smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1c(OC2OC(CO)C(O)C(O)C2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2 | CI | 0 |
CCc1ccc(NC(=O)NC(=O)c2ccccc2[N+](=O)[O-])cc1Oc1ncc(Cl)cn1 | CI | 0 |
Cc1ccc(NC(=O)NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Oc1ncc(Cl)cn1 | CI | 0 |
COC1=CC(=O)OC(C=C(C)C=CC2=C(C)CCCC2(C)C)C1 | CI | 0 |
CC(C=CC1=C(C)CCCC1(C)C)=CC1CC(N(C)C)=CC(=O)O1 | CI | 0 |
Nc1cc(C(=O)NC2C3CC4CC(C3)CC2C4)nc(S)n1 | CI | 0 |
O=C(NC1C2CC3CC(C2)CC1C3)c1ccncn1 | CI | 0 |
O=C(NC(=Cc1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1)c1ccccc1 | CI | 0 |
O=C(NC(=Cc1ccc(Br)cc1)c1nc2ccccc2s1)c1ccccc1 | CI | 0 |
COc1cc(C=C(NC(=O)c2ccccc2)c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc(OC)c1OC | CI | 0 |
CC(=O)Nc1ccc(C=C(NC(=O)c2ccccc2)c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc1 | CI | 0 |
CC1CC2C(=O)NC(=O)C2c2[nH]c3ccccc3c21 | CI | 0 |
CC1CC2C(=O)NC(=O)C2c2c1c1ccccc1n2C | CI | 0 |
CC(C)c1ccc(C(c2ccc(OCC(=O)O)cc2)c2ccc(C(C)C)cc(=O)c2O)c(O)c(=O)c1.[NaH] | CI | 0 |
CC(C)c1ccc(C(c2ccc(OCC(=O)NCCN(C)C)cc2)c2ccc(C(C)C)cc(=O)c2O)c(O)c(=O)c1.Cl | CI | 0 |
CC1(O)CCC2(C)C3CCCC3C12 | CI | 0 |
COC1(OC)CCC2C1C1CCC(OC)(OC)C21 | CI | 0 |
CC12CCC(=NNC(N)=O)C3C1CCCC32 | CI | 0 |
NC(=O)N=C1CCC2C3CCCC2C13 | CI | 0 |
COC1CCC2CC(=O)CCC2(C)C1=O | CI | 0 |
CC1C(=O)CCC2(C)C(=O)CCCC12O | CI | 0 |
COCN1C(=O)C2CC(C=CC(N)=O)=CN2C(=O)c2ccccc21 | CI | 0 |
CCOCN1C(=O)C2CC(C=CC(=O)OC)=CN2C(=O)c2ccccc21 | CI | 0 |
COP1(=O)CC2C(Cl)(Cl)C2(C)C1 | CI | 0 |
CC12CP(=O)(O)CC1C2(Cl)Cl | CI | 0 |
CC1CCN(C(C)(C)C)P(=O)(Cc2ccccc2)O1 | CI | 0 |
CCN1CCC(C)OP1(=O)Cc1ccccc1 | CI | 0 |
Cc1ccc(C)n1C1CCOC1=O | CI | 0 |
O=Cc1ccc(C=O)n1C1CCOC1=O | CI | 0 |
CC1(C)CCc2cc3c(cc2O1)OC(C)(C)CC3=O | CI | 0 |
CC1(C)CCc2cc3c(cc2O1)OCCC3=O | CI | 0 |
CCOCc1cc(=O)c2c(OC)cc3c(c2o1)CCC(C)(C)O3 | CI | 0 |
CCOCc1cc(=O)c2c(O)cc3c(c2o1)CCC(C)(C)O3 | CI | 0 |
O=S1(=O)CC(O)C(O)CS1 | CA | 1 |
