smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=C(O)Cc1c(-c2ccc([N+](=O)[O-])cc2)c(=O)oc2cc(O)ccc12 | CI | 0 |
CCN(CC)C(=S)Nc1ccc(-c2cc3ccc(O)cc3oc2=O)cc1 | CI | 0 |
CC(=O)Oc1ccc(-c2cc3ccccc3oc2=O)cc1OC(C)=O | CI | 0 |
CC(=O)Oc1ccc2cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)c(=O)oc2c1 | CI | 0 |
CC(=O)Oc1ccc(-c2cc3ccccc3oc2=O)cc1 | CI | 0 |
CC(=O)Oc1ccc(-c2cc3ccc(OC(C)=O)cc3oc2=O)cc1 | CI | 0 |
CC(=O)Oc1ccccc1-c1cc2ccccc2oc1=O | CI | 0 |
CC(=O)Oc1ccc2cc(-c3ccccc3OC(C)=O)c(=O)oc2c1 | CI | 0 |
COc1ccc(-c2cc3ccccc3oc2=O)cc1OC | CI | 0 |
COc1ccc(-c2cc3cc(Cl)cc(Cl)c3oc2=O)cc1OC | CI | 0 |
COc1ccc2cc(-c3ccc(OC)c(OC)c3)c(=O)oc2c1 | CI | 0 |
CN(C)S(=O)(=O)N1C(=O)c2ccccc2C1=O | CI | 0 |
COC(=O)C(CCC(=O)O)N1C(=O)c2ccccc2C1=O | CI | 0 |
CN(C)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O | CI | 0 |
N=C(N)SCN1C(=O)c2ccccc2C1=O | CI | 0 |
O=C1c2ccccc2C(=O)N1CC(Cl)=CCl | CI | 0 |
CCNc1ccc2c(c1)C(=O)N(OS(C)(=O)=O)C2=O | CI | 0 |
O=C(O)CCSCCCN1C(=O)c2ccccc2C1=O | CI | 0 |
O=C(O)CC=C(C(=O)O)N1C(=O)c2ccccc2C1=O | CI | 0 |
COC(=O)C(CCCN1C(=O)c2ccccc2C1=O)C(=O)OC | CI | 0 |
Nc1ccc2c(c1)C(=O)N(O)C2=O | CI | 0 |
CS(=O)(=O)ON1C(=O)c2ccc(N)cc2C1=O | CI | 0 |
CC(C)S(=O)(=O)ON1C(=O)c2ccc(N(C)C)cc2C1=O | CI | 0 |
CC(C)S(=O)(=O)ON1C(=O)c2ccc([N+](=O)[O-])cc2C1=O | CI | 0 |
CC=NN1C(=O)c2ccccc2C1=O | CI | 0 |
CC(CN1C(=O)c2ccccc2C1=O)=NNS(C)(=O)=O | CI | 0 |
CS(=O)(=O)NN=CCN1C(=O)c2ccccc2C1=O | CI | 0 |
CC(=O)C(CN1C(=O)c2ccccc2C1=O)C(C)=O | CI | 0 |
CCOC(=O)C(=[N+]=[N-])C(=O)CN1C(=O)c2ccccc2C1=O | CI | 0 |
C=C(C)C(C(=O)OC)N1C(=O)c2ccccc2C1=O | CI | 0 |
Cc1c(C)c2c(c(N)c1C#N)C(=O)N(O)C2=O | CI | 0 |
Cc1c(C)c2c(c(N)c1C#N)C(=O)N(N)C2=O | CI | 0 |
CNN1C(=O)c2c(C)c(C)c(C#N)c(N)c2C1=O | CI | 0 |
CCCCN(CCO)Cc1cc(Nc2c3ccccc3nc3ccccc23)ccc1O | CI | 0 |
COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(C(=O)O)c(O)c3)c2c1 | CI | 0 |
COc1cc(Nc2c3ccccc3nc3ccccc23)ccc1NS(C)(=O)=O.CS(=O)(=O)O | CI | 0 |
N=C(N)NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1 | CI | 0 |
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12 | CI | 0 |
Sc1ccc(Nc2c3ccccc3nc3ccccc23)cc1 | CI | 0 |
COc1cc(N)ccc1Nc1c2ccccc2nc2ccccc12 | CI | 0 |
CN(C)CCNC(=O)c1ccc(Cl)c2c(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3nc12 | CI | 0 |
CN(C)CCNC(=O)c1ccc(Cl)c2c(Nc3ccc(S(=O)(=O)NC(=N)N)cc3)c3ccccc3nc12 | CI | 0 |
CN(C)CCNC(=O)c1cccc2c(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3nc12 | CI | 0 |
CN(C)CCNC(=O)c1cccc2c(Nc3ccc(S(=O)(=O)NC(=N)N)cc3)c3ccccc3nc12 | CI | 0 |
Cl.Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1 | CI | 0 |
N=C(N)NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)NCCO)cccc23)cc1 | CI | 0 |
NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)NCCO)cccc23)cc1 | CI | 0 |
N=C(N)NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)NC(CO)(CO)CO)cccc23)cc1 | CI | 0 |
NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)NC(CO)(CO)CO)cccc23)cc1 | CI | 0 |
NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)NCCCN(CCO)CCO)cccc23)cc1 | CI | 0 |
N=C(N)NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)NNCCO)cccc23)cc1 | CI | 0 |
COc1cccc2c(Nc3ccc(S(=O)(=O)NC(=N)N)cc3)c3ccc([N+](=O)[O-])cc3nc12 | CI | 0 |
COc1cccc2c(Nc3ccc(S(=O)(=O)NC(C)=O)cc3)c3ccc([N+](=O)[O-])cc3nc12 | CI | 0 |
COc1ccc2nc3cc([N+](=O)[O-])ccc3c(Nc3ccc(S(=O)(=O)NC(=N)N)cc3)c2c1 | CI | 0 |
COc1ccc2nc3cc([N+](=O)[O-])ccc3c(Nc3ccc(S(=O)(=O)NC(C)=O)cc3)c2c1 | CI | 0 |
Cn1c(=O)c2c(nc(NCC[N+](C)(C)C)n2C)n(C)c1=O | CI | 0 |
CC(=O)O[Hg]CC(O)Cn1c(=O)c2c(ncn2C)n(C)c1=O | CI | 0 |
CC(=O)N(C(C)=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1C | CI | 0 |
C=C(C)Cn1c(=O)c2c(ncn2C)n(C)c1=O | CI | 0 |
Cn1cnc2[nH]c(=O)n(O)c(=O)c21 | CI | 0 |
CCC(CO)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CCO | CI | 0 |
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O | CI | 0 |
O=C(O)Cn1c(=O)[nH]c(=O)c2[nH]cnc21 | CI | 0 |
CCOC(=O)Cn1c(=O)[nH]c(=O)c2[nH]cnc21 | CI | 0 |
NC(=O)Cn1c(=O)[nH]c(=O)c2[nH]cnc21 | CI | 0 |
Cn1c(=O)c2[nH]cnc2n(CC(=O)O)c1=O | CI | 0 |
CCOC(=O)Cn1c(=O)n(C)c(=O)c2[nH]cnc21 | CI | 0 |
Cn1c(=O)c2[nH]cnc2n(CC(N)=O)c1=O | CI | 0 |
Cn1cnc2c1c(=O)n(CCNCCO)c(=O)n2C | CI | 0 |
CC(=O)CCCCn1c(=O)c2c(nc(Br)n2C)n(C)c1=O | CI | 0 |
CCS(=O)(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C | CI | 0 |
CCS(=O)(=O)CCn1c(=O)c2c(ncn2C)n(C)c1=O | CI | 0 |
CN(C)N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C | CI | 0 |
CN(C)N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)CO | CI | 0 |
Cn1c(=O)c2[nH]c(N=O)nc2n(C)c1=O | CI | 0 |
Cn1c(=O)c2c(nc(NCCCCl)n2CC(=O)NCCCCl)n(C)c1=O | CI | 0 |
Cn1c(=O)c2c(nc(NCCCCl)n2CC(=O)O)n(C)c1=O | CI | 0 |
CN(C)c1ccc(C=Cc2ccnc3ccccc23)cc1 | CI | 0 |
COc1ccccc1C=Cc1ccnc2ccccc12 | CI | 0 |
Cc1cc(C=Cc2ccnc3ccccc23)ccc1N(C)C | CI | 0 |
Nc1ccc(C=Cc2ccnc3ccccc23)cc1 | CI | 0 |
COc1ccc(C=Cc2ccnc3ccccc23)cc1OC | CI | 0 |
CCOc1ccc(C=Cc2ccnc3ccccc23)cc1OCC | CI | 0 |
COc1ccc(C=Cc2ccnc3ccccc23)cc1 | CI | 0 |
COc1ccc(OC)c(C=Cc2ccnc3ccccc23)c1 | CI | 0 |
COc1cc(C=Cc2ccnc3ccccc23)cc(OC)c1OC | CI | 0 |
Nc1ccccc1C=Cc1ccnc2ccccc12 | CI | 0 |
Nc1ccc(C=Cc2ccnc3ccccc23)c(N)c1 | CI | 0 |
COc1cc(OC)c(OC)cc1C=Cc1ccnc2ccccc12 | CI | 0 |
CSc1ccc(C=Cc2ccnc3ccccc23)cc1 | CI | 0 |
Cc1ccc2nccc(C=Cc3ccc(N(C)C)cc3)c2c1 | CI | 0 |
CN(C)c1ccc(C=Cc2ccnc3c(O)cccc23)cc1 | CI | 0 |
COc1cc(OC)c(C=Cc2ccnc3ccccc23)c(OC)c1 | CI | 0 |
CCOC(=O)Nc1ccc(C=Cc2ccnc3ccccc23)cc1 | CI | 0 |
CCN(CC)CCN(C)c1ccc(C=Cc2ccnc3ccccc23)cc1.O=C(O)C=CC(=O)O | CI | 0 |
CNc1ccc(C=Cc2ccnc3ccccc23)cc1 | CI | 0 |
COc1cc(C=Cc2ccnc3ccccc23)ccc1N(C)C | CI | 0 |
CCCCCN(CCCCC)c1ccc(C=Cc2ccnc3ccccc23)cc1 | CI | 0 |
COc1cc(N(C)C)ccc1C=Cc1ccnc2ccccc12 | CI | 0 |
NC1(C(=O)O)CCCC1 | CI | 0 |
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