smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C(C=Cc1ccccc1)CC(=O)CCC(=O)Nc1ccc(Cl)cc1 | 0 |
CCc1ccccc1NC(=O)C(=O)C(C(=O)c1ccc(OC)cc1)c1ccc(OC)cc1 | 0 |
O=C(CCC(=O)Nc1cccc(C(F)(F)F)c1)CC(=O)c1ccc2ccccc2c1 | 0 |
CC(=O)CC(=O)CCCC(=O)Nc1ccc(Cl)cc1C | 0 |
Cc1cc(Cl)ccc1NC(=O)CCCC(=O)C1CCCC1=O | 0 |
CN(C)C(=S)NC(=S)Nc1ccc2ccccc2c1 | 0 |
CN(C)c1nc(=Nc2ccc3ccccc3c2)ss1.Cl | 0 |
COC(=O)c1sc(=NC(=S)N2CCCCC2)sc1C(=O)OC | 0 |
CN(C)C(=S)N=c1ssc(=NS(=O)(=O)c2ccccc2)n1N(C)C | 0 |
CN(c1ccccc1)c1nc(N2CCCC2)s[s+]1.[O-][Cl+3]([O-])([O-])O | 0 |
CN=c1ssc(=NC(=S)N(C)C)n1C1CCCCC1 | 0 |
CCOC(=O)CCc1c(C)c2c(OC)cc(OC)cc2oc1=O | 0 |
NC(=O)NNC(=O)NC12CC3CC(CC(C3)C1)C2 | 0 |
CN(C)NC(=S)NC12CC3CC(CC(C3)C1)C2 | 0 |
CCOC(=O)NNC(=O)NC12CC3CC(CC(C3)C1)C2 | 0 |
S=C(NN=Cc1ccco1)NC12CC3CC(CC(C3)C1)C2 | 0 |
CC(C)=NNC(=S)NC12CC3CC(CC(C3)C1)C2 | 0 |
S=C(NN=Cc1ccccc1)NC12CC3CC(CC(C3)C1)C2 | 0 |
CN(C)NC(=O)NC12CC3CC(CC(C3)C1)C2 | 0 |
N#Cc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | 0 |
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1CCl | 0 |
O=C(O)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | 0 |
CCCN(CCC)C(=O)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | 0 |
CC(C)OC(=O)Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | 0 |
CN(C)C(=O)Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | 0 |
NC(=O)Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | 0 |
CCCNC(=O)Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | 0 |
CC(=O)Oc1ccc2c(=O)c(C(C)=O)coc2c1 | 0 |
CCCCCCCCCCCc1noc2c1C(=O)C(O)CC2 | 0 |
Cc1noc2cccc(O)c12 | 0 |
CCCCCCCCCCCC(=O)C1=C(O)CCC(O)C1=O | 0 |
CCCCCCCCCCCCCC(=O)CC(=O)c1c(O)cccc1O | 0 |
CCCCCCCCCCC(=O)CC(=O)c1c(O)cccc1O | 0 |
NC(=O)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | 0 |
Br.N=c1nc(Nc2ccccc2)ss1 | 0 |
CN=C(N=c1ssc(=NC)n1C)N(C)C.[O-][Cl+3]([O-])([O-])O | 1 |
CN=C(NC)N(C)c1nc(N(C)C)s[s+]1.[O-][Cl+3]([O-])([O-])O | 0 |
CN(C)c1c([O-])c(=[N+](C)C)c1=O | 0 |
CN=C(SC)N(C)c1nc(N(C)C)s[s+]1.[O-][Cl+3]([O-])([O-])O | 0 |
CN=c1ssc(=NC(SC)=[N+](C)C)n1C.[O-][Cl+3]([O-])([O-])O | 0 |
CN(C)c1nc(N2CCOCC2)[s+]s1.[Br-] | 0 |
CCSc1nc(N2CCCC2)s[s+]1.[O-][Cl+3]([O-])([O-])O | 0 |
CN(C)C(=Nc1nc(N(C)C)s[s+]1)N(C)C.[Br-] | 0 |
CN(C)c1nc(N(C)C)sc(=O)n1 | 0 |
CN=c1ssc(=NC(=S)N(C)C)n1C | 0 |
S=c1nc(N2CCCCC2)ss1 | 0 |
