smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
N#Cc1cc2c(cc1Cl)Sc1nccn1S2(=O)=O | CI | 0 |
CCCCNC(=O)c1cc2c(cc1Cl)Sc1nccn1S2(=O)=O | CI | 0 |
Cc1ccc(NC(=O)c2cc(S(=O)(=O)n3cc[nH]c3=O)c(S)cc2Cl)cc1 | CI | 0 |
O=C(Nc1ccccc1)c1cc(S(=O)(=O)n2cc[nH]c2=O)c(S)cc1Cl | CI | 0 |
CSc1cc(Cl)c(C(=O)Nc2ccccc2)cc1S(=O)(=O)n1cc[nH]c1=O | CI | 0 |
Cc1cc(S(=O)(=O)n2cc[nH]c2=O)c(S)cc1Cl | CI | 0 |
CSc1cc(Cl)c(C)cc1S(=O)(=O)n1cc[nH]c1=O | CI | 0 |
CCCCNC(=O)c1cc(S(=O)(=O)n2cc[nH]c2=O)c(SC)cc1Cl | CI | 0 |
CCCCCCCCCCCCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CCCCCCCCCCCCCCCCC(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1 | CI | 0 |
Cc1ccnc2nc3[nH]c4ccccc4c3cc12 | CI | 0 |
CC(=O)Nc1ccc2c(C)c3c(nc2n1)[nH]c1ccccc13 | CI | 0 |
CC(=O)Nc1ccc2c(C)c3c4ccccc4n(C)c3nc2n1 | CI | 0 |
Cc1cc2nc3ccccc3n2c2nc(N)ccc12 | CI | 0 |
Cc1ccnc2c1ccc1nc3ccccc3n12 | CI | 0 |
N#Cc1c(Cl)c2cccnc2n2c1nc1ccccc12 | CI | 0 |
CC(C)(C)c1ccc(-n2c3nc(=O)n(-c4ccccc4CO)c(=O)c-3cc3ccccc32)cc1 | CI | 0 |
CC(C)(C)c1ccc(-n2c3nc(=O)n(-c4ccccc4C(F)(F)F)c(=O)c-3cc3ccccc32)cc1 | CI | 0 |
Cc1ccccc1-n1c(=O)nc2n(-c3ccc(C(C)(C)C)cc3)c3ccccc3cc-2c1=O | CI | 0 |
Cc1nc2c(=O)[nH]c(=O)nc-2n(CCO)c1C | CI | 0 |
Cn1c(=O)nc2n(CCO)ccnc-2c1=O | CI | 0 |
Cc1nc2c(=O)n(C)c(=O)nc-2n(CCO)c1C | CI | 0 |
O=C1C=CC(=O)N1n1c(Cc2ccccc2)n[nH]c1=O | CI | 0 |
CC1=CC(=O)N(n2c(Cc3ccccc3)n[nH]c2=O)C1=O | CI | 0 |
CC1=CC(=O)N(n2c(Cc3ccc(Cl)cc3)n[nH]c2=O)C1=O | CI | 0 |
COC(O)C12OC3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC3C1Oc1nc(=O)ccn12 | CI | 0 |
COC(=O)C12OC3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC3C1Oc1nc(=O)ccn12 | CI | 0 |
CC(C)[Si]1(C(C)C)OCC2OC3(CO)C(Oc4nc(=O)ccn43)C2O[Si](C(C)C)(C(C)C)O1 | CI | 0 |
Cn1c(=O)c2c3ccccc3n(C)c2n(C)c1=O | CI | 0 |
Cc1ccc2[nH]c3c(c(=O)n(C)c(=O)n3C)c2c1 | CI | 0 |
Cn1c(=O)[nH]c2[nH]c3ccccc3c2c1=O | CI | 0 |
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1CCSC | CI | 0 |
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1CCSC | CI | 0 |
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1CCS(C)=O | CI | 0 |
