smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(=O)N1CC(C)(C)c2c(C)c(O)c(C)c(C)c21 | 0 |
Cc1c(O)c(C)c2c(C)cn(C(=O)C(C)(C)C)c2c1C | 0 |
CCCCCCCCCCCCSCC12c3ccccc3C(c3ccccc31)C(C(=O)O)C2C(=O)O | 0 |
CC(NC(=O)C(Cc1ccc(OC(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)NC(=O)OCc1ccccc1 | 0 |
CCOC(=O)C(CCSC)(CCSC)C(=O)OCC | 0 |
CC(NC(=O)C(Cc1ccc(OC(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NN | 0 |
CC(C)CC1C(=O)OC(C)(C)OC1=O | 0 |
COC(=O)C1(NC(=O)C(CC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)CCCCCC1 | 0 |
COC(=O)C1(NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1 | 0 |
COC(=O)C1(NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1C | 0 |
COC(=O)C1(NC(=O)C(N)CC(=O)O)CC1(C)C | 0 |
COC(=O)C1(NC(=O)C(N)CC(=O)O)C(C)C1C | 0 |
CC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C | 0 |
CC1(C)OC(=O)C(C)(C)OC1=O | 0 |
COC(=O)C1CCC(=O)NCCCCC(NC(=O)OCc2ccccc2)C(=O)N1 | 0 |
CNC(=O)C1CCCCNC(=O)CCC(NC(=O)OCc2ccccc2)C(=O)N1 | 0 |
COC(=O)C1CCCCNC(=O)CCC(NC(=O)OCc2ccccc2)C(=O)N1 | 0 |
COC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C | 0 |
CN1N=C(c2ccncc2)OC1c1ccccc1F | 0 |
CN1N=C(c2ccncc2)OC1c1cccc(F)c1 | 0 |
CN1N=C(c2ccncc2)OC1c1cccc(C(F)(F)F)c1 | 0 |
CN1N=C(c2ccncc2)OC1c1ccc(C(F)(F)F)cc1 | 0 |
CN1N=C(c2ccncc2)OC1c1ccc(Cl)cc1Cl | 0 |
CN1N=C(c2ccncc2)OC1c1ccc(Cl)c(Cl)c1 | 0 |
COc1ccc(C2OC(c3ccncc3)=NN2C)cc1OC | 0 |
COc1ccc(C2OC(c3ccncc3)=NN2C)cc1F | 0 |
CC12CCC3C(CCC4CC(CC=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC43C)C1CCC2CC=C(c1cc(Cl)c(O)c(C(=O)O)c1)c1cc(Cl)c(O)c(C(=O)O)c1.N | 1 |
CCCCCCCCCCCCCCCCOP(=O)(O)OCCC=C(c1cc(Cl)c(O)c(C(=O)O)c1)c1cc(Cl)c(O)c(C(=O)O)c1.N | 0 |
CCOC(=O)c1nc(SC)sc1NC(=O)c1ccc(OC)cc1 | 1 |
COC(=O)Cc1c2c3n(c(=O)c1-n1[nH]c(=O)n(-c4ccc(Cl)cc4)c1=O)CCN3CCC2 | 0 |
CSC(SC)=C(C(=O)c1ccc(Cl)cc1)n1c(=O)sc2cc(Br)ccc21 | 0 |
CSc1cc(Br)ccc1-n1c(C(=O)c2ccccc2)c(SC)n(-c2ccccc2)c1=O | 0 |
C(#Cc1ccccc1)SC1=C(c2ccccc2)SC(=C(SC#Cc2ccccc2)c2ccccc2)S1 | 0 |
C#CCC(O)c1ccc(OC)c(OCc2ccccc2)c1 | 0 |
CC1SCc2nc3ccccc3n21 | 0 |
CC1(C)SCc2nc3ccccc3n21 | 0 |
CCC1(CC)SCc2nc3ccccc3n21 | 0 |
CC(C)C1SCc2nc3ccccc3n21 | 0 |
Cc1ccc(C2SCc3nc4ccccc4n32)cc1 | 0 |
Cc1ccc2c(c1)nc1n2C(c2c(F)cccc2F)SC1 | 0 |
Cc1cc2nc3n(c2cc1C)C(c1c(F)cccc1F)SC3 | 1 |
CSC1=C(c2ccc(Cl)cc2)SC(N2CCCCC2)N1c1ccc([N+](=O)[O-])cc1 | 0 |
O=C(CSc1nc(O)c2cn[nH]c2n1)c1ccc(Cl)cc1 | 0 |
Cc1csc2nc3[nH]ncc3c(=O)n12 | 0 |
O=c1c2cn[nH]c2nc2scc(-c3ccc(Cl)cc3)n12 | 0 |
S=c1c2cn[nH]c2nc2scc(-c3ccc(Cl)cc3)n12 | 0 |
Cc1csc2nc3c(cnn3C)c(=S)n12 | 0 |
COc1cc2c(c([N+](=O)[O-])c1)NC(=O)C(C)S2 | 0 |
COc1cc2c(c([N+](=O)[O-])c1)NC(=O)C(c1ccccc1)S2 | 0 |
COc1cc(N)c2c(c1)SC(C)C(=O)N2 | 0 |
COc1cc2c3c(c1)nc(C)n3C(=O)C(C)S2 | 0 |
