Datasets:
HR-machine
/
HIV

Dataset card Data Studio Files
xet
 Community
smiles
stringlengths
4
580
activity
stringclasses
3 values
HIV_active
int64
0
1
Nc1ncnc2c1ncc(=O)n2C1CC(O)C(CO)O1
CI
0
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)c2nc3ccc4cc5ccccc5cc4c3nc12
CI
0
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)c2nc3ccc4ccccc4c3nc12
CI
0
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)c2nc3cc4ccccc4cc3nc12
CI
0
N=c1[nH]c(=O)n(C2CC(O)C(CO)O2)c2nc(-c3ccc(-c4ccccc4)cc3)cnc12
CI
0
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)c2nc(-c3ccc(-c4ccccc4)cc3)cnc12
CI
0
N=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)c2ncc(-c3ccc(-c4ccccc4)cc3)nc12
CI
0
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)c2ncc(-c3ccc(-c4ccccc4)cc3)nc12
CI
0
CC(C)[Si]1(C(C)C)OCC2OC(n3ccc(=O)[nH]c3=O)C([Se]c3ccccc3)C2O[Si](C(C)C)(C(C)C)O1
CI
0
CC(C)[Si]1(C(C)C)OCC2OC(n3ccc(=O)[nH]c3=O)C(O)(CO)C2O[Si](C(C)C)(C(C)C)O1
CI
0
N=C1NC2(COC(c3ccccc3)(c3ccccc3)c3ccccc3)OC(COC(c3ccccc3)(c3ccccc3)c3ccccc3)C(O)C2O1
CI
0
COc1ccc(C(OCC2OC3(COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)C(Oc4nc(=O)ccn43)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1
CI
0
CC(C)[Si]1(C(C)C)OCC2OC(N3C(=O)NC(=O)CC3C(O)c3ccccc3)CC2O[Si](C(C)C)(C(C)C)O1
CI
0
CC(C)[Si]1(C(C)C)OCC2OC(n3c(C(=O)c4ccccc4)cc(=O)[nH]c3=O)CC2O[Si](C(C)C)(C(C)C)O1
CI
0
CCCCc1ccc(Nc2nc(Cl)c3ccn(C4CC(Oc5ccc(C)cc5)C(COc5ccc(C)cc5)O4)c3n2)cc1
CI
0
Cc1ccc(OC2CC(n3cnc4c(O)nc(Br)nc43)OC2Oc2ccc(C)cc2)cc1
CI
0
CCc1ccc(Nc2cc(O)nc(SCc3ccccc3)n2)cc1
CM
1
CCc1ccc(Nc2cc(=O)n(C)c(SCc3ccccc3)n2)cc1
CI
0
COC(=O)c1ccc(C=CC2=CC(=O)C=CC2=O)cc1
CI
0
O=C(NC(c1ccccc1)C(O)C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccccc1
CI
0
COc1ccc(C(OC(=O)C(O[Si](C)(C)C(C)(C)C)C(NC(=O)c2ccccc2)c2ccccc2)c2ccc(OC)cc2)cc1
CI
0
CC(C)(C)[Si](C)(C)OC(C(=O)OC1C=CCCC1)C(NC(=O)c1ccccc1)c1ccccc1
CI
0
OCC=CC(OCc1ccccc1)C(C=CCO)OCc1ccccc1
CI
0
O=C1c2ccccc2-c2nccc3ccnc1c23
CI
0
N=C1NC(=N)c2cc3c(cc21)SCCSCCCSCCS3
CI
0
N#Cc1cc2c(cc1C#N)SCCSCCCSCCS2
CI
0
