smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2cc(Br)ccc2O)cc1 | 0 |
COc1cc(C2C(Cl)C(=O)N2NC(=O)c2ccc(NC(C)=O)cc2)cc(OC)c1OC | 0 |
CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccc(Cl)cc2)cc1 | 0 |
CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2cccc([N+](=O)[O-])c2)cc1 | 0 |
O=c1c2c(nc3n1CCC3)sc1c(O)c(Br)ccc12 | 0 |
O=C(O)c1n[nH]c(O)c1N=Nc1ccc(C=Cc2ccc(N=Nc3c(C(=O)O)n[nH]c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH] | 0 |
O=C([O-])c1n[nH]c2c1N=[N+](c1ccc(C=Cc3ccc([N+]4=Nc5c(C(=O)[O-])n[nH]c5[OH+][Cu-]4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1)[Cu-][OH+]2.[Na+] | 0 |
O=S(=O)([O-])c1ccc2c3c(ccc2c1)[OH+][Cu-][N+](c1ccc(C=Cc2ccc([N+]4=Nc5c(ccc6cc(S(=O)(=O)[O-])ccc56)[OH+][Cu-]4)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1)=N3.[Na+] | 1 |
O=S(=O)([O-])c1cc([N+]2=Nc3cc(S(=O)(=O)[O-])c4cccc5c4c3N[Cu-2]2[OH+]S5(=O)=O)ccc1C=Cc1ccc([N+]2=Nc3cc(S(=O)(=O)[O-])c4cccc5c4c3N[Cu-2]2[OH+]S5(=O)=O)cc1S(=O)(=O)[O-].[Na+] | 1 |
C[N+](C)(C)C.O=S(=O)([O-])c1cc(N=Nc2cc(S(=O)(=O)[O-])c3cccnc3c2O)ccc1C=Cc1ccc(N=Nc2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1S(=O)(=O)[O-] | 1 |
O=S(=O)(O)c1cc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)ccc1C=Cc1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1S(=O)(=O)O.[LiH] | 1 |
CC(=O)c1cccc(N2COC(C)(C)c3nc4ccccc4n3C2)c1 | 0 |
CC1(C)OCN(c2ccc(Cl)cc2)Cn2c1nc1ccccc12 | 0 |
CC1(C)OCN(c2ccc(N3CCOCC3)cc2)Cn2c1nc1ccccc12 | 0 |
CC1(C)OCN(c2ccc(S(N)(=O)=O)cc2)Cn2c1nc1ccccc12 | 0 |
Cc1c(C=NNC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C | 0 |
COc1ccc(C(=O)NN=Cc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 | 0 |
Cc1c(C=NNC(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C | 0 |
Cc1c(C=NNC(=O)c2ccccc2O)c(=O)n(-c2ccccc2)n1C | 0 |
Cc1c(-c2nnc(-c3ccccc3)o2)c(=O)n(-c2ccccc2)n1C | 0 |
COc1ccc(-c2nnc(-c3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc1 | 0 |
Cc1c(-c2nnc(-c3ccc(Cl)cc3)o2)c(=O)n(-c2ccccc2)n1C | 0 |
Cc1c(C=NNC(=O)c2cc(Br)cc(Br)c2O)c(=O)n(-c2ccccc2)n1C | 0 |
c1ccc2c(c1)nnn2CNc1ccc(N2CCOCC2)cc1 | 0 |
c1ccc2c(c1)nnn2CNc1ccc(N2CCCCC2)cc1 | 0 |
CC(=O)c1cccc(NCn2nnc3ccccc32)c1 | 0 |
O=C(c1ccccc1)c1cc(Cl)ccc1NCn1nnc2ccccc21 | 0 |
C=CCCCCCCCCCP(=O)(c1ccccc1)c1ccc2c(c1)OCCOCCOCCOCCO2 | 0 |
CC[n+]1c(C=Cc2cc(C(=O)OC)n3c2sc2ccccc23)sc2ccccc21.[I-] | 0 |
