smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1ccc2nc(C(N)=CC#N)ccc2c1 | 0 |
Nc1c(Br)cc(-c2cc(Br)c(N)c(Br)c2)cc1Br | 0 |
N#CC(c1cc2c(cc1Br)OCO2)N1CCOCC1 | 0 |
COC(=O)C1Cc2c(OC)ccc(OC)c2C(O)C1C(=O)OC | 0 |
CCC1=CCC23C(=O)C=CC(=O)C2(C1)C(=O)c1cccc(OC)c1C3=O | 0 |
COc1cccc(C(=O)Oc2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)c1C#N | 0 |
COC(=O)C1(C(=O)OC)CC(=O)c2c(OC(=O)c3cccc(OC)c3C#N)ccc(OC(=O)c3cccc(OC)c3C#N)c2C1 | 0 |
CCOC(=O)C(C)(C(=O)OCC)C(Cl)=CCl | 0 |
O=C1c2cscc2C(=O)c2c(OCc3ccccc3)ccc(OCc3ccccc3)c21 | 0 |
CCOC(=O)C(C)(C)C=CC(Cl)=C(Cl)Cl | 0 |
CCC(=O)ONC(=O)Cn1ccc([N+](=O)[O-])n1 | 0 |
COC(=O)CC(SCCO)SCCO | 0 |
COC(=O)CC(SCCCl)SCCCl | 0 |
O=C(O)c1cscc1C(=O)O | 0 |
O=[n+]1onc(-c2ccccc2)[c-]1-c1no[n+]([O-])c1-[c-]1c(-c2ccccc2)no[n+]1=O | 0 |
CCCCN(CCCC)C1=Nc2ccccc2-n2c(nnc2C(=O)OCC)C1 | 0 |
CCN(CC)C(=O)c1cc([N+](=O)[O-])c(=O)n2c1[nH]c1ccccc12 | 0 |
CCCN(CCC)C(=O)c1c(Cl)c2cccnc2n2c(C)cnc12 | 0 |
CCCN(CCC)C(=O)c1c(N2CCN(C)CC2)c2cccnc2n2c(C)cnc12 | 0 |
N#Cc1cccc(Nc2ccccc2SSc2ccccc2Nc2cccc(C#N)c2)c1 | 1 |
CC1(C)C=C(C=NNc2ccccc2)C(C#N)=C(O)C1(C#N)C#N | 0 |
COc1ccc(NN=CC2=CC(C)(C)C(C#N)(C#N)C(O)=C2C#N)cc1 | 0 |
CC1(C)C=C(C=NNc2ccc(Br)cc2)C(C#N)=C(O)C1(C#N)C#N | 0 |
Cc1ccc(NN=CC2=CC(C)(C)C(C#N)(C#N)C(O)=C2C#N)cc1 | 0 |
C=CCOC(=O)NC1C(OC(C)C(NC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC(C)C1=C(O)C(=O)C2(C)CC=C(C)CCC=C(C)CCC(O)C(C)CCC12 | 0 |
CC(=O)OCC(C)C1=C(OC(C)=O)C(=O)C2(C)CC=C(C)CCC=C(C)CCC(OC(C)=O)C(C)CCC12 | 0 |
Cc1ccc(S(=O)(=O)NN=C2CC(C)OC3=C2CCCCCC3)cc1 | 0 |
CN(C)c1cccc2c1C(=O)C=CC21CCc2ccc(N(C)C)c3c(N(C)C)ccc1c23 | 0 |
CN(C)c1cccc2c1C(=O)C=CC21c2ccc(N(C)C)c3c(N(C)C)ccc(c23)C(c2ccccc2)C1c1ccccc1 | 0 |
O=C1CC2C(c3ccc(Br)cc3)C3C(=O)c4ccccc4NC(=O)C3C2(O)c2ccccc2N1 | 0 |
Cc1nnc2n1-c1ccccc1-c1[nH]c3ccccc3c1C2 | 0 |
S=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1 | 0 |
O=C1Cc2c([nH]c3ccc(Cl)cc23)-c2ccccc2N1 | 0 |
O=C1Cc2c([nH]c3c(Cl)cccc23)-c2ccccc2N1 | 0 |
O=C1Cc2c([nH]c3cc(Br)ccc23)-c2ccccc2N1 | 0 |
COc1cc2c(c3c1C(O)C(C)C(C)O3)C=CC(C)(C)O2 | 0 |
CC1CCC(C(C)C)C(OC(=O)C=C2C3C=CC(O3)C2C(=O)OC2CC(C)CCC2C(C)C)C1 | 0 |
CCOC(=O)C(=NNc1ccc(Cl)cc1)N1C(=S)N(C)N=C(C)C=C1S | 0 |
CCOC(=O)C(=NNc1ccc(C)cc1)N1C(=S)N(C)N=C(C)C=C1S | 0 |
CCOC(=O)C(=NNc1ccccc1)N1C(=S)N(C)N=C(C)C=C1S | 0 |
CCOC(=O)C1=NN(c2ccc(Cl)cc2)C2=CC(C)=NN(C)C(=S)N21 | 0 |
