smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC1(OCc2ccccc2)C(=O)N2C1N(C(=O)OCc1ccccc1)CC2(C)C | CI | 0 |
COC1(C)CNCC(C)(C)NC(=O)C(C)(OC)CNCC(C)(C)NC1=O | CI | 0 |
CC1(C)CNCC(C)(O)C(=O)NC(C)(C)CNCC(C)(O)C(=O)N1 | CI | 0 |
CC(C)C1CNC2N1C(=O)C2(C)OCc1ccccc1 | CI | 0 |
CC1(OCc2ccccc2)C(=O)N2C1NCC2(C)C | CI | 0 |
COC(=O)CC(C(C(C)=O)C(=O)OCc1ccccc1)N1C(=O)OC(c2ccccc2)C1c1ccccc1 | CI | 0 |
COC(=O)CC(C(C(=O)OCc1ccccc1)C(C)O)N1C(=O)OC(c2ccccc2)C1c1ccccc1 | CI | 0 |
C=CN1C(=O)OC(c2ccccc2)C1c1ccccc1 | CI | 0 |
COC(=O)CC(C(C(=O)OC)C(=O)OC)N1C(=O)OC(c2ccccc2)C1c1ccccc1 | CI | 0 |
COC(=O)CC(C(C(C)=O)C(=O)OCc1ccccc1)N1C(=O)OCC1c1ccccc1 | CI | 0 |
COC(=O)CC(C(C(=O)OCc1ccccc1)C(C)O)N1C(=O)OCC1c1ccccc1 | CI | 0 |
Cc1ccc(C2(C)NC(=S)N(NC(N)=S)C2=S)cc1 | CI | 0 |
CCCCCCCCCCCCCCCC(=O)ON1C(=S)NC(C)(c2ccccc2)C1=S | CI | 0 |
O=C(O)c1nn(-c2ccccn2)c(O)c1N=Nc1ccc(C=Cc2ccc(N=Nc3c(C(=O)O)nn(-c4ccccn4)c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH] | CI | 0 |
O=C(O)c1nn(-c2ccccn2)c(O)c1N=Nc1ccc(C=Cc2ccc(N=Nc3c(C(=O)O)nn(-c4ccccn4)c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[MgH2].[NaH] | CI | 0 |
Cc1cn(C2CC=C(CO)CC2)c(=O)[nH]c1=O | CI | 0 |
COC(=O)C1=CCC(n2cc(C)c(=O)[nH]c2=O)CC1 | CI | 0 |
NNC(=S)NN=C(C(=O)Nc1cccc(O)c1)C1C(=O)NC(=S)NC1=O | CI | 0 |
COc1ccc(NC(=O)C(=NNC(N)=S)C2C(=O)NC(=S)NC2=O)c(OC)c1 | CI | 0 |
NN=C(C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C1=Nc2cc([N+](=O)[O-])ccc2NC1)[N+](=O)[O-] | CI | 0 |
COc1ccc(NC(=O)C(CC2=Nc3ccc([N+](=O)[O-])cc3NC2O)=NNC(=O)C[N+](C)(C)C)c(OC)c1.[ClH2+] | CI | 0 |
Cc1ccc(NC(=O)C(=NN(C)C)C(C2OC(=O)c3ccccc32)[N+](=O)[O-])cc1 | CI | 0 |
NNC(=S)NN=C(C(=O)Nc1ccc(Cl)c(Cl)c1)C(C1OC(=O)c2ccccc21)[N+](=O)[O-] | CI | 0 |
CCOC(=O)C(Br)=C1OC(=O)c2ccccc2-c2ccccc21 | CI | 0 |
CCC(C)OC(=O)C(Br)=C1OC(=O)c2ccccc2-c2ccccc21 | CI | 0 |
CCOC(=O)C1=C(C)N(c2ccccc2)C2=C(C(=O)N(c3ccccc3)C2c2ccccc2)C1c1ccccc1 | CI | 0 |
CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C2=C(C(=O)N(c3ccccc3)C2c2ccccc2)C1c1ccccc1 | CI | 0 |
CC(C)C1COC(C(C)(C)C2=NC(C(C)C)CO2)=N1 | CI | 0 |
CC(C)(C1=NC(C(C)(C)C)CO1)C1=NC(C(C)(C)C)CO1 | CI | 0 |
Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n2c1nc1ccccc12 | CI | 0 |
Cc1ccc(S(=O)(=O)c2c(N)c3nc4ccccc4n3c3nc4ccccc4nc23)cc1 | CI | 0 |
CC1(C)CC(C=C2OC(=O)c3ccccc32)=C(C#N)C(=O)O1 | CI | 0 |
CC1(C)CC(C=C2OC(=O)c3ccccc32)=C(C(N)=O)C(=O)O1 | CI | 0 |
CC1(C)CC(C=Cc2coc3ccc(Cl)cc3c2=O)=C(C#N)C(=O)O1 | CI | 0 |
Cc1cc2occ(C=CC3=C(C#N)C(=O)OC(C)(C)C3)c(=O)c2cc1C | CI | 0 |
CC1(C)OC(=O)C(C#N)=C1C=C1OC(=O)c2ccccc21 | CI | 0 |
CC1(C)OC(=O)C(C(N)=O)=C1C=C1OC(=O)c2ccccc21 | CI | 0 |
O=C(CCCn1cnc([N+](=O)[O-])n1)NCCn1ccnc1[N+](=O)[O-] | CI | 0 |
Cc1ncc([N+](=O)[O-])n1CCNC(=O)CCCn1cnc([N+](=O)[O-])n1 | CI | 0 |
CC=C1C=CC2c3[nH]c4ccccc4c3CCN2C1 | CI | 0 |
CC=C1CN2CCc3c([nH]c4ccccc34)C2C=C1CCO | CI | 0 |
Cn1c2c(c3ccccc31)C1C(=O)N(c3ccccc3)C(=O)C1CC2 | CI | 0 |
COC(=O)C1CC2C(=O)N(c3ccccc3)C(=O)C2c2c1n(C)c1ccccc21 | CI | 0 |
COc1cc2c(c(OC)c1OC)-c1cc3c(cc1C(=O)CC(C(=O)O)(C(=O)O)C2)OCO3 | CI | 0 |
COC(=O)C1(C(=O)OC)CC(=O)c2cc3c(cc2-c2c(cc(OC)c(OC)c2OC)C1)OCO3 | CI | 0 |
COc1cc(C=O)c(-c2cc3c(cc2C2(C)OCCS2)OCO3)c(OC)c1OC | CI | 0 |
COC(=O)C(=Cc1cc(OC)c(OC)c(OC)c1-c1cc2c(cc1C1(C)OCCS1)OCO2)C(=O)OC | CI | 0 |
O=C(c1ccncc1)n1nc(-c2ccccc2)c(N=Nc2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 | CI | 0 |
O=C(c1ccncc1)n1nc(-c2ccccc2)c(N=Nc2ccccc2[N+](=O)[O-])c1-c1ccccc1 | CI | 0 |
COc1ccc(CCN(C)CCCC2(C#N)c3ccccc3-c3ccccc32)cc1OC | CI | 0 |
COc1ccc(CCNCCCC2c3ccccc3-c3ccccc32)cc1OC | CI | 0 |
Cl.N=C1NNC(=O)c2nnc3c(C(=O)O)cnn3c2S1 | CI | 0 |
Cc1nn2c3c(nnc2c1C#N)C(=O)NNC(=N)S3.Cl | CI | 0 |
Cc1c2n(c3ccccc13)CC1CON(C)C21 | CI | 0 |
Cc1c2n(c3ccccc13)CC1C2N(C)OC1(C)C | CI | 0 |
CCn1cc[n+]([Pt-2]([I-])([I-])[n+]2ccn(CC)c2)c1 | CI | 0 |
CCCn1cc[n+]([Pt-2]([I-])([I-])[n+]2ccn(CCC)c2)c1 | CI | 0 |
O=[N+]([O-])c1ccc2nc(C(=NNc3ccccc3)C(O)c3ccc4c(c3)OCO4)c(O)nc2c1 | CI | 0 |
Oc1nc2cc(Cl)ccc2nc1C(=NNc1ccccc1)C(O)c1ccc2c(c1)OCO2 | CI | 0 |
O=C(O)C12C=CC(C1)c1ccccc12 | CI | 0 |
OCC12C=CC(C1)c1ccccc12 | CI | 0 |
CC=C1CN(C)CC2(C(=O)OC)Cc3c(n(OC)c4ccccc34)C(=O)CC12 | CI | 0 |
CC=C1CN(C)CC2Cc3c(n(OC)c4ccccc34)C(=O)CC12 | CI | 0 |
COC12c3ccccc3-c3ccccc3C1C1C(=O)OC(=O)C12 | CI | 0 |
CC(=O)OC12c3ccccc3-c3ccccc3C1C1C(=O)OC(=O)C12 | CI | 0 |
CC1(C(=O)O)CCCC2(C)C3CCC4(C=C3CCC12)SCCS4 | CI | 0 |
