smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC1(C)CC2C(O)C(CO)=C3C(=O)C(O)C3(C)C2C1 | CI | 0 |
COc1ccc(OC)c2c3c([nH]c12)C(=O)Nc1nc(N)nc(N)c1C3 | CI | 0 |
O=S1(=O)c2ccccc2-c2nccc3ccnc1c23 | CI | 0 |
c1ccc2c(c1)sc1nccc3ccnc2c31 | CI | 0 |
O=C1NC(c2ccccc2)C1N(Cc1ccccc1)Cc1ccccc1 | CI | 0 |
CCN(CC)C1C(=O)NC1C#Cc1ccccc1 | CI | 0 |
Br.CC12CC(c3ccccc3O1)N1CCCCSC1=N2 | CI | 0 |
Br.CC12CC(c3ccccc3O1)N1CCCSC1=N2 | CI | 0 |
Br.CC12CC(c3ccccc3O1)N1CCSC1=N2 | CI | 0 |
Br.CC12CC(c3ccccc3O1)N1Cc3ccccc3CSC1=N2 | CI | 0 |
COC(=O)C1C2NC(=S)NC1(C)Oc1ccccc12 | CI | 0 |
CCOC(=O)C1C2NC(=O)NC1(C)Oc1ccccc12 | CI | 0 |
Cn1c(=O)c2c(nc3sc4ccccc4c(=O)n32)n(C)c1=O | CI | 0 |
Cn1c(=O)c2c(nc3sc4ncccc4c(=O)n32)n(C)c1=O | CI | 0 |
CC1=CC(C)=[N+]2C(c3ccccc3)=[S+][Pd-2]23[S+]=C(c2ccccc2)N13.[Cl-] | CI | 0 |
CC1=CC(C)=[N+]2C(c3ccccc3)=S3[Pt+2]24N1C(c1ccccc1)=S4[Pt+2]31S2=C(c3ccccc3)N3C(C)=CC(C)=[N+]4C(c5ccccc5)=S1[Pt+2]342.[Cl-] | CI | 0 |
CN1Cc2cc3cc4c(cc3nc2N(C)C1)OCCO4 | CI | 0 |
CN1COCc2cc3cc4c(cc3nc21)OCCO4 | CI | 0 |
S=C(NN=C(c1ccccc1)c1ccccn1)NC1CCCCC1 | CI | 0 |
O=C(NN=C(c1ccccc1)c1ccccn1)NC1CCCCC1 | CI | 0 |
CC(=NNC(=S)N(Cc1ccccn1)Cc1ccccn1)c1cnccn1 | CI | 0 |
S=C(NN=Cc1ccccn1)N(Cc1ccccn1)Cc1ccccn1 | CI | 0 |
S=C(NN=C(c1ccccc1)c1ccccn1)N(Cc1ccccn1)Cc1ccccn1 | CI | 0 |
CC(C)(C)c1ccc2c(c1)CNCCNCCNCc1cc(C(C)(C)C)ccc1OCC1(CO2)COc2ccc(C(C)(C)C)cc2CNCCNCCNCc2cc(C(C)(C)C)ccc2OC1 | CI | 0 |
CC(C)(C)c1ccc2c(c1)CNCCNCc1cc(C(C)(C)C)ccc1OCC1(CO2)COc2ccc(C(C)(C)C)cc2CNCCNCc2cc(C(C)(C)C)ccc2OC1 | CI | 0 |
Nc1cccc(C#Cc2cccc(C#Cc3cccc(N)n3)n2)n1 | CI | 0 |
CC(C)CCCC(C)C1CCC2C3=CC(OS(=O)(=O)O)C4(O)CC(O)CCC4(C)C3(O)CCC21C | CI | 0 |
O=C(O)c1cc(S(=O)(=O)Nc2cc(Cc3cc(NS(=O)(=O)c4ccc(O)c(C(=O)O)c4)c(O)c(C(=O)O)c3)cc(C(=O)O)c2O)ccc1O.[NaH] | CI | 0 |
NCCCCC1NC(=O)C(CO)NC(=O)C(Cc2c[nH]cn2)NC(=O)CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC1=O | CI | 0 |
O=C1OC(=O)c2cc(S(=O)(=O)c3ccc4c(c3)C(=O)OC4=O)ccc21 | CI | 0 |
O=C(NCC(O)COc1ccccc1)c1ccccc1O | CI | 0 |
O=C(c1ccccc1)c1ccc(COc2ccc(C(c3c(O)c4ccccc4oc3=O)c3c(O)c4ccccc4oc3=O)cc2)cc1 | CI | 0 |
O=C(c1ccccc1)c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1 | CI | 0 |
O=C1c2scnc2-c2nccc3c2c1nc1ccccc13 | CI | 0 |
