smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1cc2c(=O)cnoc2cc1O | CI | 0 |
O=C(OCc1ccccc1)N1CCN(C(=O)OCc2ccccc2)CCN(C(=O)OCc2ccccc2)CCN(C(=O)OCc2ccccc2)CCN(C(=O)OCc2ccccc2)CC1 | CI | 0 |
O=C(OCc1ccccc1)N1CCNCCNCCN(C(=O)OCc2ccccc2)CCNCC1 | CI | 0 |
O=C(CN1CCN(C(=O)OCc2ccccc2)CCN(CC(=O)N2CCCCC2)CCN(C(=O)OCc2ccccc2)CC1)N1CCCCC1 | CI | 0 |
O=C(CN1CCNCCN(CC(=O)N2CCCCC2)CCNCC1)N1CCCCC1 | CI | 0 |
O=C(O)CN1CCN2CCCCCCCCN(CC1)CCN(CC(=O)O)CC2 | CI | 0 |
O=C(O)CN1CCN2CCOCCOCCN(CC1)CCN(CC(=O)O)CC2 | CI | 0 |
O=C(O)CN1CCN2CCCCCN(CC1)CCN(CC(=O)O)CC2 | CI | 0 |
O=C(O)CN1CCN2CCOCCN(CC1)CCN(CC(=O)O)CC2 | CI | 0 |
O=C(OCc1ccccc1)N1CCNCCN(C(=O)OCc2ccccc2)CCNCC1 | CI | 0 |
N#Cc1c2n(c(=S)n(-c3ccccc3)c1=O)CCCCCCC2 | CI | 0 |
Cn1c(=O)c(C#N)c2n(c1=S)CCCCCCC2 | CI | 0 |
N#CC1=C(N)N(c2ccccc2)C(=S)N2CCCCCCCC12 | CI | 0 |
CN1C(=S)N2CCCCCCCC2C(C#N)=C1N | CI | 0 |
N#Cc1c2n(c(=S)n(-c3ccccc3)c1=N)CCCCCCC2 | CI | 0 |
Cn1c(=N)c(C#N)c2n(c1=S)CCCCCCC2 | CI | 0 |
Cc1nc2c(C#N)c3n(c2c(=O)o1)CCCC3 | CI | 0 |
CC(=O)Nc1c(C#N)c2n(c1C(=O)O)CCC2 | CI | 0 |
N#Cc1c(N=CC=Cc2ccccc2)c(C(=O)Nc2ccccc2)n2c1CCC2 | CI | 0 |
N#Cc1c(N=Cc2ccccc2)c(C(=O)Nc2ccccc2)n2c1CCC2 | CI | 0 |
N#Cc1c(N=C2CCCCC2)c(C(=O)Nc2ccccc2)n2c1CCCC2 | CI | 0 |
N#Cc1c(N=C2CCCCC2)c(C(=O)Nc2ccccc2)n2c1CCC2 | CI | 0 |
N#Cc1c(NC(=O)CN2CCOCC2)c(C(=O)Nc2ccccc2)n2c1CCCC2 | CI | 0 |
COC(=O)C(C)NC(=O)C(NS(=O)(=O)c1nc2ccccc2s1)c1ccccc1 | CI | 0 |
O=C1c2ccccc2CC12Cc1ccc3ccccc3c1C2=O | CI | 0 |
O=C1OC(C2Cc3ccc4ccccc4c3C2=O)c2ccccc21 | CI | 0 |
COC(=O)c1ccccc1C=C1Cc2ccc3ccccc3c2C1C | CI | 0 |
COC(=O)c1ccccc1C1CN=NC12Cc1ccc3ccccc3c1C2=O | CI | 0 |
Cc1ccc2c(c1C)C(=O)C1(C2)Cc2ccc3c(c2C1=O)CCC3 | CI | 0 |
Cc1ccc2c(c1C)CC1(Cc3c(ccc4c3CCC4)C1=O)C2=O | CI | 0 |
OC(c1ccco1)C(F)(F)c1nc2ccccc2o1 | CI | 0 |
OC(c1cccnc1)C(F)(F)c1nc2ccccc2o1 | CI | 0 |
OC(c1ccc(-c2ccccc2)cc1)C(F)(F)c1nc2ccccc2o1 | CI | 0 |
COc1ccc2c(=O)c3c([nH]c2c1)OCC3=O | CI | 0 |
COc1ccc2c(=O)c3ccoc3[nH]c2c1 | CI | 0 |
COC(=O)C12CCC(C(=O)OC)(Cc3c(c4ccccc4n3S(=O)(=O)c3ccccc3)C1)C2=O | CI | 0 |
Nc1nc(O)c2c(n1)NC(=O)CC2c1ccccc1 | CI | 0 |
CC1(C)C(=O)C(C)(C)C12SSC1(S2)C(C)(C)C(=O)C1(C)C | CI | 0 |
COC(=O)CN1SC2(SC13C(C)(C)C(=O)C3(C)C)C(C)(C)C(=O)C2(C)C | CI | 0 |
