smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CSc1c(C(N)=O)c2c(N)ncnc2n1C1OC(CO)C(O)C1O | CI | 0 |
NC(=O)c1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12 | CI | 0 |
NNc1c(C(N)=O)c2c(N)ncnc2n1C1OC(CO)C(O)C1O | CI | 0 |
Cc1cc2nc(-c3ccccn3)c(-c3ccccn3)nc2cc1C | CI | 0 |
c1ccc(-c2nc3ccccc3nc2-c2ccccn2)nc1 | CI | 0 |
O=[N+]([O-])c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 | CI | 0 |
Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 | CI | 0 |
CC(=O)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 | CI | 0 |
O=C(O)c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 | CI | 0 |
COc1ccc(C2=CC(=Cc3ccc(O)cc3O)C(=O)O2)cc1 | CI | 0 |
N#CCCN(CCC#N)c1ccc(C=C2C=C(c3ccccc3)OC2=O)cc1 | CI | 0 |
Cc1ccc(C2=CC(=Cc3ccc(N(CCC#N)CCC#N)cc3)C(=O)O2)cc1 | CI | 0 |
Cc1ccc(C2=CC(=Cc3ccc(N(CCC#N)CCC#N)cc3)C(=O)O2)cc1C | CI | 0 |
Cc1ccc(C)c(C2=CC(=Cc3ccc(N(CCC#N)CCC#N)cc3)C(=O)O2)c1 | CI | 0 |
COc1ccc(C2=CC(=Cc3ccc(N(CCC#N)CCC#N)cc3)C(=O)O2)cc1 | CI | 0 |
Cc1c2ccccc2n[c-](CSc2ccccc2)[n+]1=O | CA | 1 |
Cc1c2ccccc2n[c-](CSc2ccccc2N)[n+]1=O | CM | 1 |
Cc1c2ccccc2n[c-](CSc2ccc(Cl)cc2)[n+]1=O | CM | 1 |
Cc1ccccc1SC[c-]1nc2ccccc2c(C)[n+]1=O | CA | 1 |
Cc1cccc(SC[c-]2nc3ccccc3c(C)[n+]2=O)c1 | CM | 1 |
Cc1ccc(SC[c-]2nc3ccccc3c(C)[n+]2=O)cc1 | CM | 1 |
COc1ccc(OC)c(N=Nc2c(O)nc3ccccc3c2O)c1 | CM | 1 |
O=S(=O)(O)c1ccc(N=Nc2c(O)nc3ccccc3c2O)cc1 | CI | 0 |
NC(=O)c1ccc(N=Nc2c(O)nc3ccccc3c2O)cc1 | CI | 0 |
CN(C)C(=O)c1ccc(N=Nc2c(O)nc3ccccc3c2O)cc1 | CI | 0 |
Cc1ccc(N=Nc2c(O)nc3ccccc3c2O)c(S(=O)(=O)N(C)C)c1 | CI | 0 |
Oc1nc2ccccc2c(O)c1N=Nc1cccc(C(F)(F)F)c1 | CI | 0 |
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O | CI | 0 |
O=S1(=O)NCNc2cc(C(F)(F)F)ccc21 | CI | 0 |
NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O | CI | 0 |
CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O | CI | 0 |
COC(=O)CC1(C(=O)OC)Nc2cc(Cl)c(Cl)cc2S(=O)(=O)N1O | CI | 0 |
C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1C | CI | 0 |
O=S(=O)(O)c1cc(N=Nc2cc(S(=O)(=O)O)c3ccccc3c2O)ccc1C=Cc1ccc(N=Nc2cc(S(=O)(=O)O)c3ccccc3c2O)cc1S(=O)(=O)O | CA | 1 |
Nc1c(N=Nc2ccc(C=Cc3ccc(N=Nc4cc(S(=O)(=O)O)c5cccc(S(=O)(=O)O)c5c4N)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c12.[NaH] | CA | 1 |
Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(N=Nc3ccc(C=Cc4ccc(N=Nc5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c6c5O)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)c(O)c12.[NaH] | CA | 1 |
O=S(=O)(O)c1cc(N=Nc2cc(S(=O)(=O)O)c3ccccc3c2O)ccc1C=Cc1ccc(N=Nc2cc(S(=O)(=O)O)c3ccccc3c2O)cc1S(=O)(=O)O.[NaH] | CA | 1 |
Nc1c(N=Nc2ccc(C=Cc3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc(S(=O)(=O)O)c2ccccc12.[NaH] | CM | 1 |
Nc1c(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc5cc(S(=O)(=O)O)ccc5c4N)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)ccc2cc(S(=O)(=O)O)ccc12.[NaH] | CM | 1 |
CCC1(c2ccccc2)NC(=O)N(C)C1=O | CI | 0 |
