smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
CC1(C)CSC(=S)N1 | 0 |
CCOP(=O)(CC)OP(=S)(OCC)OCC | 0 |
O=C(NCCCCCCNC(=O)c1ccccn1)c1ccccn1 | 0 |
COc1cc(NCCN(CC(C)C)C(C)C(C)C)c2ncccc2c1 | 0 |
Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1 | 0 |
COc1ccc(C=CC(CC(NO)c2ccc(OC)cc2)=NO)cc1 | 0 |
CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2c(Cl)cc(Cl)cc12 | 0 |
O=S(=O)(Sc1ccccc1)c1ccccc1 | 0 |
O=S(=O)(Cc1ccccc1)SCc1ccccc1 | 0 |
O=c1c2ccccc2c(=O)c2c1cc(Cl)c1[nH]c3c([nH]c12)c(Cl)cc1c(=O)c2ccccc2c(=O)c13 | 0 |
CC(=O)C(C)(O)C(OP(=O)(O)O)c1ccccc1 | 0 |
CC[PH](CC)(C1=C(O)C(=O)C(Cl)=C(Cl)C1=O)c1ccccc1 | 0 |
c1ccc2c(c1)c1ccccc1c1nccnc21 | 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=Nc3ccc(Cl)cc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=Nc3ccc(Cl)cc3)c2c1O | 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=Nc3ccccc3S)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=Nc3ccccc3S)c2c1O | 0 |
C=C(C)Cn1c(=O)c2c(ncn2C)n(C)c1=O | 0 |
CC(=NNC(N)=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O | 0 |
CCN(CC)CCCNc1cnnc2cc(Cl)ccc12 | 0 |
O=C(OCCN1CCOCC1)c1cc2ccccc2oc1=O | 0 |
CCN(CC)CCOC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O | 0 |
O=C(CCN1CCCCC1)c1cc2cc([N+](=O)[O-])ccc2oc1=O | 0 |
N=C(NC(=N)Nc1cccc(S(=O)(=O)Nc2ncc(Cl)cn2)c1)Nc1ccc(Br)cc1 | 0 |
C1CCCC(N2N=NC3C4CC(C5N=NN(C6CCCCCC6)C45)C32)CC1 | 0 |
Nc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N)cc4N)cc3)cc2)c(N)c1 | 0 |
C(COC1CC2CC1C1CC3OC3C21)OCCOC1CC2CC1C1CC3OC3C21 | 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=Nc3ccccc3SSc3ccccc3N)c2c1O | 0 |
O=C(O)c1cc2cc([N+](=O)[O-])ccc2oc1=O | 0 |
N#CCCCCn1cnc2c(N)ncnc21 | 0 |
O=C(CI)Nc1ccc2oc(=O)c(C(=O)O)cc2c1 | 0 |
O=C(Nc1ccc2oc(=O)c(C(=O)O)cc2c1)Oc1ccccc1 | 0 |
COc1cccc(C2CCCC(C#N)C2=N)c1OC | 0 |
CC1(c2ccc3ccccc3c2)OC(=O)c2ccccc21 | 0 |
Cc1cccc(C2OC(=O)c3c2ccc2ccccc32)c1 | 0 |
Cc1cc(C(=O)c2ccccc2)c2oc(-c3ccccc3)c(Cl)c(=O)c2c1 | 0 |
Cc1c(C)c(CC(C)(COS(C)(=O)=O)COS(C)(=O)=O)c(C)c(C)c1CC(C)(COS(C)(=O)=O)COS(C)(=O)=O | 0 |
CC1(c2ccc3cccc(F)c3c2)OC(=O)c2ccccc21 | 0 |
Cc1cc(C)c(-c2c(O)c(O)c(-c3ccccc3)c3ccccc23)c(C)c1 | 0 |
OCCN(CCO)c1cc(Cl)c(Cl)cc1Cl | 0 |
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC | 0 |
Sc1nnc2c(n1)[nH]c1ccccc12 | 0 |
Brc1ccc2nncc(N3CC3)c2c1 | 0 |
O=C(O)c1cc(-c2ccccc2)c(-c2ccccc2)cc1C(c1ccccc1)c1ccccc1 | 0 |
CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccccc1 | 0 |
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=NNC(N)=S)C1 | 0 |
N=C(N)NN=CCC(O)CO | 0 |
CC(CCO)=NNC(N)=S | 0 |
COc1cc(OC)c(C(=O)C=Cc2ccc(OC)c(OC)c2)c(OC)c1 | 0 |
CC12CCCC1C1CC=C3CC(SC4CCC5(C)C(=CCC6C7CCCC7(C)CCC65)C4)CCC3(C)C1CC2 | 0 |
CC12CCCC1C1CC=C3CC(S)CCC3(C)C1CC2 | 0 |