CC(C)C1CCC(=O)CC1CCCCC1CC(=O)CC1O[Si](C)(C)C(C)(C)C | CI | 0 |
CCCCCC(O)C1C(=O)CC(O[Si](C)(C)C(C)(C)C)C1C=CCCOCc1ccccc1 | CI | 0 |
CCCCCC(C=CC1CCC(=O)C1CC#C[Si](C)(C)C)OCc1ccccc1 | CI | 0 |
CC1(C=CCCSc2ccccc2)CC(=O)C2CC1C2(C)C | CI | 0 |
CC(C)[Si](OCCC=CC1CCC(=O)C1C(O)C1CCCCC1)(C(C)C)C(C)C | CI | 0 |
COC(=O)C12CCCC(=O)C1C1CCCCC12 | CI | 0 |
COC(=O)C=CCOCC1C2CCC(=O)C21 | CI | 0 |
CCOC(=O)C1C2CCC1CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2 | CI | 0 |
CC12CC(=O)C3C(C(=O)C1)C32C | CI | 0 |
CC1(C)OC2OC(COC(=O)c3ccc(C#N)cc3)C3OC(C)(C)OC3C2O1 | CI | 0 |
COC(=O)C(C1CCC(OCc2ccccc2)C1(O)COCc1ccccc1)C(C)(O)CCc1ccccc1 | CI | 0 |
COc1ccc(OC(CO)CC2COC(C)(C)O2)cc1 | CI | 0 |
O=C1OC(CS(=O)(=O)c2ccccc2)CC1O | CI | 0 |
COc1ccc(OC(COCc2ccccc2)CC2COC(C)(C)O2)cc1 | CI | 0 |
O=C(OCC1CC(C2(O)CCCCC2)C(=O)O1)c1ccccc1 | CI | 0 |
CC1(CCCCO)C=CC(S(=O)(=O)c2ccccc2)CC1 | CI | 0 |
CC12CCC(C(C(O)C3CCCCC3)C1=O)C2(C)C | CI | 0 |
CC1(C)OCC(CC(O)COCc2ccccc2)O1 | CI | 0 |
CC1(C)OC2C(COCc3ccccc3)C3CC(=O)OC3C2O1 | CI | 0 |
CC12CCCC(OC(=O)c3ccc(Br)cc3)C(C1)C(=O)CC2 | CI | 0 |
CC1(C)OC2OC(C(=O)c3ccccc3)C3OC(C)(C)OC3C2O1 | CI | 0 |
COC1OC(C(=O)c2ccccc2)C2OC(C)(C)OC12 | CI | 0 |
O=C(OCC(OC(=O)c1ccccc1)C1CC(C(O)C2CCCCC2)C(=O)O1)c1ccccc1 | CI | 0 |
O=C1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C=C1OC(=O)c1ccccc1 | CI | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccc(OCc6ccccc6)cc5c4C4CCC(c5ccccc5)CC4C3C2=O)cc1 | CI | 0 |
CCCCn1c(C)c(C(=O)OCC)c2cc(OCc3ccc(C(=O)Nn4c(C)ccc4C)cc3)c(Br)cc21 | CI | 0 |
COC(=O)c1cc2c(=NO)c3ccccc3sc2o1 | CI | 0 |
COC(=O)c1cc2c(o1)Sc1ccccc1NC2=O | CI | 0 |
COc1ccc(C2CC(c3c(C)nn(-c4ccccc4)c3-c3ccc(C)cc3O)=NN2c2ccccc2)cc1 | CI | 0 |
c1ccc(C2OCC(OC3CCCCO3)CO2)cc1 | CI | 0 |
Cc1cn(C2CC([Se]c3ccccc3)C(CO)O2)c(=O)[nH]c1=O | CI | 0 |
CSC1=NC(=Cc2ccco2)C(=O)N1CN1CCCCC1 | CI | 0 |
CSC1=NC(=Cc2cccs2)C(=O)N1CN1CCCCC1 | CI | 0 |
CSC1=NC(=Cc2ccco2)C(=O)N1CN1CCOCC1 | CI | 0 |
CSC1=NC(=Cc2cccs2)C(=O)N1CN1CCOCC1 | CI | 0 |
O=C1C(=Cc2ccco2)NC(=S)N1CN1CCCCC1 | CI | 0 |
O=C1C(=Cc2ccco2)NC(=S)N1CN1CCOCC1 | CI | 0 |
CC1C(OCc2ccccc2)COC(=O)N1Cc1ccccc1 | CI | 0 |
CC(c1ccccc1)N1C(=O)C(OCc2ccccc2)C1C(COC(=O)COCc1ccccc1)OCc1ccccc1 | CI | 0 |