O=CC1(c2ccccc2)NC(=O)NC1=O | CI | 0 |
COc1ccc(C2(C(OC)OC)NC(=O)N(C)C2=O)cc1 | CI | 0 |
CC1(c2cc(Cl)c(Cl)cc2Cl)NC(=O)NC1=O | CI | 0 |
CC(C)(C)c1cc(C2NC(=O)NC2=O)cc(C(C)(C)C)c1O | CI | 0 |
CCOC(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O | CI | 0 |
Cc1cc(=O)oc(C)c1C(=O)O | CI | 0 |
Cc1cc(O)oc(=O)c1 | CI | 0 |
CC(=O)c1c(O)cc(C)oc1=O | CI | 0 |
CCCCCCCCCCCC(=O)c1c(O)cc(C)oc1=O | CI | 0 |
CCOC(=O)C(O)=Cc1cc(OC)cc(=O)o1 | CI | 0 |
CCN(CC)C(=O)c1c(Cl)cc(N(CC)CC)oc1=O | CI | 0 |
COc1ccccc1C=Cc1ccc2ccccc2n1 | CI | 0 |
COc1ccc(C=Cc2ccc3ccccc3n2)cc1OC | CI | 0 |
COc1cc(C=Cc2ccc3ccccc3n2)cc(OC)c1OC | CI | 0 |
COc1ccc(OC)c(C=Cc2ccc3ccccc3n2)c1 | CI | 0 |
COc1ccc(C=Cc2ccc3ccccc3n2)c(OC)c1 | CI | 0 |
CCN(CC)CCCC(C)Nc1cc(C=Cc2ccc(Cl)cc2)nc2cc(N(C)C)ccc12 | CI | 0 |
CC1(C)C(=NO)C(C)(C)C1=NO | CI | 0 |
CC(C)(C)NN=C1C(C)(C)C(=NNC(C)(C)C)C1(C)C | CI | 0 |
CC1(C)C(=NNC(=N)N)C(C)(C)C1=NNC(=N)N | CI | 0 |
CC1(C)C(=NNC(=O)C[N+](C)(C)C)C(C)(C)C1=NNC(=O)C[N+](C)(C)C.[Cl-] | CI | 0 |
COC(=O)NN=C1C(C)(C)C(=NNC(=O)OC)C1(C)C | CI | 0 |
CC1(C)C(=NNC(=S)NN)C(C)(C)C1=NNC(=S)NN | CI | 0 |
OC(c1ccccn1)c1c(Cl)cccc1Cl | CI | 0 |
OC(C(c1ccccc1)c1ccccn1)(C(F)(F)F)C(F)(F)F | CI | 0 |
N#CC(c1ccc(Cl)cc1)c1cccc(Cl)n1 | CI | 0 |
N#Cc1ccc(Cc2ccccn2)cc1Cl | CI | 0 |
CC(C)(C)c1ccc(O)c(C(O)c2ccccn2)c1 | CI | 0 |
Cc1cccc(C(O)c2ccccn2)c1O | CI | 0 |
N=C1NCCS1 | CI | 0 |
CC(=O)N1C(=N)SCC1C(N)=O | CI | 0 |
CCOC(=O)C1CSC(=N)N1C(C)=O | CI | 0 |
CCOC(=O)CN1CCSC1=NC#N | CI | 0 |
COC(=O)CN1CCSC1=NC#N | CI | 0 |
O=C(N=C1SCCN1C(=O)C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F | CI | 0 |
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | CI | 0 |
CC[N+](C)(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | CI | 0 |
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1.O=S(=O)(O)O | CI | 0 |
Cc1cc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc([N+](C)(C)C)cc2)ccc1N(C)C | CI | 0 |
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1 | CI | 0 |
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)[O-])cc1.[NaH] | CI | 0 |
O=C1NC2NC(=O)NC2N1 | CI | 0 |
O=C1N(CO)C2C(N1CO)N(CO)C(=O)N2CO | CI | 0 |
O=C1NC2C(NC(=O)N2Cl)N1Cl | CI | 0 |
O=C1N(Cl)C2C(N1Cl)N(Cl)C(=O)N2Cl | CI | 0 |
CC(C)N1C(=O)N(Cl)C2C1N(Cl)C(=O)N2Cl | CI | 0 |
CC(=O)C(C)C(=O)N1C(=O)N(C)C2(C)N(C)C(=O)NC12C | CI | 0 |
CC(C)(O)O.CC1(O)C(O)C(O)C1(O)CO | CI | 0 |
CCCCCCOC(=O)CC1CC(C(C)=O)C1(C)C | CI | 0 |
COC1CC(Br)(C#N)C1 | CI | 0 |
OCC1(CO)CCC1(CO)CO | CI | 0 |
CCS(=O)(=O)C1(C#N)CCC1(C#N)S(=O)(=O)CC | CI | 0 |
CC(NC(=O)C(N)CC(=O)O)NC(=O)C1CCC1 | CI | 0 |
CCCCCCCC[N+]12CN3CN(CN(C3)C1)C2 | CI | 0 |
CC[N+]12CN3CN(CN(C3)C1)C2 | CI | 0 |
ClCC=CC[N+]12CN3CN(CN(C3)C1)C2 | CI | 0 |
BrC=C(Br)C[N+]12CN3CN(CN(C3)C1)C2 | CI | 0 |
ClC=CC[N+]12CN3CN(CN(C3)C1)C2 | CI | 0 |
C=C(Br)C[N+]12CN3CN(CN(C3)C1)C2.[Br-] | CI | 0 |
Cl.NCCCCCCn1c(-c2ccc(Br)cc2)csc1=Nc1ccccc1 | CI | 0 |
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