Datasets:
HR-machine
/
HIV

Dataset card Data Studio Files
xet
 Community
smiles
stringlengths
4
580
activity
stringclasses
3 values
HIV_active
int64
0
1
CC1C(=O)N(c2ccccc2)NC12CCCc1ccccc12
CI
0
COc1ccc(N2NC(c3ccccc3)(c3ccccc3)C(C)C2=O)cc1
CI
0
S=c1[nH]nc(-c2ccccc2Cl)o1
CI
0
c1ccc2sc(SSSSc3nc4ccccc4s3)nc2c1
CI
0
c1ccc2[nH]c(SSSSc3nc4ccccc4[nH]3)nc2c1
CI
0
Nn1c(SSSSc2nnc(-c3ccccc3)n2N)nnc1-c1ccccc1
CI
0
c1ccc(-c2nnc(SSSSc3nnc(-c4ccccc4)o3)o2)cc1
CI
0
c1ccc2c(c1)SC1=[S+][Fe-2]3([S-2][Fe-2]4([S+]=C5Sc6ccccc6[NH+]54)[S-2]3)[NH+]12
CI
0
c1ccc2c(c1)NC1=[S+][Fe-2]3([S-2][Fe-2]4([S+]=C5Nc6ccccc6[NH+]54)[S-2]3)[NH+]12
CI
0
NN1C(c2ccccc2)=N[NH+]2C1=[S+][Fe-2]21[S-2][Fe-2]2([S+]=C3N(N)C(c4ccccc4)=N[NH+]32)[S-2]1
CI
0
c1ccc(C2=N[NH+]3C(=[S+][Fe-2]34[S-2][Fe-2]3([S+]=C5OC(c6ccccc6)=N[NH+]53)[S-2]4)O2)cc1
CI
0
CN1C(=O)C2C=C3CCCCC3=CC2N(C)C1=O
CI
0
C#CCC(C#C)N(CCc1ccsc1)Cc1ccccc1
CI
0
O=C(OC1C#CCSCC#CC=C1)c1ccc2c(c1)C(=O)c1ccccc1C2=O
CI
0
O=C(OC1C=C=CS(=O)(=O)CC#CC=C1)c1cnc2ccccc2n1
CI
0
CCCCCCCN1C(=O)C(O)(c2ccc(C3(O)C(=O)N(CCCCCCC)c4ccccc43)s2)c2ccccc21
CI
0
O=C(c1c(F)c(F)c(F)c(F)c1F)n1c(=S)n(C(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccccc21
CI
0
O=C(c1c(F)c(F)c(F)c(F)c1F)N1CCN(C(=O)c2c(F)c(F)c(F)c(F)c2F)C1=S
CI
0
Cc1nc2ccccc2n1C(=O)c1c(F)c(F)c(F)c(F)c1F
CI
0
O=C(c1c(F)c(F)c(F)c(F)c1F)n1c(=O)[nH]c2ccccc21
CI
0
Fc1c(F)c(F)c2c(c1F)CSc1nc3ccccc3n1-2
CI
0
O=c1c2c(F)c(F)c(F)c(F)c2sc2nc3cccc4cccc(c43)n12
CI
0
O=C1c2c(F)c(F)c(F)c(F)c2SC2=NCCN12
CI
0
O=c1c2c(F)c(F)c(F)c(F)c2sc2nccn12
CI
0
O=c1c2c(F)c(F)c(F)c(F)c2sc2nc3ccccc3n12
CI
0
Cc1nnc2sc(NN=Cc3ccccc3)nn12
CI
0
Cc1n2[nH]c(=N)sc2n[n+]1Cc1ccccc1.[Br-]
CI
0
Cc1n[n+](Cc2ccccc2)c2sc(=N)[nH]n12.[Br-]
CI
0
N=C1N2N=C(c3ccccc3)SC2=N[NH+]1CC(=O)c1ccccc1.[Br-]
CI
0
Cc1n2[nH]c(=N)sc2n[n+]1CC(=O)c1ccccc1.[Br-]
CI
0
Cc1n[n+](CC(=O)c2ccccc2)c2sc(=N)[nH]n12.[Br-]
CI
0
N=c1[nH][n+](CC(=O)c2ccccc2)c2sc(-c3ccccc3)nn12.[Br-]
CI
0
COCC(Cc1ccccc1)N=Cc1ccccc1
CI
0
Cc1cc(Cl)c2c(c1)C(=NO)C(=Cc1ccco1)O2
CI
0