COc1cc2c3c(c1)[nH]c(=S)n3C(=O)C(C)S2 | 0 |
COc1cc2c3c(c1)SC(C)C(=O)N3CCN2 | 0 |
O=C1CC(c2ccsc2)NC(=O)N1CCCl | 0 |
O=C1CC(c2ccoc2)NC(=O)N1CCCl | 0 |
O=C1CC(c2ccco2)NC(=O)N1CCCl | 0 |
O=C1CC(c2ccccc2)NC(=O)N1CCN1CCOCC1 | 0 |
O=C1CC(c2ccc(Cl)cc2)NC(=O)N1CCCl | 0 |
O=C1CC(c2ccc(Cl)cc2)NC(=O)N1CCN1CCCC1 | 0 |
CC1OC(C(C)(C)C)OC(=O)C1C(OC(=O)c1ccccc1)c1cccc2ccccc12 | 0 |
CN(C)CCNc1ccc2ncnc3c2c1C(=O)c1ccccc1-3 | 0 |
CC[n+]1[b-](C(C)(C)C)n(N=C(C)C(C)(C)C)[b-](C(C)(C)C)[n+]1CC | 0 |
CC[n+]1[b-](C(C)(C)C)n(N=CC(C)(C)C)[b-](C(C)(C)C)[n+]1CC | 0 |
Cn1cc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21 | 0 |
O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1coc2cc(F)ccc2c1=O | 0 |
O=c1c(S(=O)(=O)Oc2ccccc2)coc2cc(F)ccc12 | 0 |
COC(=O)Cc1cccc2c(=O)c(S(=O)(=O)NC(=O)Nc3ccc(Cl)cc3)c(-c3ccccc3)oc12 | 0 |
COC(=O)CNC(=O)Nc1cc(N2C(=O)ON3C2C(C)(C)N(O)C3(C)C)ccc1C | 0 |
CN1CC(c2ccccc2)=CC2=C1C=CC(=N)C2=NN | 0 |
CC(=O)C=C(C=NO)c1ccccc1 | 0 |
CC(CC(O)(C=NO)c1ccccc1)=NO | 0 |
CC1=CC(O)(c2ccccc2)C(N2CCOCC2)N1O | 0 |
CC1(N2CCOCC2)CC2C(=NO)CCCC2=[N+]1[O-] | 0 |
[O-][N+]1=C2CCCC(=NO)C2(O)C2CCCCC21N1CCOCC1 | 0 |
CC1=NOC2(C1)C(=NO)CCCC2=NO | 0 |
Cc1cc2c(nn1)CCc1c-2no[n+]1[O-] | 0 |
Oc1c(N2CCOCC2)cc(-c2cc(N3CCOCC3)c(O)c3ccccc23)c2ccccc12 | 1 |
CC1(C)[N+]([O-])=[N+]([O-])C1(C)Br | 0 |
CCCS(=O)OC1C(C2COC(C)(C)O2)OC2OC(C)(C)OC21 | 0 |
OCC1N=C(c2cccs2)OC1c1ccccc1 | 0 |
c1ccc(CC2COC(c3cccs3)=N2)cc1 | 0 |
O=C(NC(=Cc1ccc(Cl)cc1)c1nc2ccccc2c(=O)n1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 | 0 |
Cl.c1ccc2c(CN3CCC(C4CCN(Cc5cccc6ccccc56)CC4)CC3)cccc2c1 | 0 |
C(=NCCCN1CCN(CCCN=Cc2cccc3ccccc23)CC1)c1cccc2ccccc12 | 0 |
Cl.N=c1c2ccccc2nc2oc3ccc(Cl)cc3n12 | 0 |
Cl.N=c1c2ccccc2nc2oc3cc([N+](=O)[O-])ccc3n12 | 0 |
Cc1cc(=O)oc2c3c(ccc12)OC(c1ccc(Br)cc1)CC3=O | 0 |
NC(Cc1ccc(B(O)O)cc1)C(=O)NC(CO)CO | 0 |
Nc1ncnc2c1ncn2C1OC(C(O)CO)C(O)C1O | 0 |
Oc1ccc(Oc2cc3c4nc(nc5nc(nc6nc(nc7nc(n4)c4cc(Oc8ccc(O)cc8)c(Oc8ccc(O)cc8)cc74)c4cc(Oc7ccc(O)cc7)c(Oc7ccc(O)cc7)cc64)c4cc(Oc6ccc(O)cc6)c(Oc6ccc(O)cc6)cc54)c3cc2Oc2ccc(O)cc2)cc1 | 0 |
Cl.O=C1NCCCNCCCNCCCNC(=O)c2cccc1n2 | 0 |
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)OC2CCC3CC=CC32)cc1 | 0 |
O=C(CN(C(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OC12CC3CC(CC(C3)C1)C2)Oc1ccc([N+](=O)[O-])cc1 | 0 |
CC(=O)OCC1OC=CC(OC(C)=O)C1OC1OC(COC(C)=O)C2OC(C)(C)OC2C1OC(C)=O | 0 |
OCC(O)C1OC2CC1Nc1ccccc1N2 | 0 |
OC1COC2CC(Nc3ccccn3)OC12 | 0 |
COC(=O)C(O)C1(C(=O)OC)C2CCCCCCC(O)C1OC2OC | 0 |
Cc1cc(C2CC(O)C(CO)O2)c(F)cc1F | 0 |
Cc1cc(C)c(C2CC(O)C(CO)O2)cc1C | 0 |
CCN(CCCl)c1cc(CN(C)C)cc(NC(=O)c2ccc(C(=O)Nc3cc(CN(C)C)cc(N(CC)CCCl)c3)cc2)c1.Cl | 0 |
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