CSc1scc2c1C(=NNC(N)=O)CCC2 | CI | 0 |
COC(=O)C=Cc1cnc2c(c1)oc(=O)n2CCc1ccccn1 | CI | 0 |
COC(=O)C=Cc1cnc2c(c1)oc(=O)n2C | CI | 0 |
COP1(=O)OCc2cnccc2O1 | CI | 0 |
c1cc2cc(c1)CN1CCNCCN(CCNCC1)Cc1cccc(c1)CN1CCNCCN(CCNCC1)C2 | CI | 0 |
O=C(O)C(F)(F)F.c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCCNCC2)c1 | CI | 0 |
O=C(CCCNc1nc(-c2ccccc2)cs1)c1cccs1 | CI | 0 |
Cc1ccc(SC(C=O)(NC(=O)OCc2ccccc2)C(F)(F)F)cc1 | CI | 0 |
Cc1ccc(SCC2(C(F)F)NC(=O)NC2=O)cc1 | CI | 0 |
Cc1ccc(S(=O)CC2(C(F)F)NC(=O)NC2=O)cc1 | CI | 0 |
Cc1ccc(S(=O)CC(NC(=O)OCc2ccccc2)(Sc2ccccc2)C(F)F)cc1 | CI | 0 |
COC(=O)C(NC(=O)OCc1ccccc1)(C(C)S(=O)c1ccc(C)cc1)C(F)(F)F | CI | 0 |
COc1ccc(CC2Cc3ccccc3CCN2)cc1OC.Cl | CI | 0 |
CC1(C)OC2C(O)CN3CCSC3C2O1 | CI | 0 |
OCC1C(O)C(O)C2SCCN12 | CI | 0 |
OC1CN2CCSC2C(O)C1O | CI | 0 |
CC1(C)OC(C(O)CO)C(C2NCCS2)O1 | CI | 0 |
O=C1C(F)=CC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC1n1cc(F)c(=O)[nH]c1=O | CI | 0 |
NC(=O)c1csc(C2(O)COC(CO)C2O)n1 | CI | 0 |
COC(OC)C(O)C1OC=CC1n1cnc2c(N)ncnc21 | CI | 0 |
CC(=O)OCC1OC(OCCCOP(=O)(OCCC#N)OCC2OC(n3cnc4c(N)ncnc43)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)OCC1OC(OCCCOP(=S)(OCCC#N)OCC2OC(n3ccc(=N)[nH]c3=O)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
O=C1CNc2cc(N3CCOCC3)ccc2N1 | CI | 0 |
CN1CCN(c2ccc3c(c2)NCC(=O)N3)CC1 | CI | 0 |
CCC1OC2C(CC=C(C)C)=C3OC(C)(O)C(C)(CC)C(OC(=O)c4ccccc4)C3=C3OC(=O)C=C1C32 | CI | 0 |
CCC1OC2C(CC=C(C)C)=C3OC(C)(O)C(C)(CC)C(=O)C3=C3OC(=O)C=C1C32 | CI | 0 |
C=C(C)C(=O)CCC(C)C1C(OC2OC(CO)C(O)C(O)C2O)CC2(C)C3CC(O)C4C(C)(C)C(OC5OC(CO)C(O)C(O)C5O)CCC45CC35CCC12C | CI | 0 |
COc1cc2cc(C(=O)N3CC(CCl)c4c3cc([N+](C)(C)Cc3ccc([N+](=O)[O-])n3C)c3ccccc43)[nH]c2c(OC)c1OC.O=S(=O)([O-])C(F)(F)F | CI | 0 |
O=C(Nc1sccc1S(=O)(=O)c1ccccc1)c1cccnc1 | CI | 0 |
COc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCN(CCCNc4ccc5nnn6c7ccccc7c(=O)c4c56)CC3)c2c1.CS(=O)(=O)O | CI | 0 |
Cl.NCCCN1CCN(CCCNc2ccc3nnn4c5ccccc5c(=O)c2c34)CC1 | CI | 0 |
CS(=O)(=O)O.O=c1c2ccccc2n2nnc3ccc(NCCCNCCNCCCNc4ccc5nnn6c7ccccc7c(=O)c4c56)c1c32 | CI | 0 |
CS(=O)(=O)O.O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCCN1CCN(CCCNc2ccc3ncn4c5ccccc5c(=O)c2c34)CC1 | CI | 0 |
