Datasets:
HR-machine
/
HIV

Dataset card Data Studio Files
xet
 Community
smiles
stringlengths
4
580
activity
stringclasses
3 values
HIV_active
int64
0
1
CCOC(=O)C(C(=S)NCc1ccccc1)=C(N)N1CCCC1
CI
0
N#CC(C(=S)Nc1ccccc1)=C(N)N1CCCC1
CI
0
CCOC(=O)C(C(=S)Nc1ccccc1)=C(N)N1CCCC1
CI
0
N#CC(C(=O)Nc1ccccc1)=C(N)N1CCCC1
CI
0
N#CC(C(=O)Nc1ccc(Cl)cc1)=C(N)N1CCCC1
CI
0
N#CC1=C(N2CCCC2)NC(=O)CC1=O
CI
0
CCOC(=O)C1=C(N2CCCC2)NC(=O)CC1=O
CI
0
O=c1c2cc([N+](=O)[O-])ccc2[nH]n1Cc1ccccc1Cl
CI
0
Cn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1F
CI
0
O=C1C2=Cc3ccccc3CCN2c2ccc([N+](=O)[O-])cc21
CI
0
O=C1C2=Cc3ccccc3CCN2c2ccccc21
CI
0
O=c1c2ccccc2n2n1Cc1ccccc1C2
CI
0
O=c1c2cc([N+](=O)[O-])ccc2n2n1Cc1ccccc1C2
CI
0
Cn1c(=O)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)c(O)c2ccccc21
CI
0
C=CCn1c(=O)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)c(O)c2ccccc21
CI
0
CCCCOC(=O)OC1CCC2(C)CC3C=CC2(OO3)C1(C)C
CI
0
CC(=O)OC1CCC2(C)CC3C=CC2(OO3)C1(C)C
CI
0
Sc1ncc2[nH]nnc2n1
CI
0
Nc1nc(S)nc2nn[nH]c12
CI
0
CCN(CC)CCn1c(=O)c2cccnc2n2c3c(=O)n(C)c(=O)n(C)c3nc12
CM
1
CCN(CC)CCCn1c(=O)c2cccnc2n2c3c(=O)n(C)c(=O)n(C)c3nc12
CM
1
CC(=O)OC1C(OC(=O)CC(C)(O)CC(=O)O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C2CCC(C(C)(C)O)OC2O)C1(C)C(O)C3
CI
0
CC(=O)OC1OC(C(C)(C)O)CCC1C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(OC(C)=O)C(C)(C)C1CC3
CI
0
O=C(O)c1ccc(C=Cc2ccc(N=Nc3c(O)cc(O)cc3C(=O)O)cc2C(=O)O)cc1.[NaH]
CI
0
O=C(O)c1cccc(C=Cc2ccc(N=Nc3c(O)cc(O)cc3C(=O)O)cc2C(=O)O)c1.[NaH]
CI
0
C=CC(C)C(O)c1c(O)c2c(c3c(CCC)cc(=O)oc13)OC(C)(C)C=C2
CI
0
C=CC(C)C(O[Si](C)(C)C(C)(C)C)c1c(O)c2c(c3c(CCC)cc(=O)oc13)OC(C)(C)C=C2
CI
0
COc1ccc(-c2cc3nc2c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2ccc(n2)c(-c2ccccc2)c2ccc([nH]2)c3-c2ccccc2)cc1
CI
0
Clc1ccc(-c2cc3nc2c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2ccc(n2)c(-c2ccccc2)c2ccc([nH]2)c3-c2ccccc2)cc1
CI
0
CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1)C(F)(F)F
CI
0
CCOC(=O)C(NC(=O)c1ccccc1)(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1)C(F)(F)F
CI
0
O=C1c2c(ccc3c2CCC3)CC1Cc1ccc2c(c1)CCC2
CI
0
COC(=O)C1(Cc2ccc3c(c2)CCC3)Cc2ccc3c(c2C1=O)CCC3
CI
0
COc1ccc2[nH]c3c(c2c1)COc1ccccc1C3=O
CI
0
Cc1ccc2c(c1)C(=O)c1[nH]c3ccc(F)cc3c1CO2
CI
0
O=[N+]([O-])c1ccc(C(O)(C#CCN2CCCC2)c2ccccc2)cc1
CI
0
OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1Cl
CI
0
CC(C)=CC(Cc1ccccc1)S(=O)(=O)c1nc2ccccc2s1
CI
0
O=S(=O)(CC(Cl)c1ccccc1)c1nc2ccccc2s1
CI
0
CC(C)N(c1cc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(N2CCN(C)CC2)cn1)C(C)C
CI
0
CCCN(CCC)c1cc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(N2CCN(C)CC2)cn1
CI
0
CN1CCN(c2ccc(-n3cc(C(=O)O)c(=O)c4cc(F)c(N5CCN(C)CC5)cc43)nc2)CC1
CI
0
CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(N3CCN(C)CC3)cn2)CC(C)N1
CI
0
Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C(N(C)O[Si](C)(C)C(C)(C)C)C2[Se]c2ccccc2)c(=O)[nH]c1=O
CI
0
O=c1ccn(C2OC(CO)C(O)C2[Se]c2ccccc2)c(=O)[nH]1
CI
0
O=C(Cn1c(C(=O)c2ccccc2)nc2ccccc21)c1ccccc1
CI
