Datasets:
HR-machine
/
HIV

Dataset card Data Studio Files
xet
 Community
smiles
stringlengths
4
580
activity
stringclasses
3 values
HIV_active
int64
0
1
CC1=C(C(N)=O)C(c2ccncc2)C(C#N)=C2SCC(=O)N12
CI
0
CCC12CC(c3ccccc3)C(C(=O)N1)C(=O)N2
CI
0
Cc1[nH]c(-c2ccccc2)c(O)c1C(=O)OC1CC(C)CCC1C(C)C
CI
0
Cc1[nH]c(-c2ccccc2)c(O)c1C(=O)OC12CC3CC(CC(C3)C1)C2
CI
0
CC1=C(C(=O)OC23CC4CC(CC(C4)C2)C3)C(c2ccccc2OC(F)F)C(C(=O)OC23CC4CC(CC(C4)C2)C3)=C(C)N1
CI
0
CCCCCCCCC[n+]1cccc(C2C(C(=O)OCC)=C(C)NC(C)=C2C(=O)OCC)c1.[Br-]
CI
0
C1=NCCNCCNCCN=Cc2ccccc2OCc2cccc(n2)COc2ccccc21
CI
0
Cc1ccc(S(=O)(=O)c2c(O)c3ccccc3n(C)c2=O)cc1
CI
0
CCOC(=O)C1(C(=O)OCC)C=C(c2ccccc2)N(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1=S
CI
0
OCC1OC(c2cccc3cc(O)c(O)cc23)CC1O
CI
0
C1OCN2c3nonc3N3COCN4c5nonc5N1C2C43
CI
0
Sc1ncc(-c2cncc(-c3cnc(S)nc3)n2)cn1
CI
0
Nc1nnc(-c2ccco2)c(-c2ccco2)n1
CI
0
COc1ccc(-n2c(SC(CN3CCOCC3)CN3CCCC3=O)nc3ccccc3c2=O)cc1.Cl
CI
0
CC(=O)c1c(O)cc(O)c(-c2c(C)cc(O)c3c2C(=O)c2cccc(O)c2C3=O)c1O
CI
0
COc1cc2cc(C(=O)N3CC(CCl)c4ccc(N5CCN[Cr]567([O+]=C(C)[CH-]C(C)=[O+]6)[O+]=C(C)[CH-]C(C)=[O+]7)cc43)[nH]c2c(OC)c1OC.[O-][Cl+3]([O-])([O-])[O-]
CI
0
COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(NC(=O)C(C)Nc3c([N+](=O)[O-])cc(C(=O)NCCN(C)C)cc3[N+](=O)[O-])c3ccccc43)[nH]c2c(OC)c1OC.Cl
CI
0
COc1ccc2[nH]c(S(=O)(=O)N3CC(CCl)c4ccc(N)cc43)cc2c1
CI
0
Cc1cccc2c(N)c3cccc(C(=O)NCC[N+]4(Cc5ccc([N+](=O)[O-])cc5)CCOCC4)c3nc12.Cl.[Cl-]
CI
0
COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(NC(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccccc43)[nH]c2c(OC)c1OC
CI
0
C=C1C(O)OC2OC3(C)CCC4C(C)CCC1C24OO3
CI
0
CC1=COC2OC3(C)CCC4C(C)CCC1C24O3
CI
0
CC1CCC2C(C)C(O)OC3OC4(C)CCC1C32O4
CI
0
CC1=COC2OC3(C)CCC4C(C)CCC1C24OO3
CI
0
Cl.O=C(OCCN1CCCCC1)c1cc2ccccc2n1-c1ccccc1
CI
0
Cl.O=C(OCCN1CCCC1)c1cc2ccccc2n1-c1ccccc1
CI
0
Cl.O=C(OCCN1CCCCC1)c1cc2ccccc2n1Cc1ccccc1
CI
0
Cl.O=C(OCCN1CCCC1)c1cc2ccccc2n1Cc1ccccc1
CI
0
Cl.O=C(OCCN1CCNCC1)c1cc2ccccc2[nH]1
CI
0
Cl.O=C(OCCN1CCCCC1)c1cc2ccccc2[nH]1
CI
0
Cl.O=C(OCCN1CCCC1)c1cc2ccccc2[nH]1
CI
0
