smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1ccc2c(c1)C(=O)N1CSCC1C(=O)S2 | CI | 0 |
N#CC(NNC(=O)c1ccccc1O)c1ccccc1 | CI | 0 |
N#CC(NNC(=O)c1ccccc1O)c1ccccc1O | CI | 0 |
N#CC(NNC(=O)c1ccccc1O)c1ccc(O)cc1 | CI | 0 |
N#CC(NNC(=O)c1ccccc1O)c1cccc(O)c1 | CI | 0 |
COc1cc(C(C#N)NNC(=O)c2ccccc2O)ccc1O | CI | 0 |
COc1ccc(C(C#N)NNC(=O)c2ccccc2O)cc1OC | CI | 0 |
O=C(NNCc1ccccc1O)c1ccccc1O | CI | 0 |
N#CC(NNC(=O)Cc1ccccc1)c1ccccc1O | CI | 0 |
N#CC(NNC(=O)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
N#CC(NNC(=O)Cc1ccccc1)c1ccc(O)cc1 | CI | 0 |
N#CC(NNC(=O)Cc1ccccc1)c1cccc(O)c1 | CI | 0 |
COc1ccc(C(C#N)NNC(=O)Cc2ccccc2)cc1OC | CI | 0 |
CN(C)c1ccc(C(C#N)NNC(=O)Cc2ccccc2)cc1 | CI | 0 |
COc1cc(C(C#N)NNC(=O)Cc2ccccc2)cc(OC)c1OC | CI | 0 |
Oc1ccc(-c2c3ccccc3c(-c3ccc(O)cc3)c3ccccc23)cc1 | CI | 0 |
COc1ccc(-c2c3ccccc3c(-c3ccc(OC)cc3)c3ccccc23)cc1 | CI | 0 |
COc1ccc(-c2c3ccccc3c(-c3ccc(OCCCCCBr)cc3)c3ccccc23)cc1 | CI | 0 |
BrCCOc1ccc(-c2c3ccccc3c(-c3ccc(OCCBr)cc3)c3ccccc23)cc1 | CI | 0 |
BrCCCCCOc1ccc(-c2c3ccccc3c(-c3ccc(OCCCCCBr)cc3)c3ccccc23)cc1 | CI | 0 |
Oc1ccc(-c2c3ccccc3c(-c3ccc(OCCBr)cc3)c3ccccc23)cc1 | CI | 0 |
COc1ccc(-c2c3ccccc3c(-c3ccc(OCCBr)cc3)c3ccccc23)cc1 | CI | 0 |
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)C(C)C3O | CA | 1 |
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)C(C)C3OC(C)=O | CA | 1 |
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)C(C)C3O[Si](C)(C)C(C)(C)C | CI | 0 |
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)C(C)C3OC(=O)CCl | CM | 1 |
COCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)C(C)C3O | CM | 1 |
CC1Oc2c3c(c4c(CO)cc(=O)oc4c2C(O)C1C)OC(C)(C)C=C3 | CI | 0 |
CCCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)C(C)C3O | CI | 0 |
CCOC(=O)C1Cc2[nH]c3ccccc3c2C(C)C1C | CI | 0 |
CCCNC(=O)Cn1c2c(c3ccccc31)CCCC2 | CI | 0 |
CC(C)CNC(=O)Cn1c2c(c3ccccc31)CCCC2 | CI | 0 |
CCN(CC)C(=O)Cn1c2c(c3ccccc31)CCCC2 | CI | 0 |
CCN(CC)CCOCCn1c2c(c3ccccc31)CCCC2 | CI | 0 |
CN(C)CCCOCCn1c2c(c3ccccc31)CCCC2 | CI | 0 |
CC(CN(C)C)OCCn1c2c(c3ccccc31)CCCC2 | CI | 0 |
COc1ccc2c(c1)OCC1c3cc(O)c(OCc4ccccc4)cc3OC21 | CA | 1 |
COc1ccc2c(c1)OCC1c3ccc(OCc4ccccc4)cc3OC21 | CM | 1 |
