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(Cc2c(OC)c(OC)cc(C)c2C(=O)O)cc(OC)c1
CI
0
CCCCCCCCCCC(c1cc(Cl)c(O)c(C(=O)O)c1)c1cc(Cl)c(O)c(C(=O)O)c1.N
CI
0
COc1ccccc1C(N)c1ccccc1.Cl
CI
0
CCCCCCC(c1ccc(O)c(C(=O)O)c1)c1ccc(O)c(C(=O)O)c1.N
CI
0
CCCCCCCCCCC(c1ccc(O)c(C(=O)O)c1)c1ccc(O)c(C(=O)O)c1.N
CM
1
CC(C)(c1ccccc1)c1ccc(OC#N)cc1
CI
0
CC(C)(c1ccc(OC#N)cc1)c1ccc(OC#N)cc1
CI
0
N.O=C(O)c1cc(Cc2cc(Cl)c(O)c(C(=O)O)c2)cc(Cl)c1O
CI
0
ON=CC(=NO)Nc1ccc(Cc2ccc(NC(C=NO)=NO)cc2)cc1
CI
0
CN(C)S(=O)(=O)c1cc(Cl)cc(Cc2cc(Cl)cc(S(=O)(=O)N(C)C)c2O)c1O
CI
0
COc1c(Cc2cc(Cl)cc(S(=O)(=O)N(C)C)c2OC)cc(Cl)cc1S(=O)(=O)N(C)C
CI
0
CC[N+](C)(CC)CCNC(=O)C(O)(c1ccccc1)c1ccccc1.[I-]
CI
0
CCN(CC)CCNC(=O)C(O)(c1ccccc1)c1ccccc1
CI
0
CC(=O)NC(NCCN)(c1ccccc1)c1ccccc1
CI
0
CCN(CC)CCOC(NC(C)=O)(c1ccccc1)c1ccccc1
CI
0
Cc1cc(Cc2cc(C)c(S)c(C(=O)O)c2)cc(C(=O)O)c1S.N
CA
1
Cc1c(C(=O)O)cc(C(=O)O)c(Cc2c(C(=O)O)cc(C(=O)O)c(C)c2O)c1O.N
CI
0
Cc1cc(C(=O)O)c(C(=O)O)cc1Cc1cc(C(=O)O)c(C(=O)O)cc1C.N
CI
0
CCc1cc(Cc2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O.N
CM
1
CC[N+](C)(CC)CCC(O)(c1ccccc1)c1ccccc1.[Cl-]
CI
0
COC(=O)c1cc(Cc2cc(Br)c(OC)c(C(=O)OC)c2)cc(Br)c1OC
CI
0
CSCCC(NC(c1ccccc1)c1ccccc1)[PH](=O)O
CI
0
COC(=O)NNC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
CI
0
COC(=O)N=[N+]([O-])C(c1ccccc1)c1ccccc1
CI
0
COC(=O)N=[N+]([O-])C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
CI
0
Cc1cc(Cc2cc(C)c(O)c(Br)c2)cc(Br)c1O
CI
0
COc1c(C)cc(Cc2cc(C)c(OC)c(Br)c2)cc1Br
CI
0
COC(=O)c1cc(Cc2cc(Br)cc(C(=O)OC)c2O)cc(Cl)c1O
CI
0
COC(=O)CCCCC(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
CI
0
COC(=O)c1cc(Cc2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC
CI
0
COC(=O)c1cc(C(c2cc(C(=O)OC)c(OC)c(Br)c2C)C(Cl)(Cl)Cl)c(C)c(Br)c1OC
CI
0
COC(=O)c1cc(C(c2cc(C(=O)OC)c(O)cc2C)C(Cl)(Cl)Cl)c(C)cc1O
CI
0
COC(=O)c1cc(C(c2cc(C(=O)OC)c(O)c(Br)c2C)C(Cl)(Cl)Cl)c(C)c(Br)c1O
CI
0
COC(=O)c1cc(C(CCl)c2cc(C(=O)OC)c(O)cc2C)c(C)cc1O
CI
0
COC(=O)c1cc(C(CCl)c2cc(C(=O)OC)c(O)c(Br)c2C)c(C)c(Br)c1O
CI
0
COC(=O)c1cc(C(CCl)c2cc(C(=O)OC)c(OC)c(Br)c2C)c(C)c(Br)c1OC
CI
0
COC(=O)c1cc(C(c2cc(C(=O)OC)c(OC)c(Br)c2C)C(Cl)Cl)c(C)c(Br)c1OC
CI
0