Cc1c(Cl)c(=O)oc2cc(OCC(=O)c3ccccc3)ccc12
CI
0
Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[OH+][Pd-2]23[N+](C)(C)CC[N+]2(C)CC[N+]3(C)C)cc1
CI
0
CCc1c(O)n(-c2ccccc2)c(=S)n(Cc2nc3ccccc3[nH]2)c1=O
CI
0
O=c1c(Cc2ccccc2)c(O)n(-c2ccccc2)c(=S)n1Cc1nc2ccccc2[nH]1
CI
0
CCc1c(O)n(Cc2ccccc2)c(=S)n(Cc2nc3ccccc3[nH]2)c1=O
CI
0
Cc1cccc(N2C(=O)C=C(NC(CC(C)C)c3nc4ccccc4[nH]3)C2c2ccccc2)c1
CI
0
Cc1nc2ccccc2c(=O)n1Cc1nc2ccccc2[nH]1
CI
0
O=C1C=C(NC(c2ccccc2)c2nc3ccccc3[nH]2)C(c2ccccc2)N1c1ccccc1
CI
0
N#Cc1c(-c2ccccc2)c(C=O)c(=O)n2c1[nH]c1ccccc12
CI
0
N=c1ncn2c(nc3ccccc32)[nH]1
CI
0
Cc1[nH]n(-c2nc(O)c(-c3ccccc3)c(O)n2)c(=O)c1CCO
CI
0
O=c1c2c([nH]n1-c1nc(O)cc(-c3ccccc3)n1)CCCC2
CI
0
O=c1c2c([nH]n1-c1nc(O)c(-c3ccccc3)c(O)n1)CCCC2
CI
0
Clc1cc(-c2ccccc2)nc(Nc2nc3ccccc3[nH]2)n1
CI
0
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)C(O)C3(O)CCC4C5CCC6=CC(=O)C=CC6(C)C5C(O)CC43C)O2)c(=O)[nH]c1=O
CM
1
O=c1oc2ccccc2c2nc3ccccc3cc12
CI
0
C=CCC1(OC(C)=O)C2OC(=O)C1(O)OCC2O
CI
0
COC(=O)N1CCC2CCC=C(c3cccc4c3OCO4)C21
CI
0
CCC(C)C(=O)OC1C(OC(C)=O)C(OC(C)=O)C2(COC(C)=O)C(OC(C)=O)C(=O)C3C(OC(C)=O)C2(OC3(C)COC(=O)c2ccccc2)C1(C)O
CI
0
CCC1CC2CN3CCc4c([nH]c5c(-c6c(OC)ccc7c8c([nH]c67)C6(C(=O)OC)CC7CC(CC)C6N(CC8)C7)c(O)ccc45)C(C(=O)OC)(C2)C13
CI
0
COc1cc(C2C(O)N(C)C(=O)C23CCCN3C)c(Br)cc1Br
CI
0
O=[N+]([O-])c1ccc2ncccc2c1CCc1c([N+](=O)[O-])ccc2ncccc12
CI
0
Cc1cc(N(C)C)ccc1N=Nc1ccc2ncccc2c1
CI
0
CN(C)c1ccc(N=Nc2cccc3ccoc23)cc1
CI
0
CC1=CC(=NOCC(=O)O)CC(c2ccc(C(C)C)cc2)C1
CI
0
CC1=C(C)CS(=O)(=O)N(c2ccccc2)C1
CI
0
CCOC(=O)NN(CCOS(=O)(=O)c1ccc(C)cc1)CCOS(=O)(=O)c1ccc(C)cc1
CI
0
Cc1c(N=Nc2ccc(N(C)C)cc2)cc[n+]([O-])c1C
CI
0
Brc1ccc(N=Nc2ccc3ccccc3n2)cc1
CI
0
OC(c1ccccc1)(c1cccnc1)C(O)(c1ccccc1)c1cccnc1
CI
0
CN1B(c2ccccc2)N(C)C(=O)N(C)C1=O
CI
0
Cl.NCCC1([N+](=O)[O-])C=CN=CC1
CI
0
CN(C)c1ccc(N=Nc2ccc3[nH]cnc3c2)cc1
CI
0
CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc2ccccc2n1
CM
1
Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)CC3)c2n1
CI
0
CC(C)Oc1cc2c(c3oc(=O)c4c(c13)CCC4)C(=O)C(C)C(C)O2
CI
0