COc1ccc2c(c1)OCC1c3cc(OC)c(OCc4ccccc4)cc3OC21 | CA | 1 |
COc1ccc2c(c1)OCC1(C)c3cc(O)c(OCc4ccccc4)cc3OC21 | CI | 0 |
COc1ccc2c(c1)OCC1c3cc(O)c(OCc4ccccc4)cc3OC21C | CI | 0 |
CCN(CC)c1cc(OCc2ccccc2)cc2c1C1COc3cc(OC)ccc3C1O2.Cl | CI | 0 |
COc1ccc2c(c1)OC(C)(C)C1c3cc(O)c(OCc4ccccc4)cc3OC21 | CI | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(NCc2ccc3nc(-c4ccccc4)c(Cl)nc3c2)cc1)C(=O)OCC | CI | 0 |
C#CCN(Cc1ccc2nc(-c3ccccc3)c(Cl)nc2c1)c1cc(OC)c(OC)c(OC)c1 | CI | 0 |
C#CCN(Cc1ccc2nc(-c3ccccc3)c(Cl)nc2c1)c1ccc(Cl)c(Cl)c1 | CI | 0 |
C#CCN(Cc1ccc2nc(-c3ccccc3)c(N)nc2c1)c1cc(OC)c(OC)c(OC)c1 | CI | 0 |
Nc1nc2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2nc1-c1ccccc1 | CI | 0 |
COc1cc(NCc2ccc3nc(-c4ccccc4)c(N)nc3c2)cc(OC)c1OC | CI | 0 |
C#CCN(Cc1ccc2nc(-c3ccccc3)c(Cl)nc2c1)c1ccc(F)cc1 | CI | 0 |
Cl.NN=C(CCN1CCCC1)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O | CI | 0 |
Cl.O=c1oc2ccccc2c(O)c1C(CC(CCN1CCCC1)=NO)c1ccccc1 | CI | 0 |
CN(C)N=C(CCN1CCCC1)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
Cl.N=C(N)NN=C(CCN1CCCC1)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O | CI | 0 |
CNN=C(CCN1CCCC1)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
COC(=O)NN=C(CCN1CCCC1)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
Cl.N#CCC(=O)NN=C(CCN1CCCC1)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O | CI | 0 |
COc1ccc(NC(=O)C(=O)c2c(O)c3ccc(O)cc3oc2=O)c([N+](=O)[O-])c1 | CI | 0 |
Cc1c(Cl)cccc1NC(=O)C(=O)c1c(O)c2ccc(O)cc2oc1=O | CI | 0 |
Cc1ccccc1NC(=O)C(=O)c1c(O)c2ccc(O)cc2oc1=O | CI | 0 |
CCOc1ccccc1NC(=O)C(=O)c1c(O)c2ccc(O)cc2oc1=O | CI | 0 |
N#Cc1ccccc1NC(=O)C(=O)c1c(O)c2ccccc2oc1=O | CI | 0 |
CC(=O)c1cccc(NC(=O)C(=O)c2c(O)c3ccccc3oc2=O)c1 | CI | 0 |
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1c(O)c2ccccc2oc1=O | CI | 0 |
COc1ccc(-c2c(C3=NCCCN3)nnn2-c2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(-n2nnc(C3=NCCCN3)c2-c2ccc(Cl)cc2)cc1 | CI | 0 |
COc1ccc(-c2c(C3=NCCCN3)nnn2-c2ccc(Cl)cc2)cc1 | CI | 0 |
Clc1ccc(-n2nnc(C3=NCCCN3)c2-c2ccccc2)cc1 | CI | 0 |
Clc1ccc(-c2c(C3=NCCCN3)nnn2-c2ccc(Cl)cc2)cc1 | CI | 0 |
