smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
C[n+]1c2ccccc2n2c3ccccc3c(NCCc3ccccn3)c(C#N)c21.Cc1ccc(S(=O)(=O)[O-])cc1 | 0 |
C[n+]1c2ccccc2n2c3ccccc3c(NCc3ccco3)c(C#N)c21.Cc1ccc(S(=O)(=O)[O-])cc1 | 0 |
N#Cc1c(Cl)c2cc([N+](=O)[O-])ccc2n2c1nc1ccccc12 | 0 |
C[n+]1c2ccccc2n2c3ccccc3c(NCCCN3CCOCC3)c(C#N)c21.Cc1ccc(S(=O)(=O)[O-])cc1 | 0 |
COc1ccc(Nc2c(C#N)c3n(c4ccccc24)c2ccccc2[n+]3C)cc1OC.Cc1ccc(S(=O)(=O)[O-])cc1 | 0 |
N#CC(c1nc2ccccc2s1)c1ncccc1[N+](=O)[O-] | 0 |
Cn1c2ccccc2n2c3ncccc3c(=O)c(C#N)c12 | 0 |
Cc1ccc(S(=O)(=O)O)cc1.Cn1c2ccccc2n2c3ccccc3c3n[nH]c(=N)c-3c12 | 0 |
CSc1c(C#N)c2n(c3ccccc3[n+]2C)c2ncccc12.Cc1ccc(S(=O)(=O)[O-])cc1 | 0 |
C[n+]1c2ccccc2n2c3ccccc3c(NCCCn3ccnc3)c(C#N)c21.Cc1ccc(S(=O)(=O)[O-])cc1 | 0 |
COc1cccc(CCNc2c(C#N)c3n(c4ccccc4[n+]3C)c3ncccc23)c1.Cc1ccc(S(=O)(=O)[O-])cc1 | 0 |
Cn1c2ccccc2n2c3ncccc3c(=NCCCC(=O)O)c(C#N)c12 | 0 |
NCCCn1c(Cl)nc2ccccc21 | 0 |
Cn1c2ccccc2n2c3ncccc3c(=S)c(C#N)c12 | 0 |
N=c1[nH]c2c(C(=O)O)c3ccc([N+](=O)[O-])cc3c(=O)n2c2ccccc12 | 0 |
COc1cc(OC)nc(-n2c(N)c(C(=O)O)c3ccc([N+](=O)[O-])cc3c2=O)n1 | 0 |
Nc1c(C(=O)O)c2ccc([N+](=O)[O-])cc2c(=O)n1-c1nc2ccccc2s1 | 0 |
COc1cccc(CCn2c(N)c(C(=O)O)c3ccc([N+](=O)[O-])cc3c2=O)c1 | 0 |
N#CC(c1ccccn1)c1ncccc1[N+](=O)[O-] | 0 |
CC(C)(CNC(=O)C(Cl)=C(Cl)C(=O)O)CNC(=O)C(Cl)=C(Cl)C(=O)O | 0 |
Clc1cccc2[nH]ncc12 | 0 |
O=[N+]([O-])c1ccc2[nH]ncc2c1Cl | 0 |
O=C(NCCCCCCO)c1cccc2cc3ccccc3nc12 | 0 |
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)NCCCN(C)C)n(C)c7)n(C)c6)n(C)c5)cc4)cn3C)cn2C)cn1C | 0 |
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cccc(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)NCCCN(C)C)n(C)c7)n(C)c6)n(C)c5)n4)cn3C)cn2C)cn1C | 0 |
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cccc(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)NCCCN(C)C)n(C)c7)n(C)c6)n(C)c5)c4)cn3C)cn2C)cn1C | 0 |
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cncc(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)NCCCN(C)C)n(C)c7)n(C)c6)n(C)c5)c4)cn3C)cn2C)cn1C | 0 |
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccccc4C(=O)O)cn3C)cn2C)cn1C | 0 |
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N4C(=O)c5ccccc5C4=O)cn3C)cn2C)cn1C | 1 |
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)NCCCN(C)C)n(C)c7)n(C)c6)n(C)c5)nc4)cn3C)cn2C)cn1C | 0 |
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ncccc4C(=O)O)cn3C)cn2C)cn1C | 0 |
