Datasets:
HR-machine
/
HIV

Dataset card Viewer Files Community
smiles
stringlengths
4
580
activity
stringclasses
3 values
HIV_active
int64
0
1
CCOC(=O)c1cn(CC)c2ccc3c(c2c1=O)S(=O)(=O)C=C3
CI
0
O=P(O)(CN1CCN(CP(=O)(O)c2ccccc2)CCN(CP(=O)(O)c2ccccc2)CC1)c1ccccc1
CI
0
Cc1nc(Nc2ccc(Cl)c(Cl)c2)sc1C(=O)C=Cc1ccc2c(c1)OCO2
CI
0
O=[N+]([O-])c1ccc2c(c1)C(=NN=C1c3cc([N+](=O)[O-])ccc3-c3c1cc([N+](=O)[O-])cc3[N+](=O)[O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2
CI
0
O=[N+]([O-])c1ccc2c(c1)C(=NN=C1c3ccccc3Cc3ccccc31)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2
CI
0
COCOC1C=CCCCCC(=O)C(C)C#CC1
CI
0
CCN1CC2(C)CCC(OCc3ccccc3)C34C5CC6CCC(O)(C(CC23)C14)C5C6OCc1ccccc1
CI
0
Cc1nn(C(=O)c2ccccc2O)c2c1C(c1ccc3ccccc3c1O)SC(=N)N2
CI
0
Cc1nn(C(=O)c2ccc(Cl)cc2)c2c1C(C=Cc1ccccc1)SC(=N)N2
CM
1
COc1ccc(CSc2ccccc2Cn2cccc2)cc1OC
CI
0
O=S(Cc1ccccc1)c1ccccc1Cn1cccc1
CI
0
Cc1ccc(SC(=O)N2C(=S)N=C(NC3CCCCC3)C23CCCCC3)cc1
CI
0
COc1ccc(OC)c2c1C=CC(C1(C)SCCS1)C2C(C)=O
CI
0
CCCCOCOc1ccccc1P1(=O)COc2ccccc2OC1
CI
0
CC1(O)C(=O)OC2CC(C3(O)CCC4C5CC6OC67C(O)C=CC(=O)C7(C)C5CCC43C)C1(C)C2
CI
0
CCCC(=O)N1CCN(c2ccc3c(c2)OC(C)O3)CC1.Cl
CI
0
Cl.O=C1c2ccccc2Sc2ccccc2N1CCN1CCN(c2ccc(F)cc2)CC1
CI
0
Cl.O=C1c2ccccc2Sc2ccccc2N1CCCN1CCN(c2ccc(F)cc2)CC1
CI
0
Cl.O=C1c2ccccc2Sc2ccccc2N1CCCCN1CCN(c2ccc(F)cc2)CC1
CI
0
Cl.O=C1c2ccccc2Sc2ccccc2N1CCCCCN1CCN(c2ccc(F)cc2)CC1
CI
0
Cl.O=C1c2ccccc2Sc2ccccc2N1CCCCCCN1CCN(c2ccc(F)cc2)CC1
CI
0
CC1(C)C2CCC1C(=O)C1(C=CC(=O)CC1)C2
CI
0
CC1(C)C2CCC(=O)C1C(OCc1ccccc1)C2
CI
0
CC(=O)OC1CC2CCC1(C)C2(C)C.CC(=O)OC1CC2CCC1(C)C2(C)C
CI
0
CC1(C)C2C=CC1(C)C1(CC2)OCCO1
CI
0
O=C(CCNC(=O)OCc1ccccc1)OCCCNC(=O)OCc1ccccc1
CI
0
O=C1OC2C=CCC1C2
CI
0
O=C1C=CC2CCC1C2
CI
0
Cc1ccc(SC2C(=O)C3CC(OCc4ccccc4)C2(C)C3(C)C)cc1
CI
0
Br.C[n+]1c(-c2ccc(C=NNc3ccnc(NN=Cc4ccc(-c5cn6ccsc6[n+]5C)cc4)n3)cc2)cn2ccsc21.[Br-]
CA
1
C[n+]1c(-c2ccc(C=NNC(=S)NN=Cc3ccc(-c4cn5ccsc5[n+]4C)cc3)cc2)cn2ccsc21.[Br-]
CI
0
C[n+]1c(-c2ccc(C=NNC(=O)C(=O)NN=Cc3ccc(-c4cn5ccsc5[n+]4C)cc3)cc2)cn2ccsc21.[Br-]
CM
1