COC(=O)c1cc(C(c2cc(C(=O)OC)c(O)c(Br)c2C)C(Cl)Cl)c(C)c(Br)c1O
CI
0
COC(=O)c1cc(C(c2cc(C(=O)OC)c(O)cc2C)C(Cl)Cl)c(C)cc1O
CI
0
Nc1nc(S)c2nc[nH]c2n1
CI
0
Sc1ncnc2[nH]cnc12
CI
0
Nc1nc(Cl)c2nc(Cl)[nH]c2n1
CI
0
CNc1ncnc2[nH]c(OC)nc12
CI
0
N#[N+]c1nc2c(O)ncnc2[nH]1
CI
0
Oc1nc(O)c2nc(Cl)[nH]c2n1
CI
0
CCCCNc1nc(C(F)(F)F)nc2[nH]cnc12
CI
0
FC(F)(F)c1nc(Cl)nc2[nH]cnc12
CI
0
CCCCCn1cnc2c(S)nc(N)nc21
CI
0
CS(=O)(=O)c1nc(N)nc2[nH]cnc12
CI
0
CC(C)NS(=O)(=O)c1ncnc2[nH]cnc12
CI
0
N#CCCCCn1cnc2c(N)ncnc21
CI
0
Nc1ncnc2[nH]c(CO)nc12
CI
0
Nc1ncnc2[nH]c(C(O)C(O)C(O)CO)nc12
CI
0
CC(=O)OCc1nc2c(N)ncnc2[nH]1
CI
0
Nc1nc(F)nc2c1ncn2CC(O)CO
CI
0
Nc1ncnc2c1ncn2CC(O)C(=O)O
CI
0
OCCCCn1cnc2c(O)ncnc21
CI
0
Nc1ncnc2c1nc(Br)n2C(C=O)OC(C=O)CO
CI
0
Nc1ncnc2c1ncn2CC(O)CO
CI
0
COc1nc(O)c2nc[nH]c2n1
CI
0
Nc1ncnc2c1ncn2COCC=CI
CI
0
C#CCOCn1cnc2c(N)ncnc21
CI
0
C#CCOCn1cnc2c(Cl)ncnc21
CI
0
C#CCOCn1cnc2c(O)ncnc21
CI
0
C#CCOCn1cnc2c(S)ncnc21
CI
0
NC(=S)NN=CC(CO)OC(C=NNC(N)=S)n1cnc2c(N)ncnc21
CI
0
CC(C)C(=O)Nc1nc(O)c2nc[nH]c2n1
CI
0
Nc1nc(O)c2ncn(CCN(CCCl)CCCl)c2n1
CI
0
Nc1nc(O)c2ncn(C(CCO)SCCO)c2n1
CI
0
C=C(Cn1cnc2c(N)ncnc21)C(=O)OC
CI
0
Nc1nc(O)c2ncn(COCCO)c2n1
CI
0
CCOC(=O)CC(CC(=O)OCC)n1cnc2c(N)ncnc21
CI
0
C=C(Cn1cnc2c(N)ncnc21)C(=O)OCC
CI
0
CCOP(=O)(CCn1cnc2c(N)ncnc21)OCC
CI
0
COC(=O)C(Cn1cnc2c(N)ncnc21)P(=O)(OC)OC
CI
0
COC(=O)C(Cn1cnc2c(Cl)nc(N)nc21)P(=O)(OC)OC
CI
0
C=CCOCn1cnc2c(N)ncnc21
CI
0
C=CCOCn1cnc2c(O)nc(N)nc21
CI
0
C=CCOC(=O)Cn1cnc2c(N)ncnc21
CI
0
N.Nc1ncnc2c1ncn2C(CO)OC(CO)CCP(=O)(O)O
CI
0
Nc1ncnc2c1ncn2CC(=O)NCCO
CI
0
Nc1ncnc2c1ncn2CC(=O)NCCCO
CI
0
Nc1ncnc2c1ncn2CC(=O)NCCCCO
CI
0
CSc1nc2c(N)ncnc2n1C
CI
0
Cc1nc(O)c2ncn(CCO)c2n1
CI
0
CC(C)=CCNc1ncnc2c1ncn2CCC(=O)O
CI
0
CC(C)=CCNc1ncnc2c1ncn2CCC#N
CI
0
CC(C)=CCNc1ncnc2c1ncn2CCC(=O)OC(C)(C)C
CI
0
CC(=O)OCCn1cnc2c(NCC=C(C)C)ncnc21
CI
0
CC(C)=CCNc1nc(Cl)nc2[nH]cnc12
CI
0
CC(C)=CCN(N=O)c1ncnc2[nH]cnc12
CI
0
COC(=O)CCn1cnc2c(SC)ncnc21
CI
0
CSc1ncnc2c1ncn2CCC#N
CI
0
CSc1ncnc2c1ncn2CCC(=O)O
CI
0
CSc1ncnc2c1ncn2CCC(=O)OC(C)(C)C
CI
0
CC(=CCNc1ncnc2c1ncn2CCC#N)CO
CI
0
CC(=CCNc1ncnc2c1ncn2CCC(=O)O)CO
CI
0
CC(=CCNc1ncnc2c1ncn2CCC(=O)OC(C)(C)C)CO
CI
0
CC(CO)CCNc1ncnc2c1ncn2CCC#N
CI
0
CC(CO)CCNc1ncnc2c1ncn2CCC(=O)OC(C)(C)C
CI
0