CCOC(=O)C1=NN(c2ccc(C)cc2)C2=CC(C)=NN(C)C(=S)N21 | 0 |
CCOC(=O)C1=NN(c2ccccc2)C2=CC(C)=NN(C)C(=S)N21 | 0 |
CCC1(CC)OC(C(O)CCc2ccccc2O)C(C(O)CCc2ccccc2O)O1 | 0 |
CCN1c2ccccc2NC(=S)c2c(-c3ccccc3)n[nH]c21 | 0 |
CSC1=Nc2ccccc2N(C)c2c1c(-c1ccccc1)nn2C | 0 |
CCN1c2ccccc2-n2c(C)nnc2-c2c(-c3ccccc3)n[nH]c21 | 0 |
CCn1nc(-c2ccccc2)c2c1N(C)c1ccccc1-n1c(-c3ccccc3)nnc1-2 | 0 |
CCN(c1cccc(NC(=S)Nc2ccccc2N(CC)c2cc(-c3ccccc3)no2)c1)c1cc(-c2ccccc2)no1 | 0 |
CC(CN(C)C)OCCn1c2c(c3ccccc31)CCCC2 | 0 |
c1ccc2c(c1)c1c(n2CCOCCN2CCOCC2)CCCC1 | 0 |
c1ccc2c(c1)c1c(n2CCOCCCN2CCCCC2)CCCC1 | 0 |
CC1(CC2=C(Br)CCCC2)C(=O)CC=C1O | 0 |
CCCC1(CCC)c2cc(C=NO)ccc2-c2ccc(-c3ccc(C(C)(C)C)cc3)cc21 | 0 |
CCc1ccc2oc(-c3cc(O)c(-c4nc5cc(CC)ccc5o4)cc3O)nc2c1 | 0 |
Cc1ccc2nc(-c3ccc(-c4nc5ccc(C)cc5o4)c(O)c3)oc2c1 | 0 |
Cn1c(=O)c(Br)c(C=O)n(CCO[N+](=O)[O-])c1=O | 0 |
CCC(C)C(NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)CN)C(C)O)C(=O)NC(C(=O)NC(C)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O)C(C)O)C(C)C)C(C)C | 0 |
CC(C)CC1NC(=O)CCC(NC(=O)C(Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)NC1=O | 0 |
CC(=O)OCCCC(NC(=O)OC(C)(C)C)C(=O)NC(CCCOC(C)=O)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)OCc1ccccc1 | 0 |
NC(=O)CNC(=O)C1CCCN1C(=O)C1CCCCNOC(=O)CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N1 | 0 |
CC(C)(C)OC(=O)NCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCC1C(=O)NCC(N)=O | 1 |
CC(C)(C)OC(=O)NCCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCC1C(=O)NCC(N)=O | 0 |
CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NCC(N)=O | 0 |
CC(C)SC(NC(=O)C1C(C)(C)CCC1(C)C)C(=O)O | 0 |
CC(C)(C)OC(=O)NC1CCN(C2CCCCC2)C1=O | 0 |
COC(=NC(C)C)NC(C)C | 0 |
CC1(C)CCC(C)(C)C1C(=O)NC(O)C(=O)O | 0 |
CC(NC(=O)OC(C)(C)C)C(=O)NC1CCCC1 | 0 |
CC(NC(=O)OC(C)(C)C)C(=O)C(N)=O | 0 |
CC(NC(=O)C(C)(C)NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O | 0 |
CC(C)OC(=O)C(NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NC(=O)C1C(C)(C)CCC1(C)C | 0 |
CC(C)SC(C)(NC(=O)C1C(C)(C)CCC1(C)C)C(=O)O | 0 |
CC(=O)N1C(=O)c2cc3ccccc3cc21 | 0 |
O=C1OC(c2ccccc2)N(C(=O)c2ccccc2)C1Cc1ccc(OCc2ccccc2)cc1 | 0 |
CCOC(=O)CC1(Cc2ccc(OCc3ccccc3)cc2)C(=O)OC(c2ccccc2)N1C(=O)c1ccccc1 | 0 |
[Cl-].c1ccc(COc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1 | 0 |
O=C(NC1C(=O)NC(CCc2ccccc2)NC1=O)OCc1ccccc1 | 0 |
