smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1cc(N)c2[nH]c3c(C)ccc(C)c3c2c1 | 0 |
CCCC(O)c1ccc2[nH]c3c(C)cc([N+](=O)[O-])c(C)c3c2c1 | 0 |
O=[N+]([O-])c1cc2c(cc1O)[nH]c1cccc([N+](=O)[O-])c12 | 0 |
CCCCCC(=O)c1ccc2[nH]c3c(C)cc([N+](=O)[O-])c(C)c3c2c1 | 0 |
Cc1cc([N+](=O)[O-])c(C)c2c1[nH]c1ccc(C(CCC3CCCC3)=NN)cc12 | 0 |
CCC(=NO)c1ccc2[nH]c3c(C)cc([N+](=O)[O-])c(C)c3c2c1 | 0 |
CC(=NN)c1ccc2[nH]c3c(C)cc([N+](=O)[O-])c(C)c3c2c1 | 0 |
CCCc1nc(SCCCCCCCCSc2nc(CCC)c(-c3ccc(F)cc3)[nH]2)[nH]c1-c1ccc(F)cc1.CS(=O)(=O)O | 0 |
Cl.N=C(N)SCc1cn2ccccc2n1 | 0 |
Cl.N=C(N)SCCc1cn2ccccc2n1 | 0 |
CS(=O)(=O)O.Cc1nc2c(C)c3c([nH]c4ccc(Cl)cc43)c(C)c2c(O)c1C | 0 |
CC(C)N1CCC2(CC1)NNc1ncccc1-n1cccc12.Cl | 0 |
Br.c1cnc2c(c1)-n1cccc1C1(CCSCC1)NN2 | 0 |
Br.c1cnc2c(c1)-n1cccc1C1(CCCCC1)NN2 | 0 |
c1cnc2c(c1)-n1cccc1C1(CCSC1)NN2 | 0 |
Cc1cc(N)c(C)c2c1[nH]c1ccc(O)cc12 | 0 |
CCOC(=O)Oc1ccc2[nH]c3c(C)cc(N)c(C)c3c2c1 | 0 |
Cc1cc([N+](=O)[O-])c(C)c2c1[nH]c1ccc(Cl)cc12 | 0 |
Cc1cc([N+](=O)[O-])c(C)c2c1[nH]c1ccc(O)cc12 | 0 |
COC(=O)N1CCc2c(O)nc(N(C)CCO)nc2C1 | 0 |
CN(CCO)c1nc(O)c2c(n1)CCC2 | 0 |
CN(CCO)c1nc(O)c2c(n1)CCNC2 | 0 |
CN(CCO)c1nc(=O)c2c(n1C1OC(CO)C(O)C(O)C1O)CCCC2 | 0 |
CN(CCO)c1nc(N)cc(O)n1 | 0 |
O=C(O)c1ccc(C2=Cc3cc(Cl)ccc3OC2)cc1 | 0 |
O=C(O)c1ccc(C2COc3ccc(Cl)cc3C2)cc1 | 0 |
Br.O=C(O)CCCCCOc1cccnc1C=NNC1=NCCN1 | 0 |
Br.C(COc1cccnc1)=NNC1=NCCN1 | 0 |
Br.CC(C=Cc1ncccc1OCCCCCC(=O)O)=NNC1=NCCN1 | 0 |
Br.CCCCCC(C=Cc1ncccc1OCCCCCC(=O)O)=NNC1=NCCN1 | 0 |
NC1=c2[nH]c(-c3ccc([N+](=O)[O-])o3)nc2=NS(=O)(O)=N1 | 0 |
NC1=c2[nH]c(-c3cccs3)nc2=NS(=O)(O)=N1 | 0 |
NC1=c2[nH]c(-c3ccc(Cl)cc3)nc2=NS(=O)(O)=N1 | 0 |
NC1=c2[nH]c(-c3ccc([N+](=O)[O-])cc3)nc2=NS(=O)(O)=N1 | 0 |
COc1ccc(-c2nc3c(nc2-c2ccc(OC)cc2)N(C)S(=O)(=O)NC3=N)cc1 | 0 |
O=C1CC(=O)N(CCc2ccccc2)S(=O)(=O)N1CCc1ccccc1 | 0 |
