smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
N#CCCN(CCCN(CCCN(C(=O)Nc1ccccc1)c1ccccc1)C(=O)Nc1ccccc1)C(=O)Nc1ccccc1 | CI | 0 |
N#CC(c1nc2ccccc2[nH]1)c1nc2ccccc2nc1Cl | CI | 0 |
N#CC(c1nc2ccccc2s1)c1nc2ccccc2nc1Cl | CI | 0 |
N#CC(c1ccccn1)c1nc2ccccc2nc1Cl | CI | 0 |
Cc1cc(C(C#N)c2nc3ccccc3[nH]2)nc(Cl)n1 | CI | 0 |
Cc1cc(C(C#N)c2nc3ccccc3s2)nc(Cl)n1 | CI | 0 |
CSc1ncc2c(C#N)c3ccccn3c(=O)c2n1 | CI | 0 |
CSc1ncc2c(C#N)c3sc4ccccc4n3c(=O)c2n1 | CI | 0 |
O=C(O)C1CC(C2CCCCN2)CN2CCCCC12 | CI | 0 |
Cl.O=C(OCC1CCCN2CCCCC12)c1ccncc1 | CI | 0 |
C[N+]12CCCCC1C(COc1cccc3cccnc13)CCC2.[I-] | CI | 0 |
C[N+]12CCCCC1C(CN1C(=O)Cc3c4ccccc4c(c4ccccc34)CC1=O)CCC2.[I-] | CI | 0 |
COc1ccccc1C(=O)NCC1CCCN2CCCCC12 | CI | 0 |
C[N+]12CCCCC1C(CN1C(=O)c3ccccc3C1=O)CCC2.[I-] | CI | 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 | CI | 0 |
C#CCn1c(I)cc2c(c1=O)COC(=O)C2(O)CC | CI | 0 |
C=C1CN(C(=O)c2cc3cc(OC)c(OC)c(OC)c3[nH]2)c2cc([N+](=O)[O-])ccc21 | CI | 0 |
CC1CC(O)C2(O)OC3CC4(C=O)C(CC=C5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)CC3OC2O1 | CI | 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 | CI | 0 |
CN(C)c1cc(CNCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)nc(CNCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)c1 | CI | 0 |
CN(C)c1cc(CNCCc2c[nH]cn2)nc(CNCCc2c[nH]cn2)c1 | CI | 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 | CI | 0 |
CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O)(CCC1C4CC(O)C2(Cl)CC=CC(=O)C12C)C(=O)OC35C | CI | 0 |
O=[N+]([O-])c1nc(-c2nc([N+](=O)[O-])c([N+](=O)[O-])[nH]2)[nH]c1[N+](=O)[O-] | CI | 0 |
O=c1cc[nH]c(=O)n1C1CCC(CO)O1 | CI | 0 |
CCCc1cc(=O)oc2c3c(c4c(c12)OC(N)=C(C#N)C4c1ccccc1)OC(C)C(C)C3=O | CI | 0 |
CCCc1cc(=O)oc2c3c(cc(OS(=O)(=O)c4ccc(C)cc4)c12)OC(C)C(C)C3=O | CI | 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-] | CI | 0 |
CC[N+]1(CC)CCN[Co-4]123([OH+]C(=O)C(=O)[OH+]2)[OH+]C(=O)C(=O)[OH+]3.[K+] | CI | 0 |
O=C(OCC1OC(n2nc(Cn3nnc(-c4cccnc4)n3)n(-c3cccc4ccccc34)c2=S)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 | CI | 0 |
Cl.O=C(C=Cc1ccccc1)CCN1CCCC1 | CI | 0 |
Cl.O=C(CCN1CCCC1)c1ccc(Oc2ccc(F)cc2)cc1 | CI | 0 |
COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O | CI | 0 |
Oc1nc(Cc2ccccc2)nc2c1sc1nc3ccccc3n12 | CI | 0 |
Oc1nc(-c2ccccc2)nc2c1sc1nc3ccccc3n12 | CI | 0 |
O=C1CC(=O)NC(NN2C(=O)C(=CC(=O)c3ccco3)N=C2c2ccccc2)=N1 | CI | 0 |
O=C1CC(=O)NC(NN2C(=O)CSC2C(=O)c2ccco2)=N1 | CA | 1 |
O=C(c1ccco1)C1CC(c2ccc3ccccc3c2O)=NN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
Cc1nc2ccc(S(=O)(=O)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2c(=O)n1NS(=O)(=O)c1ccc(-c2ccccc2)cc1 | CI | 0 |
Cc1nc2ccc(S(=O)(=O)Nc3nccs3)cc2c(=O)n1NS(=O)(=O)c1nccs1 | CI | 0 |
Cc1nc2ccc(S(=O)(=O)Nc3ccccn3)cc2c(=O)n1NS(=O)(=O)c1ccccn1 | CI | 0 |
Cc1ccc(S(=O)(=O)Nn2c(C)cc3ccc(S(=O)(=O)Nc4ccccc4[N+](=O)[O-])cc3c2=O)cc1 | CI | 0 |
O=c1c2cc(S(=O)(=O)Nc3c(Cl)cccc3Cl)ccc2ncn1NS(=O)(=O)c1ccc2ccccc2c1 | CI | 0 |
O=c1c2cc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)ccc2ncn1NS(=O)(=O)c1cccc2ccccc12 | CI | 0 |
O=C(CN(c1ccc(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1)Nn1cnc2ccc(S(=O)(=O)N(c3ccc(S(=O)(=O)O)cc3)c3ccc(S(=O)(=O)O)cc3)cc2c1=O | CI | 0 |
O=C(CNc1nccs1)Nn1cnc2ccc(S(=O)(=O)Nc3nccs3)cc2c1=O | CI | 0 |
O=C(CNc1ccccn1)Nn1cnc2ccc(S(=O)(=O)Nc3ccccn3)cc2c1=O | CI | 0 |
Brc1ccc(N=NN2CCCCC2)cc1 | CI | 0 |
c1ccc(-c2ccc(N=NN3CCCC3)cc2)cc1 | CI | 0 |
COc1ccc(-n2c(=O)c3[nH]c(=S)[nH]c3n(-c3ccc(OC)cc3)c2=S)cc1 | CI | 0 |
N#Cc1nc(C(CO)N(Cc2ccccc2)C(=O)O)oc1N | CI | 0 |
O=C(N[IH2]1OC(=O)c2ccccc21)c1ccc(Cl)cc1 | CI | 0 |
CC(C)(C)c1cc(-c2cc(C(C)(C)C)n(-c3ccccc3)n2)nn1-c1ccccc1 | CI | 0 |
O=C(NC(=O)c1cc(-c2ccccc2)n[nH]1)c1ccccc1 | CI | 0 |
Cc1ccc(-c2cc(=O)c(=O)[nH][nH]2)cc1 | CI | 0 |
O=C1CC(c2ccc(O)c(O)c2)c2cc(O)c3c(c2O1)CC(O)C(c1ccc(O)c(O)c1)O3 | CI | 0 |
O=C1CC(c2ccc(O)c(O)c2)c2c(cc(O)c3c2OC(c2ccc(O)c(O)c2)C(O)C3)O1 | CI | 0 |
Cc1ccc2c(N(CCO)CCO)cc(-c3ccccc3)nc2n1 | CI | 0 |
Cc1ccn2c(=O)cc(CN3CCOCC3)nc2c1 | CI | 0 |
O=c1cc(CN2CCCCC2)nc2ccc3c(O)cc(CN4CCCCC4)nc3n12 | CI | 0 |
CC(=O)C(=CNc1c(C)n(C)n(C)c1=O)C(=O)c1ccccc1 | CI | 0 |
COc1ccc(NC(=O)C2=C(SC)C(C#N)C(=O)NC2=N)cc1 | CI | 0 |
CSc1nc(S)nc2c1c(C)nn2-c1ccccc1 | CI | 0 |
CSC(SC)=C1C(=O)NN=C1C | CI | 0 |
CSC1=C(C#N)C(=O)N(c2ccc(C)cc2)C(=S)C1C#N | CI | 0 |
