Datasets:
HR-machine
/
HIV

Dataset card Data Studio Files
xet
 Community
smiles
stringlengths
4
580
activity
stringclasses
3 values
HIV_active
int64
0
1
COc1cc(OC)cc(-n2c(N)c(-c3nc4ccccc4s3)c3ccc([N+](=O)[O-])cc3c2=O)c1
CI
0
CC12CCC(=NOCCN3CCCCC3)C=C1CCC1C2CCC2(C)C(O)CCC12.O=C(O)C(=O)O
CI
0
N#Cc1nc(CSCc2ccccc2)oc1N
CI
0
N#Cc1nc(CN2C(=O)c3ccccc3C2=O)oc1N
CI
0
O=c1n(Cc2ccccc2)c(=O)n2c(=O)n(Cc3ccccc3)c(=O)n12
CI
0
CC(C)(C)C1=CC(C)(n2[nH]c(=O)n(-c3ccccc3)c2=O)C=C(C(C)(C)C)C1=O
CI
0
ON=C1CCCCC(=NO)CCCC1
CI
0
CC(C)(CCC(C)(C)N1OC1c1ccccc1)N1OC1c1ccccc1
CI
0
c1ccc(C2ON2CCCN2OC2c2ccccc2)cc1
CI
0
O=C1N(C2CCCCC2)C(=O)N1C1CCCCC1
CI
0
O=c1n(-c2ccccc2)c(=O)n2n1C1Cc3ccccc3C12
CI
0
Nn1c(=O)n2n(c1=O)C1CCC2C1
CI
0
O=c1[nH]c(=O)n2n1C1C=CC2CC1
CI
0
O=c1n(N=S(=O)(c2ccccc2)c2ccccc2)c(=O)n2n1C1C=CC2CC1
CI
0
O=c1n(N=Cc2ccccc2)c(=O)n2n1C1C=CC2CC1
CI
0
COc1ccc(C=NN2CC(=O)N3C4C=CC(CC4)N3C2=O)cc1
CI
0
O=c1[nH][nH]c(=O)n1N=Cc1ccccc1
CI
0
Cn1c(=O)n2n(c1=O)C(C)(C13CC4CC(CC(C4)C1)C3)C13CC4CC(CC1C4)CC23
CI
0
CC1(C23CC4CC(CC(C4)C2)C3)n2c(=O)n(-c3ccccc3)c(=O)n2C1(C)C12CC3CC(CC(C3)C1)C2
CI
0
COc1ccc(-n2c(=O)n(-c3ccccc3)c(=O)n2-c2ccc(OC)cc2)cc1
CI
0
O=c1c2ccccc2nc2[nH]ncn12
CI
0
O=c1nc2[nH]ncn2c2ccccc12
CI
0
CC(=O)OCC1OC(NC(=S)CCSc2nc3ccccc3c(=O)n2-c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
CI
0
CC(=O)OCC1OC(NC(=S)Nn2c(=O)[nH]c3ccccc3c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
CI
0
CC(=O)OCC1OC(NC(=S)Nn2c(-c3ccccc3)nc3ccccc3c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
CI
0
Cc1cc(C)n(-c2nc(O)c3ccccc3n2)n1
CI
0
O=c1c2ccccc2nc2[nH][nH]c(=S)n12
CI
0
COC(=O)C1Cc2c(OC)ccc(OC)c2CC(C(=O)OC)C1=O
CI
0
CC1C(c2ccccc2)O[Si](C(C)(C)C)(C(C)(C)C)C1C
CI
0
CC1C(N2CCCC2)O[Si](C(C)(C)C)(C(C)(C)C)C1C
CI
0
COC(=O)C1=C(OC)C(=P2(c3ccccc3)CC(c3ccccc3)=C2c2ccccc2)C(C(=O)OC)=C1C(=O)OC
CI
0
c1ccc(C2=C(c3ccccc3)P(c3ccccc3)C2)cc1
CI
0
Cc1[nH]c2ncn(N)c(=N)c2c1Cc1ccccc1
CI
0
N=c1c2c(-c3ccccc3)c[nH]c2ncn1N
CI
0
CN(C)c1ccc(C=NNC(=O)c2ccccc2NC(=O)C(=Cc2ccc(N(C)C)cc2)NC(=O)c2ccccc2)cc1
CI
0
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccccc2C(=O)NN2C(=O)CSC2c2ccc(N(C)C)cc2)cc1
CI
0
CCOC(=O)C=C1CC(NC(=O)OCc2ccccc2)C(=O)N1CC(=O)OCC
CI
0
COC(=O)C1CC(OS(=O)(=O)c2ccc(C)cc2)CN1S(=O)(=O)c1ccc(C)cc1
CI
0
COC(=O)C1CC(OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OCc1ccccc1
CI
0
COC(=O)C1C=CCN1S(=O)(=O)c1ccc(C)cc1
CI
0
COC(=O)C1CC([Se]c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1
CI
0
COC(=O)C1CC([Se]c2ccccc2)CN1C(=O)OCc1ccccc1
CI
0
COc1ccc(C2NC(N)=C(C#N)C3=C2C(C)CCC3)cc1OC
CI
0
COc1ccc(C=C2CCC(C)C3C2=NN(c2ccccc2)C3c2ccc(OC)c(OC)c2)cc1OC
CI
0
COc1cc(C=C2CCC(C)C3C2=NN(C(C)=O)C3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
