smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cl.O=C(C=Cc1ccccc1)CCN1CCCC1 | 0 |
Cc1ccc(-n2c(Cn3nnc(-c4cccnc4)n3)nn(C3OC(COC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)c2=S)cc1 | 0 |
COc1ccc(-n2c(Cn3nnc(-c4cccnc4)n3)nn(C3OC(COC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)c2=S)cc1 | 0 |
Cc1ccc(-n2c(Cn3nnc(-c4cccnc4)n3)nn(C3OC(COC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)c2=S)cc1C | 0 |
O=C(OCC1OC(n2nc(Cn3nnc(-c4cccnc4)n3)n(-c3cccc4ccccc34)c2=S)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 | 0 |
O=C(NNC(=S)Nc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12 | 0 |
Cc1cccc(NC(=S)NNC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1 | 0 |
Cc1ccc(NC(=S)NNC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 | 0 |
O=C(NNC(=S)Nc1cccc(Cl)c1)c1cc(-c2ccccc2)nc2ccccc12 | 0 |
O=C(NNC(=S)Nc1ccc(Cl)cc1)c1cc(-c2ccccc2)nc2ccccc12 | 0 |
COc1ccccc1NC(=S)NNC(=O)c1cc(-c2ccccc2)nc2ccccc12 | 0 |
COc1ccc(NC(=S)NNC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 | 0 |
O=C(NNC(=S)Nc1ccc(Br)cc1)c1cc(-c2ccccc2)nc2ccccc12 | 0 |
Cc1ccc(NC(=S)NNC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1C | 0 |
CC[N+]1(CC)CCN[Co-4]123([OH+]C(=O)[OH+]2)[OH+]C(=O)[OH+]3.[K+] | 0 |
CC[N+]1(CC)CCN[Co-4]123([OH+]C(=O)C(=O)[OH+]2)[OH+]C(=O)C(=O)[OH+]3.[K+] | 0 |
CC1=[O+][Co-4]23(NCCN2CCCNC(=O)c2cccc4cc5ccccc5nc24)([O+]=C(C)C(C)=C(C)[OH+]3)[OH+]C(C)=C1C.[O-][Cl+3]([O-])([O-])[O-] | 0 |
O=C(NC(CO)CO)c1ccc2cc(C(=O)N3CC(CCl)c4ccc([N+](=O)[O-])cc43)[nH]c2c1 | 0 |
COC(=O)c1ccc(NCc2cc(O)ccc2O)cc1O | 0 |
CCCc1cc(=O)oc2c3c(cc(OS(=O)(=O)c4ccc(C)cc4)c12)OC(C)C(C)C3=O | 0 |
CCCc1cc(=O)oc2c3c(cc(OC(C)COC)c12)OC(C)C(C)C3O | 1 |
CCCc1cc(=O)oc2c3c(c4c(c12)OC(N)=C(C#N)C4c1ccccc1)OC(C)C(C)C3=O | 0 |
O=c1cc[nH]c(=O)n1C1CCC(CO)O1 | 0 |
NP(=O)(OCc1ccc([N+](=O)[O-])s1)N(CCBr)CCBr | 0 |
NP(=O)(OCc1ccc([N+](=O)[O-])o1)N(CCBr)CCBr | 0 |
NP(=O)(OCC1=CC(=O)c2ccccc2C1=O)N(CCBr)CCBr | 0 |
CCN1CCC(O)(C=Cc2cccc(C)c2)C(C(=O)C=Cc2cccc(C)c2)C1.Cl | 0 |
CCCCCCCCCCCCCCCC1C[N+](C)(C)CCOP(C)(=O)O1.[Br-] | 0 |
CCCCCCCCCCCCCCCC(O)C[N+](C)(C)CCO.[I-] | 0 |
O=c1[nH]c(=O)n(COCc2ccccc2)c2ccccc12 | 0 |
