Datasets:
HR-machine
/
HIV

Dataset card Data Studio Files
xet
 Community
smiles
stringlengths
4
580
activity
stringclasses
3 values
HIV_active
int64
0
1
CC(=O)C1=CC=CC1=NNc1ccccc1
CI
0
O=C1c2cccn2-c2ccccc2OC1(CC1CC1)c1ccccc1
CI
0
O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)NCc1ccccc1O2
CI
0
CC(=O)OC(c1nccn1Cc1ccccc1)C1OC(C)(C)OC1C1COC(C)(C)O1
CI
0
c1ccc(-c2nnc(-c3ccccn3)c3c2CC2CC4Cc5c(-c6ccccn6)nnc(-c6ccccn6)c5C4C32)nc1
CI
0
O=C(OCC1OC2OC(c3ccccc3)(n3ccc4c([N+](=O)[O-])ccnc43)OC2C1OC(=O)c1ccccc1)c1ccccc1
CI
0
Cc1n[nH]c(=O)n1Nc1ccccc1
CI
0
Cc1n[nH]c(=O)n1C1CC1
CI
0
CCOC(=O)NC(C(=O)OCC)(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1)C(F)(F)F
CI
0
CCc1cc2c(c3c1CCCC3)CC1(Cc3ccc(C(=O)OC)cc3C1)C2
CI
0
COC(=O)c1c2c(cc3c1CC1(C3)Cc3cc4c(c(C(C)=O)c3C1)CCC4)C=CC2
CI
0
O=C1c2c(ccc3c2CCCC3)CC1Cc1ccc2c(c1)CCCC2
CI
0
O=C1c2ccccc2CC12Cc1ccc3c(c1C2=O)CCCC3
CI
0
O=C1c2cc3c(cc2CC12Cc1cc4c(cc1C2=O)CCCC4)CCCC3
CI
0
O=C1CCc2cc3c(cc21)CC1(Cc2cc4c(cc2C1)CCCC4)C3
CI
0
O=C1CCCc2ccc3c(c21)CC1(Cc2cc4c(cc2C1)CCCC4)C3
CI
0
O=C1c2cc3c(cc2CC12Cc1cc4c(cc1C2=O)CCC4)CCC3
CI
0
C1=CC2=[S+][Mn+2]3([OH+]N2C=C1)[OH+]N1C=CC=CC1=[S+]3
CI
0
COc1cc2c3c(c1)SCCC(=O)N3CCN2
CI
0
COc1cc2c3c(c1)ncn3C(=O)CCS2
CI
0
CCOC1(C)Nc2cc(OC)cc3c2N1C(=O)CCS3
CI
0
COc1cc2c3c(c1)nnn3C(=O)CCS2
CI
0
COc1cc2c3c(c1)[nH]c(=S)n3C(=O)CCS2
CI
0
[N-]=[N+]=NCC1OCC(O)C(OCc2ccccc2)C1OCc1ccccc1
CI
0
c1cc2cc3c4c5c(cc6ccc7cc8cc9c%10c8c8c7c6c5c8c5c%10c(c1C9N1CCOCCOCCOCCOCCOCC1)c2c45)C3
CI
0
O=C1C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C([O-])C(=Cc2ccc(Cl)c(Cl)c2)C([O-])=C1[P+](c1ccccc1)(c1ccccc1)c1ccccc1
CI
0
O=C(O)CN(CCNC(=O)OCC1c2ccccc2-c2ccccc21)CCNC(=O)OCC1c2ccccc2-c2ccccc21
CI
0
O=C1C2=C(CCC2)C2OC1C1C(=O)OCC21
CI
0
O=S(=O)(Cc1nc2ccccc2s1)c1nc2ccccc2s1
CI
0
N#CC12CC3=C(N=C1NC1=C(CCc4ccccc41)C2)c1ccccc1CC3
CI
0
N#CC12CC=C(c3ccccc3)N=C1NC(c1ccccc1)=CC2
CI
0
CC[N+]1(CC)CCN[Co-4]123([O+]=C1C=CC=CC=C1[OH+]2)[O+]=C1C=CC=CC=C1[OH+]3.[O-][Cl+3]([O-])([O-])O
CI
0
ClCCN1CCN(CCCl)[Co-4]123([O+]=C1C=CC=CC=C1[OH+]2)[O+]=C1C=CC=CC=C1[OH+]3.[O-][Cl+3]([O-])([O-])O
CI
0
Cn1c(-c2ccccc2)c(CCNC(=O)C2CCC2)c2ccccc21
CI
0
O=C(NCCc1c(-c2ccccc2)[nH]c2ccccc12)C1CCCCC1