CC12CCCC(O)C1CCC1=CC3(CCC12)SCCS3 | CI | 0 |
COc1ccc2c(c1)CCC1C3(CCCC21C=O)OCCO3 | CI | 0 |
COc1ccc2c(c1)CCC1C3(CCCC21C)OCCO3 | CI | 0 |
O=Cc1cc2c(cc1-c1cc3c(cc1C=O)OCO3)OCO2 | CI | 0 |
COc1c(C)c(-c2c(C)c(OC)c3c(c2OC)OCO3)c(OC)c2c1OCO2 | CI | 0 |
CCOC(=O)C(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1 | CM | 1 |
COC(=O)CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
COc1ccc2c(c1)C(=O)C1CC(=O)CCC21 | CI | 0 |
C=CCC12CC(=O)CCC1c1ccc(OC)cc1C2=O | CI | 0 |
NC(=S)NNC(=O)C(=Cc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NNC(N)=S)cc1)NC(=O)c1ccccc1 | CI | 0 |
CCCCCCCCNC(=O)C(=Cc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NCCCCCCCC)cc1)NC(=O)c1ccccc1 | CI | 0 |
CN1CCOC(c2ccccc2)O1 | CI | 0 |
CN1CCOC(c2ccc(Cl)cc2)O1 | CI | 0 |
CC1(C)CC(=O)C(CC2C(=O)CCCC2=O)C(=O)C1 | CI | 0 |
CC1(C)CC(=O)C(CC2C(=O)CC(C)(C)CC2=O)C(=O)C1 | CI | 0 |
O=C(Nc1ccccc1[N+](=O)[O-])C(=NNc1cccc(Cl)c1)c1c(O)c2ccccc2oc1=O | CI | 0 |
O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(=NNc1cccc(Cl)c1)c1c(O)c2ccccc2oc1=O | CI | 0 |
CCC12CCCN(CCBr)C1c1c(n(C)c3ccccc13)C(C(=O)OC)C2 | CI | 0 |
CCC12CCCNC1c1c(n(C)c3ccccc13)C(C(=O)OC)C2.Cl | CI | 0 |
CCC12C=CCN3CCC4(C(=C(C(=O)OC)C1)Nc1ccccc14)C32 | CI | 0 |
CCC12C=CCN3CCC4(C(=C(C(=O)OC)C1O)Nc1ccccc14)C32 | CI | 0 |
CCC12C=CCN(CCc3c([nH]c4ccccc34)C=C1)C2 | CI | 0 |
C1=CC2C=Cc3[nH]c4ccccc4c3CCN(C1)C2 | CI | 0 |
O=C(O)c1cc(CNc2ccc(C=Cc3ccc(NCc4ccc(O)c(C(=O)O)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)ccc1O.[NaH] | CM | 1 |
O=C(O)c1cc(O)cc(O)c1CNc1ccc(C=Cc2ccc(NCc3c(O)cc(O)cc3C(=O)O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH] | CM | 1 |
O=[N+]([O-])c1ccc(COc2cccc3cccnc23)cc1 | CI | 0 |
c1ccc(COc2cccc3cccnc23)cc1 | CI | 0 |
COc1cc(O)c2c(c1)cc(O)c1c(=O)cc(C)oc12 | CI | 0 |
COc1cc(OS(=O)(=O)O)c2c(c1)cc(O)c1c(=O)cc(C)oc12 | CI | 0 |
CC(=O)C=C1Nc2ccccc2-n2nnnc21 | CI | 0 |
CCOC(=O)C=C1Nc2ccccc2-n2nnnc21 | CI | 0 |
CC(C(=NNc1ccccc1)c1ccc(O)cc1)C1C(=O)Oc2ccccc21 | CI | 0 |
O=C1Oc2ccccc2C1CC(=NNc1ccccc1)c1ccccc1O | CI | 0 |
NN=C(CC1OC(=O)c2ccccc21)c1ccco1 | CI | 0 |
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