smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1ccc(-c2c(N)n(-c3cc(OC)cc(OC)c3)c(=O)c3cc([N+](=O)[O-])ccc23)cc1 | 0 |
Cn1c2ccccc2n2c(=O)c3cc([N+](=O)[O-])ccc3c(C#N)c12 | 0 |
Cn1c2ccccc2n2c3ccccc3c(=S)c(C#N)c12 | 0 |
COc1cc(OC)nc(Nc2c(C#N)c3nc4ccccc4n3c3ccccc23)n1 | 0 |
N#Cc1c(OCCF)c2ccccc2n2c1nc1ccccc12 | 0 |
N#Cc1c(N2CCC(O)C2)c2ccccc2n2c1nc1ccccc12 | 0 |
COc1cccc(N2N=C3c4ccccc4-n4c(nc5ccccc54)C3C2N)c1 | 0 |
N#Cc1c(Nc2nc3ccccc3s2)c2ccccc2n2c1nc1ccccc12 | 0 |
CSc1c(C#N)c2n(c3ccccc13)c1ccccc1[n+]2C.Cc1ccc(S(=O)(=O)[O-])cc1 | 0 |
OC(c1cc2ccccc2[nH]1)C1(c2cccnc2)SCCCS1 | 0 |
C=C(C(=O)OC)c1cc2ccccc2n1S(=O)(=O)c1ccccc1 | 0 |
O=[N+]([O-])c1ccc2nc3ccc([N+](=O)[O-])cn3c2c1 | 0 |
O=[N+]([O-])c1cccc(-c2cn3c(n2)Cc2ccccc2C3)c1 | 0 |
COC(=O)c1nn2ccc3ccccc3c2c1C(=O)OC | 0 |
COC(=O)c1cnn2c1ccc1ccccc12 | 0 |
O=[N+]([O-])c1ccc(C(Nc2ccccc2)P(c2ccccc2)c2ccccc2)cc1 | 0 |
NC1=CN2c3ccccc3N(CC(=O)N3CCOCC3)C2C=C1 | 0 |
CC(=O)Nc1ccc2c(c1)nc1c3ccccc3ccn21 | 0 |
CCC1CN(C(=O)c2ccccc2)C(Cc2c[nH]c3ccccc23)C(=O)C1CC(=O)OC | 0 |
CCOC(=O)CC1CCN(C(=O)c2ccccc2)C2Cc3c([nH]c4ccccc34)C12C[N+](=O)[O-] | 0 |
Cc1cc(-c2c(Br)cc(C(=O)O)n2C)on1 | 0 |
CC(C)(C)OC(=O)C(C#N)C(=O)c1ccc(C(=O)O)[nH]1 | 0 |
O=C1CC(c2ccc[nH]2)=NN1c1ccccc1 | 0 |
CCOC(=O)c1cc(I)c(-c2cc(C)no2)n1C | 0 |
Cc1cc(-c2ccc(C(=O)C(Cl)(Cl)Cl)[nH]2)on1 | 0 |
O=C1C(=C2CCCN2)C(c2ccc[nH]2)=NN1c1ccccc1 | 0 |
CCOC(=O)c1ccc(-c2cc(C)[nH]n2)[nH]1 | 0 |
CCOC(=O)c1cc(Br)c(-c2cc(C)no2)[nH]1 | 0 |
CCOC(=O)c1ccc(-c2cc(C)no2)[nH]1 | 0 |
C=CCN1CCC(O)(c2cc(C(=O)OCC)[nH]c2-c2cc(C)no2)C1 | 0 |
COC(=O)c1cc(Br)c(C(=O)C(Cl)(Cl)Cl)[nH]1 | 0 |
O=[N+]([O-])c1ccc(C2=Cc3ccc4ccccc4[n+]3[N-]C2)cc1 | 0 |
O=C(O)c1c(-c2ccccc2)nn2c1ccc1ccccc12 | 0 |
CCOC(=O)c1c(C)nn2c1ccc1ccccc12 | 0 |
C=C(c1cccn1S(=O)(=O)c1ccccc1)c1cccn1S(=O)(=O)c1ccccc1 | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1=CC#N | 0 |
Cc1cn(C2CC(COCc3ccccc3)N(CCO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O | 0 |
Cc1c(Cc2ccccc2)n(C(C)OCCN(OC(=O)Oc2ccccc2)C(=O)Oc2ccccc2)c(=O)[nH]c1=O | 0 |
CC(C)(C)[Si](C)(C)OC1C(=CC#N)C(n2ccc(=O)[nH]c2=O)OC1CO | 0 |