COP(=O)(OC)C(NC(=O)C(F)(F)F)(c1ccccc1)C(F)(F)F | 0 |
N#CC(=Cc1ccc2[nH]ccc2c1)C(N)=C(C#N)C#N | 0 |
CC(C)=CCCC1(C)C=Cc2c(cc(O)c3c(=O)c4cccc(O)c4oc23)O1 | 0 |
CSCC(NC(=O)COc1cccc2cnccc12)C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSCC1C(=O)NC(C)(C)C | 1 |
O=C1OC2(OC2c2ccccc2)c2ccccc21 | 0 |
COc1cc2cc3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C(=O)CCCC(=O)O | 0 |
COc1cc2cc3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C(=O)CCC(=O)O | 0 |
O=c1n(C2CCCCC2)c(=C(Cl)Cl)c(=C(Cl)Cl)n1C1CCCCC1 | 0 |
CCSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(C(=O)O)cc1 | 0 |
CCOC(=O)c1ccc(-n2c(SCC)nc3sc(C)c(C)c3c2=O)cc1 | 0 |
O=C1NC2OC(C(O)CO)C(O)C2O1 | 0 |
O=C1NC2OC(CO)C(O)C(O)C2O1 | 0 |
O=C1NC2OCC(O)C(O)C2O1 | 0 |
CN1CCOC(C(NC(=O)c2ccccc2)c2ccccc2)C1=O | 0 |
CCOC(=O)C1C(C(=O)OCC)C2c3ncccc3-c3ccccc3N2C1C(=O)OCC | 0 |
Cn1c2c(O)c(O)ccc2c(=O)c2c(O)cc3c(c21)C=CC(C)(C)O3 | 0 |
C[N+](C)(Cc1ccc(NC(=O)CCCC(=O)ON2C(=O)CCC2=O)cc1)c1ccccc1.[Br-] | 0 |
COc1ccc(C=CC(=O)C(C)C)cc1 | 0 |
Cc1ccc(C=CC(=O)C(C)C)cc1 | 0 |
Br.CCN1CCC(O)(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)C1 | 0 |
CC(C)C(=O)C=Cc1ccc(Br)cc1 | 0 |
CC(C)C(=O)C=Cc1ccc(Cl)cc1 | 0 |
Clc1ccc(C=NN=Cc2ccc(Cl)cc2)cc1 | 0 |
O=C(OCC=C1C=C(OC(=O)c2ccccc2)C(=NN(C(=O)c2ccccc2)c2ccccc2)O1)c1ccccc1 | 0 |
CC(C)C(=O)C=Cc1ccccc1 | 0 |
CC(C)C(=O)C=Cc1ccc(Cl)c(Cl)c1 | 0 |
CC(=O)OC1SC(c2c(F)cccc2F)n2c1nc1ccccc12 | 1 |
Cc1cc(C)c(S(=O)(O)=[OH+])c(C)c1.N[S+]1Cc2nc3ccccc3n2C1c1c(F)cccc1F | 1 |
CN=S(=O)(c1ccccc1)c1ccccc1 | 1 |
C1OC1C1CCC(C2CCC(C3CO3)O2)O1 | 0 |
CCCCCCCCCCC(OC(C)=O)C1CCC(C2CCC(C(O)CC#CC=CCCCCCCCC3(Sc4ccccc4)CC(C)OC3=O)O2)O1 | 0 |
COc1ccc(C23c4ccc(OC)cc4CC2(c2ccc([N+](=O)[O-])cc2)Cc2cc(OC)ccc23)cc1 | 0 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OCCCCN(O)CCCSC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC12C | 0 |
Cc1cn(C2CC3C(COCN3O)O2)c(=O)[nH]c1=O | 1 |
Cc1cn(C2CC(N(O)Cc3ccccc3)C(CO)O2)c(=O)[nH]c1=O | 0 |
CC1(C)OC2OC3COP(=O)(N(CCCl)CCCl)OC3C2O1 | 0 |
CC1Cn2c(=O)[nH]c3cccc(c32)NC1=O | 0 |
CN1C(=O)CN2C(Cl)(Cl)C2(c2ccccc2)c2cc(Cl)ccc21 | 0 |
CN(C)C(=O)OC1C(=O)N(C)c2ccc(Cl)cc2C2(c3ccccc3)N1C2(Cl)Cl | 0 |
O=C1CN2C(Cl)(Cl)C2(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F | 0 |
C#CCN1C(=O)CN2C(Cl)(Cl)C2(c2ccccc2)c2cc(Cl)ccc21 | 0 |
O=C1CN2C(Cl)(Cl)C2(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1 | 0 |