Cc1cc(Cl)c(O)c(C2(C(O)c3ccc(O)cc3)NC(=S)NC2=O)c1
CI
0
Cc1cc(Cl)c(O)c(C(=O)C(=O)C(O)c2ccc3c(c2)OCO3)c1
CI
0
COc1ccc(C(Cl)=C(CNc2ccccn2)c2ccccc2)cc1OC
CI
0
Cn1c(CCC2(C)Cc3ccccc3C(=O)O2)cc2ccccc2c1=O
CI
0
COc1cc(CN(C)N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)cc(OC)c1OC
CI
0
COc1ccc2nc3cc(Cl)ccc3c(NCCCN(Cc3cc(OC)c(OC)c(OC)c3)Cc3cc(OC)c(OC)c(OC)c3)c2c1
CI
0
COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1
CI
0
CC1SC(c2ccc(Cl)cc2Cl)N(NC(=O)c2ccncc2)C1=O
CI
0
COC(=NN1CC1C(F)(F)F)c1ccncc1
CI
0
CN(C)CCn1c2ccccc2c2nc3cc4ccccc4cc3nc21.Cl
CI
0
CCOC(=O)Cn1c(=O)c2nc(SC)sc2n(CC)c1=S
CI
0
CSc1nc2c(=O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2s1
CI
0
COC(=O)C(=CNc1cccc(C)n1)S(=O)(=O)c1ccc(C)cc1
CI
0
C=CC1(c2ccc3ccccc3c2)OCC(CC)(CC)CO1
CI
0
C=CC1(c2ccc3ccccc3c2)OCC(CC)O1
CI
0
C=CC1(c2ccc(-c3ccccc3)cc2)OCCO1
CI
0
Cn1c2c(c3ccccc31)CCN1C(=O)CN(C(=O)C3CCCCC3)CC21
CI
0
O=C(NC(CCCCN1C(=O)c2ccccc2C1=O)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
CI
0
COC(=O)C(C)(C)C1OC(=O)N(S(=O)(=O)c2c(C)cc(C)cc2C)C1C(C)C
CI
0
Cc1cc(C23OC4COC(C)(C)OC4C2OC(C)(C)O3)ncn1
CI
0
Cc1cc(C23OC4COC(C)(C)OC4C2OC(C)(C)O3)nc2ccccc12
CI
0
CC1(C)OCC(C2OC3OC(C)(C)OC3C2c2ccccc2)O1
CI
0
Cc1cc(CC2OC3OC(C)(C)OC3C3OC(C)(C)OC23)c2ccccc2n1
CI
0
C(=Cc1ccccc1)COc1ccccc1C(N1CCOCC1)n1nc2ccccc2n1
CI
0
CCOC(=O)C=CCCCC(N1CCCC1)n1nnc2ccccc21
CI
0
O=C(O)CN(CC(=O)O)Cc1ccn(-c2cccc(-n3ccc(CN(CC(=O)O)CC(=O)O)n3)n2)n1
CI
0
O=C(Oc1c(Br)cc(Br)cc1C(=O)Oc1ccccc1)C(=O)Oc1c(Br)cc(Br)cc1C(=O)Oc1ccccc1
CI
0
CCCCCCCCCCCC(=O)Oc1c(Cl)cc(Cl)c(OC(=O)C(=O)Oc2c(Cl)cc(Cl)c(OC(=O)CCCCCCCCCCC)c2Cl)c1Cl
CI
0
Cc1ccc(N=c2oc3c(ccc4ccccc43)nc2Nc2ccc(C)cc2)cc1
CI
0
COC(=O)c1sc2nc(Nc3ccccc3)c(=Nc3ccccc3)sc2c1C
CI
0
Cc1ccc(Nc2nc3c(=O)n(C)c(=O)n(C)c3nc2Nc2ccc(C)cc2)cc1
CI
0
O=[N+]([O-])c1ccc2oc(=Nc3ccccc3)c(Nc3ccccc3)nc2c1
CI
0
c1ccc(N=c2sc3ccccc3sc2=Nc2ccccc2)cc1
CI
0
COc1ccc(N=C2SC(=NN=c3sc4ccccc4n3C)SC2=Nc2ccc(OC)cc2)cc1
CI
0
Cc1ccc(N=C2SC(=NN(C)C)SC2=Nc2ccc(C)cc2)cc1
CI
0