O=C(CCC(=O)Nc1ccc(C2=NCCN2)cc1)Nc1ccc(C2=NCCN2)cc1 | 0 |
O=C(O)c1cnnc2ccccc12 | 0 |
CC(=O)Nc1cc2c(cc1[N+](=O)[O-])-c1cc([N+](=O)[O-])c(NC(C)=O)cc1C2=O | 0 |
O=C(O)CSCCCCSCC(=O)O | 0 |
Cc1nnc2sc3ccccc3n12 | 0 |
Clc1nnc(-c2ccccc2)s1 | 0 |
CCOC(=O)c1ccc(N(CCC(CN)=NNC(N)=O)C(C)=O)cc1 | 0 |
CC1(O)CCC2(CCC(C)(O)CC2=O)C(=O)C1 | 0 |
ClC1=NSC(Cl)=NS1 | 0 |
O=C(Nc1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1)Nc1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1 | 0 |
Nc1ccc2cc(S(=O)(=O)O)c(N=Nc3ccc(-c4ccc(N=Nc5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)cc4)cc3)c(O)c2c1 | 0 |
Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)O)cc4cccc(S(=O)(=O)O)c4c3O)c(C)c2)ccc1N=Nc1ccc2c(S(=O)(=O)O)ccc(N)c2c1O | 0 |
CS(=O)(=O)c1ccc(N2CC2)nn1 | 0 |
COc1ccc(C=Cc2ccc3ccccc3[n+]2C)cc1OC | 0 |
O=S(OO)c1cc(Cl)c(O)c(Cl)c1 | 0 |
COc1ccc(C2=C(c3ccccc3)C(=O)C(c3ccccc3)=C2c2ccccc2)cc1 | 0 |
O=C1c2ccccc2C(=O)C1c1ccc2c(ccc3ccccc32)n1 | 0 |
O=S(=O)(O)c1cc(O)c2c(N=Nc3ccc(N=Nc4c(S(=O)(=O)O)cc5cc(Nc6ccccc6)ccc5c4O)c4ccccc34)cc(S(=O)(=O)O)cc2c1 | 0 |
Nc1ccc2nc3ccc(O)cc3nc2c1.[Na]S[Na] | 0 |
Oc1nc2ccccc2c(O)c1N=Nc1cccc(C(F)(F)F)c1 | 0 |
c1ccc2sc(SCN3CCCCC3)nc2c1 | 0 |
O=C(Nc1ccc(NC(=O)c2ccc(C3=NCCN3)cc2)cc1)Nc1ccc(C2=NCCN2)cc1 | 0 |
Cc1cc(C)n2c(=O)[nH]nc2c1 | 0 |
N=c1[nH]nc2ccccn12 | 0 |
O=c1cccc2n1CC1CC2CN2CCCCC12 | 0 |
CC1CCC2C(C)C3C(CC4C5CC=C6CC(O)CCC6(C)C5CC(O)C43C)N2C1 | 0 |
Cc1cc(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)ccc1N=Nc1ccc(N=Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)c2cc(S(=O)(=O)O)ccc12 | 1 |
N=C(N)SCCCON | 0 |
COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 | 0 |
Cn1c(=O)oc(=O)c2ccccc21 | 0 |
CC1CN(C(=O)OCC23COC4(C)CCC(C)(OC2)N34)CC(C)O1 | 0 |
Cc1ccc(C)n1N1CC(C)N(N=O)CC1C | 0 |
C1CCN(C2OCCC2OC2OC3COC(N4CCCCC4)C3OC2N2CCCCC2)CC1 | 0 |
Brc1cccc[n+]1Cc1ccccc1C[n+]1ccccc1Br | 0 |
Brc1cccc[n+]1Cc1cccc(C[n+]2ccccc2Br)c1 | 0 |
CCc1ccc(C(=NNC(N)=S)C2CC2)cc1 | 0 |
c1ccc2sc(SCN3CCN(CSc4nc5ccccc5s4)CC3)nc2c1 | 0 |
COc1ccc2c(c1)CCC1=C(C)C(=O)CCC12.COc1ccc2c(c1)CCC1=C2CCC(=O)C1C | 0 |
CC(=O)NCCSS(=O)(=O)CCCCS(=O)(=O)SCCNC(C)=O | 1 |
NC1(C(=O)O)CCCC1c1ccccc1 | 0 |
NC1(C(=O)O)CCCCC1c1ccccc1 | 0 |
COC1OC(CS)C(N)C1OS(C)(=O)=O | 0 |
CN(C)N=C(SSC(=NN(C)C)C(F)(F)F)C(F)(F)F | 0 |
FC(F)(F)C(=NNc1ccccc1)SSC(=NNc1ccccc1)C(F)(F)F | 0 |
FC(F)(F)C(F)(F)C(=NNc1ccccc1)SSC(=NNc1ccccc1)C(F)(F)C(F)(F)F | 0 |
COc1ccc(OC)c(C=Cc2ccccc2)c1 | 0 |
Oc1ccccc1C=NNC(=S)Nc1ccc2c[nH]nc2c1 | 0 |
COc1cc2c(cc1OC)C13CC[N+]4(C)CC5CCOC6CCN2C1C6C5CC34 | 0 |
COc1cc2c(cc1OC)[N+]1(C)CCC3OCCC4C[N+]5(C)CCC26C5CC4C3C61 | 0 |
CN1C2CCC1C(CO)C(O)C2 | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC5(CCC4(C)C3CCC12C)NCCCS5 | 0 |
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