CC(C)(C)OC(=O)NCCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | 0 |
CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccccc1 | 0 |
CC(OC(C)(C)C)C(NC(=O)C(N)CCCCNC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)O | 0 |
COC(=O)C1(NC(=O)C(Cc2ccccc2)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCC1 | 0 |
CN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C1(C(=O)NC(Cc2ccccc2)C(=O)OCc2ccccc2)CCCC1 | 0 |
CC(OC(C)(C)C)C(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)N(C)C1(C(=O)NC(Cc2ccccc2)C(=O)OCc2ccccc2)CCCC1 | 0 |
CC(O)C(NC(=O)C1CSSCC(NC(=O)C(Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2cn(C=O)c3ccccc23)C(=O)NC(CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NC(C(C)O)C(=O)N1)C(N)=O | 0 |
CC(=O)N(C)SCC(NC(=O)C(Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cn(C=O)c2ccccc12)C(=O)NC(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C(=O)NC(CSN(C)C(C)=O)C(=O)NC(C(N)=O)C(C)O)C(C)O | 0 |
CC(=O)O.CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C(N)Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1 | 0 |
CC(=O)N(C)SCC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CSN(C)C(C)=O)C(=O)NC(C(N)=O)C(C)OCc1ccccc1)C(C)OCc1ccccc1 | 1 |
CC(=O)N(C)SCC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cn(C=O)c2ccccc12)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CSN(C)C(C)=O)C(=O)NC(C(N)=O)C(C)OCc1ccccc1)C(C)OCc1ccccc1 | 0 |
CC(OCc1ccccc1)C(NC(=O)C1CSSCC(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2cn(C=O)c3ccccc23)C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)NC(C(C)OCc2ccccc2)C(=O)N1)C(N)=O | 0 |
CC(=O)N(C)SCC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cn(C=O)c2ccccc12)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CSN(C)C(C)=O)C(=O)NO)C(C)OCc1ccccc1 | 0 |
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C1OCC2CC(C1OC(C)=O)N(Cc1ccccc1)O2 | 0 |
COc1ccc2c(c1)OCC1(C)c3cc(O)c(OCc4ccccc4)cc3OC21 | 0 |
COc1ccc2c(c1)N(S(=O)(=O)c1ccc(C)cc1)CC1c3cc(O)c(OCc4ccccc4)cc3OC21 | 0 |
COCC1c2cc(O)c(OCc3ccccc3)cc2OC1c1ccc(OC)cc1 | 0 |
COc1ccc2c(c1)OCC1c3cc(O)c(OCc4ccccc4)cc3OC21C | 0 |
CCN(CC)c1cc(OCc2ccccc2)cc2c1C1COc3cc(OC)ccc3C1O2.Cl | 0 |
COc1ccc(C2Oc3cc(OCc4ccccc4)c(O)cc3C2C)c(OC)c1 | 0 |
c1cn(C23C4C5C6C4C2C6C53)cn1 | 0 |
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