COc1ccc(-c2c(C3=NCCCN3)nnn2-c2ccccc2)cc1 | CI | 0 |
Clc1ccc(-c2c(C3=NCCCN3)nnn2-c2ccccc2)cc1 | CI | 0 |
NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)N4CCN(CCO)CC4)cccc23)cc1 | CI | 0 |
N=C(N)NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)N4CCN(CCO)CC4)cccc23)cc1 | CI | 0 |
CS(=O)(=O)OCCN1CCN(C(=O)c2cccc3c(Nc4ccc(S(N)(=O)=O)cc4)c4ccccc4nc23)CC1 | CI | 0 |
CS(=O)(=O)OCCN1CCN(C(=O)c2cccc3c(Nc4ccc(S(=O)(=O)NC(=N)N)cc4)c4ccccc4nc23)CC1 | CI | 0 |
NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)N4CCN(CCO)CC4)ccc(Cl)c23)cc1 | CI | 0 |
N=C(N)NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)N4CCN(CCO)CC4)ccc(Cl)c23)cc1 | CI | 0 |
CS(=O)(=O)OCCN1CCN(C(=O)c2ccc(Cl)c3c(Nc4ccc(S(=O)(=O)NC(=N)N)cc4)c4ccccc4nc23)CC1 | CI | 0 |
CC(C)(CN1CCCCC1)C(=O)CC(SCCN)c1ccc(Cl)cc1.Cl | CI | 0 |
CC(C)(CN1CCCCC1)C(=O)CC(SCCS(=O)(=O)O)c1ccc(Br)cc1.Cl.[NaH] | CI | 0 |
CC(C)(CN1CCCCC1)C(=O)CC(SCCS(=O)(=O)O)c1ccccc1 | CI | 0 |
Cc1ccc(C(CC(=O)C(C)(C)CN2CCCCC2)SCCS(=O)(=O)O)cc1 | CI | 0 |
COc1ccc(C(CC(=O)C(C)(C)CN2CCCCC2)SCCS(=O)(=O)O)cc1 | CI | 0 |
CC(C)(CN1CCCCC1)C(=O)CC(SCCS(=O)(=O)O)c1ccc(Cl)cc1 | CI | 0 |
CC(C)(CN1CCCCC1)C(=O)CC(SCCS(=O)(=O)O)c1ccc(Cl)c(Cl)c1 | CI | 0 |
CC(=O)NC(CCCCNCc1ccccc1)C(=O)NCc1ccccc1 | CI | 0 |
CNC(=O)N(CCCCC(NC(C)=O)C(=O)NCc1ccccc1)Cc1ccccc1 | CI | 0 |
CC(=O)NC(CCCCN(Cc1ccccc1)C(=O)N(C)N=O)C(=O)NCc1ccccc1 | CI | 0 |
C=CCNC(=O)N(CCCCC(NC(C)=O)C(=O)NCc1ccccc1)Cc1ccccc1 | CI | 0 |
C=CCN(N=O)C(=O)N(CCCCC(NC(C)=O)C(=O)NCc1ccccc1)Cc1ccccc1 | CI | 0 |
CC(=O)NC(CCCCN(Cc1ccccc1)C(=O)NCCCl)C(=O)NCc1ccccc1 | CI | 0 |
CC(=O)NC(CCCCN(Cc1ccccc1)C(=O)N(CCCl)N=O)C(=O)NCc1ccccc1 | CI | 0 |
CC(=O)NC(CCCNCc1ccccc1)C(=O)NCc1ccccc1 | CI | 0 |
CNC(=O)N(CCCC(NC(C)=O)C(=O)NCc1ccccc1)Cc1ccccc1 | CI | 0 |
CC(=O)NC(CCCN(Cc1ccccc1)C(=O)N(C)N=O)C(=O)NCc1ccccc1 | CI | 0 |
C=CCNC(=O)N(CCCC(NC(C)=O)C(=O)NCc1ccccc1)Cc1ccccc1 | CI | 0 |
C=CCN(N=O)C(=O)N(CCCC(NC(C)=O)C(=O)NCc1ccccc1)Cc1ccccc1 | CI | 0 |
CC(=O)NC(CCCN(Cc1ccccc1)C(=O)NCCCl)C(=O)NCc1ccccc1 | CI | 0 |
CC(=O)NC(CCCN(Cc1ccccc1)C(=O)N(CCCl)N=O)C(=O)NCc1ccccc1 | CI | 0 |
CC(=NO)c1sc(-c2nc(C)c(C(C)=NO)s2)nc1C | CI | 0 |
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