1
CI
0
O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1C1C(=O)c2c(O)cc(O)cc2OC1c1ccc(O)cc1
CI
0
COc1ccc(C2Oc3cc(OC)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(OC)cc3OC2c2ccc(O)cc2)cc1
CI
0
CSc1c(C(=O)Nc2ccc(C)cc2)c(=N)[nH]n1-c1ccccc1
CI
0
CSc1c(C(=O)Nc2ccccc2)c(=N)[nH]n1-c1ccccc1
CI
0
CSc1c(C(=O)Nc2ccc(Cl)cc2)c(=N)[nH]n1-c1ccccc1
CI
0
COc1ccc(N2C(=O)C(C#N)=C(SC)C(C#N)C2=O)cc1
CI
0
CSC1=C(C#N)C(=O)N(c2ccc(Cl)cc2)C(=O)C1C#N
CI
0
CSC1=C(C#N)C(=O)N(c2ccc(C)cc2)C(=O)C1C#N
CI
0
Cc1ccc(C(=O)C2=CN=C3C(=O)N(c4ccccc4)N(C)C3(C)C2=N)cc1
CI
0
CN1N(c2ccccc2)C(=O)C2=NC=C(C(=O)c3ccc(Cl)cc3)C(=N)C21C
CI
0
CN1N(c2ccccc2)C(=O)C2=NC=C(C(=O)c3ccccc3)C(=N)C21C
CI
0
Cc1c(NC=C(C#N)C(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
CI
0
Cc1ccc(C(=O)C(C#N)=CNc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
CI
0
CCOC(=O)C(=CNc1c(C)n(C)n(-c2ccccc2)c1=O)C(=O)c1ccccc1
CI
0
CC(C)CC(NC(=O)C(CCI)Cc1ccccc1)C(=O)Nc1ccccc1
CI
0
CC(C)CC(NC(=O)C(CI)Cc1ccccc1)C(=O)Nc1ccccc1
CI
0
CC(C)CC(NC(=O)C(C)(CI)Cc1ccccc1)C(=O)Nc1ccccc1
CI
0
CCCCCCCCCCCCCCCC(=O)Nc1nc(=O)n(C2CCC(COP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N=[N+]=[N-])O2)cc1C
CA
1
CCCCCCCCCCCCCCCCCCNc1nc(=O)n(C2CC(O)C(COP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N=[N+]=[N-])O2)cc1F
CM
1
CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2CCC(COP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3F)O2)c(=O)n1
CA
1
CCOC(=O)c1[nH]cc(C)c1-c1cccn1-c1ccc(Cl)cc1[N+](=O)[O-]
CI
0
Cc1c[nH]c(C(=O)O)c1-c1cccn1-c1ccc(Cl)cc1[N+](=O)[O-]
CI
0
CCOC(=O)c1c[nH]c(C(=O)OCC)c1-c1cccn1-c1ccccc1
CI
0
Cn1c(=O)n2c(-c3ccccc3)c(-c3ccccc3)n2c1=O
CI
0
COc1ccc(-c2c(-c3ccc(OC)cc3)n3c(=O)n(C)c(=O)n23)cc1
CI
0
CC(C)(C)n1c(=O)n2c(-c3ccccc3)c(-c3ccccc3)n2c1=O
CI
0
COc1cc2c(cc1OC)CN1CCc3ccccc3CC1C2
CI
0
COc1ccc2c(c1)CC1Cc3ccccc3CCN1C2
CI
0
COc1ccc2c(c1)CC1Cc3cc(OC)c(OC)cc3CN1CC2
CI
0
CCC(C)C(=O)c1c(O)c(CC=C(C)C)c2c3c(cc(=O)oc13)C(CC)O2
CI
0
CCC1Oc2c(CC=C(C)C)c(O)c(C(O)C(C)CC)c3oc(=O)cc1c23
CI
0
CCC1Oc2c(CC=C(C)C)c(OC(C)=O)c(C(OC(C)=O)C(C)CC)c3oc(=O)cc1c23
CI
0
COc1nc2c(c(=O)n1C)N=C(c1ccccc1)C(C(CC(=O)c1ccccc1)c1ccccc1)C(c1ccccc1)N2
CI
0
CSc1nc2c(c(=O)n1C)N=C(c1ccccc1)C(C(CC(=O)c1ccccc1)c1ccccc1)C(c1ccccc1)N2
CI
0
COc1ccc(C(=O)CC(c2ccccc2)C2C(c3ccc(OC)cc3)=Nc3c(nc(SC)n(C)c3=O)NC2c2ccccc2)cc1
CI
0
COc1nc2c(c(=O)n1C)N=C(c1ccc(Cl)cc1)CC(c1ccccc1)N2
CI
0
CSc1nc2c(c(=O)n1C)N=C(c1ccc(Cl)cc1)CC(c1ccccc1)N2
CI
0
CSc1nc2c(c(=O)n1C)N=C(c1ccc([N+](=O)[O-])cc1)CC(c1ccccc1)N2
CI
0
COc1ccc(COCCC(C)OC2OC(CO)C(O)C(O)C2O)cc1
CI
0
COc1ccc(COCCC(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)cc1
CI
0
COc1ccc(COCCC(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC(=O)CCCN=[N+]=[N-])C(OC(=O)CCCN=[N+]=[N-])C2OC(=O)CCCN=[N+]=[N-])cc1
CI
0
NC1=CN(Cc2ccccc2)C2=NC(=Cc3ccccc3O)C(=O)N12
CI
0
COc1ccc(C=C2N=C3N(Cc4ccccc4)C=C(N)N3C2=O)cc1
CI
0
NC1=CN(Cc2ccccc2)C2=NC(=Cc3ccccc3)C(=O)N12
CI
0
O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=Cc1ccccc1O)NC(=O)c1ccccc1
CI
0
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1
CI
0
O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=Cc1ccccc1)NC(=O)c1ccccc1
CI
0
O=C(Nc1ccccc1C(=O)NCc1ccccc1)C(=Cc1ccccc1O)NC(=O)c1ccccc1
CI
0
O=C(Nc1ccccc1C(=O)NCc1ccccc1)C(=Cc1ccccc1)NC(=O)c1ccccc1
CI
0
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1
CI
0