smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
N#Cc1c(N2CCOCC2)ncn(-c2ccc(Cl)cc2)c1=O | CI | 0 |
CN1CCN(C(N)=C(C#N)C(=O)Nc2ccccc2)CC1 | CI | 0 |
CN1CCN(C(N)=C(C#N)C(=O)Nc2ccc(Cl)cc2)CC1 | CI | 0 |
N#CC(C(=O)Nc1ccccc1)=C(N)N1CCOCC1 | CI | 0 |
N#CC(C(=O)Nc1ccc(Cl)cc1)=C(N)N1CCOCC1 | CI | 0 |
N#CC(C(=O)Nc1ccccc1)=C(N)N1CCCCC1 | CI | 0 |
N#CC(C(=O)Nc1ccc(Cl)cc1)=C(N)N1CCCCC1 | CI | 0 |
CCOC1(OCC)NC(=N)C2(C#N)C3(C(=O)N(C(C)C)N=C3C)C12C#N | CI | 0 |
COC1(OC)NC(=N)C2(C#N)C3(C(=O)N(C(C)C)N=C3C)C12C#N | CI | 0 |
c1ccc(Nc2nn3c(CCCCCCCCc4nnc5sc(Nc6ccccc6)nn45)nnc3s2)cc1 | CI | 0 |
Clc1ccc(Nc2nn3c(CCCCCCCCc4nnc5sc(Nc6ccc(Cl)cc6)nn45)nnc3s2)cc1 | CI | 0 |
Clc1ccc(NCc2nnc(CCCCCCCCc3nnc(CNc4ccc(Cl)cc4)o3)o2)cc1 | CI | 0 |
COc1ccccc1NCc1nnc(CCCCCCCCc2nnc(CNc3ccccc3OC)o2)o1 | CI | 0 |
OC1(c2ccc(Cl)cc2)c2ccccc2-c2nc3ccccc3n21 | CI | 0 |
Cl.Clc1ccc(C2c3ccccc3-c3nc4ccccc4n32)cc1 | CI | 0 |
COC(=O)CN1Cc2cc(C)cc(c2O)CN(CC(=O)OC)Cc2cc(C)cc(c2O)CN(CC(=O)OC)Cc2cc(C)cc(c2O)C1 | CI | 0 |
Cc1cc2c(O)c(c1)CN(CC(=O)O)Cc1cc(C)cc(c1O)CN(CC(=O)O)Cc1cc(C)cc(c1O)CN(CC(=O)O)C2 | CI | 0 |
Brc1ccccc1C=CC1(c2ccccc2)OCCO1 | CI | 0 |
Clc1ccccc1C=CC1(c2ccccc2)OCCO1 | CI | 0 |
CC1(C2(C)OC(=O)c3ccccc32)OC(=O)c2ccccc21 | CI | 0 |
O=C1OC(C2(O)OC(=O)c3ccccc32)c2ccccc21 | CI | 0 |
CN(C)c1ccc(C2=NC(=S)NC(c3cc(Cl)ccc3O)C2)cc1 | CI | 0 |
O=[N+]([O-])c1cccc(C2=NC(=S)NC(c3cc(Cl)ccc3O)C2)c1 | CI | 0 |
COc1ccc2nc3ccc(OC)cc3c(S(=O)Cc3ccccc3)c2c1 | CI | 0 |
COc1ccc2nc3ccc(OC)cc3c(S(=O)Cc3ccc([N+](=O)[O-])cc3)c2c1 | CI | 0 |
COc1ccc2nc3ccc(OC)cc3c(SCC3CO3)c2c1 | CI | 0 |
Clc1ccc2c(SCC3CO3)c3ccccc3nc2c1 | CI | 0 |
COC(=O)c1cc(C(=O)Nc2cc(C(=CCCC3CCC4(C)C(CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)c3cc(NC(=O)c4ccc(OC)c(C(=O)OC)c4)c(OC)c(C(=O)OC)c3)cc(C(=O)OC)c2OC)ccc1OC | CI | 0 |
COc1ccc(C(=O)Nc2cc(C(=CCCC3CCC4(C)C(CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)c3cc(NC(=O)c4ccc(OC)c(C(=O)O)c4)c(OC)c(C(=O)O)c3)cc(C(=O)O)c2OC)cc1C(=O)O.[NaH] | CM | 1 |
CC(C(=O)COCc1ccccc1)P1(=O)OC(C)(C)CN1C(C)(C)C | CI | 0 |
CC(C)=CCCC(C)=CCCC(C(=O)COCc1ccccc1)P1(=O)OC(C)(C)CN1C(C)(C)C | CI | 0 |
N=CN=CC(=S)OC1C(=O)N2CCCC23CCCCC13 | CI | 0 |
O=C1C(O)C2CCCCC23CCCN13 | CI | 0 |
CC1(C)COC(c2cccc(C3=NC(C)(C)CO3)c2Br)=N1 | CI | 0 |