CC(=O)N(C(C)=O)C1=C2c3ccccc3N(S(=O)(=O)c3ccccc3)C2n2c(=O)n(-c3ccccc3)c(=O)n2C1 | 0 |
CC1=CC2C(C=C1)S(=O)(=O)N1CC21c1ccccc1 | 0 |
C1=C2CCC(Sc3ccccc3)C2C2(CCCCC1)OCCO2 | 0 |
O=[N+]([O-])[OH+][Au-3]12[P-](c3ccccc3)(c3ccccc3)[Au-3]1([OH+][N+](=O)[O-])[P-]2(c1ccccc1)c1ccccc1 | 0 |
CCOC(=O)C1=C(C)N2CCOC2(C)C(C(=O)OC)C1c1cccc(Cl)c1 | 0 |
CC(C)(C)C1=CC(=C2C(=O)C(=O)c3ccccc3C2=O)C=C(C(C)(C)C)C1=O | 0 |
ON=CC(=NO)Nc1ccc(Cc2ccc(NC(C=NO)=NO)cc2)cc1 | 0 |
ON=C(Nc1ccc(-c2ccc(NC(=NO)C(=NO)c3ccccc3)cc2)cc1)C(=NO)c1ccccc1 | 0 |
COC(=O)c1c2cccccc-2c(Cc2c3cccccc-3c(C(=O)OC)c2O)c1O | 0 |
CON=C(C(=O)Nc1c[n+](CC(=O)[O-])cs1)c1csc(=N)[nH]1 | 0 |
CN(C)CCN(C)C(=O)C1CCCN1C(=O)OCc1ccccc1 | 0 |
CC1=C(N(C)C)C(=O)c2nc3n(c2C1=O)CCC3OC(N)=O | 0 |
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CCC3O)C1=N | 0 |
CCC(=O)OC1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=N | 0 |
COC1=C(NC(C)=O)C(=O)c2nc3n(c2C1=O)CCC3 | 0 |
O=C1c2nc3n(c2C(=O)c2c1nc1n2CCC1)CCC3 | 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=Nc3ccccc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=Nc3ccccc3)c2c1O | 0 |
Cc1ccc2oc(=O)c(-c3ccccc3)nc2c1 | 0 |
COC(=O)c1ccc(OCc2ccc3nc(OC)c(OC)nc3c2)cc1 | 0 |
COC(=O)c1ccc(OCc2ccc3oc(=O)c(-c4ccccc4)nc3c2)cc1 | 0 |
Nc1ccc2nc(Nc3ccc(F)cc3)cnc2c1 | 0 |
COc1ccc(CNc2cnc3cc(N)ccc3n2)cc1OC | 0 |
Nc1ccc2nc(Nc3ccc(Cl)c(Cl)c3)cnc2c1 | 0 |
Nc1ccc2ncc(Nc3ccc(F)cc3)nc2c1 | 0 |
COc1ccc(CNc2cnc3ccc(N)cc3n2)cc1OC | 0 |
COc1ccc(CNc2cnc3ccc(N)cc3n2)cc1 | 0 |
c1cncc(CSc2nc3ccccc3nc2-c2cccs2)c1 | 0 |
c1ccc(CSc2nc3ccccc3nc2-c2cccs2)cc1 | 0 |
O=S(Cc1ccccc1)c1nc2ccccc2nc1-c1cccs1 | 0 |
COc1ccc(CSc2nc3ccccc3nc2-c2cccs2)cc1 | 0 |
O=S(Cc1cnc2ccccc2c1)c1nc2ccccc2nc1-c1cccs1 | 0 |
c1ccc(-c2nc3ccccc3nc2SCc2cccnc2)cc1 | 0 |
O=S(Cc1ccccn1)c1nc2ccccc2nc1-c1ccccc1 | 0 |
CC(=CCO)CCC1=C(C=O)CC(OC2OCC(O)C(O)C2O)C2C(C)(CO)CCCC12C | 0 |
