smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C1Nc2cnc(Cl)nc2Nc2ccc(Cl)cc21 | 1 |
CN1c2ccccc2C(=O)Nc2cnc(Cl)nc21 | 0 |
Nc1nc(F)nc2c1ncn2CC(O)CO | 0 |
O=C(C=Cc1ccc(O)cc1)OCC1OC(Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)CC3=O)C(O)C(O)C1O | 0 |
C=C(c1ccc(OC)c(OC)c1)c1nccc2cc(OC)c(OC)cc12 | 0 |
O=c1c2ncn(C3CC(O)C(O)C(CO)O3)c2ncn1C1CC(O)C(O)C(CO)O1 | 0 |
Cc1ccc(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c2c1Oc1c(c(C(=O)NC3C(=O)NC(C(C)C)C(=O)N4CCCC4C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC3C)c3nc(-c4ccccc4)c(=O)oc3c1C)N2 | 0 |
CC(=NNC(=S)N1CC2CCC(CC2)C1)c1cnccn1 | 0 |
COc1cc2c[n+](C)c3c(c2cc1OC)Cc1cc2c(cc1-3)OCO2 | 0 |
N#CCCN(CCC#N)c1ccc(C=C2C=C(c3ccccc3)OC2=O)cc1 | 0 |
Cc1ccc(C2=CC(=Cc3ccc(N(CCC#N)CCC#N)cc3)C(=O)O2)cc1 | 0 |
Cc1ccc(C2=CC(=Cc3ccc(N(CCC#N)CCC#N)cc3)C(=O)O2)cc1C | 0 |
Cc1ccc(C)c(C2=CC(=Cc3ccc(N(CCC#N)CCC#N)cc3)C(=O)O2)c1 | 0 |
COc1ccc(C2=CC(=Cc3ccc(N(CCC#N)CCC#N)cc3)C(=O)O2)cc1 | 0 |
Cn1c2c(c(=O)n(C)c1=O)CS(=O)c1ccccc1N2 | 0 |
S=c1cc(S)c2c(=S)sc3nc4ccccn4c(=S)c3c2s1 | 0 |
CCOC(=O)C(C(=O)OCC)=C(N)C(Cl)(Cl)Cl | 0 |
c1cnc2c3cnc4sccc4c3nn2c1 | 0 |
Cc1cc(C)n2nc3c4ccsc4ncc3c2n1 | 0 |
COc1cc(N)ccc1Nc1c2ccccc2nc2ccccc12 | 0 |
NCCNCC(O)CO | 0 |
OCCNCCN=C1CCC(=NCCNCCO)CC1 | 0 |
OCCN1C(c2ccccc2)=CN2C=CSC21 | 0 |
CC1(C)CC[PH](CC[PH]2(c3ccccc3)CCC(C)(C)c3ccccc32)(c2ccccc2)c2ccccc21 | 0 |
Cc1cc(C)c(C#N)c(SSC(Cl)(Cl)Cl)n1 | 0 |
Cc1cc(C)c(C#N)c(SCC(=O)c2sc3c(C#N)c(C)cc(C)[n+]3c2O)n1 | 0 |
COc1cccc2c1ccc1nonc12 | 0 |
CC(=O)Oc1cccc2c1ccc1nonc12 | 0 |
CC(O)(C=CC1CC=CC(=O)O1)C(CC(O)C=CC=CC=CCO)OP(=O)(O)O.[NaH] | 0 |
CC1=CC(=O)OC2CC(CCC(C)C=CCC1)OC(O)(C1CSC(=O)N1)C2 | 0 |
CC1=C(CO)C(=O)OC(C(C)C2CCC3C4CC5OC56C(O)C(N5CC5)=CC(=O)C6(C)C4CCC23C)C1 | 0 |
CC1=CC(=O)C(=O)C2=C1OC1(C2)C(C)CCC2C3(C)CCC(O)C(C)(C)C3CCC21C | 0 |
O=C(CN1CCOCC1)Nc1nc(-c2ccc(Cl)cc2)cs1 | 0 |
O=C1c2ccccc2C(=O)c2c(NCCOCCO)ccc(NCCOCCO)c21 | 0 |
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCOCCO)ccc(NCCOCCO)c21 | 0 |
O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2Cc1ccco1 | 0 |
CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 | 0 |
O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCO | 0 |
CC(C)n1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 | 0 |
C=CCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 | 0 |
CCCC=CC=CC(=O)OC1C(C)C2(O)C3C=C(C)C(=O)C3CC(COC(C)=O)=CC2C2C(C)(C)C12OC(C)=O | 0 |
Cn1cc(C2NC(=O)c3ccccc3N2)c2ccccc21 | 0 |
[N-]=[N+]=Nc1ccc(SSCCC(=O)ON2C(=O)CCC2=O)cc1 | 0 |
CC(=O)NC(CCSSCCC(NC(C)=O)C(=O)ON1C(=O)CCC1=O)C(=O)ON1C(=O)CCC1=O | 0 |
COC(=O)C1C(C(=O)OC)C2N(c3ccccc3)C=NN2C1C(=O)c1ccccc1 | 0 |
