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)C1CSSCC(N)C(=O)N1
CI
0
CCCCOC(=O)C1CSSCC(NC(C)=O)C(=O)N1
CI
0
OCC1OC(n2cnc3c(SSc4ncnc5c4ncn5C4OC(CO)C(O)C4O)ncnc32)C(O)C1O
CI
0
Nc1nc(SSc2nc(N)nc3c2ncn3C2CC(O)C(CO)O2)c2ncn(C3CC(O)C(CO)O3)c2n1
CI
0
Nc1nc(SSc2nc(N)nc3c2ncn3C2OC(CO)C(O)C2O)c2ncn(C3OC(CO)C(O)C3O)c2n1
CI
0
O=C1CC(Cc2n[nH]c3c2CCCC3)CC(=O)N1
CI
0
CC1CCc2[nH]nc(CC3CC(=O)NC(=O)C3)c2C1
CI
0
CC1CCCc2c(CC3CC(=O)NC(=O)C3)n[nH]c21
CI
0
COC(=O)C(CCCNC(=N)N[N+](=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)OCc1ccccc1
CI
0
O=C(O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)OCc1ccccc1
CI
0
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
CI
0
Cc1ccc(-c2cc(=S)ss2)cc1
CI
0
S=c1cc(-c2ccccc2)ss1
CI
0
N#Cc1c(-c2ccccc2)ssc1=S
CI
0
O=c1c(=Cc2ccc(Cl)c(Cl)c2)sc2n1CCN=2
CI
0
O=c1c(=Cc2ccccc2Cl)sc2n1CCN=2
CI
0
COc1ccc(C=c2sc3n(c2=O)CCN=3)cc1
CI
0
O=C1CCCc2nc(O)ccc21
CI
0
O=C(O)Cc1cc(O)nc2c1C(=O)CCC2
CI
0
COC(=O)Cc1cc(O)nc2c1C(=O)CCC2
CI
0
CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C
CI
0
CC1(C)C(=O)C(O)=CC2C1=CCC1C2(C)C(=O)CC2(C)C(C(C)(O)C(=O)CC(O)C(C)(C)O)C(O)CC12C
CI
0
CC(C)(O)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C
CI
0
N=c1ncn(C(N)=O)[nH]1
CI
0
CCOC(=O)CCn1cnc(=N)[nH]1
CI
0
Cn1[nH]c(=N)nc1N=S(C)(C)=N
CI
0
COc1cc(O)c2c(c1O)C(=O)c1cc(C)ncc1C2=O
CI
0
O=C1c2ccncc2C(=O)c2c(O)ccc(O)c21
CI
0
COc1ccc2c(c1OC)C(=O)c1cnccc1C2=O
CM
1
CCOC(=O)c1cc2ccccc2cc(C(=O)OCC)c1=O
CI
0
COc1c(OC)c(N)c2cc(C)c(=O)c(C)cc2c1N
CI
0
COC(=O)c1cc2cc(OC)c(OC)cc2cc(C(=O)OC)c1=O
CI
0
CCOC(CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21)OCC
CI
0
CCOC(=O)CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21
CI
0
CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21
CI
0
COc1ccc2c(c1)CCc1cnoc1-2
CI
0
COc1cc2c(c(OC)c1OC)CCc1cnoc1-2
CI
0
COc1cc2c(c(OC)c1OC)-c1oncc1CC2
CM
1
CC(C)(C)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
CI
0
CCOC(=O)C=C(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
CI
0
CCOC(=O)C=C(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CI
0
CSc1nnc(CF)c(O)n1
CI
0
NNC(=O)c1nnc(NN)nc1O
CI
0
CC(C)Sc1nncc(C(=N)NO)n1
CI
0
C[N+]12CCCc3cccc(c31)CCC2
CI
0
C[N+]12CCCc3cc(CO)cc(c31)CCC2
CM
1
COc1cc2c3c(c1)C(O)CC[N+]3(C)CCC2
CI
0
COc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2
CI
0
COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
CI
0
COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-]
CM
1
CC(=O)OC1Cn2ccc[n+]2C1
CI
0
OC1Cn2cc(Br)c[n+]2C1
CI
0
Cc1ccn2[n+]1CC(O)C2
CI
0
COc1ccc2c(c1)OCC(O)(c1ccccc1)C2O
CI
0
O=C(O)c1ccc(C2COc3ccc(Cl)cc3C2)cc1
CI
0
Oc1ccc2c(c1)OCC(O)(c1ccccc1O)C2
CI
0
CC(=O)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC12C
CM
1
CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C
CI
0
CC(=O)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C
CI
0
O=C(O)c1cc2cc3c(cc2c2ccccc12)OCO3
CI
0
COc1cc2cc(OC(C)=O)c3cc4c(cc3c2c(OC)c1OC)OCO4
CI
0
COc1cc2cc(OC)c3cc4c(cc3c2c(OC)c1OC)OCO4
CI
0
S=P1(c2ccccc2)Nc2ccc(Cl)cc2N1
CI
0
Cc1cc(C)c2c(c1)NP(=S)(c1ccccc1)N2
CI
0
CN1c2ccccc2N(C)P1(=S)c1ccccc1
CI
0
Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1
CI
0
c1ccc2cc(SSc3ccc4ccccc4c3)ccc2c1
CI
0
Nc1c(SSc2ccc3ccccc3c2N)ccc2ccccc12
CI
0
Brc1ccc(N2N=NC3C4CC(C5CCCC54)C32)cc1
CI
0
CCOC(=O)c1ccc(N2N=NC3C4CC(C5CCCC54)C32)cc1
CI
0
c1ccc(N2N=NC3C4CC(C5CCCC54)C32)cc1
CI
0
CCOC(=O)C(C(=O)OCC)C(c1ccc(OC)cc1)N1CCN(C(c2ccc(OC)cc2)C(C(=O)OCC)C(=O)OCC)CC1
CI
0
COc1ccc(C(C)=O)cc1CN1CCN(Cc2cc(C(C)=O)ccc2OC)CC1
CI
0
N#CC(c1ccc(O)cc1)N1CCN(C(C#N)c2ccc(O)cc2)CC1
CI
0
O=C(O)c1onc2ccccc12
CI
0
c1ccc2nocc2c1
CI
0
O=C(O)c1onc2cc([N+](=O)[O-])ccc12
CI
0
CN(C)c1ccc(C=C2C(=O)Nc3ccccc32)cc1
CI
0
COc1ccc(C=C2C(=O)N(NC(C)=O)c3ccccc32)cc1
CI
0
COc1ccc(C=C2C(=O)Nc3ccccc32)cc1OC
CI
0
Cc1c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)c1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
CI
0
COc1ccc(Cc2cc(Cc3ccc(OC)cc3)cc(Cc3ccc(OC)cc3)c2)cc1
CI
0
COC(=O)c1ccc(Cc2cc(Cc3ccc(C(=O)OC)cc3)cc(Cc3ccc(C(=O)OC)cc3)c2)cc1
CI
0
O=S(=O)(SS(=O)(=O)c1ccccc1)c1ccccc1
CI
0
O=S(=O)(SS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
CI
0
Cc1ccc(S(=O)(=O)SS(=O)(=O)c2ccc(C)cc2)cc1
CI
0
C=C1C(=O)OC2C1CCC(C)C1(O)CCC(=O)C21C
CI
0
C=C1C(=O)OC2C1CCC(C)C1CCC(=O)C12C
CI
0
C=C1C(=O)OC2C1CCC(C)C1(O)C(O)CC(=O)C21C
CI
0
CC(=O)c1c(-c2ccc(O)cc2)oc2cc(O)ccc12
CI
0
CC(=O)Oc1cc(OC(C)=O)c(CC=C(C)C)c(-c2cc3ccc(OC(C)=O)c(CC=C(C)CCC=C(C)C)c3o2)c1
CI
0
CC(C)=CCCC(C)=CCc1c(O)ccc2cc(-c3cc(O)cc(O)c3CC=C(C)C)oc12
CI
0
CSc1nnc2c(=O)n(C)c(=O)n(C)c2n1
CI
0
CCN(CC)CCCNc1nnc2c(=O)n(C)c(=O)n(C)c2n1
CI
0
Cn1c(=O)c2nncnc2n(C)c1=O
CI
0
CN(C)CCNC1c2ccccc2CCc2ccccc21
CI
0
CC(CC1c2ccccc2CCc2ccccc21)CN(C)C
CI
0
CC1(O)c2ccccc2CCc2ccccc21
CI
0
COc1cccc(-c2n[nH]c(=N)o2)c1
CI
0
N=c1[nH]nc(-c2ccccc2S)o1
CM
1