NC(=O)Nc1ccc(C(=O)NCCCNC(=O)c2ccc(NC(N)=O)cc2)cc1 | CI | 0 |
CC(CNC(=O)c1ccccc1)(CNC(=O)c1ccccc1)[N+](=O)[O-] | CI | 0 |
O=C(NCCCNC(=O)c1ccccc1O)c1ccccc1O | CI | 0 |
CN1CCCOC(c2ccc(Cl)cc2)O1 | CI | 0 |
CN1CCCOC(c2ccc([N+](=O)[O-])cc2)O1 | CI | 0 |
CC(C)N1CCCOC(c2ccc([N+](=O)[O-])cc2)O1 | CI | 0 |
N#CC12CNCC1CN=N2 | CI | 0 |
Br.C=CCN1CC2CN=NC2(C#N)C1 | CI | 0 |
CC(=O)CCN1CC2CN=NC2(C#N)C1 | CI | 0 |
CCOC(=O)C1C(=O)CC(O)(c2ccccc2)C(C(=O)OCC)C1c1ccc(OC)cc1 | CI | 0 |
CCOC(=O)C1C(=O)CC(O)(c2ccccc2)C(C(=O)OCC)C1c1ccc(N(C)C)cc1 | CI | 0 |
C=CCOc1ccc(C2C(C(=O)OC)C(=O)CC(O)(c3ccccc3)C2C(=O)OC)cc1OC | CI | 0 |
CCOc1cc2c(cc1O)C(=O)CC1C2CCC2(C)C(O)CCC12 | CI | 0 |
CC12CCC3c4cc(OCC(F)(F)F)c(O)cc4C(=O)CC3C1CCC2O | CI | 0 |
CC(=O)Oc1cc2c(cc1OCC(F)(F)F)C1CCC3(C)C(OC(C)=O)CCC3C1CC2=O | CI | 0 |
CC(C)=CCCC(C)=CCCC1(C)OC(=O)C2CC21 | CI | 0 |
CC(C)=CCCC1(C)C2COC(=O)C21 | CI | 0 |
CC(C)=CCCC(C)=CCCC1(C)C2COC(=O)C21 | CI | 0 |
O=C1C(=Cc2ccc(Br)s2)NC(=S)N1CN1CCCCC1 | CI | 0 |
O=C1C(=Cc2cccs2)NC(=S)N1CN1CCCC(CO)C1 | CI | 0 |
O=C1C(=Cc2cccs2)NC(=S)N1CN1CCCCC1 | CI | 0 |
Cc1nc2ccc(NC(=S)Nc3ccccc3)cc2c(=O)n1-c1ccccc1 | CI | 0 |
Cc1cccc(-n2c(C)nc3ccc(NC(=S)Nc4ccccc4)cc3c2=O)c1 | CI | 0 |
COc1ccc(-n2c(C)nc3ccc(NC(=S)Nc4ccccc4)cc3c2=O)cc1 | CI | 0 |
O=c1c(-c2ccccc2)nnc2n(Cc3ccccc3)c3ccccc3n12 | CI | 0 |
COc1ccc(-c2nnc3n(Cc4ccccc4)c4ccccc4n3c2=O)cc1 | CI | 0 |
O=c1c(-c2ccc(Cl)cc2)nnc2n(Cc3ccccc3)c3ccccc3n12 | CI | 0 |
COc1ccc(C2N(c3ccc(C)c(N=C=O)c3)C(=O)N3C(c4ccc(OC)cc4)N(c4ccc(C)c(N=C=O)c4)C(=O)N23)cc1 | CI | 0 |
COc1ccc(C2N(c3ccc(F)cc3)C(=O)N3C(c4ccc(OC)cc4)N(c4ccc(F)cc4)C(=O)N23)cc1 | CI | 0 |
COc1ccc(C2N(c3ccc(F)c([N+](=O)[O-])c3)C(=O)N3C(c4ccc(OC)cc4)N(c4ccc(F)c([N+](=O)[O-])c4)C(=O)N23)cc1 | CI | 0 |
C=CCOC1=C(OC(C)=O)C(C2COC(C)(C)O2)OC1=O | CI | 0 |
C=CCOC1=C(OCC=C)C(C2COC(C)(C)O2)OC1=O | CI | 0 |
C=CCOC1=C(OC(C)=O)C(=O)OC1C1COC(C)(C)O1 | CI | 0 |
CCn1c(=O)c(N=O)c(N)n(C2CC2)c1=O | CI | 0 |
O=c1ccn(C2CC2CO)c(=O)[nH]1 | CI | 0 |
Cc1cn(C2CC2CO)c(=O)[nH]c1=O | CI | 0 |
CC(=O)OCCn1cnc2nc(Nc3ccccc3)nc(Cl)c21 | CI | 0 |
CC(=O)OCCCCn1cnc2nc(Nc3ccccc3)nc(Cl)c21 | CI | 0 |