COc1ccc(N=C2C(=Nc3ccc(OC)cc3)N(c3ccccc3)C(=S)N2N=C=C2Sc3ccccc3N2C)cc1
CI
0
Oc1ccccc1C=NN1C(=S)N(C23CC4CC(CC(C4)C2)C3)C(=Nc2ccccc2)C1=Nc1ccccc1
CI
0
Oc1cc(N2CCCC2)ccc1C=NN1C(=S)N(c2ccccc2)C(=Nc2ccccc2)C1=Nc1ccccc1
CI
0
Oc1ccccc1C=NN1C(=S)N(c2ccccc2)C(=Nc2ccccc2)C1=Nc1ccccc1
CI
0
O=c1oc2ccccc2cc1C=NN1C(=S)N(c2ccccc2)C(=Nc2ccccc2)C1=Nc1ccccc1
CI
0
O=C(C=Cc1ccccc1)C=NN1C(=S)N(c2ccccc2)C(=Nc2ccccc2)C1=Nc1ccccc1
CI
0
S=C1N(N=Cc2c3ccccc3cc3ccccc23)C(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccccc1
CI
0
N=C1N(N=Cc2ccccn2)C(=Nc2ccccc2)C(=S)N1c1ccccc1
CI
0
CCOC(=O)c1ccc(N=C2C(=S)N(c3ccc(C(=O)OCC)cc3)C(=N)N2N=Cc2ccccc2)cc1
CI
0
COc1ccc(N=C2C(=S)N(c3ccc(OC)cc3)C(=NS(=O)(=O)c3ccccc3)N2c2ccccc2)cc1
CI
0
S=C1C(=Nc2ccccc2)N(C2CCCCC2)C(=NC2CCCCC2)N1c1ccccc1
CI
0
S=C1C(=Nc2ccccc2)N(c2ccccc2)C(=Nc2ccccn2)N1c1ccccc1
CI
0
S=C1C(=Nc2ccccc2)N(c2ccccc2)C(=Nc2cccc[n+]2Cc2ccccc2)N1c1ccccc1.[Br-]
CI
0
N=C1N(c2ccccc2)C(=S)C(=Nc2ccccc2)N1c1ccccc1
CI
0
O=C(c1ccccc1)N1C(=S)N=C(Nc2ccccc2)C1=Nc1ccccc1
CI
0
CN(C)C(=S)N1C(=S)N(c2ccccc2)C(=Nc2ccccc2)C1=Nc1ccccc1
CI
0
O=C(c1ccccc1)N1C(=S)N(c2ccccn2)C(=Nc2ccccc2)C1=Nc1ccccc1
CI
0
COc1ccc(N2C(=O)C(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=S)cc1
CI
0
O=C1C(=O)N(C2CCCCC2)C(=S)N1C1CCCCC1
CI
0
O=C1C(=O)N(C23CC4CC(CC(C4)C2)C3)C(=S)N1c1ccccc1
CI
0
c1ccc(N=C2C(=Nc3ccccc3)N(C3CCCCC3)C(=NC3CCCCC3)N2c2ccccc2)cc1
CI
0
COc1ccc(C(=O)N=C2N(c3ccccc3)C(=Nc3ccccc3)C(=Nc3ccccc3)N2c2ccccc2)cc1
CI
0
O=C(N=C1N(c2ccccc2)C(=O)C(=O)N1c1ccccc1)c1ccccc1
CI
0
O=C(c1ccccc1)N1C(=O)N(c2ccccc2)C(=Nc2ccccc2)C1=Nc1ccccc1
CI
0
O=C1N=C(Nc2ccccc2)C(=Nc2ccccc2)N1c1ccccc1
CI
0
Cc1ccc(S(=O)(=O)NN=c2sc3ccccc3n2C)cc1
CI
0
O=C1CCCCC1=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccccc1
CI
0
c1ccc(N=C2SC3=NCCN3C2=Nc2ccccc2)cc1
CI
0
c1ccc(N=C2Sc3nc4cccc5cccc(c54)n3C2=Nc2ccccc2)cc1
CI
0
COc1ccc(N=C2SC(=NC(=Nc3ccccc3)SCc3ccccc3)N(c3ccccc3)C2=Nc2ccc(OC)cc2)cc1
CI
0
O=C1c2ccccc2C(=O)N1N=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccccc1
CI
0