CI
0
N#Cc1nc(-c2ccsc2)oc1N
CI
0
N#Cc1nc(Cc2cccs2)oc1N
CI
0
N#Cc1nc(C=Cc2cccs2)oc1N
CI
0
N#Cc1nc(-c2cnccn2)oc1N
CI
0
N#Cc1nc(C(=O)c2ccccc2)oc1N
CI
0
N#Cc1nc(C2SCCCS2)oc1N
CI
0
N#Cc1nc(C2CCC(=O)O2)oc1N
CI
0
O=c1[nH]c2ccc(CC(=S)N3CCN(c4ccccc4)CC3)cc2s1
CM
1
O=c1[nH]c2ccc(CC(=S)N3CCCCC3)cc2s1
CI
0
O=c1[nH]c2ccc(CC(=S)N3CCOCC3)cc2s1
CI
0
Cn1c(=O)sc2cc(C(=S)N3CCC(Cc4ccccc4)CC3)ccc21
CI
0
Cn1c(=O)sc2cc(C(=S)N3CCN(c4ccccc4)CC3)ccc21
CM
1
Cn1c(=O)sc2cc(C(=S)N3CCCCC3)ccc21
CI
0
Cn1c(=O)oc2cc(C(=S)N3CCC(Cc4ccccc4)CC3)ccc21
CI
0
Cn1c(=O)sc2cc(C(=S)N3CCOCC3)ccc21
CI
0
Cn1c(=O)oc2cc(C(=S)N3CCCCC3)ccc21
CI
0
O=C(CN1CCN(Cc2ccccc2)CC1)c1ccc2[nH]c(=O)oc2c1
CI
0
O=C(CN1CCCCC1)c1ccc2[nH]c(=O)oc2c1
CI
0
O=C(CN1CCOCC1)c1ccc2c(c1)oc(=O)n2CCN1CCCC1
CI
0
O=c1[nH]c2ccc(CC(=S)N3CCN(c4ccccc4)CC3)cc2o1
CI
0
O=c1[nH]c2ccc(CC(=S)N3CCOCC3)cc2o1
CI
0
O=C(CN1CCN(c2ccccc2)CC1)c1ccc2[nH]c(=O)oc2c1
CI
0
O=C(Cc1ccccc1)c1ccc2[nH]c(=O)oc2c1
CI
0
O=C(CN1CCOCC1)c1ccc2c(c1)oc(=O)n2CCN1CCOCC1
CI
0
O=C(CN1CCOCC1)c1ccc2c(c1)oc(=O)n2CCN1CCCCC1
CI
0
O=C(Cn1c(=O)oc2ccccc21)N(c1ccccc1)c1ccccc1
CI
0
Fc1ccc(C(=NCc2ccccc2)N2CCOCC2)cc1
CI
0
CCCCN=C(c1ccccc1)N1CCOCC1
CI
0
O=c1oc2ccccc2n1CCCn1c(=O)oc2ccccc21
CI
0
S=C(c1c[nH]c2ccccc12)N1CCN(c2ccccc2)CC1
CI
0
S=C(c1c[nH]c2ccccc12)N1CCN(Cc2ccccc2)CC1
CI
0
S=C(c1c[nH]c2ccccc12)N1CCOCC1
CI
0
S=C(c1c[nH]c2ccccc12)N1CCCCC1
CI
0
O=[N+]([O-])c1cccc2nc3ccccc3c(NCCCCCNc3c4ccccc4nc4cccc([N+](=O)[O-])c34)c12
CI
0
O=[N+]([O-])c1cccc2nc3ccccc3c(NCCCNc3c4ccccc4nc4cccc([N+](=O)[O-])c34)c12
CI
0
O=[N+]([O-])c1cccc2nc3ccccc3c(NCCCCNc3c4ccccc4nc4cccc([N+](=O)[O-])c34)c12
CI
0
O=C1OC(CN2CCN(c3ccccc3)CC2)CN1C(=S)Nc1ccccc1
CI
0
S=C(NC1=NCC(CN2CCN(c3ccccc3)CC2)O1)Nc1ccccc1
CI
0
N=C1OC(CN2CCN(c3ccccc3)CC2)CN1C(=S)Nc1ccccc1
CI
0
COC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(O)CCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-]
CI
0
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SSc2ccccc2[N+](=O)[O-])cc1
CM
1
CSc1n[n+](C)cc(N)c1N.[I-]
CI
0
Cc1nc2c(=O)n(C)ncc2[nH]1
CI
0
O=[N+]([O-])c1ccc(CSc2nn(Cc3ccc([N+](=O)[O-])cc3)cc3ncnc2-3)cc1
CI
0
Cn1cnc([N+](=O)[O-])c1Sc1nncc2[nH]cnc12
CI
0
O=[N+]([O-])c1ccc(CSc2nncc3nc[nH]c23)cc1
CI
0
c1ccc(CNc2nncc3[nH]cnc23)cc1
CI
0
CN1CCN(c2c(Cl)cc(Cl)c3[nH]c4ccccc4c(=O)c23)CC1
CI
0
O=c1c2ccccc2[nH]c2c(Cl)cc(Cl)c(N3CCCCC3)c12
CI
0
O=c1c2ccccc2[nH]c2c(Cl)cc(Cl)c(NC3CCCCC3)c12
CI
0
O=c1c2ccc(Cl)cc2oc2c(CNc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cccc12
CI
0
O=c1c2ccc(Cl)cc2oc2c(CNc3ccc(S(=O)(=O)Nc4nccs4)cc3)cccc12
CI
0
CC(=O)C(=NNc1ccc(Cl)cc1)C(C)=Nc1ccc(C)cc1
CI
0
O=S(=O)(Nc1nc2ccccc2n1S(=O)(=O)c1ccccc1)c1ccccc1
CM
1
Cn1c(=NS(=O)(=O)c2ccccc2)n(S(=O)(=O)c2ccccc2)c2ccccc21
CI
0