C[n+]1c(-c2ccc(C=NNC(=N)NN=Cc3ccc(-c4cn5ccsc5[n+]4C)cc3)cc2)cn2ccsc21.Cl.[Cl-]
CM
1
C[n+]1c(-c2ccc(C=NNc3n[nH]c(=S)n3NN=Cc3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)cn2ccccc21.[Br-]
CM
1
C[n+]1c(-c2ccc(C=NNC(=O)C(=O)NN=Cc3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)cn2ccccc21.Cc1ccc(S(=O)(O)=[OH+])cc1
CI
0
C[n+]1c(-c2ccc(C=NN=Cc3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)cn2ccccc21.[Br-]
CI
0
Cn1c(-c2ccc(-c3cc(-c4cccs4)c(-c4cccs4)n3C)cc2)cc(-c2cccs2)c1-c1cccs1
CI
0
O=C(C=C(C(=O)c1cccs1)c1cccs1)c1ccc(C(=O)C=C(C(=O)c2cccs2)c2cccs2)cc1
CI
0
O=C(C=Cc1cccs1)c1ccc(C(=O)C=Cc2cccs2)cc1
CI
0
c1csc(-c2cc(-c3cccs3)c(-c3cccs3)s2)c1
CI
0
c1csc(-c2cc(-c3ccsc3)c(-c3ccsc3)s2)c1
CI
0
c1csc(-c2cc(-c3ccsc3)c(-c3cccs3)s2)c1
CI
0
Cn1c(-c2cccs2)cc(-c2ccsc2)c1-c1ccsc1
CI
0
Cn1c(-c2cccs2)cc(-c2ccsc2)c1-c1cccs1
CI
0
O=C(CC(C(=O)c1cccs1)c1cccs1)c1ccccc1Cl
CI
0
c1csc(-c2cc(-c3cccs3)c(-c3ccsc3)s2)c1
CI
0
O=C(CC(C(=O)c1cccs1)c1ccsc1)c1ccsc1
CI
0
O=C(CC(C(=O)c1ccsc1)c1ccsc1)c1ccsc1
CI
0
O=C(C=Cc1ccsc1)c1ccsc1
CI
0
O=C(CC(C(=O)c1ccsc1)c1cccs1)c1ccsc1
CI
0
O=C(C=Cc1cccs1)c1ccsc1
CI
0
O=C(CC(C(=O)c1cccs1)c1cccs1)c1ccsc1
CI
0
O=C(C=Cc1cccs1)c1ccc(Cl)s1
CI
0
Brc1ccc(-c2cc(-c3ccc4c(c3)OCO4)c(-c3cccs3)n2Cc2ccccc2)cc1
CI
0
O=C(CC(C(=O)c1ccc(F)cc1)c1ccsc1)c1cccs1
CI
0
COc1ccc(C(CC(=O)c2cccs2)C(=O)c2ccc3c(c2)OCO3)cc1
CI
0
COc1ccc(C(CC(=O)c2cccs2)C(=O)c2cccs2)cc1
CI
0
COc1ccc(C(CC(=O)c2ccccc2)C(=O)c2ccc3c(c2)OCO3)cc1
CI
0
O=C(C(=CC(=O)c1cccs1)c1ccsc1)c1ccc(Br)cc1
CI
0
O=C1OC(c2ccccc2)NC1=Cc1ccc2c(c1)OCO2
CI
0
O=C(NC1CCCCC1)C(=Cc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NC2CCCCC2)cc1)NC(=O)c1ccccc1
CI
0
O=C(NNc1cnnc(O)c1Cl)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1
CI
0
Cc1ccc(C=C2NC(=S)SC2=O)cc1
CI
0
O=[N+]([O-])c1ccc(C=c2sc3scc(-c4ccc([N+](=O)[O-])cc4)[n+]3c2=Cc2ccc([N+](=O)[O-])cc2)cc1.[Br-]
CI
0
O=C1NC(=O)C(=Cc2ccncc2)N1
CI
0
O=C1C(=Cc2ccc3c(c2)OCO3)Sc2scc(-c3ccc(O)c(O)c3)[n+]21.[ClH2+]
CI
0
O=C1Oc2ccccc2C(=O)C1=CNC(=S)NCCc1ccccc1
