smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
C=CCc1ccccc1C1CC2(C(=O)OC)OC1C(C(=O)OC)=C2C(=O)OC | CM | 1 |
[N-]=[N+]=CC(=O)C1CCN(c2ccccc2)C1=O | CI | 0 |
CC1(CCCC2(C)CCNC2=O)OCCO1 | CI | 0 |
O=C(OC(=C(c1ccccc1)c1ccccc1)N1CCCC1=S)C(c1ccccc1)c1ccccc1 | CI | 0 |
CCOC(=O)C12CCC(c3c(C)cccc3C)(O1)C(C(=O)OC)=C2C(=O)OC | CI | 0 |
O=C(Nc1ccccc1F)c1c(O)nc2sccn2c1=O | CI | 0 |
O=C(Nc1nccs1)c1c(O)nc2sccn2c1=O | CI | 0 |
CCCCC(=O)c1c(O)nc2sccn2c1=O | CI | 0 |
CC1=Nc2nc(Cl)cn2C(=O)C1(Cl)Cl | CI | 0 |
O=c1cc(-c2ccccc2)[nH]c2nccn12 | CI | 0 |
Cc1cc(=O)n2ccnc2[nH]1 | CI | 0 |
O=c1c2c([nH]c3nccn13)CCCC2 | CI | 0 |
COc1cccc(NC(C)=C2CCOC2=O)c1 | CI | 0 |
O=C1COc2ccc([N+](=O)[O-])cc2C(=O)C1 | CI | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(OCC(=O)c3ccco3)OCC(=O)c3ccco3)O2)c(=O)[nH]c1=O | CA | 1 |
CCOC(=O)c1c2cccccc-2nc1Nc1ccccc1N1C=CC(C)C(C(=O)OC)=C1C(=O)OC | CI | 0 |
CCOC(=O)c1c2cccccc-2nc1Nc1cccc2c(C)ccnc12 | CI | 0 |
Cc1nc2cccc(F)c2c(=O)n1C1CCCCNC1=O | CI | 0 |
Cc1nc2cccc(F)c2c(=O)n1-c1nnc(C2CC2)s1 | CI | 0 |
O=C(C=CC(=O)NN=Cc1cc(S(=O)(=O)O)c2cccnc2c1O)NN=Cc1cc(S(=O)(=O)O)c2cccnc2c1O.[NaH] | CI | 0 |
O=C1OC(C(O)c2cccnc2)c2ccccc21 | CI | 0 |
CSc1ccc(C(=O)C(=O)c2ccc(SC)s2)s1 | CI | 0 |
CSc1ccc(C(=C=C=C(c2ccc(SC)s2)c2ccc(SC)s2)c2ccc(SC)s2)s1 | CI | 0 |
COc1cc(OC)c(CSCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(OC)c1 | CI | 0 |
OC(c1cc2ccccc2o1)c1cc2ccccc2s1 | CI | 0 |
OC(c1ccoc1)c1cc2ccccc2s1 | CI | 0 |
OC(c1cccs1)c1cc2ccccc2s1 | CI | 0 |
OC(c1ccsc1)c1cc2ccccc2s1 | CI | 0 |
c1ccc2c(c1)CCN2CCN1CCc2ccccc21 | CI | 0 |
CCCC(CCC)C1=[O+][Cu-4]234[O+]=C(C(CCC)CCC)[OH+][Cu-4]2([O+]=C(C(CCC)CCC)[OH+]3)([O+]=C(C(CCC)CCC)[OH+]4)[OH+]1 | CI | 0 |
CC(C)C1NC(=O)C2N=C(OC2C)C(C(C)C)NC(=O)C2N=C(OC2C)C(C(C)C)NC(=O)C2N=C(OC2C)C(C(C)C)NC(=O)C2N=C1OC2C | CI | 0 |
O=C(C=C(SC=C(c1ccccc1)N1CCn2c(C(=O)c3ccccc3)c(C(=O)c3ccccc3)c(C(=O)c3ccccc3)c21)C(=O)c1ccccc1)c1ccccc1 | CI | 0 |
COC(=O)C=C(SC=C(c1ccccc1)N1CCn2c(C(=O)c3ccccc3)c(C(=O)OC)c(C(=O)OC)c21)C(=O)OC | CI | 0 |
N=C(N)C1CN(CCCCCCCCCCN2CC(C(=N)N)C(=O)NC2=O)C(=O)NC1=O | CI | 0 |