CN(CCCNc1ccc2ncn3c4ccccc4c(=O)c1c23)CCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O.CS(=O)(=O)O | CI | 0 |
Cl.NCCCN1CCN(CCCNc2ccc3ncn4c5ccccc5c(=O)c2c34)CC1 | CI | 0 |
COc1ccc2nc3cc(Cl)ccc3c(NCCCN(C)CCCNc3ccc4ncn5c6ccccc6c(=O)c3c45)c2c1.Cl | CI | 0 |
COc1ccc2[nH]c3c(C)c4ccnc(NCCCN(C)CCCNc5ccc6ncn7c8ccccc8c(=O)c5c67)c4c(C)c3c2c1.CS(=O)(=O)O | CI | 0 |
COc1ccc2[nH]c3c(C)c4ccnc(NCCCN(C)CCCNc5ccc([N+](=O)[O-])c6[nH]c7ccccc7c(=O)c56)c4c(C)c3c2c1.CS(=O)(=O)O | CI | 0 |
COc1ccc2[nH]c3c(C)c4ccnc(NCCCN(C)CCCNc5ccc6nnn7c8ccccc8c(=O)c5c67)c4c(C)c3c2c1.CS(=O)(=O)O | CI | 0 |
COc1ccc2[nH]c3c(C)c4ccnc(NCCCN(C)CCCNC(=O)NCCCN(C)CCCNc5nccc6c(C)c7[nH]c8ccc(OC)cc8c7c(C)c56)c4c(C)c3c2c1.O=C(O)C(F)(F)F | CI | 0 |
CC(=O)O.Nc1nc(N)c(C2=CCN(Cc3ccccc3)CC2)c(O)n1 | CI | 0 |
C[Si](C)(C)OC1c2[nH]c3ccccc3c2CN2C(=O)CCC12 | CI | 0 |
COc1cc(C2C3C=CC=C4CC=CC(=C43)C3CCC(=O)N32)cc(OC)c1OC | CI | 0 |
COc1cc(C(c2cccc3ccccc23)N2C(=O)CCC2C(=O)NCc2ccccc2)cc(OC)c1OC | CI | 0 |
CCOC(=O)C(C)c1nc2cc(N3CCN(C)CC3)c(F)cc2nc1O | CI | 0 |
COc1ccc(CN(Cc2ccc(OC)cc2)C(=O)CC2(O)C=CCC2)cc1 | CI | 0 |
O=C(CCCCC1CCSS1)N(C(=O)NC1CCCCC1)C1CCCCC1 | CI | 0 |
CCOC(=O)n1c2ccccc2c2c(O)c(OC)c3c(c21)C(=O)NC3=O | CI | 0 |
CCOC(=O)N1c2c(c3ccccc3n2C(=O)OCC)C(=O)C(OC)N1C(=O)OCC | CI | 0 |
CCN(CC)P1(=S)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1 | CI | 0 |
CCOC(=O)C1(NC(=O)OC(C)(C)C)CCc2[nH]oc(=O)c2C1 | CI | 0 |
CCOC(=O)C1(N)CCc2[nH][nH]c(=O)c2C1 | CI | 0 |
c1cc(CSP234N5CCN2CCN3CCN4CC5)ccc1CSP123N4CCN1CCN2CCN3CC4 | CI | 0 |
c1cc(CSP234N5CCN2CCN3CCN4CC5)cc(CSP234N5CCN2CCN3CCN4CC5)c1 | CI | 0 |
c1ccc(CSP234N5CCN2CCN3CCN4CC5)c(CSP234N5CCN2CCN3CCN4CC5)c1 | CI | 0 |
N=c1ccn(C2CC(O)C(COP(=O)(S)OC3CC(n4ccc(=N)[nH]c4=O)OC3CO)O2)c(=O)[nH]1 | CI | 0 |
OCc1cc2c(ccc3sc4ccc5sc6ccc7ncccc7c6c5c4c32)s1 | CI | 0 |
O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2n1-c1ccc3ccccc3c1SC2 | CI | 0 |
O=c1n(CCCN2CCOCC2)nc2n1-c1ccc3ccccc3c1SC2 | CI | 0 |
CCC(c1nc2ccccc2c(=O)n1NC(=O)C(C)(C)C)C1(O)CCCCC1 | CI | 0 |
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1c[nH]nc1-c1ccccc1 | CI | 0 |
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