Datasets:
HR-machine
/
HIV

Dataset card Data Studio Files
xet
 Community
smiles
stringlengths
4
580
activity
stringclasses
3 values
HIV_active
int64
0
1
CON(C)C(=O)C(C)N(Cc1ccccc1)Cc1ccccc1
CI
0
S=C(S)N(Cc1ccccc1)Cc1ccccc1.[NaH]
CI
0
Cc1cc(CO)c(O)c(CNCc2cc(C)cc(CO)c2O)c1
CI
0
CCCCOC(=O)C(NC(C(=O)OCCCC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
CI
0
CCS(=O)(=O)CCOP(=O)(c1ccccc1)c1ccccc1
CI
0
CC(C)C(=NP(=O)(c1ccccc1)c1ccccc1)N(C)C
CI
0
CN(C)P(=O)(c1ccccc1)c1ccccc1
CI
0
C=CCP(=O)(c1ccccc1)c1ccccc1
CI
0
CC=CCP(=O)(c1ccccc1)c1ccccc1
CI
0
C=C=CP(=O)(c1ccccc1)c1ccccc1
CI
0
CCCCCC#CCOC(=O)C(=[N+]=[N-])P(=O)(c1ccccc1)c1ccccc1
CI
0
CC(C)OP(=O)(OC(C)C)C(C[Sn](C)(C)Cl)P(=O)(c1ccccc1)c1ccccc1
CI
0
Cc1ccc([N+](=O)[O-])cc1P(=O)(O)c1cc([N+](=O)[O-])ccc1C
CI
0
O=C(O)c1ccc(P(=O)(O)c2ccc(C(=O)O)cc2Br)c(Br)c1
CI
0
O=C(O)c1ccccc1P(=O)(O)c1ccccc1
CI
0
NC(C(F)(F)F)(C(F)(F)F)P(=O)(c1ccccc1)c1ccccc1
CI
0
O=C(NC(C(F)(F)F)(C(F)(F)F)P(=O)(c1ccccc1)c1ccccc1)C(C(F)(F)F)C(F)(F)F
CI
0
CC(C)C(Cl)=NOC(NC(=O)P(=O)(c1ccccc1)c1ccccc1)(C(F)(F)F)C(F)(F)F
CI
0
O=C1NC(=O)C(=Cc2ccc(F)cc2)N1
CI
0
O=C1NC(=O)C(=Cc2cccc(Br)c2)N1
CI
0
O=C1NC(=O)C(=Cc2cccc([N+](=O)[O-])c2)N1
CI
0
CCOc1ccccc1C=C1NC(=O)NC1=O
CI
0
O=C1NC(=O)C(=Cc2cccc(O)c2)N1
CI
0
NNS(=O)(=O)c1ccc(C=C2NC(=O)NC2=O)cc1
CI
0
CN1C(=O)NC(=Cc2ccc(S(=O)(=O)NN)cc2)C1=O
CI
0
O=C1NC(=O)C(=Cc2ccc(S(=O)(=O)NN=CC(O)C(O)C(O)C(O)CO)cc2)N1
CI
0
CN1C(=O)NC(=Cc2ccc(S(=O)(=O)NN=CC(O)C(O)C(O)C(O)CO)cc2)C1=O
CI
0
O=C1NC(=O)C(=Cc2ccc(S(=O)(=O)NN=CC(O)C(O)C(O)CO)cc2)N1
CI
0
CN1C(=O)NC(=Cc2ccc(S(=O)(=O)NN=CC(O)C(O)C(O)CO)cc2)C1=O
CI
0
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C=NN(C(C)=O)S(=O)(=O)c1ccc(C=C2NC(=O)NC2=O)cc1)OC(C)=O
CI
0
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C=NN(C(C)=O)S(=O)(=O)c1ccc(C=C2NC(=O)N(C)C2=O)cc1)OC(C)=O
CI
0
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(C=NN(C(C)=O)S(=O)(=O)c1ccc(C=C2NC(=O)NC2=O)cc1)OC(C)=O
CI
0
CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
CI
0
N#CC(=C(c1ccccc1)c1ccccc1)c1ccccc1
CI
0
CCN(CC)CCOc1ccc(C(C#N)=C(c2ccccc2)c2ccccc2)cc1
CI
0
CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
CI
0
O=S(=O)(OC(=C(c1ccccc1)c1ccccc1)c1ccccc1)C(F)(F)F
CI
0
CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
CI
0
CCC(=C(c1ccccc1)c1ccc(OCC[N+](C)(C)C)cc1)c1ccccc1.[I-]
CI
0
O=C(O)C(=C(c1ccccc1)c1ccc(Cl)cc1)c1ccccc1
CI
0
COC(=O)c1cc(C(=Cc2c(F)c(F)c(F)c(F)c2F)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
CI
0
COc1c(Cl)cc(C(=Cc2c(F)c(F)c(F)c(F)c2F)c2cc(Cl)c(OC)c(C(=O)O)c2)cc1C(=O)O.N
CM
1
CN(C)Cc1cc(C(=C(C#N)c2ccccc2)c2ccc(O)cc2)ccc1O
CI
0
Oc1ccc(C(=C(Br)c2ccccc2)c2ccc(O)cc2)cc1
CI
0
COc1ccc(C(=C(Cl)c2ccccc2)c2ccc(OC)cc2)cc1
CI
0
COc1ccc(C(=C(I)c2ccccc2)c2ccc(OC)cc2)cc1
CI
0
COC1Cc2ccccc2C1O
CI
0
N#CC1(O)Cc2ccccc2C1
CI
0
COC(=O)C(Br)C1CCc2ccccc21
CI
0
O=C(O)CCC(=O)c1ccc2c(c1)C(C(=O)O)CC2
CI
0
O=C(O)CCCc1ccc2c(c1)C(C(=O)O)CC2
CI
0
CC(C)OC(=O)C1(C(C)C)CCc2ccc(C(=O)CCC(=O)O)cc21
CI
0