COC(=O)C1OC12C(CO[Si](C)(C)C(C)(C)C)OC(n1ccc(=O)[nH]c1=O)C2O[Si](C)(C)C(C)(C)C | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C12OC2C(N)=O | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C12OC2CO | 0 |
Cc1cn(C2CC(COCc3ccccc3)N(CCO)O2)c(=O)[nH]c1=O | 0 |
Cc1cn(C(C)OCCO[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O | 0 |
Cc1cn(C2OC(CO)C(CC(N)=O)C2O)c(=O)[nH]c1=O | 0 |
CCc1c(Cc2ccccc2)n(COCCO)c(=O)[nH]c1=O | 1 |
Cc1c(Cc2ccccc2)n(C(C)OCCN(O)C(N)=O)c(=O)[nH]c1=O | 0 |
Cc1cn(COCCN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O | 0 |
Cc1cn(C2CC(NC(=O)NO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O | 0 |
Cc1c(Cc2ccccc2)n(C(C)OCCN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O | 0 |
CSCCC1OCC2OC(n3ccc(=O)[nH]c3=O)CC2N1O | 0 |
Cc1c(Cc2ccccc2)n(C(C)OCCN2C(=O)C=CC2=O)c(=O)[nH]c1=O | 0 |
CCc1c(Cc2ccccc2)n(COCCC[Se]c2ccccc2)c(=O)[nH]c1=O | 1 |
Cc1cn(C2CC(N(O)C3C4CC5CC(C4)CC3C5)C(CO)O2)c(=O)[nH]c1=O | 0 |
CC(C)(C)[Si](C)(C)OC1C(C[N+]([O-])=NNc2ccc([N+](=O)[O-])cc2)OC(n2ccc(=O)[nH]c2=O)C1O[Si](C)(C)C(C)(C)C | 0 |
Cc1cn(C2CC([N+](=O)[N-]Nc3ccc([N+](=O)[O-])cc3)C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O | 0 |
CC(C)=CC1CC(n2cc(C)c(=O)[nH]c2=O)ON1CCO | 0 |
Cc1cn(COCC[Se]c2ccccc2)c(=O)[nH]c1=O | 0 |
Oc1ccc2c(c1)-c1c(c3ccccc3n1CCN1CCOCC1)CC2 | 0 |
Oc1ccc2c(c1)CCc1c-2n(CCN2CCOCC2)c2ccc(O)cc12 | 0 |
CC(Cn1c2c(c3cc(O)ccc31)CCc1ccc(O)cc1-2)N(C)C | 0 |
Oc1ccc2c(c1)c1c(n2CCN2CCOCC2)-c2ccccc2CC1 | 0 |
COC(=O)C1C2C=CC(C2)N1S(=O)(=O)c1ccccc1 | 0 |
CN(C)CCNc1ccc2c(=O)n(CCN(C)C)c(=O)n3c4ccccc4c(=O)c1c23 | 0 |
CN(C)CCN(C)c1ccc2c(=O)n(CCN(C)C)c(=O)n3c4ccccc4c(=O)c1c23 | 0 |
CN(C)CCNc1ccc2c(=O)n(CCN(C)C)c(=O)n3c4ccc(O)cc4c(=O)c1c23 | 0 |
CN(C)CCn1c(=O)c2ccc(NCCNCCO)c3c(=O)c4cc(O)ccc4n(c1=O)c23 | 0 |
CN1C(=O)CC(=O)N1C(=Cc1ccccc1)c1ccccc1 | 0 |
O=C1CC(=O)N(c2ccccc2)N1C(=Cc1ccccc1)c1ccccc1 | 0 |
CC(=C(c1ccccc1)c1ccccc1)N1C(=O)CC(=O)N1C | 0 |
CC(=Cc1ccccc1)n1c(=O)cc(C)n1C | 0 |
CCc1cc(=O)n(C(C)=Cc2ccccc2)n1C | 0 |
CC1(C)CC(=O)c2c(nc3ccc4ccccc4c3c2-c2ccc(NC(=O)CCCC(=O)Nc3ccc(-c4c5c(nc6ccc7ccccc7c46)CC(C)(C)CC5=O)cc3)cc2)C1 | 0 |