O=C(OC12CC3CC(CC(C3)C1)C2)c1ccc(NCc2cc(O)ccc2O)cc1
CI
0
O=C1c2ccccc2-c2nnc3c(c21)-c1ccccc1C3
CI
0
CC(C(=O)NCNC(=O)c1ccccc1)C(=O)NCc1ccccc1
CI
0
CN1CCN(Cc2cc3c(nn2)-c2ccccc2C3=O)CC1
CI
0
Cc1nc2c(c(N3CCN(C)CC3)n1)Cc1ccccc1-2
CI
0
CC(NC(=O)Cc1ccccc1)NC(=O)C(C)C(=O)Nc1ccccc1
CI
0
CC(NC(=O)Cc1ccccc1)NC(=O)C(C)C(=O)NCc1ccccc1
CI
0
O=C1c2ccccc2-c2nc(-c3cccc([N+](=O)[O-])c3)nnc21
CI
0
O=[N+]([O-])c1cccc(-c2ncc3c(n2)-c2ccccc2C3)c1
CI
0
O=C1Cc2cn[nH]c2-c2ccccc2N1
CI
0
CSC1=Nc2ccccc2-c2nc3ccccc3cc2C1
CI
0
O=C1CCN2CCCC12.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
CI
0
O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.OC1CCN2CCCC12
CI
0
O=c1[nH]c(=O)n(COCc2ccccc2)c2ccsc12
CI
0
COc1ccc2nc3c(nc2c1)C(C)(C)C=C3c1ccc(Br)cc1
CI
0
Oc1nnc(Nc2ccccc2)c2nnn(Cc3ccccc3)c12
CI
0
Cc1cc(O)nc2cc(NC(=O)C(CCCNC(=N)N)NC(=O)OCc3ccccc3)ccc12.O=C(O)O
CI
0
Cc1cc(CN(Cc2ccccc2)Cc2nc3ccccc3[nH]2)c(O)c(CN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)c1.Cl
CI
0
OC1(c2c(F)c(F)c(F)c(F)c2F)C2C3CC4C5C3C1C(O)(C5Br)C42
CI
0
CC1CCN(c2nnc(Cl)cc2C(=O)c2ccccc2)CC1
CI
0
CC(C)(C)c1cc2c(O)c(c1)C(c1ccccc1)c1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C(c1ccccc1)c1cc(C(C)(C)C)cc(c1O)C2
CI
0
Nc1c(Cl)ncnc1NC1CC1CO
CI
0
N#CCCSC1SC(=C2SC3=C(SCCS3)S2)SC1SCCC#N
CI
0
Cc1ccc2c3c(cnc2n1)C(=O)OCCN3C
CI
0
COc1cc2c3c(c1OC)C(=O)C(=O)C1=C3N(CCC1)CC2
CI
0
CC1(C)C2CCC1(C)C(OC(=O)C=CC(=O)OC1CC3CCC1(C)C3(C)C)C2
CI
0
[O-][Cl+3]([O-])([O-])O.c1ccc(C2=NN2c2ccccc2)cc1
CI
0
N#Cc1nc(-c2cccnc2)oc1N
CI
0
N#Cc1nc(-c2ccccn2)oc1N
CI
0
C[N+]1(C)CC[N+](C)(C)B1[C-](O)O.[Br-]
CI
0
N.O=[N+]([O-])c1ccc(OP(=O)(O)OCC2OC(CP(=O)(O)O)C(O)C2O)cc1
CI
0
CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C
CI
0
Cc1c(O)c(OC2OC(CO)C(O)C(O)C2O)cc2c1CCC1C2(C)C(=O)CC2(C)C(C(C)(O)C3CCC(C)(C)O3)C(O)CC12C
CI
0
N=C1NC(=O)C(Cc2c[nH]c3ccccc23)N1C(=O)OCc1ccccc1
CI
0
N=C1NC(=O)C(CSCc2ccccc2)N1C(=O)OCc1ccccc1
CI
0
COc1ccc2c(c1)CCC1C2CCC2(C)C(=NOCCN3CCCC3)CCC12.Cl
CI
0
CCN(CC)CCON=C1CCC2C3CCc4cc(OC)ccc4C3CCC12C.Cl
CI
0
CC12CCC(O)CC1=CCC1C2CCC2(C)C(=NOCCN3CCCC3)CCC12
CI
0