C[Si](C)(C)C1=C2C(=O)c3ccccc3C(=O)C2=C([Si](C)(C)C)C2CCCCC12
CI
0
CC(C)(O)c1cc2c(cc1C(C)(C)O)-c1ccccc1-2
CI
0
Brc1c(C#CCC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc(C#CCC(c2ccccc2)(c2ccccc2)c2ccccc2)c1Br
CI
0
Brc1c(C#CCC2CCCCC2)ccc(C#CCC2CCCCC2)c1Br
CI
0
N#CCCN(CCC#N)c1ccc(C=C2N=C(c3ccccc3)N(c3ccccn3)C2=O)cc1
CI
0
Cc1c(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)N=C2c2ccccc2)c(=O)n(-c2ccccc2)n1C
CI
0
N#CCCN(CCC#N)c1ccc(C=C2N=C(c3ccccc3)N(NC(=O)c3ccncc3)C2=O)cc1
CI
0
OC1OC(c2ccc[nH]2)C(F)(F)C(F)(F)C1(F)F
CI
0
OC1OC(c2ccco2)C(F)(F)C(F)(F)C1(F)F
CI
0
CC(=S)NC1C(Oc2ccc3c(C)cc(=O)oc3c2)OC(CO)C(O)C1O
CI
0
CCOC(=O)c1c(C)nc2c3ccccc3c(C#N)c(C)n12
CI
0
[Cl-].c1cc2ccc3ccc[n+]4c3c2[n+](c1)[Co-4]412([n+]3cccc4ccc5ccc[n+]1c5c43)[n+]1cccc3ccc4ccc[n+]2c4c31
CI
0
O=C1C[N+]23CC(=O)[OH+][Zr]2456([OH+]1)([OH+]C(=O)C3)[OH+]C(=O)C[N+]4(CC(=O)[OH+]5)CC(=O)[OH+]6.[K+]
CI
0
O=C1OCCCC2OC(COCc3ccccc3)CC12
CI
0
O=C1CCCC2OC(COCc3ccccc3)CC12
CI
0
O=C(OCC1CC2C(=O)OCCCC2O1)c1ccccc1
CI
0
COCOCC1CCCN1CN1CCCC1COCOC
CI
0
O=C1C=CCC2OC(COC(=O)Cc3ccccc3)CC2O1
CI
0
O=C1CCCC2OC(COC(=O)c3ccccc3)CC2O1
CI
0
O=C(OCC1CC2C(=O)CCCC2O1)c1ccccc1
CI
0
CC1=CCC(CC(C#CCCCC2OCCO2)O[Si](C(C)C)(C(C)C)C(C)C)C(=O)CC1
CI
0
CC(NC(=O)C1CC1(C)COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cccc2ccccc12
CI
0
CC(NC(=O)C1CC1(C)CO)c1cccc2ccccc12
CI
0
CC12c3c4cc(NC(=O)C(=O)NCc5ccc(-c6ccccn6)nc5)cc3Oc3cc(NC(=O)C(=O)NCc5ccc(-c6ccccn6)nc5)cc(c31)OC1C=C(NC(=O)C(=O)NCc3ccc(-c5ccccn5)nc3)C=C(O4)C12
CI
0
Cc1ccc(S(=O)(=O)N(CCN)c2cc3c4c(c2)Oc2cccc5c2C4c2c(cccc2O3)O5)cc1
CI
0
Cc1ccc(S(=O)(=O)N(CCNC(=O)c2cccc(O)c2O)c2cc3c4c(c2)Oc2cccc5c2C4(C)c2c(cccc2O3)O5)cc1
CI
0
Cc1ccc(S(=O)(=O)N(CCN2C(=O)c3ccccc3C2=O)c2cc3c4c(c2)Oc2cc(N(CCN5C(=O)c6ccccc6C5=O)S(=O)(=O)c5ccc(C)cc5)cc5c2C4(C)c2c(cc(N(CCN4C(=O)c6ccccc6C4=O)S(=O)(=O)c4ccc(C)cc4)cc2O5)O3)cc1
CI
0
Cc1c2cccc-2c(OCCO)cc2c1[nH]c1ccccc12
CI
0
O=C1COc2cccnc2N1CCCCO
CI
0
O=C(NNC(=O)c1cc2ccccc2[nH]1)c1cc2ccccc2[nH]1
CI
0
O=C(NNC(=O)c1ccccc1O)c1cccs1
CI
0
O=C(NNC(=O)c1ccccc1O)c1ccco1
CI
0
O=C(NNC(=O)c1ccco1)c1ccco1
CI
0
S=C(NCCc1ccccn1)c1nc[nH]c1C(=S)NCCc1ccccn1