CC1(C)COC(c2cccc(C3=NC(C)(C)CO3)c2)=N1 | CI | 0 |
COCP1(=S)OC(C)CCN1C(C)C | CI | 0 |
CCP1(=S)OC(C)CCN1C(C)C | CI | 0 |
CC12CCC(C(=Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C1=O)C2(C)C | CI | 0 |
CC12CCC(C(=Nc3ccc([N+](=O)[O-])cc3)C1=O)C2(C)C | CI | 0 |
C=C(C)CCC1[CH-][N+](=O)OC(C)(C)C1(C)C | CI | 0 |
C=C(C)CCC1C[CH-][N+](=O)OC1C(C)(C)C | CI | 0 |
COCc1cc2c(cc1C(=C[N+](=O)[O-])CS(=O)(=O)c1ccccc1)OCO2 | CI | 0 |
O=[N+]([O-])C=C(CS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2 | CM | 1 |
CCC1(Cc2ccc(OC)c(OC)c2)C(OC(C)=O)C(OC2CCCC2(c2ccccc2)c2ccccc2)ON2OC(C(=O)OC)CC21 | CI | 0 |
CCOC(OCC)C1CC2N(O1)OC(OC1CCCC1(c1ccccc1)c1ccccc1)C(OC(C)=O)C2(CC)Cc1ccc(OC)c(OC)c1 | CI | 0 |
CCC1(Cc2ccc(OC)c(OC)c2)C=[N+]([O-])OC(OC2CCCC2(c2ccccc2)c2ccccc2)C1OC(C)=O | CI | 0 |
CCC1(Cc2ccc(OC)c(OC)c2)C=[N+]([O-])OC(OC2CCCC2(c2ccccc2)c2ccccc2)C1OC(=O)C(C)(C)C | CI | 0 |
Cc1ccc(C)c(COCCOCn2ccc(=N)[nH]c2=O)c1 | CI | 0 |
Cc1ccc(C)c(COCCOCn2cc(Br)c(=N)[nH]c2=O)c1 | CI | 0 |
COc1ccc2[nH]c3c([N+](=O)[O-])ccc4c3c(nc(=S)n4CCN(C)C)c2c1.Cl | CI | 0 |
COc1ccc2[nH]c3c([N+](=O)[O-])ccc4c3c(nc(=S)n4CCCN(C)C)c2c1.Cl | CI | 0 |
CCOC(=O)C1CC2COC(c3ccccc3)N2C1=O | CI | 0 |
O=C1CCC2COC(c3ccccc3)N12 | CI | 0 |
COc1ccccc1N1CCN(S(=O)(=O)c2ccc(Cl)cc2)C1=N | CI | 0 |
Cc1cccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)C2=N)c1C | CI | 0 |
Br.CC(O)C1(c2ccccc2)CC2(CCN(C)CC2)OC1C | CI | 0 |
CCOC(=O)N1CCC2(CC1)CC(C(C)=O)(c1ccccc1)C(C)O2 | CI | 0 |
COC(=O)C1C(=O)N(C)C(=O)N2CCCC12 | CI | 0 |
CN1C(=O)CC2CCCN2C1=O | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C12CCN(O)CO2 | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)CC12CCN(O)CO2 | CI | 0 |
CCc1c(Cc2ccccc2)n(COCCSc2ccccc2)c(=O)[nH]c1=O | CA | 1 |
CCc1c(Cc2cc(C)cc(C)c2)n(COCCSc2ccccc2)c(=O)[nH]c1=O | CA | 1 |
O=S(=O)(Cc1ccccc1)c1nnc(S(=O)(=O)c2ccc(Cl)cc2)s1 | CI | 0 |
COc1ccc(S(=O)(=O)c2nnc(S(=O)(=O)Cc3ccccc3)s2)cc1 | CI | 0 |
CN(CCCNC(=O)c1cn(C)c2c1ccc1ccccc12)CCCNC(=O)c1cn(C)c2c1ccc1ccccc12 | CI | 0 |
COc1ccc2c(ccc3c(C(=O)NCCCN(C)CCCNC(=O)c4cn(C)c5c4ccc4cc(OC)ccc45)cn(C)c32)c1 | CI | 0 |
CN(CCNC(=O)c1cn(C)c2c1ccc1ccccc12)CCNC(=O)c1cn(C)c2c1ccc1ccccc12 | CI | 0 |
COc1ccc2c(ccc3c(C(=O)NCCN(C)CCNC(=O)c4cn(C)c5c4ccc4cc(OC)ccc45)cn(C)c32)c1 | CI | 0 |