CI
0
O=C(NCCc1c[nH]c2ccccc12)C1CCCCC1
CI
0
O=C(NCCc1c[nH]c2ccccc12)C1CC1
CI
0
COc1ccc(C2=Nc3cc(C)c(C)cc3NC(c3ccccc3)C2)cc1
CI
0
O=C(CNC(c1ccccc1)(c1ccccc1)c1ccccc1)NC1CCCCC1NC(=O)CNC(c1ccccc1)(c1ccccc1)c1ccccc1
CI
0
c1ccc(C(NC2CCCCC2NCCNC2CCCCC2NC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
CI
0
CC(C)(C)OC(=O)NC1CCCCC1NC(=O)C(=O)NC1CCCCC1NC(=O)OC(C)(C)C
CI
0
O=C(NC1CCCCC1NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC1CCCCC1NC(c1ccccc1)(c1ccccc1)c1ccccc1
CI
0
Cl.NC1CCCCC1NCCNC1CCCCC1N
CI
0
O=C(O)CN(CC(=O)O)C1CCCCC1N1CC(=O)OC(=O)C1
CI
0
N#CCN1CCCN(CC#N)CCN(CC#N)CCCN(CC#N)CC1
CI
0
CC(=O)C1C(=O)C(C(C)=O)C2C3C=CC(C3)C12
CI
0
O=C1CSC(C=Cc2ccccc2)N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1
CI
0
O=C1CSC(C=Cc2ccccc2)N1c1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1
CI
0
CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cn2)CC(C)N1
CI
0
COC(=O)C=C1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(n2ccc(=O)[nH]c2=O)C1O[Si](C)(C)C(C)(C)C
CI
0
CC(=O)ON1CCC(n2cc(C)c(=O)[nH]c2=O)C1
CI
0
COc1ccc(OC)c2c1C=CC(Br)=CC2
CI
0
CSC1=NN=C(SC)NN1
CI
0
S=C1NNC(=S)NN1
CI
0
CN1CCN(CC(=O)Nc2cccc3ccccc23)CC1
CI
0
Cc1n[nH]c(=O)n1N=Cc1cccnc1
CI
0
CC(=O)OC1CN(OCC2OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)CC(OC(C)=O)C1OC(C)=O
CI
0
N=c1[nH]n2c(C(Br)Br)cc(C(Br)Br)nc2c1[N+](=O)[O-]
CI
0
CC(=O)OC1CC2C(OC(C)=O)C=C3CC(C)(C(=O)C(O)C(=C1C)C2(C)C)C(O)CC3OC(=O)C(O)C(c1ccccc1)N(C)C
CI
0
Cc1nn(-c2ccccc2)c2nc(S)cnc12
CI
0
Cl.N=C(N)c1ccc(C(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
CM
1
CC(C)(C)OC(=O)N1CCc2c(n(CC=Cc3ccccc3)[nH]c2=O)C1
CI
0
CC(C)(C)OC(=O)N1CCc2[nH][nH]c(=O)c2C1
CI
0
CC(=O)C(C)C(=O)N1C(=O)OCC12C1CCC(C1)C2(C)C
CI
0
CC(C)(C)C1NC(=O)CN1C(=O)OCc1ccccc1
CI
0
O=[N+]([O-])c1ccc2c(c1)c1nn2CCCCOc2nn(c3ccc([N+](=O)[O-])cc23)CCCCO1
CI
0
CCN(CC)c1nc(=O)c(C(=O)C(C)(C)C)c(C(C)(C)C)o1
CI
0
CC1=C2c3ccccc3N(S(=O)(=O)c3ccccc3)C2C(C(=O)N2C3CC4CCC3(CS2(=O)=O)C4(C)C)CC1
CM
1
CN1c2ccccc2C2=C(c3ccccc3)CCC(C(=O)N3C4CC5CCC4(CS3(=O)=O)C5(C)C)C21
CI
0
COc1cc(Br)cc2nc(-c3cccs3)oc12
CI
0
COCn1c(C)c(C)c2c(=O)oc(=O)[nH]c21
CI
0
Cc1sc2[nH]c(=O)oc(=O)c2c1C
CI
0
