smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Nc1nc(O)c2c(n1)[nH][cH-][n+]2=O | 0 |
Cc1nn(-c2ccccn2)c2ncnc(N)c12 | 0 |
O=c1c2ccccc2nc(-c2ccccc2)n1-c1nccs1 | 0 |
O=C1Cn2c(cc(=O)c3ccccc32)O1 | 0 |
O=C(Cn1c(=O)cc(Nc2ccccc2)c2ccccc21)Nc1ccccc1 | 0 |
OCc1ccc2ccc3ccc(CO)nc3c2n1 | 0 |
c1ccc(C2=NOCCCOc3ccccc32)cc1 | 0 |
C=CCNC(=S)Nc1ccccn1 | 0 |
CC1=C(C#N)C2(N)OC1(C)C1C(=O)C=CC(=O)C12 | 0 |
Cc1cc(=O)c2cc3nc(-c4cccnc4)oc3c(Br)c2o1 | 0 |
NC(=O)c1ncn2c(=O)n(CCCl)nnc12 | 0 |
CCOC(=O)Cc1oc2c(C(C)=O)c(O)c(C)c(O)c2c1C | 0 |
CCOC(=O)CC(=O)Cc1oc2c(C(C)=O)c(O)c(C)c(O)c2c1C | 0 |
O=C1OCc2nc3cccc4cccc(c43)n21 | 0 |
CCOCC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 | 0 |
Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(C)(C)C(C#N)=C(N)O2 | 0 |
COc1cc2c(cc1OC)NCC1COc3c(ccc(OC)c3OC)C1=N2 | 0 |
CCOc1ccc(C(C)c2cc3c(cc2OC)OCO3)cc1 | 0 |
O=[N+]([O-])c1ccc(NN=C(N=Nc2ccccc2)c2nc3ccccc3[nH]2)c([N+](=O)[O-])c1 | 0 |
Cc1noc2c1NC(=O)OC(C)(C)C2 | 0 |
Cc1noc2c1NC(=O)OCC2 | 0 |
c1ccc(P2(c3ccccc3)=NSN=S=N2)cc1 | 0 |
Cc1ccc(S(=O)(=O)C(CCC(=O)c2ccccc2)(CCC(=O)c2ccccc2)[N+](=O)[O-])cc1 | 0 |
CCC(=O)O[Bi](c1ccccc1)c1ccccc1 | 0 |
O=C(O[Bi](c1ccccc1)c1ccccc1)c1ccccc1 | 0 |
COc1ccc2c(c1)OCCN(C)OC2c1ccccc1 | 0 |
COc1ccc2c(c1)OCCN(C)OC2c1cccc(Cl)c1 | 0 |
C[Ga](C)n1cccn1 | 0 |
Cc1nn2c(=O)c3c([N+](=O)[O-])c(C)nn3c(=O)c2c1[N+](=O)[O-] | 0 |
CC(NNC(=S)N1CCN(c2ccccn2)CC1)c1nccc2ccccc12 | 0 |
Cc1cc(O)c2c3c(ccc2n1)Oc1ccccc1O3 | 0 |
Cc1cc(O)c2ccc3c(c2n1)Oc1ccc2c(O)cc(C)nc2c1O3 | 0 |
Cc1cc(O)c2c(n1)c1c(c3nc(C)c(O)cc32)Oc2ccccc2O1 | 0 |
Cc1cc(O)c2ccc3c(ccc4c(O)cc(C)nc43)c2n1 | 0 |
Cc1nc2c(ccc3c2ccc2c(O)c(C)c(C)nc23)c(O)c1C | 0 |
Cc1nc2c(ccc3c2ccc2c(O)c(Cl)c(C)nc23)c(O)c1Cl | 0 |
Cc1cc(O)c2cc3ccc4c5nc(C)cc(O)c5cc5ccc(c2n1)c3c54 | 0 |
C=C1C(=O)OC2C=C(CO)C=CC3OC3(C)CC(OC(=O)C(C)=CCOC(C)=O)C12 | 0 |
CCN(CC)CCOC(=O)c1cc2cc3cc(C(=O)OCCN(CC)CC)c(=O)oc3c(C)c2oc1=O | 0 |
O=c1[nH]c(=O)n(C2OC(CF)C(O)C2O)cc1Br | 0 |
O=c1[nH]c(=O)n(C2OC(CF)C(O)C2O)cc1N1CCOCC1 | 0 |
COC(=O)C1=C(C(=O)OC)N2c3ccccc3-n3c(-c4ccccc4)cc(OC)c3C2(C)C(C(=O)OC)=C1C(=O)OC | 0 |
COC(=O)c1cc2nc(NC(C)=O)sc2n1C | 0 |
CCOC(=O)c1cc2nc(NC(=O)c3ccccc3)sc2n1C | 0 |
CCOC(=O)Nc1nc2c(s1)c([N+](=O)[O-])cn2C | 0 |
CCOC(=O)Nc1nc2cc(C(=O)OCC)n(C)c2s1 | 0 |
CCOC(=O)Nc1nc2ccn(C)c2s1 | 0 |
CCOC(=O)Nc1nc2c([N+](=O)[O-])c(Br)n(C)c2s1 | 0 |
CCOC(=O)c1cc2sc(NC(=O)c3cccs3)nc2o1 | 0 |
O=C(Nc1nc2ccsc2s1)c1ccccc1 | 1 |
CCOC(=O)c1cc2sc(NC(=O)c3ccccc3)nc2o1 | 0 |
CC1=C([N+](=O)[O-])C(N2CCOCC2)C(C)(N2CCOCC2)S1 | 0 |
CC(C)c1nc2c(c(=O)o1)CCS2 | 0 |
O=c1oc(-c2cccc(-c3nc4c(c(=O)o3)CCS4)c2)nc2c1CCS2 | 0 |
CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(=O)oc(-c3ccccc3)nc12 | 0 |
COc1cc(O)c2c(c1)C(O)C(O)CC1OC1C(=O)C=CCC(C)OC2=O | 0 |
NCCn1c(-c2ccccc2)nc2ccccc2c1=O | 0 |
CCOC(=O)N1N=C(c2ccccc2)OC2(N3CCOCC3)CCC(C(C)(C)C)CC12 | 1 |
CCOC(=O)N1N=C(c2ccccc2)OC2(N3CCCC3)CCC(C(C)(C)C)CC12 | 1 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N2CCOCC2)C(O)C(C)O1 | 0 |
CC=CC=CC=CC(O)CC(OP(=O)(O)O)C(C)(O)C=CC1CC=CC(=O)O1 | 0 |
O=C1N2CCNc3ccccc3C(c3ccccc3)N1CC2 | 0 |
CC(=NNC(=S)Nc1ccc(S(N)(=O)=O)cc1)c1ccccn1 | 0 |
CC(=NNC(=S)N1CC2CCC(CC2)C1)c1nccs1 | 0 |
CC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1nccs1 | 0 |
COC(=O)C1([Se]c2ccccc2)CCN2CCC(OCc3ccccc3[N+](=O)[O-])C21 | 0 |
CN(C)CCNc1cccc2oc3ccc(O)cc3c(=O)c12 | 0 |
Cc1ccc(S(=O)(=O)Oc2ccc3oc4cccc(NCCN(C)C)c4c(=O)c3c2)cc1 | 0 |
Cc1ccc(S(=O)(=O)Oc2ccc3oc4c(CO)ccc(NCCN(C)C)c4c(=O)c3c2)cc1 | 0 |
CN1C(=O)C(=NNC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21 | 0 |
Cc1ccc(C23c4ccccc4CCN2C(=O)C3N)cc1 | 0 |
O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc(F)cc1 | 0 |
COc1c(O)c(O)cc2c1-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2 | 0 |
CN1CCCN=C1C=Cc1cccs1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O | 0 |
O=C1NC(=O)C2(CCOc3ccc(F)cc32)N1 | 0 |
O=C1NC(=O)C(C(=O)Nc2ccc(Cl)cc2)c2ccccc21 | 0 |
O=c1c2ccccc2c(=O)n2n1C1C=CC2C1 | 0 |
O=c1c2ccccc2c(=O)n2n1C1CCC2C1 | 0 |
CN(C)C1=c2c(=O)n(C)c(=O)n(C)c2=NC2C=CC=CN12 | 0 |
CC1C(c2ccccc2)NC(c2ccccc2)CC1(N)C#N | 0 |
COC(=O)C1=C(C(=O)OC)P2(C)(C)SC(=S)N2C1(c1ccccc1)c1ccccc1 | 0 |
Cc1nn(C)pc1P(C)(=S)n1nc(N(C)C)np1 | 0 |
c1ccc(-c2cnnc3c4ccccc4nn23)cc1 | 0 |
c1ccc(-c2nnc3nn4c(-c5ccccc5)cnnc4c3c2-c2ccccc2)cc1 | 0 |
Cc1cnnc2c3ccccc3nn12 | 0 |
CN(C)CCNc1ccc(CO)c2oc3ccc(O)cc3c(=O)c12 | 0 |
CCN(CC)CCNc1cccc2oc3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3c(=O)c12 | 0 |
CCN(CC)CCNc1ccc(CO)c2oc3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3c(=O)c12 | 0 |
Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)NN=Cc1ccccn1 | 0 |
COc1cc(C(=O)NC2CCc3cc(OC)c(OC)c(OC)c3-c3ccc(OC)c(=O)cc32)cc(OC)c1OC | 0 |
Cn1c2ccc(Cl)cc2c2oc(-c3nnn[nH]3)cc(=O)c21 | 0 |
O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O | 0 |
CCN(CC)C1=Nc2ccccc2N(c2ccccc2)C(=S)C1 | 0 |
CCN(CC)C1=Nc2ccccc2N(c2ccccc2)C(SC)=C1 | 0 |
C1=C(N2CCOCC2)N(c2ccccc2)c2ccccc2N=C1N1CCCC1 | 0 |
CCCCCC1=CC2C(=O)NC(=O)NC12 | 0 |
CCN(CC)CCNc1ccc(CO)c2oc3ccc(O)cc3c(=O)c12 | 0 |
O=C(c1ccccc1)N1OC12CCCCC2 | 0 |
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)COc1ccccc1)CC2 | 0 |
COc1cc2c(cc1O)Cc1c-2[n+](C)cc2cc(OC)c(OC)cc12 | 0 |
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