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccnc(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)NCCCN(C)C)n(C)c7)n(C)c6)n(C)c5)c4)cn3C)cn2C)cn1C | 0 |
COc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCC(=O)N4)CC2)cc1 | 0 |
COc1ccc(C(=O)N2CCN(c3ccc4c(c3)OCC(=O)N4)CC2)cc1OC | 0 |
COc1ccc(C(=O)N2CCN(c3ccc4[nH]c(=O)oc4c3)CC2)cc1 | 0 |
O=C1COc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2N1 | 0 |
COc1ccc(N2CCN(c3ccc4c(c3)NCC(=O)N4)CC2)cc1 | 0 |
O=C1CNc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2N1 | 0 |
O=C1CNc2cc(N3CCCCC3)ccc2N1 | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(Oc2nc3c(N)cc(C(F)(F)F)cc3nc2-c2ccccc2)cc1)C(=O)OCC | 0 |
COCCN(CCNC(=O)c1cccc2c(N)c3cccc(C)c3nc12)CCOC.Cl | 0 |
CCOC(=O)c1cc2c([nH]1)C(=O)CSC1=C2CCN1Cc1ccccc1 | 0 |
CCOC(=O)c1cc(Br)c(-c2onc(C)c2Br)[nH]1 | 0 |
CCOC(=O)c1cc2c3c(cc(OC)c2[nH]1)N(C(=O)OCC)CC3 | 0 |
CCCN1CC=C(c2cc(C(=O)OCC)[nH]c2-c2cc(C)no2)C1=O | 0 |
CCOC(=O)c1cc(C2(O)CCN(CC(C)CC)C2=O)c(-c2cc(C)no2)[nH]1 | 0 |
C=CCN1CCC(c2cc(C(=O)OCC)[nH]c2-c2cc(C)no2)C1=O | 0 |
CCOC(=O)c1cc(C2CCN(CC(C)CC)C2=S)c(-c2cc(C)no2)[nH]1 | 0 |
CCOC(=O)c1cc2c3c(c(C(C)=O)c(OC)c2[nH]1)N(C(=O)CC)CC3 | 0 |
CCOC(=O)c1cc2c([nH]1)c(OC(C)=O)cc1c2ccn1Cc1ccccc1 | 0 |
CCOC(=O)c1cc2c([nH]1)c(O)cc1c2ccn1Cc1ccccc1 | 0 |
CCOC(=O)c1ccc(C(=O)C(C#N)=C2CCCN2)[nH]1 | 0 |
CCOC(=O)c1cc(C2CCN(Cc3ccccc3)C2=O)c(C(=O)C(=[N+]=[N-])C(C)=O)[nH]1 | 0 |
Cc1cc(-c2ccc(C(=O)C(c3ccccc3)(c3ccccc3)c3ccccc3)[nH]2)on1 | 0 |
CCOC(=O)c1cc(Br)c(-c2cc(C)co2)[nH]1 | 0 |
O=C(O)C=NNC(=S)NC1CCCCC1 | 0 |
CCOc1nc2sc3c(c2c(=O)n1CCSSCCn1c(OCC)nc2sc4c(c2c1=O)CCCC4)CCCC3 | 0 |
NNC(=O)CCCCCCCC(=O)O | 0 |
CCOC(=O)C(CS)NC(=O)CCCCCCCC(=O)NC(CS)C(=O)OCC | 0 |
CCOC(=O)C(CS)NC(=O)CCCCCCCC(=O)O | 0 |
Cc1cc(C)c2c(=N)c3ccccc3n(CCCCCCO)c2n1 | 0 |
Cc1cc(C)c(S(=O)(=O)N(CCCCCCN)OCCCN)c(C)c1.Cl | 0 |
Cl.NCCCCCNOCCCN | 0 |
CC1(C)CC(=O)c2c(nc3c(ccc4ccccc43)c2-c2ccc(NC(=O)CCC(=O)Nc3ccc(-c4c5c(nc6c4ccc4ccccc46)CC(C)(C)CC5=O)cc3)cc2)C1 | 0 |
CC1(C)CC(=O)c2c(nc3c(ccc4ccccc43)c2-c2ccc(NC(=O)CCCC(=O)Nc3ccc(-c4c5c(nc6c4ccc4ccccc46)CC(C)(C)CC5=O)cc3)cc2)C1 | 0 |
CC1(C)CC(=O)c2c(nc3c(ccc4ccccc43)c2-c2ccc(NC(=O)CCCCC(=O)Nc3ccc(-c4c5c(nc6c4ccc4ccccc46)CC(C)(C)CC5=O)cc3)cc2)C1 | 0 |
CC1(C)CC(=O)c2c(nc3c(ccc4ccccc43)c2-c2ccc(NC(=O)CCCCCCCCC(=O)Nc3ccc(-c4c5c(nc6c4ccc4ccccc46)CC(C)(C)CC5=O)cc3)cc2)C1 | 0 |