O=S1(=O)CCCCS1 | CI | 0 |
COC(=O)C1=C(C(=O)OC)C2(C)OC1C(=O)C21CC1 | CI | 0 |
COC(=O)C1=CC2OC1(C)C1(CC1)C2=O | CI | 0 |
O=S(=O)(c1ccccc1)C1CN2OC1(S(=O)(=O)c1ccccc1)CC2c1ccc(Br)cc1 | CI | 0 |
CC(C)(C)[Si](C)(C)OCCc1ccccc1C1CC2(S(=O)(=O)c3ccccc3)ON1CC2S(=O)(=O)c1ccccc1 | CI | 0 |
CC1(C)CC2(S(=O)(=O)c3ccccc3)ON1CC2S(=O)(=O)c1ccccc1 | CI | 0 |
CC1CC2(S(=O)(=O)c3ccccc3)ON1CC2S(=O)(=O)c1ccccc1 | CI | 0 |
O=C(NC1CCCCCC1)C1C(=O)N(C2CCCCCC2)C(=O)C1=NO | CI | 0 |
NN=C1C(=O)N(C2CCCCCC2)C(=O)C1C(=O)NC1CCCCCC1 | CI | 0 |
COc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2OC)C1C=Cc1ccccc1 | CI | 0 |
CC1=C(C(=O)Nc2ccccc2C)C(C=Cc2ccccc2)C(C(=O)Nc2ccccc2C)=C(C)N1 | CI | 0 |
CC1=C(C(=O)Nc2ccccc2)C(c2cccc3ccccc23)C(C(=O)Nc2ccccc2)=C(C)N1 | CI | 0 |
COc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2OC)C1c1cccc2ccccc12 | CI | 0 |
O=C(NN=C1C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C(=O)C1c1nc2ccccc2o1)c1ccccc1O | CI | 0 |
Cc1ccc(C)c(N2C(=O)C(=O)C(c3nc4ccccc4o3)C(=NNC(=O)c3ccccc3O)C2=O)c1 | CI | 0 |
c1ccc2c(c1)SCCc1nncn1-2 | CI | 0 |
CSc1nnc2n1-c1ccccc1SCC2 | CI | 0 |
CN1CCC(=O)C(=Cc2ccccc2)C1.Cl | CI | 0 |
Cl.O=C1CCNCC1=Cc1ccccc1 | CI | 0 |
Cn1c(=N)n[n+]([O-])c2ccccc21 | CI | 0 |
Cl.Cn1c(=N)n[n+]([O-])c2ccccc21 | CI | 0 |
CC(=O)OCc1c2ccccc2c(C)c2c1cc(F)c1ccccc12 | CI | 0 |
COc1ccc(OC)c2c1ccc1c(C)c3ccccc3c(C)c12 | CI | 0 |
Cc1nc(=O)n2c(c1C(=O)Nc1ccc(Cl)cc1)NCC2 | CI | 0 |
Cc1nc(=O)n2c(c1C(=O)Nc1ccc(Cl)cc1)NCC2.Cl | CI | 0 |
Cc1cccc(C)c1N1C(=O)C(=O)C(c2nc3ccccc3s2)C(=Nc2cccc3c(O)nnc(O)c23)C1=O | CI | 0 |
Cc1ccc(C)c(N2C(=O)C(=O)C(c3nc4ccccc4s3)C(=Nc3cccc4c(O)nnc(O)c34)C2=O)c1 | CI | 0 |
CCCCCCCCCCCc1n[nH]c(=N)o1 | CI | 0 |
CCCCCCCCCCCCCCCCCc1n[nH]c(=N)o1 | CI | 0 |
CCOC(=O)N=c1nc(N(C)C)ss1 | CI | 0 |
Br.CCOC(CN=c1nc(N(C)C)ss1)OCC | CI | 0 |
CN(C)C(=S)N=c1ssc(=NS(=O)(=O)c2ccccc2)n1N(C)C | CI | 0 |
CN(C)C(=S)N=c1ssc(=NS(=O)(=O)c2ccccc2)n1C | CI | 0 |
CCc1ccccc1NC(=O)C(=O)C(C(=O)c1ccc(OC)cc1)c1ccc(OC)cc1 | CI | 0 |