CC(=O)C1=CN=C2C(=O)N(c3ccccc3)N(C)C12C | CI | 0 |
CC(C)(C)OC(=O)C1CCC(=S)N1Cc1ccccc1 | CI | 0 |
CC(C)(C)OC(=O)C1CCC(CC(=O)Oc2ccc([N+](=O)[O-])cc2)N1 | CI | 0 |
CC(C)CC(NC(=O)C(COc1ccc([N+](=O)[O-])cc1)Cc1ccccc1)C(=O)Nc1ccccc1 | CI | 0 |
CC(C)CC(NC(=O)C(CSc1ccc([N+](=O)[O-])cc1)Cc1ccccc1)C(=O)Nc1ccccc1 | CI | 0 |
COC(=O)CC(CNC(=O)OCc1ccccc1)OCc1ccc(OC)cc1 | CI | 0 |
COC(=O)CC1(CNC(=O)OCc2ccccc2)OCCO1 | CI | 0 |
c1ccc(C(NCC2CCO2)(c2ccccc2)c2ccccc2)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)OCCC2CN(C(=O)OCc3ccccc3)C(C)(C)O2)cc1 | CI | 0 |
C1=NN=C2N3CN4CCN5CN6CN7CCN(C3)[Cu-5]457([NH+]12)[NH+]1C=NN=C61 | CI | 0 |
C1=NN=C2N3CN4CCN5CN6CN7CCN(C3)[Ni-4]457([NH+]12)[NH+]1C=NN=C61 | CI | 0 |
CCOC(=O)c1[nH]cc(C)c1-c1ccn(-c2ccccc2)c1 | CI | 0 |
CCOC(=O)c1[nH]cc(C)c1-c1c[nH]c2ccccc12 | CI | 0 |
O=C(Nc1ccc(Cl)cc1Cl)C1C(=O)OC2(CCCCC2)OC1=O | CI | 0 |
CC(C)[Si]1(C(C)C)OCC2OC(n3cnc4c(N)ncnc43)C(N)C2O[Si](C(C)C)(C(C)C)O1 | CI | 0 |
Cc1cc(C)c(P2C(=C(O[Si](C(C)C)(C(C)C)C(C)C)C(C)(C)C)C2(c2ccccc2)c2ccccc2)c(C)c1 | CI | 0 |
Cc1c(C(=O)NNc2ccccc2)n2c(=S)[nH]nc2c2ccccc12 | CI | 0 |
Cc1c(C(=O)O)n2c(=S)[nH]nc2c2ccccc12 | CI | 0 |
Cc1ccc(S(=O)(=O)Nc2nc3ccccc3c(=O)n2C2CCCCC2)cc1 | CI | 0 |
COC(=O)c1ccccc1N=C(NC1CCCCCC1)NS(=O)(=O)c1ccc(C)cc1 | CI | 0 |
CC1(C)CC(=NO)c2c(nc3ccc4ccccc4c3c2-c2ccc(Cl)cc2)C1 | CI | 0 |
Cc1ccc(S(=O)(=O)N=C2N(C)CCCS2(=O)=O)cc1 | CI | 0 |
O=S1(=O)CCN(Cc2ccccc2)C1=NS(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
S=C(Nc1ccc2c(c1)oc1ccccc12)c1cccs1 | CI | 0 |
CC1=CN(c2ccccc2)S2=C1c1sc3c(c1N2c1ccc(Br)cc1)CCCC3 | CI | 0 |
CCSc1nnc(Sc2c3ccccc3nc3ccccc23)s1 | CI | 0 |
CCSc1nn(-c2c3ccccc3nc3ccccc23)c(=S)s1 | CI | 0 |
CC1(C)CC(=O)C2(CC(CSc3ccccc3)C(CS(=O)(=O)c3ccccc3)C2)C(=O)C1 | CI | 0 |
Cc1ccc(S(=O)(=O)CC2CCCn3c2c(C#N)c2ccccc23)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)N2CC2CCCCC=O)cc1 | CI | 0 |
O=C(O)c1ccccc1C(=O)Nn1cnnc1 | CI | 0 |
O=C(O)C1CCCCC1C(=O)Nn1cnnc1 | CI | 0 |
CCc1nnc(CC)n1N1C(=O)CCC1=O | CI | 0 |
Cc1ccc(-c2n[nH]c(Cc3nc(-c4ccc(C)cc4)n[nH]3)n2)cc1 | CI | 0 |
c1ccc(Cc2n[nH]c(Cc3nc(Cc4ccccc4)n[nH]3)n2)cc1 | CI | 0 |
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