COC(=O)C=Cc1ccc2c(c1)CCC2
CI
0
COC(=O)CCc1ccc2c(c1)CCC2
CI
0
COC(=O)CCCc1ccc2c(c1)CCC2
CI
0
COC(=O)CCC(=O)c1ccc2c(c1)CCC2
CI
0
COC(=O)c1cc2c(c(C(=O)OC)c1)CCC2
CI
0
[N-]=[N+]=CC(=O)OC1CCc2ccccc21
CI
0
[N-]=[N+]=CC(=O)OC1Cc2ccccc2C1
CI
0
CS(=O)(=O)OC1C(O)c2ccccc2C1N=[N+]=[N-]
CI
0
Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1O
CI
0
O=S1(=O)OC(c2cc(Cl)c(O)c(Br)c2)(c2cc(Cl)c(O)c(Br)c2)c2ccccc21
CM
1
Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br
CI
0
O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
CI
0
Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br
CM
1
O=S1(=O)OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21
CI
0
Cc1cc(O)ccc1C1(c2ccc(O)cc2C)OS(=O)(=O)c2ccccc21
CI
0
O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
CI
0
Cc1cc(C2(c3cc(C)c(O)cc3C)OS(=O)(=O)c3ccccc32)c(C)cc1O
CI
0
O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2c(Br)c(Br)c(Br)c(Br)c21
CI
0
Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21
CI
0
Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O
CI
0
Cc1cc(C2(c3cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(CN(CC(=O)O)CC(=O)O)c1O
CI
0
Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O
CI
0
COc1cccc(C=C2Sc3scc(-c4ccccc4)[n+]3C2=O)c1O.[Cl-]
CI
0
O=C1C(=Cc2ccc(Cl)cc2Cl)Sc2scc(-c3ccc(O)c(O)c3)[n+]21.[Cl-]
CI
0
O=C1C(=Cc2ccc(Cl)cc2Cl)Sc2scc(-c3cccc([N+](=O)[O-])c3)[n+]21.[Cl-]
CI
0
COc1ccccc1C=C1Sc2scc(-c3cccc([N+](=O)[O-])c3)[n+]2C1=O.[Cl-]
CI
0
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)Sc2scc(-c3cccc([N+](=O)[O-])c3)[n+]21.[ClH2+]
CI
0
O=C1C(=Cc2cccc([N+](=O)[O-])c2)Sc2scc(-c3ccc([N+](=O)[O-])cc3)[n+]21.[Br-]
CI
0
Cc1ccc(C=C2Sc3scc(-c4ccccc4)[n+]3C2=O)cc1
CI
0
O=C1C(=Cc2ccc(Cl)cc2)Sc2scc(-c3cccc([N+](=O)[O-])c3)[n+]21.[Cl-]
CI
0
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)Sc2scc(-c3ccc(O)c(O)c3)[n+]21.[Cl-]
CI
0
COc1cc(C=C2Sc3scc(-c4cccc([N+](=O)[O-])c4)[n+]3C2=O)cc(OC)c1OC.[Cl-]
CI
0
COc1ccccc1C=C1Sc2scc(-c3ccc(O)c(O)c3)[n+]2C1=O.[Cl-]
CI
0
COc1ccc(C=C2Sc3scc(-c4ccc([N+](=O)[O-])cc4)[n+]3C2=O)cc1OC.[Br-]
CI
0
Cc1ccc(C=C2Sc3scc(-c4ccccc4)[n+]3C2=O)cc1.[Cl-]
CI
0
O=C(CSc1nnc(-c2ccc(N=Cc3ccc(Cl)cc3)cc2)o1)Nc1ccccc1
CI
0
O=C(CSc1nnc(-c2ccc(N=Cc3ccc(Cl)cc3)cc2)o1)Nc1ccc([N+](=O)[O-])cc1
CI
0
O=C(CSc1nnc(-c2ccc(N=Cc3ccc(Cl)cc3)cc2)o1)Nc1cccc([N+](=O)[O-])c1
CI
0
O=C(CSc1nnc(-c2ccc(N=Cc3ccc(Cl)cc3)cc2)o1)Nc1ccccc1[N+](=O)[O-]
CI
0
Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(N=Cc3ccc(Cl)cc3)cc2)o1
CI
0
Cc1cccc(NC(=O)CSc2nnc(-c3ccc(N=Cc4ccc(Cl)cc4)cc3)o2)c1
CI
0
Cc1ccc(NC(=O)CSc2nnc(-c3ccc(N=Cc4ccc(Cl)cc4)cc3)o2)cc1
CI
0
COc1cccc(NC(=O)CSc2nnc(-c3ccc(N=Cc4ccc(Cl)cc4)cc3)o2)c1
CI
0
COc1ccc(NC(=O)CSc2nnc(-c3ccc(N=Cc4ccc(Cl)cc4)cc3)o2)cc1
CI
0
O=C(CSc1nnc(-c2ccc(N=Cc3ccc(Cl)cc3)cc2)o1)Nc1ccc(Cl)cc1Cl
CI
0
O=C(CSc1nnc(-c2ccc(N=Cc3ccc(Cl)cc3)cc2)o1)Nc1ccccc1Cl
CI
0
O=C(CSc1nnc(-c2ccc(N=Cc3ccc(Cl)cc3)cc2)o1)Nc1cccc(Cl)c1
CI
0
O=C(CSc1nnc(-c2ccc(N=Cc3ccc(Cl)cc3)cc2)o1)Nc1ccc(Cl)cc1
CI
0