CC1(C)CC(=O)c2c(nc3ccc4ccccc4c3c2-c2ccc(NC(=O)CCCCC(=O)Nc3ccc(-c4c5c(nc6ccc7ccccc7c46)CC(C)(C)CC5=O)cc3)cc2)C1 | 0 |
CC1(C)CC(=O)c2c(nc3ccc4ccccc4c3c2-c2ccc(NC(=O)CCCCCCCCC(=O)Nc3ccc(-c4c5c(nc6ccc7ccccc7c46)CC(C)(C)CC5=O)cc3)cc2)C1 | 0 |
O=[N+]([O-])C(=Cc1ccccc1)C(=Cc1ccccc1)[N+](=O)[O-] | 0 |
O=[N+]([O-])C(=Cc1cccc2ccccc12)C(=Cc1cccc2ccccc12)[N+](=O)[O-] | 0 |
O=[N+]([O-])C(=Cc1cccs1)C(=Cc1cccs1)[N+](=O)[O-] | 0 |
COc1ccc(C=C(C(=Cc2ccc(OC)cc2)[N+](=O)[O-])[N+](=O)[O-])cc1 | 0 |
Cc1cc(C)c(C=C(C(=Cc2c(C)cc(C)cc2C)[N+](=O)[O-])[N+](=O)[O-])c(C)c1 | 0 |
CCC=C(C(=CCC)[N+](=O)[O-])[N+](=O)[O-] | 0 |
O=[N+]([O-])C(=CC1CCCCC1)C(=CC1CCCCC1)[N+](=O)[O-] | 0 |
Cc1cc(C)c(S(=O)(=O)N(CCCN)OCCCN)c(C)c1.Cl | 0 |
Cc1cc(C)c(S(=O)(=O)N(CCCCCN)OCCCN)c(C)c1.Cl | 0 |
Br.NCCCCNOCCCN | 0 |
Cc1cc(C)c(S(=O)(=O)N(CCCCN)OCCCN)c(C)c1.Cl | 0 |
COc1cccc(CC2Cc3ccccc3CC(=O)N2)c1 | 0 |
COc1cc(CCCl)c(CC2=NCCc3cc(OC)c(OC)cc32)cc1OC.Cl | 0 |
COc1ccc2c(c1)CCN=C2Cc1cc(OC)c(OC)cc1CCCl.Cl | 0 |
COc1cc2c(cc1OC)-c1cc3ccccc3c[n+]1CC2.[Cl-] | 0 |
COc1cc2c(cc1OC)-c1cc3ccccc3c(=O)n1CC2 | 0 |
COc1cc2c(cc1OC)-c1cc3cc(OC)c(OC)cc3c(=O)n1CC2 | 0 |
COc1ccc2c(c1)CC1Cc3ccccc3CCN1C2 | 0 |
COc1ccc(C(=C2C=CC=C2)c2ccc(OC)cc2)cc1 | 0 |
CCn1cc[n+]([Pt-2]2([n+]3ccn(CC)c3)[OH+]C(=O)CC(O)C(=O)[OH+]2)c1 | 0 |
O=C1CC(O)C(=O)[OH+][Pt-2]2(NCCN2)[OH+]1 | 0 |
CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2CCC(COP(=O)(O)OCC3CCC(n4cnc5c(O)ncnc54)O3)O2)c(=O)n1 | 1 |
Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)OCC3CCC(n4ccc(=N)[nH]c4=O)O3)O2)c(=O)[nH]c1=O | 1 |
CCC(C)C(NC(=O)CNC(=O)C(Cc1c[nH]cn1)NC(=O)C(NC(=O)C(CS)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(=O)NC1OC(CO)C(O)C(O)C1NC(C)=O)NC(=O)C(NC(=O)C(CS)NC(=O)C1CCCN1C(=O)CNC(=O)C(NC(=O)CN)C(C)O)C(C)O)C(C)C)C(C)O)C(C)C)C(C)O)C(=O)NC(CCCNC(=N)N)C(N)=O | 0 |
CCC(C)C(NC(=O)CNC(=O)C(Cc1c[nH]cn1)NC(=O)C(NC(=O)C(CS)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C1CCCN1C(=O)CNC(=O)C(NC(=O)CN)C(C)O)C(C)O)C(C)C)C(C)O)C(C)C)C(C)O)C(=O)NC(CCCNC(=N)N)C(N)=O | 0 |
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