CI
0
O=C1C(=CNC(=S)c2ccccc2)C(=O)c2ccccc21
CI
0
O=C1Nc2ccccc2C(=O)C1=CNC(=S)NCc1ccccc1
CI
0
O=C1Nc2ccccc2C(=O)C1=CNC(=S)NCCc1ccccc1
CI
0
CC(=O)NC1=NC(=Cc2cc([N+](=O)[O-])ccc2O)CN1C
CI
0
CC1=CC(=O)C(=CNC(=S)c2ccccc2)C(=O)O1
CI
0
NC(=S)NNC1=NC(=O)C(=Cc2ccc3c(c2)OCO3)S1
CI
0
Cc1ccc(NC2=CC(=O)C(NO)c3ccccc32)cc1
CI
0
Cc1cccc(C)c1NC(=NC(=O)c1ccccc1C(=O)N=C(NNc1c([N+](=O)[O-])cccc1[N+](=O)[O-])Nc1c(C)cccc1C)NNc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
CI
0
CC1=C(C(=O)NNC(=O)Cc2ccccc2)CC(C(=O)NNC(=O)Cc2ccccc2)=C(C)N1
CI
0
Cc1ccc(S(=O)(=O)NNC(=O)c2cc(C(=O)NNS(=O)(=O)c3ccc(C)cc3)c(C)nc2C)cc1
CI
0
I.O=CSC(=Nc1ccc(Cl)cc1)NC(=O)COc1ccc(Cl)cc1
CI
0
COC(=O)c1cc(C(=O)OC)c(CC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)Nc2cccc(C(F)(F)F)c2)nc1CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)Nc1cccc(C(F)(F)F)c1
CI
0
Cc1[nH]c(=N)sc1C(=O)Nc1nnc[nH]1
CI
0
Cc1nc(C)c(C(=O)NNC(=O)c2ccccc2)cc1C(=O)NNC(=O)c1ccccc1
CI
0
O=C(NC(=S)Nc1ncc([N+](=O)[O-])s1)c1ccccc1C(=O)NC(=S)Nc1ncc([N+](=O)[O-])s1
CM
1
Cc1nc(C)c(C(=O)NNC(=O)Cc2ccccc2)cc1C(=O)NNC(=O)Cc1ccccc1
CI
0
Cc1nc(C)c(C(=O)NNC(=O)C[n+]2ccccc2)cc1C(=O)NNC(=O)C[n+]1ccccc1.[Cl-]
CI
0
O=C1C=C(Nc2cccnc2)c2ccccc2C1=NO
CM
1
CC1=C(C(=O)NCCc2ccccc2)CC(C(=O)NCCc2ccccc2)=C(C)N1
CI
0
CCOC(=O)Cc1csc(NN=C2C(=O)Nc3ccccc32)n1
CI
0
CC1=CC(=O)C(=CN2CCNC2=S)C(=O)O1
CI
0
O=C1Nc2ccccc2C(=O)C1=CNC(=S)NC1CCCCC1
CI
0
O=C1Oc2ccccc2C(=O)C1=CNC(=S)c1ccncc1
CI
0
CC1=CC(=O)C(=CN2C(=O)CNC2=S)C(=O)O1
CI
0
NS(=O)(=O)c1ccc(NC(=S)NC=C2C(=O)Nc3ccccc3C2=O)cc1
CI
0
CC1=CC(=O)C(=CNC(=S)NCCc2ccccc2)C(=O)O1
CI
0
CC1=CC(=O)C(=CN2C(=O)C(=Cc3cccnc3)NC2=S)C(=O)O1
CI
0
O=C1Oc2ccccc2C(=O)C1=CNC(=S)NCc1ccccc1
CI
0
Cc1ccc2c(c1)[nH]c(=S)n2C=C1C(=O)CC(C)(C)CC1=O
CI
0
O=c1sc(Nc2ccc3ccccc3c2Cl)nc2ccccc12
CI
0
COC(=O)C1(Cc2ccc3ccccc3c2)CCCCCCN1C(=O)c1ccccc1
CI
0
CC1(C)OCC(COCOP2(=O)Oc3ccc4ccccc4c3-c3c(ccc4ccccc34)O2)O1
CI
0
Oc1ccccc1C1[N+]2=Cc3ccccc3[OH+][Zr]23456([OH+]c2ccccc2C=[N+]13)[OH+]c1ccccc1C=[N+]4C(c1ccccc1O)[N+]5=Cc1ccccc1[OH+]6
CI
0