CC1(CO)C(O)CCC2(C)C1C(O)CC1CC3CC12CCC3(O)CO | 0 |
CN(C)CCC(=O)C(=Cc1ccc(O)cc1)C(=O)CCN(C)C | 0 |
CCN(CC)CCN1CC(=O)N2CCCCN2C(=O)C1.O=C(O)C(=O)O | 0 |
CCN(CC)CCCN1CC(=O)N2CCCCN2C(=O)C1 | 0 |
O=C1CN(CCN2CCOCC2)CC(=O)N2CCCCN12 | 0 |
O=C1CN(CCCN2CCOCC2)CC(=O)N2CCCCN12 | 0 |
O=C(O)C(=O)O.O=C1CN(CCN2CCCCC2)CC(=O)N2CCCCN12 | 0 |
CC(C)CN1CC(=O)N2CCCC(C)N2C(=O)C1 | 0 |
CC1CCCN2C(=O)CN(C3CCCCC3)CC(=O)N12 | 0 |
CC1CCCN2C(=O)CN(Cc3ccccc3)CC(=O)N12 | 0 |
CC1CCCN2C(=O)CN(CCc3ccccc3)CC(=O)N12 | 0 |
CC1CCCN2C(=O)CN(c3ccccc3)CC(=O)N12 | 0 |
Cc1ccc(N2CC(=O)N3CCCC(C)N3C(=O)C2)cc1 | 0 |
CCOc1ccc(N2CC(=O)N3CCCC(C)N3C(=O)C2)cc1 | 0 |
CC1CCCN2C(=O)CN(N3CCOCC3)CC(=O)N12 | 0 |
CC(C)CN1CC(=O)N2CCCC(c3ccccc3)N2C(=O)C1 | 0 |
CCCCN1CC(=O)N2CCCC(c3ccccc3)N2C(=O)C1 | 0 |
O=C1CN(C2CCCCC2)CC(=O)N2C(c3ccccc3)CCCN12 | 0 |
O=C1CN(Cc2ccccc2)CC(=O)N2C(c3ccccc3)CCCN12 | 0 |
O=C1CN(CCc2ccccc2)CC(=O)N2C(c3ccccc3)CCCN12 | 0 |
O=C1CN(c2ccccc2)CC(=O)N2C(c3ccccc3)CCCN12 | 0 |
Cc1ccc(N2CC(=O)N3CCCC(c4ccccc4)N3C(=O)C2)cc1 | 0 |
CCOc1ccc(N2CC(=O)N3CCCC(c4ccccc4)N3C(=O)C2)cc1 | 0 |
CC(C)CN1CC(=O)N2CCCN2C(=O)C1 | 0 |
CCOc1ccc(N2CC(=O)N3CCCN3C(=O)C2)cc1 | 0 |
O=C1CN(c2ccccc2)CC(=O)N2Cc3ccccc3CN12 | 0 |
O=C1CN(Cc2ccccc2)CC(=O)N2Cc3ccccc3CN12 | 0 |
Cc1ccc(CN2CC(=O)N3Cc4ccccc4CN3C(=O)C2)cc1 | 0 |
COc1ccc(CN2CC(=O)N3Cc4ccccc4CN3C(=O)C2)cc1 | 0 |
O=C1CN(Cc2ccc(Cl)cc2)CC(=O)N2Cc3ccccc3CN12 | 0 |
O=C1CN(Cc2cccc(Cl)c2)CC(=O)N2Cc3ccccc3CN12 | 0 |
CC(C)CN1CC(=O)N2Cc3ccccc3CN2C(=O)C1 | 0 |
COCCN1CC(=O)N2Cc3ccccc3CN2C(=O)C1 | 0 |
COCCCN1CC(=O)N2Cc3ccccc3CN2C(=O)C1 | 0 |
O=C1CN(CCO)CC(=O)N2Cc3ccccc3CN12 | 0 |
O=C1CN(CCCO)CC(=O)N2Cc3ccccc3CN12 | 0 |
O=C1CN(CCCl)CC(=O)N2Cc3ccccc3CN12 | 0 |
O=C1CN(CCCCl)CC(=O)N2Cc3ccccc3CN12 | 0 |
CCN(CC)CCN1CC(=O)N2Cc3ccccc3CN2C(=O)C1 | 0 |
O=C1CN(CCN2CCOCC2)CC(=O)N2Cc3ccccc3CN12 | 0 |
O=C1CN(CCCN2CCOCC2)CC(=O)N2Cc3ccccc3CN12 | 0 |
O=C1CN(CCN2CCCCC2)CC(=O)N2Cc3ccccc3CN12 | 0 |
CN1CCN(CCCN2CC(=O)N3Cc4ccccc4CN3C(=O)C2)CC1 | 0 |
COC(=O)N1C2C=CC=CC=C2C(OC)N1C(=O)OC | 0 |
CCCCC1N=CNc2c1ccc1c2[nH]c2ccccc21 | 0 |
CCCOC(=O)Nc1ccc2c(c1)c1c3[nH]c(=O)c4cccn4c3ccc1n2CC | 0 |
Cc1cc(NCCCN(C)C)c2ccc3c(ccc4c(NCCCN(C)C)c[c-](C)[n+](=O)c43)c2[n+]1[O-] | 0 |
NC(=O)c1c[se]c(C2OC(CO)C(O)C2O)n1 | 0 |
CCN1Cc2c(C=Cc3ccccc3)nc3ccc(OC)cc3c2N(c2cccc(Cl)c2)C1 | 0 |
CCN(CC)CCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(CCN(CC)CC)C(=O)C2C31.Cl | 0 |
O=S1ON=C(C2CCC(C3=NOS(=O)O3)C2)O1 | 0 |
CC12CCC(C=C1N1CCCCC1)C(C)(C)O2 | 0 |
CC1(C)OC2(C)CCC1C(O)C2N1CCCC1 | 0 |
CC1(C)OC2(C)CCC1C(O)C2N1CCCCC1 | 0 |
COc1nc(N=[N+]=[N-])nc(-c2c(OC)ccc3ccccc23)n1 | 0 |
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