smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1n[nH]c(Cc2nc(C)n[nH]2)n1 | CI | 0 |
CCc1n[nH]c(=O)n1NC(=O)c1ccccc1C(=O)O | CI | 0 |
O=c1[nH]nc(-c2ccccc2)n1N=Cc1c(O)ccc2ccccc12 | CI | 0 |
CCc1n[nH]c(=O)n1N=Cc1c(O)ccc2ccccc12 | CI | 0 |
Cc1ccc(-n2c(C)n[nH]c2=O)cc1 | CI | 0 |
CC(=CCc1ccc(F)cc1)CCCCCCC(C)=CCc1ccc(F)cc1 | CI | 0 |
COc1c(C)c(CC=C(C)CCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(OC)c(OC)c1OC | CI | 0 |
COc1cc2c(c3c1C1Oc4cc(OCc5ccccc5)c(O)cc4C1C(C)(C)O3)CCC(C)(C)O2 | CI | 0 |
COc1cc2c(cc1O)C1C(O2)c2c(OC)cc3c(c2OC1(C)C)CCC(C)(C)O3 | CI | 0 |
COc1cc2c(cc1O)C1C(O2)c2ccc(OCc3ccccc3)cc2OC1(C)C | CI | 0 |
CC1(C)Oc2cc(OCc3ccccc3)ccc2C2Oc3cc(OCc4ccccc4)c(O)cc3C21 | CI | 0 |
CC(C)(C)N=c1n(C(C)(C)C)oc(=O)n1-c1ccccc1 | CI | 0 |
O=c1onc(Nc2ccccc2)n1-c1ccccc1 | CI | 0 |
CC(C)(C)N=c1n(C(C)(C)C)oc(=O)n1C(C)(C)C | CI | 0 |
CC(C)(C)Nc1noc(=O)n1C(C)(C)C | CI | 0 |
Cn1c(=O)n2n(c1=O)C(c1ccccc1)C2c1ccccc1 | CI | 0 |
O=c1n(-c2ccccc2)c(=O)n2c(-c3ccccc3)c(-c3ccccc3)n12 | CI | 0 |
CC1(C)N(OC2CCCCO2)C(c2ccccc2)[C-](c2ccccc2)[N+]1=O | CI | 0 |
CC1N(O)C(c2ccccc2)[C-](c2ccccc2)[N+]1=O | CI | 0 |
[O-][N+]1=[N+]([O-])C(c2ccccc2)C1c1ccccc1 | CI | 0 |
[O-][N+]1=C(c2ccccc2)C(c2ccccc2)=N1 | CI | 0 |
Cl.O=C(CCN1CCOCC1)c1ccc(Oc2ccc(F)cc2)cc1 | CI | 0 |
Cc1n[nH]c(=O)n1N1C(=O)c2ccccc2C1=O | CI | 0 |
COc1ccc2c(c1)CCCC2=NNS(=O)(=O)c1c(C)cc(C)cc1C | CI | 0 |
CC=C1CC2C(=O)CCC2C2c3ccccc3OC12 | CI | 0 |
COc1c2c(cc3c1C(=O)c1c(O)cccc1C3=O)CC(O)CC2 | CI | 0 |
COc1cc(C2C=C(c3ccccc3)Oc3cc4c(cc32)OCO4)cc(OC)c1OC | CI | 0 |
Cc1ccc(OCC2OC(C#N)C(Oc3ccc(C)cc3)C2Oc2ccc(C)cc2)cc1 | CI | 0 |
Br.Oc1ccc(CC2CNC(Cc3ccc(O)c(Br)c3)CN2)cc1 | CI | 0 |
O=C1NC(Cc2ccc(O)cc2)C(=O)NC1Cc1ccc(O)cc1 | CI | 0 |
COc1cc2c(cc1OC)CCc1cc(OC)c(OC)cc1CC2 | CI | 0 |
O=C(C=Cc1ccc2c(c1)OCO2)NCc1ccco1 | CI | 0 |
COc1cc2c(cc1OC)CC(=O)c1cc(OC)c(OC)cc1C=C2 | CI | 0 |
COc1ccc(CCN=C2OCc3ccccc32)cc1OC.Cl | CI | 0 |
COc1ccc2c(c1)C(=O)OCCC2 | CI | 0 |
COc1ccc(CCCNC(=O)c2cc(OC)c(OC)cc2CCO)cc1OC | CI | 0 |
Cc1cc(S(=O)(=O)Nc2nnc3c4scc(C)c4ncn23)c(S)cc1Cl | CM | 1 |