COc1ccc(C(=O)C(C(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(OC)cc2)cc1 | CI | 0 |
O=C(CCCC(CC(=O)c1ccc(Cl)cc1)=NNC(=O)c1cc2ccccc2cc1O)Nc1cccc([N+](=O)[O-])c1 | CI | 0 |
COc1cc(C(=O)CC(CCCC(=O)Nc2ccccc2[N+](=O)[O-])=NNC(=O)c2cc3ccccc3cc2O)ccc1O | CI | 0 |
NNC(=O)C(=O)NN=C(CCC(=O)NCCc1ccccc1)CC(=O)c1ccccc1 | CI | 0 |
C[N+](C)(C)CC(=O)NN=C(CCC(=O)NCCc1ccccc1)CC(=O)c1ccccc1.[Cl-] | CI | 0 |
O=C(CC(=O)c1cccc2ccccc12)C(=O)Nc1ccc(Cl)cc1 | CI | 0 |
Cc1ccc(C)c(NC(=O)C(=O)CC(=O)c2cccc3ccccc23)c1 | CI | 0 |
CCCc1nn(C)c(CCC(=O)N(Cc2ccccc2)Cc2ccccc2)c1CC | CI | 0 |
CCCc1n[nH]c(CCC(=O)N(Cc2ccccc2)Cc2ccccc2)c1CC | CI | 0 |
CCOC(=O)C1=C(C)Nc2ccccc2S1 | CI | 0 |
CC(=NNC(=O)C(N)=O)C1=C(C)Nc2ccccc2S1 | CI | 0 |
O=C(CC1(O)C(=O)Nc2ccccc21)c1ccncc1 | CI | 0 |
O=C(CC1(O)C(=O)Nc2ccc([N+](=O)[O-])cc21)c1ccncc1 | CI | 0 |
Cc1[nH]c2ccccc2c1C(=O)CC1(O)C(=O)Nc2ccccc21 | CI | 0 |
Cc1[nH]c2ccccc2c1C(=O)CC1(O)C(=O)Nc2c(Cl)cc(Cl)cc21 | CI | 0 |
CC1C=CC2(C)CCC(C(C)(C)O)C2C(O)CC(C)(O)C=CC1 | CI | 0 |
CC(=O)OC1CC(C)(O)C=CCC(C)C=CC2(C)CCC(C(C)(C)O)C12 | CI | 0 |
C=C1CCC(C)(c2ccc(C)cc2)C1C | CI | 0 |
C=C1CCC(C)(c2ccc(CO)cc2)C1C | CI | 0 |
Nc1c(-c2ccc(Cl)cc2Cl)[n+]([O-])c2ccccc2[n+]1[O-] | CI | 0 |
COc1ccc2c(c1)[n+]([O-])c(-c1ccc([N+](=O)[O-])cc1)c(N)[n+]2[O-] | CI | 0 |
CC1CC(C)C(=O)C(C(=O)CC2CC(=O)NC2=O)C1 | CI | 0 |
CC1CCC(=O)C(C(=O)CC2CC(=O)NC2=O)C1 | CI | 0 |
O=C1CC(CC(O)C2CCCCC2O)CC(=O)N1Cc1ccccc1 | CI | 0 |
CC1CC(C)C(O)C(C(O)CC2CC(=O)N(Cc3ccccc3)C(=O)C2)C1 | CI | 0 |
COc1cccc(C2C(C(=O)O)=C(CO)Oc3cc4c(cc32)OCO4)c1 | CI | 0 |
COc1cccc(C2C(C(=O)O)=C(CO)Oc3cc4c(cc32)OCO4)c1OC | CI | 0 |
Cc1cnc(SCCN2CCN(C)CC2)nc1-c1cc2ccccc2s1 | CI | 0 |
CN1CCN(CCSc2nccc(-c3cc4ccccc4s3)n2)CC1 | CI | 0 |
Cc1cnc(SCCN(C)C)nc1-c1ccc(-c2nc(SCCN(C)C)ncc2C)s1 | CI | 0 |
Br.CN(C)CCSc1nccc(-c2ccc(-c3ccnc(SCCN(C)C)n3)s2)n1 | CI | 0 |
O=C1CC(=O)N2C(=O)CC(=O)N12 | CI | 0 |
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