COc1cc2c(oc(=O)c3c4oc([Si](C)(C)C)cc4cc(OC)c23)c2cccc(OCc3ccccc3)c12 | 0 |
COc1cc2c(oc(=O)c3c4oc([Si](C)(C)C)cc4cc(OC)c23)c2cccc(O)c12 | 0 |
COc1cc2c(oc(=O)c3c4occc4cc(OC)c23)c2cccc(OCc3ccccc3)c12 | 0 |
COc1cc2c(oc(=O)c3cc4ccoc4c(OC)c32)c2cccc(O)c12 | 0 |
COc1cc2c(oc(=O)c3cc4cc([Si](C)(C)C)oc4c(OC)c32)c2cccc(O)c12 | 0 |
COc1cc2c(oc(=O)c3c4occc4cc(OC)c23)c2cccc(O)c12 | 0 |
COc1cc(Cl)cc(N(O)C(C)=O)c1OCc1ccccc1 | 0 |
Cc1ccc([N+](=O)[O-])c2c(NCCC[N+](C)(C)[O-])c3ccccc3nc12.Cl | 0 |
Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3nc12.Cl | 0 |
COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3nc12.Cl | 0 |
COc1ccc([N+](=O)[O-])c2c(NCCC[N+](C)(C)O)c3ccccc3nc12.Cl.[Cl-] | 0 |
Cc1cccc2c(NCCCN(C)C)c3c([N+](=O)[O-])ccc(C)c3nc12.Cl | 0 |
Cc1cccc2c(NCCC[N+](C)(C)O)c3c([N+](=O)[O-])ccc(C)c3nc12.Cl.[Cl-] | 0 |
O=C(O)C12CC3CC(C1)C2C=C3P(=O)(O)O | 0 |
CCOC(=O)C(C#N)(Cc1c[nH]c2ccccc12)NC(C)=O | 0 |
CCC1C[N+]23CCc4c([nH]c5ccccc45)C2CC1CC3.Cc1ccc(S(=O)(=O)[OH2+])cc1 | 0 |
CC1CC23C4CCCN2CC2OC2C13C1CC4OC1=O | 0 |
CN(C(=O)c1ccccc1)c1ccc2c(c1)C(=O)c1ccccc1C2=O | 0 |
CC1=CC(=O)OC2(C1)CC1CCC2CN1C.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1 | 0 |
O=c1c2ccccc2c(=O)c2c1ccc1[nH]c3c(ccc4c(=O)c5ccccc5c(=O)c43)[nH]c12 | 0 |
CCOC(=O)C12CCC(=O)C=C1C(C)C(=O)CC2 | 0 |
CN1C2CCC1C(=Cc1cccc3c1OCO3)C(=O)C2=Cc1cccc2c1OCO2 | 0 |
COc1ccc(C(=O)c2ccc(OC)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O.N | 0 |
COc1ccc(C(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)cc1S(=O)(=O)N(C)C | 0 |
COc1ccc(C(=O)c2ccc(OC)c(S(=O)(=O)OC)c2)cc1S(=O)(=O)OC | 0 |
O=C(CC(C(=O)c1ccsc1)c1cccs1)c1cccs1 | 0 |
O=C(NNC(=O)c1nsc2ccccc12)c1ccc(Cl)cc1 | 0 |
COc1ccc(C(=O)NNC(=O)c2nsc3ccccc23)cc1 | 0 |
c1ccc(-c2nnc(-c3nsc4ccccc34)o2)cc1 | 0 |
Clc1ccc(-c2nnc(-c3nsc4ccccc34)o2)cc1 | 0 |
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