CNC(=NC(=S)N(C)C)N(C)C | 0 |
CSC(=S)N(C)c1nc(N(C)C)s[s+]1.O=S(=O)([O-])F | 0 |
CCOC(=O)N=c1nc(N(C)C)ss1 | 0 |
Cc1nsc(=NC(=S)N(C)C)n1C | 0 |
CN(C)C(=O)NC(=S)N(C)C | 0 |
CN(C)C(=S)N=c1ssc(=S)n1C | 0 |
CN(C)C(=N)NC(=S)N(C)C | 0 |
CN(C)c1nc(=Nc2nnc[nH]2)ss1 | 0 |
CN(C)C(=NO)C(=NO)N(C)C | 0 |
CC(=O)ON=C(Cl)C(Cl)=NOC(C)=O | 0 |
C=C1C(C(=O)O)C1C(=O)O | 0 |
[N-]=[N+]=NC1CC(CO)OC1n1cnc2c(N)ncnc21 | 0 |
C1CCN(c2nsc(N3CCCCC3)n2)CC1 | 0 |
C1CCN(c2nc(N3CCCCC3)[s+]s2)CC1.[Br-] | 0 |
CN(C)c1nc(N(C)CCc2ccccn2)[s+]s1.I.[I-] | 0 |
CN(C)C(=S)N=c1ssc(=NS(=O)(=O)c2ccccc2)n1C | 0 |
CN(C)c1nc(N(C)Cc2ccccc2)[s+]s1.[Cl-] | 0 |
CN=c1ssc(=NC(=S)N(C)C)n1-c1ccccc1 | 0 |
CCCCn1c(=NC(=S)N(C)C)ssc1=NC(=S)N(C)C | 0 |
CN(C)C(=S)N=c1ssc(=Nc2ccccc2)n1C | 0 |
N=C(NC(=S)N1CCCCC1)N1CCCCC1 | 0 |
[O-][Cl+3]([O-])([O-])O.c1ccc(N=c2nc(N3CCOCC3)ss2)cc1 | 0 |
O=[N+]([O-])O.c1c(N2CCOCC2)s[s+]c1N1CCOCC1 | 0 |
CN(C)c1nc(N(C)C2CCCCC2)[s+]s1.[I-] | 0 |
CN(C)C(=S)N=c1ssc(=S)n1-c1ccccc1 | 0 |
CN(C)c1nc(N(C)c2ccccc2)[s+]s1.[I-] | 0 |
O=c1nc(N2CCCC2)nc(N2CCCC2)s1 | 0 |
CN(C)C1=NC2=S(SC(Nc3ccccc3)=N2)S1 | 0 |
CCOC(=O)NC(=N)SCc1ccccc1.Cl | 0 |
Br.CN(C)c1nc(=Nc2ccc3c(c2)OCO3)ss1 | 0 |
CN(C)C(=S)Nc1nnc(Nc2ccccc2)s1 | 0 |
CN(C)C(=S)N=c1ssc(=S)n1C1CCCCC1 | 0 |
Br.CCOC(CN=c1nc(N(C)C)ss1)OCC | 0 |
Br.CN(C)c1nc(=Nc2cccc(Cl)c2)ss1 | 0 |
CC1=CC(=C2N=C(N(C)C)SS2)C(C)=N1.[O-][Cl+3]([O-])([O-])O | 0 |
CN(C)C(=S)N=c1ssc(=S)n1Cc1ccco1 | 0 |
CN(C)C(=S)N=c1sn(C)c(=NC(=S)N(C)C)n1C | 0 |
CNC(=S)NC(=S)N(C)C | 0 |
CNC(=S)NC(=N)N(C)C | 0 |
CN(C)C(=N)NC(N)=S | 0 |
COc1ccc(OC)c(C(C)=NNC(N)=S)c1 | 0 |
C[N+](C)(C)CC1CCCC(C[N+](C)(C)C)C1=O.[I-] | 0 |
COc1nc(NC2OC(CO)C(O)C2O)cc(=O)n1C | 0 |
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O | 0 |
O=C1C=CC(=O)c2c(O)cccc21 | 0 |
COC1=CC2(c3ccccc3)C(=CC1=O)CCN2C(=O)c1ccccc1 | 0 |
O=C(CCC(=O)Nc1cccc(Cl)c1)CC(=O)c1ccc(F)cc1 | 0 |
O=C(CO)CC(=O)C(=O)Nc1cccc(C(F)(F)F)c1 | 0 |
O=C(CCC(=O)Nc1cccc(Cl)c1)CC(=O)c1ccc(Cl)cc1 | 0 |
N=C1NN(c2ccccc2)C(=O)C1C(=O)C(N)=O | 0 |
O=C(CCC(=O)Nc1ccc(Cl)cc1)CC(=O)c1ccc(F)cc1 | 0 |
COc1ccc(C(=O)C(C(=O)C(=O)NCCCNC(=O)C(=O)C(C(=O)c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 | 0 |
N#CC(C(=O)CCCC(=O)Nc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 | 0 |
CC(=O)CC(=O)CCCC(=O)Nc1ccc(Cl)cc1Cl | 0 |
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