CI
0
Cn1c2c(c3ccccc31)CC(=O)N1CCCCC1C21OCCO1
CI
0
O=C1Cc2c([nH]c3ccccc23)C2(CC3CCCCN13)OCCO2
CI
0
COc1ccc2[nH]c3c(c2c1)CC(=S)N1CCCC(CC3=O)C1
CI
0
COc1ccc2[nH]c3c(c2c1)CC(=O)N1CCCC(C1)CC31OCCCO1
CI
0
Cn1c2c(c3ccccc31)CC(=O)N1CCCC(C1)CC21OCCO1
CI
0
COc1ccc2[nH]c(C(O)(Cc3cccnc3)Cc3cccnc3)cc2c1
CI
0
COc1cc2[nH]c(=O)[nH]c2c2c(C)c[nH]c12
CI
0
CN1CCCC1=C1C(=O)c2cccn2C1=O
CI
0
CCOC(=O)c1ccc2c(=O)n3c(C(=O)OCC)ccc3c(=O)n12
CI
0
CCOC(=O)C=C(C=CCOC1CCCCO1)c1ccccc1
CI
0
O=C(OC1=CCN(Br)C1=O)C1=C(O)C(=O)N(Br)C1
CI
0
CC(=O)c1cccn1C=C(OC(=O)OC(C)(C)C)c1ccc[nH]1
CI
0
COC1CCN(N(C)C)O1
CI
0
COC1(OC)CCN(Cc2ccccc2)C1=O
CI
0
CCOC(=O)c1ccc(C(=O)n2ccnc2)[nH]1
CI
0
CCOC(=O)c1cc(-c2ccn(C(C)=O)c2)c(-c2cc(C)co2)[nH]1
CM
1
CCOC(=O)c1cc2c3ccn(Cc4ccccc4)c3c3c(C)noc3c2[nH]1
CM
1
Cc1c(Cc2ccccc2)n(COCCCN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O
CI
0
Cc1cn(C2CC3C(COC(=O)N3O)O2)c(=O)[nH]c1=O
CM
1
Cc1cn(C2CC(O[Si](C)(C)C(C)(C)C)C(CN(OC(=O)Oc3ccccc3)C(=O)Oc3ccccc3)O2)c(=O)[nH]c1=O
CI
0
Cc1cn(C2CCN(c3ccccc3)O2)c(=O)[nH]c1=O
CI
0
Cc1ccc(S(=O)(=O)NCCN(CCNS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
CI
0
O=C(Nc1ccccc1)N(CCN(Cc1ccccc1)C(=O)Nc1ccccc1)CCN(Nc1ccccc1)C(=O)Nc1ccccc1
CI
0
O=C(Nc1ccccc1)N(CCCCN(Cc1ccccc1)C(=O)Nc1ccccc1)Cc1ccccc1
CI
0
COC(=O)C(Cc1ccccc1)NC(=O)N1CCCN(C(=O)NC(Cc2ccccc2)C(=O)OC)CCCN(C(=O)NC(Cc2ccccc2)C(=O)OC)CCC1
CI
0
COC(=O)C(Cc1ccccc1)NC(=O)N1CCN(C(=O)NC(Cc2ccccc2)C(=O)OC)CCN(C(=O)NC(Cc2ccccc2)C(=O)OC)CC1
CI
0
CCN(CCCN(CC)C(=O)NC(Cc1ccccc1)C(=O)NC)C(=O)NC(Cc1ccccc1)C(=O)NC
CI
0
N#CCCN(CCNc1ccccc1)C(=O)Nc1ccc(NC(=O)N(CCC#N)CCNc2ccccc2)cc1
CI
0
COC(=O)C(Cc1ccccc1)NC(=O)N(CCC#N)CCCCN(CCC#N)C(=O)NC(Cc1ccccc1)C(=O)OC
CI
0
N#CCCN(CCCCN(CCC#N)C(=O)Nc1ccccc1)C(=O)Nc1ccccc1
CI
0
COC(=O)C(Cc1ccccc1)NC(=O)NCCN(CCNC(=O)NC(Cc1ccccc1)C(=O)OC)C(=O)NC(Cc1ccccc1)C(=O)OC
CI
0
CC(NC(=O)Nc1cccc(C(=O)Nc2cc(C(C)(C)C)ccc2C(=O)O)n1)c1ccccc1
CI
0
N#CCCN(CCCN(C(=O)N(c1ccccc1)c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1
CI
0
CNC(=O)N(Cc1ccccc1)CC1CCCN1C(C)=O
CI
0
Clc1cc(Br)c2c3c(c(Br)cc(Cl)c13)C(Br)=C2Br
CI
0