CC1(C)CCCC2(C)C1CCC1(C)Oc3cc(O)c(O)cc3C(C#N)C12 | CI | 0 |
C1CCN(C2=[S+][Ru][SH+]2)CC1 | CI | 0 |
C1CCN(C2=[S+][Ru-2]3([S+]=C(N4CCCCC4)[SH+]3)[SH+]2)CC1 | CI | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCCCCCCCCCc3ccccc3)O2)c(=O)[nH]c1=O | CA | 1 |
CC(CCC(O)C(C)(C)O)C1C(O)CC2(C)C3CC(O)C4C(C)(C)C(OC5OC(CO)C(O)C(O)C5O)CCC45CC35CCC12C | CI | 0 |
S=C1C(CCCOCc2ccccc2)C2CCCC23CC2(CCN13)OCCS2 | CI | 0 |
CC(C)CC(=O)CC(C)C1(CCCOCc2ccccc2)C(=O)N2CCC3(CC24CCCC14)OCCO3 | CI | 0 |
N=C1NNC(=O)c2cccnc2N1 | CI | 0 |
O=C(CN1CCOCC1)NC1=NNC(=O)c2cccnc2N1 | CI | 0 |
C=CCC(SC)C1=C(C)C(=O)c2ccccc21 | CI | 0 |
C=CCC1(C2=C(C)C(=O)c3ccccc32)CCCS1 | CI | 0 |
C=C=C(CCC(=O)c1ccccc1)S(=O)(=O)c1ccccc1 | CI | 0 |
C=C=C(CC1CCCCC1=O)S(=O)(=O)c1ccccc1 | CI | 0 |
CC1(CCC2C=CCC2)CCCNC1=S | CM | 1 |
O=S(C=CC=CS(=O)(=O)c1ccccc1)c1ccccc1 | CI | 0 |
O=S(=O)(C=CC=CS(=O)(=O)c1ccccc1)c1ccccc1 | CI | 0 |
CC(C)CC(C#CCCOC(=O)c1ccccc1)OC(=O)c1ccccc1 | CI | 0 |
[N-]=[N+]=C(C(=O)OCC#CCOC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 | CI | 0 |
CCOC(=O)C(C(=O)c1ccccc1C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1 | CM | 1 |
COC(C)C12C3(c4ccccc4)[Co]1(C#[O+])(C#[O+])(C#[O+])[Co]32(C#[O+])(C#[O+])C#[O+] | CI | 0 |
O=C(Cc1ccc([N+](=O)[O-])cc1)OCC#CCOC(=O)Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CCc1cc2c(oc3cc(C)ccc32)c(=O)n1C | CI | 0 |
CCc1cc2c(oc3c4ccccc4ccc23)c(O)n1 | CI | 0 |
Cc1cc2cc3ccccc3cc2c(O)n1 | CI | 0 |
Cc1c(C(=O)O)c2cc3ccccc3cc2c(=O)n1C | CI | 0 |
CCc1cc2c(oc3cc(C)ccc32)c(O)n1 | CI | 0 |
CN1CNc2[nH]c(=N)n(C)c(=O)c2C1 | CI | 0 |
CCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)cn1C | CI | 0 |
CCOC(=O)c1cc(-n2nnc3ccccc32)cn1C | CI | 0 |
Cc1nn(-c2ccccc2)c2c1CC(=O)Nc1ccccc1-2 | CI | 0 |
O=C(NN=Cc1cc(S(=O)(=O)O)c2cccnc2c1O)C(=O)NN=Cc1cc(S(=O)(=O)O)c2cccnc2c1O.[NaH] | CI | 0 |
CC(=O)N(C(=O)CC(=O)NNCc1ccccc1Cl)c1ccc(Cl)cc1 | CI | 0 |
CC(NNC(=O)CC(=O)N(C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cc2ccccc2oc1=O | CI | 0 |
O=C(Nc1ccc(Br)cc1)c1c(-c2ccccc2)c2ccc(O)cc2oc1=O | CI | 0 |
Cc1ccc(CS(=O)(=O)CN=C2Sc3ccccc3NC2=CC(=O)c2ccc(Cl)cc2)cc1 | CI | 0 |