0
O=C(Cn1c(C(=O)c2ccccc2)nc2ccccc21)c1ccc(Cl)cc1
CI
0
Clc1ccc(C(=Cc2ccccc2)Cn2ccnc2)cc1
CI
0
O=[N+]([O-])c1ccc(C(=Cc2ccccc2)Cn2ccnc2)cc1
CI
0
COCn1c(C)c(C)c2c(=O)oc(N(C)C)nc21
CI
0
COCn1c(C)c(C)c2c(=O)oc(C)nc21
CI
0
Cc1sc2nc(N(C)C)oc(=O)c2c1C
CI
0
Cc1nc2sc(C)c(C)c2c(=O)o1
CI
0
CN(C)c1nc2sc3c(c2c(=O)o1)CCCC3
CI
0
Cc1nc2sc3c(c2c(=O)o1)CCCC3
CI
0
COCn1c2ccc(OC(C)=O)cc2c2c(=O)oc(N(C)C)nc21
CI
0
COCn1c2ccc(OC(C)=O)cc2c2c(=O)oc(C)nc21
CI
0
Cc1[nH]c(-c2ccccc2)c2nc(N(C)C)oc(=O)c12
CI
0
Cc1nc2c(-c3ccccc3)[nH]c(C)c2c(=O)o1
CI
0
CC(=O)Oc1ccc2c(c1)c1c(=O)oc(N(C)C)nc1n2Cc1ccccc1
CI
0
CC(=O)Oc1ccc2c(c1)c1c(=O)oc(C)nc1n2Cc1ccccc1
CI
0
CN(CCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)CCNC(=O)c1cc(-c2ccccc2)nc2ccccc12
CI
0
O=C(NCCNCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cc(-c2ccccc2)nc2ccccc12
CI
0
OC1CN(OCc2ccccc2)CC(O)C1O
CI
0
CC(=O)OC1CN(OCc2ccccc2)CC(OC(C)=O)C1OC(C)=O
CI
0
COC(=O)C1(SC)C2CCC3C2CCC31
CI
0
CSC1(C(=O)O)C2CCC3C2CCC31
CI
0
Cc1cc(S(=O)(=O)Nc2nc(=N)n(-c3ccccn3)[nH]2)c(S)cc1Cl
CM
1
Cc1cc(C(F)(F)F)cc(-n2[nH]c(NS(=O)(=O)c3cc(C)c(Cl)cc3S)nc2=N)n1
CI
0
Cc1cc(S(=O)(=O)Nc2nc(-c3ccccn3)n[nH]2)c(S)cc1Cl
CI
0
Cc1cc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cn3)n[nH]2)c(S)cc1Cl
CM
1
CC1(C#N)N(C(=O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
CI
0
N#CC1N(C(=O)c2ccc(F)cc2)c2ccccc2N1C(=O)c1ccc(F)cc1
CI
0
Cc1cnoc1N=C1C=C(O)C(=O)c2ccccc21
CI
0
Cc1noc(N=C2C=C(O)C(=O)c3ccccc32)c1C
CI
0
S=C(NN=Cc1ccccn1)NN=Cc1ccccn1
CI
0
CC(=NNC(=S)NN=C(C)c1ccccn1)c1ccccn1
CI
0
O=C(O)C1CCC(=O)N1C(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
CI
0
COC(=O)C1CCC(=O)N1C(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
CI
0
COc1cc2c(c(O)c1OC)C(=O)C1CCC(=O)N1C2c1ccccc1
CI
0
COc1cc(C2c3cc(OC)c(OC)c(O)c3C(=O)C3CCC(=O)N32)cc(OC)c1OC
CI
0
COc1cc(C2c3cc4c(c(O)c3C(=O)C3CCC(=O)N32)OCO4)cc(OC)c1OC
CI
0
COc1cc(C2c3cc4c(cc3C(=O)C3CCC(=O)N32)OCO4)cc(OC)c1O
CI
0
COc1cc(C2c3cc4c(cc3C(O)C3CCC(=O)N23)OCO4)cc(OC)c1OC
CI
0
COc1ccc(C2c3cc4c(cc3C(O)C3CCC(=O)N23)OCO4)cc1
CI
0
CNc1ncc(-c2nnnn2-c2ccccc2)c(CN(C)C)n1
CI
0
Cc1ncc(-c2nnnn2-c2ccccc2)c(C(=O)O)n1
CI
0
C#CCOCC12C=CC(O1)C1C(=O)OCC12
CI
0
C#CCOCC12C=CC(O1)C1COC(=O)C12
CI
0
O=C(NCCCNCCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cc(-c2ccccc2)nc2ccccc12
CI
0
CN(CCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)CCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12
CI
0
CCCCN(C(=O)c1ccccc1)C1CCC(=O)c2[nH]c3ccccc3c21
CI
0
COCCN(C(=O)c1ccccc1)C1CCC(=O)c2[nH]c3ccccc3c21
CI
0
COc1ccc2c(c1)OCC1c3cc(NC(=O)c4ccccc4)c(OCc4ccccc4)cc3N(S(=O)(=O)c3ccccc3)C21
CI
0
O=C(Nc1cc2c(cc1OCc1ccccc1)N(S(=O)(=O)c1ccccc1)C1c3ccccc3OCC21)c1ccccc1
CI
0
O=[N+]([O-])C(=C(Nc1ccccc1)Sc1ccccc1)C(Cl)=C(Cl)Cl
CI
0
Cc1ccc(NC(Sc2ccccc2)=C(C(Cl)=C(Cl)Cl)[N+](=O)[O-])c(C)c1
CI
0
Cc1nc(C)c(N2CCN(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)CC2)c(O)n1
CI
0
Cc1nc(N)c(N2CCN(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)CC2)c(O)n1
CI
0
CCC(C=Cc1ccccc1)=NNC(=S)NN=C(C=Cc1ccccc1)CC
CI
0