O=c1[nH]c(=O)n(COCc2ccccc2)c2ccc(Br)cc12 | 0 |
CCCCOCn1c(=O)[nH]c(=O)c2ccccc21 | 0 |
CCCCOCn1c(=O)[nH]c(=O)c2cc(Br)ccc21 | 0 |
O=c1[nH]c(=O)n(COCc2ccccc2)c2ccc([N+](=O)[O-])cc12 | 0 |
Cl.O=c1c2ccccc2ncn1COCc1ccccc1 | 0 |
Cl.O=c1c2cc(Br)ccc2ncn1COCc1ccccc1 | 0 |
O=c1[nH]c(=O)n(COCCO)c2ccc(Br)cc12 | 0 |
CC12C3C4C1C1C2C3C41CO | 0 |
O=[N+]([O-])c1ncn(F)c1[N+](=O)[O-] | 0 |
O=[N+]([O-])c1cn(F)c([N+](=O)[O-])n1 | 0 |
O=[N+]([O-])c1nc(Br)n(F)c1[N+](=O)[O-] | 0 |
O=[N+]([O-])c1nc(-c2nc([N+](=O)[O-])c([N+](=O)[O-])[nH]2)[nH]c1[N+](=O)[O-] | 0 |
COc1ccc(N=NC(=O)NC(CC(C)C)C(N)=O)cc1 | 0 |
COc1ccc(-n2c(=O)[nH]n(C(C)=O)c2=O)cc1 | 0 |
CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O)(CCC1C4CC(O)C2(Cl)CC=CC(=O)C12C)C(=O)OC35C | 0 |
CC(=O)NC1C(OC2C(CO)OC(OCC3OC(n4ccc(=N)[nH]c4=O)C(O)C3O)C(NC(C)=O)C2O)OC(CO)C(O)C1O | 0 |
CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)c1nc(C(N)=O)cs1 | 0 |
CSCCCNC(=O)c1csc(-c2csc(C(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)n2)n1 | 0 |
CNc1ccccc1S(=O)(=O)c1ccccc1C(F)(F)F | 0 |
CNc1ccc(C)cc1S(=O)(=O)c1ccc(OC)cc1 | 0 |
CNc1ccccc1S(=O)(=O)c1cc(Cl)ccc1OC | 1 |
CNc1ccc(Cl)cc1S(=O)(=O)c1ccc(OC)cc1 | 0 |
CNc1ccc(Cl)cc1S(=O)(=O)c1ccccc1Br | 0 |
COC(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1cc(N(C)C)cc(CNC(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)OC)n1 | 0 |
COC(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1cc(N(C)C)cc(CNC(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)OC)n1.[Zn] | 0 |
CN(C)c1cc(CNC(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)O)nc(CNC(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)O)c1.[Zn] | 0 |
CN(C)c1cc(CNC(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)O)nc(CNC(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)O)c1 | 0 |
CN(C)c1cc(CNCCc2c[nH]cn2)nc(CNCCc2c[nH]cn2)c1 | 0 |
CN(C)CCCNCc1cc(N(C)C)cc(CNCCCN(C)C)n1 | 0 |
CN(C)c1cc(CNCCS)nc(CNCCS)c1.Cl | 0 |
CN(C)c1cc(CNCCSC(C)(C)C)nc(CNCCSC(C)(C)C)c1 | 0 |
CN(C)c1cc(CNCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)nc(CNCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)c1 | 0 |