CCCCc1ccc(Nc2nc(Cl)c3c(ncn3COCCOC(C)=O)n2)cc1 | CI | 0 |
N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCCCCCNC(=O)C(C#N)=Cc1ccc(O)c(O)c1 | CI | 0 |
N#CC(=Cc1cc(O)c(O)c(O)c1)C(=O)NCCCCCNC(=O)C(C#N)=Cc1cc(O)c(O)c(O)c1 | CI | 0 |
CC(=O)Oc1cc(C=C(C#N)C(=O)NCCCCCNC(=O)C(C#N)=Cc2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)cc(OC(C)=O)c1OC(C)=O | CI | 0 |
NS(=O)(=O)c1ccc(NNc2c3ccccc3nc3c(C(=O)Nc4ccc(S(=O)(=O)Nc5ncccn5)cc4)cccc23)cc1 | CI | 0 |
N=C(N)NS(=O)(=O)c1ccc(NNc2c3ccccc3nc3c(C(=O)Nc4ccc(S(=O)(=O)Nc5ncccn5)cc4)cccc23)cc1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(NNc5ccc(S(=O)(=O)NC(=N)N)cc5)c5ccccc5nc34)cc2)n1 | CI | 0 |
NS(=O)(=O)c1ccc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1 | CI | 0 |
N=C(N)NS(=O)(=O)c1ccc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1 | CI | 0 |
O=C(O)c1ccc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1 | CI | 0 |
CN1CCN(CCCCN2c3ccccc3Sc3ccc(N=[N+]=[N-])cc32)CC1.O=C(O)C=CC(=O)O | CI | 0 |
CC(=O)N1CCN(CCCCN2c3ccccc3Sc3cc(N=[N+]=[N-])ccc32)CC1 | CI | 0 |
CN1CCN(CCCCN2c3ccccc3Sc3cc(N=[N+]=[N-])ccc32)CC1.O=C(O)C=CC(=O)O | CI | 0 |
N#CC(=Cc1cc(O)c(O)c(O)c1)C(=O)NCCCCNC(=O)C(C#N)=Cc1cc(O)c(O)c(O)c1 | CI | 0 |
N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCCCCNC(=O)C(C#N)=Cc1ccc(O)c(O)c1 | CI | 0 |
CC(=O)Oc1cc(C=C(C#N)C(=O)NCCCCNC(=O)C(C#N)=Cc2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)cc(OC(C)=O)c1OC(C)=O | CI | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cn1)C(N)=O | CI | 0 |
NC(Cc1ccc(OCc2ccccc2)cn1)C(=O)O | CI | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cn1)C(=O)O | CI | 0 |
OCC1c2ccccc2-n2nc(-c3ccccc3)c(O)c21 | CI | 0 |
CC(=O)C(C(C)=O)C1c2ccccc2-n2nc(-c3ccccc3)c(O)c21 | CI | 0 |
CC(=O)OCCC1c2ccccc2-n2nc(-c3ccccc3)c(O)c21 | CI | 0 |
Nc1nc(Cl)cc(OCC2CC(O)(CO)C2)n1 | CI | 0 |
Nc1nc(Cl)cc(OCC2(CO)CCC2)n1 | CI | 0 |
COC1(OC)CC(CO)(COc2cc(Cl)nc(N)n2)C1 | CI | 0 |
Nc1nc(Cl)cc(NCC2(CO)CCCCC2)n1 | CI | 0 |
CC(O)C1(CNc2cc(Cl)nc(N)n2)CCCCC1 | CI | 0 |
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