smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CCN(CC)c1c(-c2c(OC(C)C)c(=O)c2=O)c(=O)n2ccsc2c1OC(C)=O | CI | 0 |
CCN(CC)c1c(-c2c(N(CC)CC)c(OC(C)=O)c3sccn3c2=O)c(=O)n2ccsc2c1OC(C)=O | CI | 0 |
CC(C)Oc1c(-c2c(OC(C)C)c(=O)c2=O)c(=O)c1=O | CI | 0 |
Cc1ccc(C)n1-c1ccccc1C1C=Cn2c3c1c(=O)c(OC(C)C)c(OC(C)C)c-3n[nH]c2=O | CI | 0 |
Cc1ccc(C)n1-c1ccccc1C1C=CN(C(=O)OC(C)(C)C)C=C1 | CI | 0 |
CC(C)Oc1c(-c2ccc(F)cc2)c(O)c2c3c1oc(=O)n3C=CC2C | CM | 1 |
N=c1oc2ccc3ccccc3c2cc1C(N)=S | CI | 0 |
CCN(CC)c1ccc2cc(C(=O)Nc3cccc4ccccc34)c(=N)oc2c1 | CI | 0 |
O=c1oc2ccccc2cc1-c1nc(O)c2ccccc2n1 | CI | 0 |
N=c1oc2ccc3ccccc3c2cc1-c1nc(O)c2ccccc2n1 | CI | 0 |
N=c1oc2ccccc2cc1-c1nc2ccccc2[nH]1 | CI | 0 |
O=C1OCC=C1COC1OC(CO)C(O)C(O)C1O | CI | 0 |
CC(CCCN1CCN(C)CC1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C.Cl | CI | 0 |
CC(CCCN1CCOCC1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C.Cl | CI | 0 |
CC(CCCN1CCCCC1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C.Cl | CI | 0 |
O=C(O)CCCCCCCc1ccc(C(=O)OCC2OC3OC4C(COC(=O)c5ccc(CCCCCCCC(=O)O)cc5)OC(OC5C(COC(=O)c6ccc(CCCCCCCC(=O)O)cc6)OC(OC6C(COC(=O)c7ccc(CCCCCCCC(=O)O)cc7)OC(OC7C(COC(=O)c8ccc(CCCCCCCC(=O)O)cc8)OC(OC8C(COC(=O)c9ccc(CCCCCCCC(=O)O)cc9)OC(OC2C(OS(=O)(=O)O)C3OS(=O)(=O)O)C(OS(=O)(=O)O)C8OS(=O)(=O)O)C(OS(=O)(=O)O)C7OS(=O)(=O)O)C(OS(=O... | CM | 1 |
COc1cccc(N(CN2CC=CC2=O)C(C)=O)c1 | CI | 0 |
CCOC(=O)C(=CNc1ccc(N(C2=NCC(C)S2)c2ccc(F)c(Cl)c2)cc1)C(=O)OCC | CI | 0 |
CCOC(=O)C(NCc1ccc2c(c1)OCO2)(NC(=O)c1ccccc1)C(F)(F)F | CI | 0 |
CCOC(=O)C(NC(=O)c1ccccc1)(Nc1cc(C)on1)C(F)(F)F | CI | 0 |
CCOC(=O)C(NC(=O)c1ccccc1)(N1CCOCC1)C(F)(F)F | CI | 0 |
Cc1ccnc(NC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)c1 | CI | 0 |
Cc1ccc(S(=O)(=O)NNCNC(=O)c2ccccc2)cc1 | CI | 0 |
N#Cc1nc(C#N)c(NC(=O)c2ccccc2C(=O)O)[nH]1 | CI | 0 |
N#Cc1nc(-c2cccc(-c3nc(C#N)c(N)o3)n2)oc1N | CI | 0 |
CC1(C)OCC2OC3(c4nc(C#N)c(N)o4)OC(C)(C)OC3C2O1 | CI | 0 |
N#Cc1nc(C2CCC2)oc1N | CI | 0 |
N#Cc1nc(C=Cc2cccnc2)oc1N | CI | 0 |
N#Cc1nc(CCC(c2nc(C#N)c(N)o2)N2C(=O)c3ccccc3C2=O)oc1N | CI | 0 |
CC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c5)n(C)c4)n(C)c3)n(C)c2)n(C)c1.O=C(O)C(F)(F)F | CI | 0 |
CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cn1C.O=C(O)C(F)(F)F | CI | 0 |
CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCCNC(=O)c4cc(NC(=O)c5cc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)cn1C.O=C(O)C(F)(F)F | CI | 0 |
CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.O=C(O)C(F)(F)F | CM | 1 |
CN(C)CCCNC(=O)CNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCNC(=O)c4cc(NC(=O)c5cc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)cn1C.O=C(O)C(F)(F)F | CI | 0 |
CCN1C(=CC#CC(C)=Cc2sc3ccc(Cl)cc3[n+]2CC)Sc2ccc(Cl)cc21.[I-] | CI | 0 |
CCc1ccc2c(c1)C(=O)[OH+][Cu-3]13Oc4ccc(CC)cc4C(=O)[OH+][Cu-3](O2)(Oc2ccc(CC)cc2C(=O)[OH+]1)[OH+]C(=O)c1cc(CC)ccc1O3 | CI | 0 |
O=c1ccn(-c2ccccn2)c(=O)n1-c1ccccn1 | CI | 0 |
O=c1ccn(C2OC(COC3CCCCO3)C(OC3CCCCO3)C2OC2CCCCO2)c(=O)n1-c1ccccc1 | CI | 0 |
COc1cc(C)c(C=CC(=O)N2C(=O)OCC2c2ccccc2)c(C)c1 | CI | 0 |
N#Cc1c(S)nc2c(c1C=Cc1ccccc1)CCCCC2 | CM | 1 |
COc1cc(NC=C2C(=O)OC(C)(C)OC2=O)c(OC)c(C)c1OC | CI | 0 |
COc1ccc(C=O)cc1Oc1ccc(CC2c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCN(C)C5=O)CCN2C)cc1.Cl | CI | 0 |
CS(=O)(=O)N1CC(CCl)c2ccc(SSc3ccc4c(c3)N(S(C)(=O)=O)CC4CCl)cc21 | CI | 0 |
O=C(OCc1ccccc1)C1OC1C(=O)OCc1ccccc1 | CI | 0 |
CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)C(=O)C(O)C3(C)CCC12C | CI | 0 |
CC12OCC(c3ccccc3)N1C(=O)C1C2CC12SCCS2 | CI | 0 |
CCN1CCC(CNC(=O)c2ccc(N)cc2)N1CC | CI | 0 |
CCOC(=O)CN1C(=O)c2c(c(C)n(-c3ccccc3)c2C)C1=O | CI | 0 |
Cl.OCC1CCCCN1Cc1nc2cc(Cl)ccc2[nH]1 | CI | 0 |
CC(C)(C)c1ccc2c(c1)OCc1n[nH]c(n1)COc1cc(C(C)(C)C)ccc1OCCOCCO2 | CI | 0 |
CC(C)(C)OC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(NCCNC(=O)C(CCCCNC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)c2c1C(=O)c1ccccc1C2=O | CI | 0 |
CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C | CI | 0 |
CCOc1cc2c(cc1O)C=CC1C2CCC2(C)C(O)CCC12 | CI | 0 |
COC1C=CC=CC=CCC(OC(=O)C(C)NC(=O)C2CCCCC2)C(C)C(O)C(C)=CCCc2c(O)c(cc3c2SCC(=O)N3)NC(=O)C1 | CI | 0 |
CCOC=NC1=C(C#N)SC2=NC(=Cc3ccco3)C(=O)N21 | CI | 0 |
NC1=C(N2CCCCC2)C(=O)NC2=NC(=Cc3ccco3)C(=O)N21 | CI | 0 |
O=C1NC(=S)NC1C(Cc1ccccc1)c1ccco1 | CI | 0 |
Cc1ccc(NC2=NC(=Cc3ccco3)C(Cl)=N2)cc1 | CI | 0 |
Cc1ccc(NC2=NC(=Cc3ccccc3)C(Cl)=N2)cc1 | CI | 0 |
S=C1N=C(Cl)C(=Cc2ccco2)N1 | CI | 0 |
O=C1NC(=S)NC1=Cc1ccco1 | CI | 0 |