Cc1cc(S(=O)(=O)Nc2nnc3c4c(C)csc4ncn23)c(S)cc1Cl | CI | 0 |
CCC(C)C(=O)c1c(O)c(CC2OC2(C)C)c(O)c2c(C(O)CC)cc(=O)oc12 | CI | 0 |
Cc1cnc2c(c1C)C(=O)c1ccccc1C2=O | CI | 0 |
Cn1c(=O)c2nc(N=NNc3nncs3)[nH]c2n(C)c1=O | CI | 0 |
O=C(NC1CCCCC1)c1nn[nH]c1Cl | CI | 0 |
CNC(=O)c1nn[nH]c1Sc1c([N+](=O)[O-])ncn1C | CI | 0 |
NNC(=O)c1nn[nH]c1SSc1[nH]nnc1C(=O)NN | CI | 0 |
CSc1nc2c3ccccc3ccn2c1C(=O)NN=Cc1ccccc1 | CI | 0 |
CCOC(=O)c1c(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc2c3ccccc3ccn12 | CI | 0 |
COC(=O)C=C1SC([C-](C(=O)OC)[n+]2ccc3ccccc3c2)=NC1=O | CI | 0 |
O=C(Nc1cccc([N+](=O)[O-])c1)c1nnn(-c2cccc([N+](=O)[O-])c2)c1O.[NaH] | CI | 0 |
Cc1csc(NNC(=O)Nc2ccccc2)n1 | CI | 0 |
O=c1oc2cc(O)ccc2c(O)c1C(c1ccccn1)c1c(O)c2ccc(O)cc2oc1=O | CI | 0 |
O=c1oc2cc(O)ccc2c(O)c1C(c1cccnc1)c1c(O)c2ccc(O)cc2oc1=O | CI | 0 |
O=C(CCc1cc(O)cc(O)c1)NCCc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1 | CI | 0 |
O=C1SS(=O)c2ccccc21 | CI | 0 |
BrC1=C(Br)C2(SCCS2)C2CC1c1ccccc12 | CI | 0 |
BrC1C2(SCCS2)C2CC(c3ccccc32)C12SCCS2 | CI | 0 |
CC1(O)C2OC2C2(CCCO2)C2OC21 | CI | 0 |
O=S(=O)(SC1=NCCN1)c1cccc2ccccc12 | CM | 1 |
O=S(=O)(SC1=NCCN1)c1ccc2ccccc2c1 | CM | 1 |
O=C(SC1=NCCN1)c1cccc2ccccc12 | CI | 0 |
Cc1ccc2cccc3c2c1CC1(C3=O)S(=O)(=O)OCCOS1(=O)=O | CI | 0 |
O=S(=O)(O)c1cc(O)c(N=NC2S(=O)(=O)OCCOS2(=O)=O)c2ccccc12 | CI | 0 |
O=S(=O)(O)C(Cc1nc2ccccc2[nH]1)S(=O)(=O)OCCC1S(=O)(=O)OCCOS1(=O)=O.[NaH] | CI | 0 |
O=S1(=O)OCCOS(=O)(=O)C1C1c2ccccc2-c2ccccc21 | CI | 0 |
CCOC(C)=O.CCOc1cc2c(cc1O)CCC1C2CCC2(C)C(OS(=O)OC3CCC4C5CCc6cc(O)c(OCC)cc6C5CCC34C)CCC12 | CI | 0 |
Cl.O=C(NCCc1ccccn1)c1ccc2cc(C(=O)N3CC(CCl)c4ccc([N+](=O)[O-])cc43)[nH]c2c1 | CI | 0 |
C1=C(c2cnc3ccccc3n2)[SH+][Pt-2]2([SH+]1)[PH](c1ccccc1)(c1ccccc1)CC[PH]2(c1ccccc1)c1ccccc1 | CI | 0 |
C1=C(c2cnc3ccccc3n2)[SH+][Pd-2]2([SH+]1)[PH](c1ccccc1)(c1ccccc1)CC[PH]2(c1ccccc1)c1ccccc1 | CI | 0 |
C1=C(c2cnc3ccccc3n2)[SH+][Ni-2]2([SH+]1)[PH](c1ccccc1)(c1ccccc1)CC[PH]2(c1ccccc1)c1ccccc1 | CI | 0 |
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C | CI | 0 |