COCN1C(N)=C(C(=O)OC(C)(C)C)C2=CC(=O)C=CC21C
CI
0
CC(C)(C)OC(=O)C1=C(N)N(Cc2ccccc2)C2(C)C=CC(=O)C=C12
CI
0
O=C(CSCc1cc(S(=O)(=O)O)c2cccnc2c1O)Nc1ccc(C=Cc2ccc(NC(=O)CSCc3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH]
CI
0
COC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(O)OCC1OC(n2ccc(=N)[nH]c2=O)C(O)C1O
CI
0
COC(=O)C(Cc1ccccc1)NP(=O)(O)OCC1OC(n2ccc(=N)[nH]c2=O)C(O)C1O
CI
0
[O-]c1c2cc(-[n+]3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)cc1COC(c1ccccc1)C(c1ccccc1)OCc1cccc(n1)COC(c1ccccc1)C(c1ccccc1)OC2
CI
0
[O-]c1c2cc(-[n+]3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)cc1COC(c1ccccc1)C(c1ccccc1)OCCOCCOC(c1ccccc1)C(c1ccccc1)OC2
CI
0
O=C(NCCCCCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cc(-c2ccccc2)nc2ccccc12
CI
0
O=C(NCCCCCCCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cc(-c2ccccc2)nc2ccccc12
CI
0
Cl.O=C(NCCCN1CCN(CCCNC(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1)c1cc(-c2ccccc2)nc2ccccc12
CI
0
O=C(NCCCNCCCCNCCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cc(-c2ccccc2)nc2ccccc12
CI
0
Cl.O=C(NCCCNCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cc(-c2ccccc2)nc2ccccc12
CI
0
O=C(NCCNCCNCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cc(-c2ccccc2)nc2ccccc12
CI
0
O=C(NCCCCNCCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cc(-c2ccccc2)nc2ccccc12
CI
0
COc1ccc2[nH]cc(C3C4CCC(C4)C3NCc3cccc(CNC4C5CCC(C5)C4c4c[nH]c5ccc(OC)cc45)c3)c2c1
CI
0
COc1ccc(C=C2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2)cc1OC
CI
0
CC1(O)C2C(=NO)C3CC1(c1ccccc1)CC(C3=NO)C2c1ccccc1
CI
0
ON=C1CC2(N3CCOCC3)CCC1(c1ccccc1)CC2
CI
0
O=C1OC2C(I)C3C4CCC3C2C14
CI
0
Cn1c2c(c3ccccc31)CCN=C2C1CCCOC1=O
CI
0
CCN(c1ccccc1)c1nc(N)nc(NS(=O)(=O)c2cc(C)c(Cl)cc2S)n1
CM
1
CCC1C(C)C=CN1c1nc(N)nc(NS(=O)(=O)c2cc(C)c(Cl)cc2S)n1
CM
1
Cc1cc(S(=O)(=O)Nc2nc(N)nc(N3CCCCC3)n2)c(S)cc1Cl
CI
0
Cc1cc(S(=O)(=O)N=C(NN)NNc2cccc(C(F)(F)F)n2)c(S)cc1Cl
CI
0
Cc1cc(S(=O)(=O)NC(=NN)Nc2ccc(Cl)cc2)c(S)cc1Cl
CI
0
Cc1cc(S(=O)(=O)NC(=NN)NCCc2ccccc2)c(S)cc1Cl
CI
0
Cc1cc(S(=O)(=O)Nc2nc(=N)n(-c3cnc4ccccc4n3)[nH]2)c(S)cc1Cl
CI
0
Cc1cc(S(=O)(=O)Nc2nc(=N)n(-c3ccccc3)[nH]2)c(S)cc1Cl
CM
1