CN(C)c1cc(CN(CCSS(=O)c2ccccc2[N+](=O)[O-])S(=O)c2ccccc2[N+](=O)[O-])nc(CN(CCSS(=O)c2ccccc2[N+](=O)[O-])S(=O)c2ccccc2[N+](=O)[O-])c1 | 0 |
COC(=O)C(CCSC)NCc1cc(N(C)C)cc(CNC(CCSC)C(=O)OC)n1 | 0 |
COC(=O)CNCc1cc(N(C)C)cc(CNCC(=O)OC)n1 | 0 |
CC1=CC(=O)c2c(O)cccc2C1=O | 0 |
CC1CC(O)C2(O)OC3CC4(C=O)C(CC=C5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)CC3OC2O1 | 0 |
COc1cc2cc(C(=O)N3CC(CCl)c4ccc(NO)cc43)[nH]c2c(OC)c1OC | 0 |
COc1cc2cc(C(=O)N3CC(CCl)c4ccc(NCCN)cc43)[nH]c2c(OC)c1OC.Cl | 0 |
C=C1CN(C(=O)c2cc3cc(OC)c(OC)c(OC)c3[nH]2)c2cc([N+](=O)[O-])ccc21 | 0 |
C#CCn1c(I)cc2c(c1=O)COC(=O)C2(O)CC | 0 |
C=CC(C)(C)NC(C(=O)N1CCCC1c1nc(-c2nc(C(=O)OCC=C(C)C)c(C)o2)c(C)o1)C(C)C | 0 |
C[N+]12CCCCC1C(CN1C(=O)c3ccccc3C1=O)CCC2.[I-] | 0 |
COc1ccccc1C(=O)NCC1CCCN2CCCCC12 | 0 |
C[N+]12CCCCC1C(CN1C(=O)Cc3c4ccccc4c(c4ccccc34)CC1=O)CCC2.[I-] | 0 |
O=C(O)c1ccccc1C(=O)OCC1CCCN2CCCCC12 | 0 |
CC(C)(C)C(=O)OCC1CCC[N+]2(C)CCCCC12.[I-] | 0 |
C[N+]12CCCCC1C(COc1cccc3cccnc13)CCC2.[I-] | 0 |
Cl.O=C(OCC1CCCN2CCCCC12)c1ccncc1 | 0 |
O=C(O)C1CC(C2CCCCN2)CN2CCCCC12 | 0 |
CSc1ncc2c(C#N)c3n(C)c4ccccc4n3c(=O)c2n1 | 0 |
CSc1ncc2c(C#N)c3sc4ccccc4n3c(=O)c2n1 | 0 |
CSc1ncc2c(C#N)c3ccccn3c(=O)c2n1 | 0 |
Cc1cc(C(C#N)c2nc3ccccc3s2)nc(Cl)n1 | 0 |
Cc1cc(C(C#N)c2nc3ccccc3[nH]2)nc(Cl)n1 | 0 |
N#CC(c1ccccn1)c1nc2ccccc2nc1Cl | 0 |
N#CC(c1nc2ccccc2s1)c1nc2ccccc2nc1Cl | 0 |
N#CC(c1nc2ccccc2[nH]1)c1nc2ccccc2nc1Cl | 0 |
CC1(C)C(=O)C(=Cc2ccccc2)C(C)(C)C1(C)C | 0 |
COC(=O)C(CCSc1ccccc1)C(=O)OC | 0 |
CC(C)(C)C(=O)OC(N)C=Cc1ccccc1 | 0 |
CCCCC1=NNC(=O)C1 | 0 |
CC1(C)OC(=O)CC(=O)O1 | 0 |
CCN(CCCN(CC)C(=O)Nc1ccccc1)C(=O)Nc1ccccc1 | 0 |
N#CCCN(CCCN(C(=O)Nc1ccccc1)c1ccccc1)C(=O)Nc1ccccc1 | 0 |
N#CCCN(CCCN(CCCN(C(=O)Nc1ccccc1)c1ccccc1)C(=O)Nc1ccccc1)C(=O)Nc1ccccc1 | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)N(CCCN(CCC#N)C(=O)NC(C(=O)OC)C(C)C)c1ccccc1 | 0 |
CNC(=O)N(CCC#N)CCCN(C(=O)NC)c1ccccc1 | 0 |
N#CCCN(CCN(C(=O)Nc1ccccc1)c1ccccc1)C(=O)Nc1ccccc1 | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)N(CCN(CCC#N)C(=O)NC(C(=O)OC)C(C)C)c1ccccc1 | 0 |
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