CC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C | CI | 0 |
CC(CO)C1=C(O)C(=O)c2c(ccc3c2CCCC3(C)C)C1=O | CI | 0 |
CC(C)c1c(O[Si](C(C)C)(C(C)C)C(C)C)c2c3c(ccc4c3c1OC4(C)C)C(C)CC2 | CI | 0 |
Cc1ccc2c3c4c(ccc13)C(C)(C)OC4=C(C(C)C)C2=O | CI | 0 |
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2CC(OC(C)=O)C3OC(C)=O)C1=O | CI | 0 |
C(#CP(c1ccccc1)c1ccccc1)P(C#CP(c1ccccc1)c1ccccc1)c1ccccc1 | CI | 0 |
Cc1ccc(N2CCC3(CC2)OCCO3)cc1 | CI | 0 |
CC(CC(=O)OCc1ccccc1)OC1OC(COC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C | CI | 0 |
Cc1cc(=NNC(=O)c2ccncc2)n2[nH]c(=N)sc2n1 | CI | 0 |
c1ccc2c(c1)[n-]n1c3ccc4nonc4c3n[n+]21 | CI | 0 |
ClC1=NSSC1(Cl)Cl | CI | 0 |
Cl.O=C1CCCC1CC(CN1CCOCC1)Sc1nnnn1-c1ccccc1 | CI | 0 |
Cc1cc(C2(c3cc(C)c(O)c4ncccc34)OC(=O)c3ccccc32)c2cccnc2c1O | CI | 0 |
CC1(C)CC(=O)c2c([nH][nH]c2=N)C1 | CI | 0 |
CCOc1ccc(N2C(=O)NC3(c4ccccc4)N(C)C(=O)N(C)C23c2ccccc2)cc1 | CI | 0 |
Cl.O=C1NC2NC3NC(=O)NC3NC2N1 | CI | 0 |
Clc1nssc1=Nc1nonc1-c1ccccc1 | CI | 0 |
ON=C1SC(=NO)C(=NO)SC1=NO | CI | 0 |
O=C1c2ccccc2C(=Nc2ccc3ccccc3c2)C1(C1=C(c2ccccc2)C(=Nc2ccc3ccccc3c2)c2ccccc21)c1ccccc1 | CI | 0 |
Nc1ccc2c3c1cccc3c(=O)n1c3ccc(Cc4ccc5c(c4)nc4c6ccc(N)c7cccc(c(=O)n54)c76)cc3nc21 | CI | 0 |
c1ccc(CN2C3C4N(Cc5ccccc5)C2C2N(Cc5ccccc5)C(C(N2Cc2ccccc2)N4Cc2ccccc2)N3Cc2ccccc2)cc1 | CI | 0 |
O=C1ON=C2C3CC4CC12CC1(C3)C(=O)ON=C41 | CI | 0 |
Cc1ccc2[nH]c3c(c2c1)CCCC3=NNC(=N)N | CI | 0 |
O=c1c2c(sc3ccccc13)NCN(CCc1ccccc1)C2 | CI | 0 |
c1ccc2c(c1)c(N1CCCCC1)cc1nc3c(cc(N4CCCCC4)c4ccccc43)nc12 | CI | 0 |
Cc1cc2ccccc2oc(=O)c1=NNc1ccccc1 | CI | 0 |
Cc1ccc(N=C2C(c3ccccc3)=C(SC3=C(c4ccccc4)C(=Nc4ccc(C)cc4)c4ccccc43)c3ccccc32)cc1 | CI | 0 |
CC(=Nc1nc(O)cc2c1C(=O)CC2)N(C)C | CI | 0 |
O=C1N=C2NOC(=O)N=C2NO1 | CI | 0 |
c1ccc2c(c1)C1=Nc3ccc(cc3)-c3nc4ccc(cc4o3)N=C3N=C(Nc4ccc5nc(oc5c4)-c4ccc(cc4)NC2=N1)c1ccccc13 | CI | 0 |
O=c1c2cc3c(=O)n4c(cc(-c5ccccc5)c5cc(Cl)ccc54)nc3cc2nc2cc(-c3ccccc3)c3cc(Cl)ccc3n12 | CI | 0 |
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