CN1C(=O)CN2C(Cl)(Cl)C2(c2ccccc2F)c2cc([N+](=O)[O-])ccc21 | 0 |
O=C(C=C(O)C(=O)O)C=C(O)c1ccccc1 | 0 |
CC(O)C(=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O | 0 |
CC(=O)O.CCN(CC)CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CN(CC)CC)cc1C2=O | 0 |
CC(=O)O.O=C(CCN1CCCCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3)cc1C2=O | 0 |
CC(=O)O.CCN(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN(CC)CC)cc1C2=O | 0 |
CC(=O)O.O=C(CCN1CCCCC1CCO)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3CCO)cc1C2=O | 0 |
CC(=O)O.O=C(CCN1CCC(CCO)CC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCC(CCO)CC3)cc1C2=O | 0 |
CC(=O)O.O=C(CCN1CCCCC1CO)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3CO)cc1C2=O | 0 |
O=C(CCN(CCO)CCO)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN(CCO)CCO)cc1C2=O | 0 |
CI.O=C(CCC1CCCCN1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3)cc1C2=O | 0 |
COC(=O)CCC(NC(=O)C(C)NC(=O)COC1C(O)C(OC(=O)CCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)OC(OCc2ccccc2)C1NC(C)=O)C(N)=O | 0 |
CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)OCCNCCCNc1ccc([N+](=O)[O-])c2[nH]c3ccccc3c(=O)c12)C(N)=O | 0 |
CCC(COC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(OCc2ccccc2)C1NC(C)=O)C(N)=O)NC1c2ccccc2Nc2cccc([N+](=O)[O-])c21 | 0 |
COC(=O)CCC(NC(=O)C(C)NC(=O)COC1C(O)C(COC(=O)CCCCCCCCCCNC(=O)c2ccc([N+](=O)[O-])c3[nH]c4cc(Br)ccc4c(=O)c23)OC(OCc2ccccc2)C1NC(C)=O)C(N)=O | 0 |
CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)OCCCNC1c2ccccc2Nc2cccc([N+](=O)[O-])c21)C(N)=O | 0 |
N#Cc1nn(-c2ccc(Cl)cc2)c(=N)c2c(N)n3nc(-c4ccccc4)cc3nc12 | 0 |
COc1ccc(-n2nc3c(=N)[nH]nc-3nc2-c2ccccc2)cc1 | 0 |
Cl.Cn1cnc(CCc2ccccc2)n1 | 0 |
Cl.Cn1ncnc1CCc1ccccc1 | 0 |
O=S(=O)(c1ccccc1)n1cnc(CCc2ccccc2)n1 | 0 |
Cl.Clc1ccc(CCn2cncn2)cc1 | 0 |
OC(Cn1cncn1)(Cn1cncn1)c1ccc(Cl)cc1Cl | 0 |
Cl.Cn1ccnc1CCc1ccc(Cl)c(Cl)c1 | 0 |
Cl.Cn1ccnc1CCc1c(Cl)cccc1Cl | 0 |
COc1ccc2ccccc2c1CN1CCOCCOCCN(Cc2c(OC)ccc3ccccc23)CCOCCOCC1 | 0 |
CCCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCCC)c4c3O)c(O)c12 | 0 |
CC1=C(C2=C(C)C(=O)c3c(c(C=O)c(O)c(O)c3C(C)C)C2=O)C(=O)c2c(C=O)c(O)c(O)c(C(C)C)c2C1=O | 0 |
CCc1c(O)c(O)c(C(C)=O)c2c(O)c(-c3c(C)cc4c(CC)c(O)c(O)c(C(C)=O)c4c3O)c(C)cc12 | 0 |
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