Cc1ccc(C(=O)C=C2Nc3ccccc3SC2=NCS(=O)(=O)c2ccc(C)cc2)cc1 | CI | 0 |
Cc1ccc(C(=O)Cc2nc3c(nc2O)c(C)nn3-c2ccccc2)c(C)c1 | CI | 0 |
Cc1ccc(S(=O)(=O)CN2C(=O)C(c3ccccc3)(c3ccccc3)C23OC(c2ccc(Cl)cc2)=CC3=O)cc1 | CI | 0 |
O=C(C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC12CC3CC(CC(C3)C1)C2)C(Br)C(=O)c1ccccc1 | CI | 0 |
Cc1ccc(C(=CC(=O)C(=O)NC23CC4CC(CC(C4)C2)C3)Sc2ccccc2)cc1 | CI | 0 |
Cc1cn(C2CC(S(=O)c3ccccc3)C(CO)O2)c(=O)[nH]c1=O | CI | 0 |
CNc1c2c(c3nc4ccccc4c4c3c1N=C4)NCCC2=O | CI | 0 |
Cl.Oc1c(CN2CCOCC2)ccc2cccnc12 | CI | 0 |
COC(=O)C1=C(C)C=C(N2CCOCC2)C(C(=O)OC)C1c1ccccc1 | CI | 0 |
Brc1c(OCc2ccccc2)ccc2ccccc12 | CI | 0 |
Brc1ccc(OCc2ccccc2)c2ccccc12 | CI | 0 |
CC1Cc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2C(C)N1Cc1ccccc1 | CI | 0 |
C[n+]1c(C=Cc2ccc3c(c2)OCO3)ccc2ccccc21.[I-] | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(O)(C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.N | CI | 0 |
[O-][n+]1cc(SCc2ccccc2)ncc1SCc1ccccc1 | CI | 0 |
COc1nc(N)c(N=O)c(OCc2ccccc2)n1 | CI | 0 |
CC(=O)OC1COC(Nc2nc(NCc3ccccc3)n(C)c(=O)c2N=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)OC1COC(Nc2[nH]c(=N)n(C)c(=O)c2N=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
COc1cc(OC)c2c(=O)c3ccccc3n3c(C(C)O)cc1c23 | CI | 0 |
O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(OCCN1CCCCCC1)C(c1ccsc1)C1CCCCC1 | CI | 0 |
Cl.O=C(NCCCN1CCCCCC1)C(c1ccccc1)C1CCCCC1 | CI | 0 |
O=C(NC1CC(=NO)c2c(Br)sc(Br)c21)C(F)(F)F | CI | 0 |
Cl.NC1c2c(Br)sc(N3CCCC3)c2C(=O)C1O | CI | 0 |
O=C1CC(NC(=O)C(F)(F)F)c2c(Br)sc(N3CCC(c4ccccc4)CC3)c21 | CI | 0 |
CC(C)C(NC(=O)Oc1ccccc1)C(=O)NC1c2c(Br)sc(Br)c2C(=O)C1O | CI | 0 |
O=C1CC(NC(=O)C(F)(F)F)c2c(Br)sc(N3CCNCC3)c21 | CI | 0 |
CC=CC=C1C=Cc2c(C(=O)OC)coc(=O)c21 | CI | 0 |
CCOC(=O)C12CC(C=COC)(O[Si](C)(C)C)C13c1cc(OC)c(OC)cc1CCN3C(=O)C2=O | CI | 0 |
CCC(C)(C)c1cc2c(O)c(c1)C1(CC(C)(C)c3ccc(O)c1c3)SS2 | CI | 0 |
c1ccc(C2C3=C(c4ccccc4CC3)N3c4cc5c(cc4=NC34CCCCC24)Nc2ccccc2N=5)cc1 | CI | 0 |
O=C1C=C2C(=NC34CCCCC3C(c3ccccc3)C3=C(c5ccccc5CC3)N24)c2ccccc21 | CM | 1 |
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