OCC(O)C(OCc1ccccc1)C(NCc1ccccc1)c1cccs1 | CI | 0 |
COC(=O)CC1C(C)(C)C2OC34CC2C(=O)C1(C)C3CCC1(C)C(c2ccoc2)OC(=O)CC14O | CI | 0 |
C#CC1(O)CCC2C3CCC4=CC(=NOC(=O)c5cccc6c(=O)c7ccccc7[nH]c56)CCC4C3CCC21C | CI | 0 |
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)COC(=O)c1cccc2c(=O)c3ccccc3[nH]c12 | CI | 0 |
CC(=NNC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)C1CCC2C3CCC4=CC(=NNC(=O)c5cccc6c(=O)c7ccccc7[nH]c56)CCC4(C)C3CCC12C | CI | 0 |
CC1C=C2C3CC(C)(C(=O)O)CCC3(C)CCC2(C)C2(C)CCC3C(C)(C)C(OC(=O)c4cccc5c(=O)c6ccccc6[nH]c45)CCC3(C)C12 | CI | 0 |
CC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CCC2OC(=O)c1cccc2c(=O)c3ccccc3[nH]c12 | CI | 0 |
CC1CC(=O)CC2CCC3C4CCC(OC(=O)c5cccc6c(=O)c7ccccc7[nH]c56)C4(C)CCC3C12C | CI | 0 |
COc1ccc(C(OCC2OC(n3cnc4c(=O)n(Cc5ccccc5[N+](=O)[O-])nnc43)C(O)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1 | CI | 0 |
O=c1c2ncn(C3CC(O)C(CO)O3)c2nnn1Cc1ccccc1[N+](=O)[O-] | CI | 0 |
Cc1cc(NCC(O)C(O)C(O)CO)c(Sc2cc(O)nc(O)n2)cc1C | CI | 0 |
CC(C(=O)ON1C(=O)CCC1=O)c1ccc(C(=O)c2ccccc2)s1 | CI | 0 |
CC(Cc1ccccc1)Nc1ncnc2c1ncn2C1OC(CO)CC1O | CI | 0 |
CCOC(=O)C1=[N+]([O-])OC2=C(O)CCCC21 | CI | 0 |
COC(=O)CC1c2ccccc2N2C(=O)Cc3c([nH]c4ccccc34)C12 | CI | 0 |
Cc1cn(C2CC(n3ncnn3)C(CO)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1ccc(S(=O)(=O)c2[nH]cc(-c3c[nH]c(S(=O)(=O)c4ccc(C)cc4)c3C3CCCCC3)c2C2CCCCC2)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)c2[nH]cc(C(=CC3CCCCC3)[N+](=O)[O-])c2C2CCCCC2)cc1 | CI | 0 |
CC1NC(=O)c2c(-c3ccccc3)nn(-c3ccccc3)c2NC1=O | CI | 0 |
C[N+]1=C2[B-](C(C)(C)C)=[N+](C(C)(C)C)[B-]2(C(C)(C)C)[N+](C)=C2[B-](C(C)(C)C)=[N+](C(C)(C)C)[B-]21C(C)(C)C | CI | 0 |
O=C(NN=Cc1c(-c2ccccc2)no[n+]1[O-])N1CCOCC1 | CI | 0 |
[O-][n+]1onc(-c2ccccc2)c1CN1CCOCC1 | CI | 0 |
N#Cc1c(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] | CI | 0 |
CCN(C(=S)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)OC)c1ccccc1 | CI | 0 |
CCN(C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)OC)c1ccccc1 | CI | 0 |
N#CCCN(CCN(CCN(C(=O)Nc1ccccc1)c1ccccc1)C(=O)Nc1ccccc1)C(=O)Nc1ccccc1 | CI | 0 |
N#CCCN(C(=O)Nc1ccccc1)C1CCCCC1N(C(=O)Nc1ccccc1)c1ccccc1 | CI | 0 |
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