O=C1NC(N2CCOCC2)=NC1=Cc1ccco1 | CI | 0 |
O=C1NC(N2CCOCC2)=NC1=Cc1cccs1 | CI | 0 |
O=c1[nH]c2nc3ccccc3c(=O)n2c1=Cc1ccco1 | CI | 0 |
O=c1[nH]c2nc3ccccc3c(=O)n2c1=Cc1cccs1 | CI | 0 |
O=C1NC(N2CCCCC2)=NC1=Cc1ccco1 | CI | 0 |
N=C1C(=N)c2ccccc2-c2ccccc21 | CI | 0 |
COC1OC2COC1(OCc1ccccc1)C1OC(C)(C)OC21 | CI | 0 |
COC12OCC(OC1OCc1ccccc1)C1OC(C)(C)OC12 | CI | 0 |
COC1OC2COC1(OC)C1OC(C)(C)OC21 | CI | 0 |
S=C(Nc1c2c(nc3ccccc13)CCCC2)Nc1c2c(nc3ccccc13)CCCC2 | CI | 0 |
CN1CCN(C(=S)N2CCN(C)CC2)CC1 | CI | 0 |
Cc1ccc(S(=O)CC2=NOC(c3ccccc3)C2c2ccccc2)cc1 | CI | 0 |
CS(=O)CC1=NOC(c2ccccc2)C1c1ccccc1 | CI | 0 |
Cc1c(CN2CCOCC2)c(CN2CCOCC2)c(C)n1-c1ccc(Cl)cn1 | CI | 0 |
Cc1c(CN2CCN(C)CC2)c(CN2CCN(C)CC2)c(C)n1-c1ccc(Cl)cc1 | CI | 0 |
OCCN(CCO)c1ccc2c(-c3ccccc3)cc(N(CCO)CCO)nc2n1 | CI | 0 |
CCOC(=O)C(C)OC(=O)C(C)(NC(=O)c1ccccc1C(=O)OC)C1NC=C(C(=O)OC)CS1 | CI | 0 |
CC(=O)Nc1ccccc1S(=O)(=O)c1c(-c2c(C)c(Cl)c(C)c(Cl)c2C)noc1C | CI | 0 |
N#CC(=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])N1CCCCC1 | CI | 0 |
O=C1C2=C(SCCS2)C(=O)c2c(Sc3ccc(Cl)cc3)c(Sc3ccc(Cl)cc3)c(Sc3ccc(Cl)cc3)c(Sc3ccc(Cl)cc3)c21 | CI | 0 |
O=c1c2sc3ccccc3sc=2c(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c12 | CI | 0 |
CC(C)NC(=NC#N)NS(=O)(=O)c1cnccc1NC1CCCCCCC1 | CI | 0 |
COC(=O)C1C=CN(N(C)C)C2=C1C(=O)c1c(O)cccc1C2=O | CI | 0 |
CC1C=CN(N(C)C)C2=C1C(=O)c1cnccc1C2=O | CI | 0 |
COC(=O)C(N1C(=O)c2ccccc2C1=O)C1(C)CC(Cl)=NO1 | CI | 0 |
COc1cc2c(cc1OC)-c1cc3ccccc3c(=O)n1CCC2 | CI | 0 |
COc1nc(C(=O)NNC(=O)c2nc(OC)c3ccccc3c2-c2ccccc2)c(-c2ccccc2)c2ccccc12 | CI | 0 |
Cc1ccc(C(=C2Sc3ccccc3S2)C(=C2Sc3ccccc3S2)c2ccc(C)s2)s1 | CI | 0 |
Br.Clc1nc2n(c1C=Cc1cccs1)CCS2 | CI | 0 |
COc1cccc2c1CCc1sc(CN3CCN(C)CC3)nc1-2.Cl | CI | 0 |
CN1CCN(Cc2nc3c(s2)CCc2sccc2-3)CC1.Cl | CI | 0 |
Cc1cc(C(=O)CCCCOc2ccc(C3=NCCO3)cc2)c(C)n1C | CI | 0 |
Cc1ccc(CCCCCOc2ccc(C3=NCCO3)cc2)s1 | CI | 0 |
Oc1nc(O)c2c(n1)CSS2 | CI | 0 |
CCc1n[nH]c(=O)n1N1C(=O)CCC1=O | CI | 0 |
CN(C)N=Nc1ccc2[nH]c(=O)[nH]c2c1 | CI | 0 |
Cc1csc(-n2nc(C)cc2C)n1 | CI | 0 |
CCOC(=O)c1nnsc1NC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)Nc2snnc2C(=O)OCC)c(=O)n(CCCCCCNC(=O)Nc2snnc2C(=O)OCC)c1=O | CI | 0 |
SCCN1CCCN(CCS)CCC1 | CI | 0 |
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