CC(=O)Oc1ccc(C=CC(=O)OCCCOC(=O)C=Cc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O | CI | 0 |
O=C(C=Cc1ccc(O)c(O)c1)OCCCOC(=O)C=Cc1ccc(O)c(O)c1 | CI | 0 |
CC1=CSC(O)(c2ccc(Cl)cc2)c2noc(=O)n21 | CI | 0 |
COC1(c2ccc(Cl)cc2)SC=C(C)n2c1noc2=O | CI | 0 |
COC1OC(Cn2cc([N+](=O)[O-])nc2C)C(O)C(O)C1O | CI | 0 |
COC1OC(Cn2c(C)nc(Br)c2Br)C(O)C(O)C1O | CI | 0 |
Cn1c(=O)oc2nc(-c3ccccc3)cc(C(F)(F)F)c21 | CI | 0 |
COC(=O)Cn1c(=O)oc2nc(-c3ccccc3)cc(C(F)(F)F)c21 | CI | 0 |
C=CCC1(c2ccccc2)Oc2cccnc2-n2cccc2C1=O | CI | 0 |
CC(C)=CCC1(c2ccccc2)Oc2cccnc2-n2cccc2C1=O | CI | 0 |
CC(CCC1(O)OC2CC3C4CC=C5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O | CI | 0 |
COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC=C5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C2C1C | CI | 0 |
Oc1ccc2ccccc2c1-c1c(Nc2ccccc2)ccc2ccccc12 | CI | 0 |
COc1ccc(Nc2ccc3ccccc3c2-c2c(O)ccc3ccccc23)cc1 | CI | 0 |
Brc1ccc(-c2nc(-c3ccc(Br)cc3)n(-c3ccccc3)n2)cc1 | CI | 0 |
COc1ccc(-c2nc(-c3ccc(OC)cc3)n(-c3ccccc3)n2)cc1 | CI | 0 |
O=C(CCCC[n+]1ccccc1)Sc1ccccc1C(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.[Br-] | CA | 1 |
CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccccc3SC(=O)CCCC[n+]3ccccc3)cc2)cc1.[Br-] | CA | 1 |
CC(C)(C)OCC=C1C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)CC12 | CI | 0 |
CC(C)(C)OC=C1C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)CC12 | CI | 0 |
CC(c1ccccc1)N(CC#N)C1CCCC1(O)C=Cc1ccc2c(c1)OCO2 | CI | 0 |
N#CCN(Cc1ccccc1)C1CCCC1(O)C=Cc1ccc2c(c1)OCO2 | CI | 0 |
Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCN2CCC(Br)CC32)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCN2CC(C(C)Br)CCC32)cc1 | CI | 0 |
CCCCC1C=Cn2c(=O)oc3c(OC(C)C)c(OC(C)C)c(O)c1c32 | CI | 0 |
CCCCC1C=Cn2c(=O)oc3c(OC(C)C)c(C)c(O)c1c32 | CI | 0 |
CC1=C(C)C(=O)C(C2=CC(=O)C=CC2=O)=C(C2=CC(=O)C=CC2=O)C1=O | CI | 0 |
CC1=C(C)C(=O)C(C2=C(C3=CC(=O)C(C)=C(C)C3=O)C(=O)C(C)=C(C)C2=O)=CC1=O | CI | 0 |
CC(C)OC1=C(CC2(C)OCCO2)C(=O)C12OCCO2 | CI | 0 |
CC1(CC2=C(C(=O)NCCO[Si](C)(C)C(C)(C)C)C3(OCCO3)C2=O)OCCO1 | CI | 0 |
CC1=NNC(=N)NC1=CC(Sc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
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