CC1(C)CC(=O)c2c(nc3ccc4ccccc4c3c2-c2ccc(NC(=O)CCC(=O)Nc3ccc(-c4c5c(nc6ccc7ccccc7c46)CC(C)(C)CC5=O)cc3)cc2)C1 | 0 |
CC1(C)C2Cc3cc4nc5ccccn5c4cc3C1C2 | 0 |
OCCCCCCCCCCCOc1ccc(C2OCC3(CO2)COC(c2ccc(OCCCCCCCCCCCO)cc2)OC3)cc1 | 0 |
OCCCCCCCCCCCOc1ccc(C2OCC3(CC=CCC3)CO2)cc1 | 0 |
O=[N+]([O-])c1ccc(NN=Cc2ccc(OCCCCCCCCCCCO)cc2)c([N+](=O)[O-])c1 | 0 |
CCCCCCCCCCCCOCC1(COCCCCCCCCCCCC)COC(c2ccc(N)cc2)OC1 | 0 |
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)c4ccccc4SSc4ccccc4C(=O)Nc4ccc(S(=O)(=O)c5ccc(NS(=O)(=O)c6ccc(NC(C)=O)cc6)cc5)cc4)cc3)cc2)cc1 | 1 |
O=C(Nc1ccc(S(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccccc3[N+](=O)[O-])cc2)cc1)c1ccccc1SSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccccc3[N+](=O)[O-])cc2)cc1 | 1 |
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)c4ccccc4SSc4ccccc4C(=O)Nc4ccc(S(=O)(=O)c5ccc(NC(=O)c6ccc(OC)cc6)cc5)cc4)cc3)cc2)cc1 | 1 |
CCCC(=O)Sc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1 | 1 |
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SC(C)=O)cc1 | 1 |
COc1ccc(C(=O)Sc2ccccc2C(=O)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)cc1 | 1 |
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SC(=O)c2ccccc2)cc1 | 1 |
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SC(=O)CCCCBr)cc1 | 1 |
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)c3ccc(-n4sc5ccccc5c4=O)cc3)cc2)cc1 | 1 |
CC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1 | 0 |
COC(=O)c1cc(C(=CCCN=[N+]=[N-])c2cc(Br)c(OC)c(C(=O)OC)c2)cc(Br)c1OC | 1 |
CCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1NC(=O)CC | 1 |
CN1Cc2ccccc2S(=O)(=O)n2cccc2C1=O | 0 |
O=C1NCc2ccccc2S(=O)(=O)n2cccc21 | 0 |
Cc1cc2[n-][n+]3ncc(-c4ccccc4)n3c2cc1[N+](=O)[O-] | 0 |
COC(=O)c1cc(NC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)nc(SC)c1C(=O)OC | 0 |
CN(C)CCCNc1nnc(NCCCN(C)C)c2c(=O)c3sccc3[nH]c12.Cl | 0 |
COC(=O)C(C#N)=C(N)c1c(C)c2ccccc2oc1=N | 0 |
COc1c(Sc2c(SCSc3cnc4ccccc4c3Sc3cnc4ccccc4c3OC)cnc3ccccc23)cnc2ccccc12 | 0 |
O=c1c(Sc2c(SCSc3cnc4ccccc4c3Sc3c[nH]c4ccccc4c3=O)cnc3ccccc23)c[nH]c2ccccc12 | 0 |
CC(C)(Oc1ccc(C2CC2Cl)cc1)C(=O)O | 0 |
COC(=O)C=C1SC2(OC1=Nc1ccccc1)C1CC3CC(C1)CC2C3 | 0 |
CCN(CC)C(=S)N=C(SC(=S)N(CC)CC)c1ccccc1 | 0 |
CCOC(=O)Nc1nn(C)c(=NCc2ccccc2)s1 | 0 |
CCOC(=O)NC(=S)NN(C)C1=NCC(C)(C)S1 | 0 |
Cc1cnc2sn(-c3ccc(Br)cc3)c(=O)c2c1 | 0 |
O=c1c2cccnc2sn1-c1ccc(Br)cc1 | 0 |
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