smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CN1C(OCc2ccccc2)c2c(ccc3c2OCO3)C2C=Cc3cc4c(cc3C21)OCO4 | 0 |
COc1c2c(cc3c1C(=O)Cc1ccc4c(c1CN(C)CC3)OCO4)OCO2 | 0 |
COc1cccc(N2C(=O)c3c(c4[nH]c5ccccc5c4c4ccc(C(C)(C)C)cc34)C2=O)c1 | 0 |
COc1ccc(N2C(=O)c3c(c4[nH]c5ccccc5c4c4ccc(C(C)(C)C)cc34)C2=O)cc1 | 0 |
CC(C)(C)C1CCC2c3c([nH]c4ccccc34)C3C(=O)N(c4ccc(F)cc4)C(=O)C3C2C1 | 0 |
COc1ccc2[nH]c3c(c2c1)C1CCC(C(C)(C)C)CC1C1C(=O)N(c2ccccc2)C(=O)C31 | 0 |
CC1CC2C(=O)N(c3ccccc3)C(=O)C2c2[nH]c3ccc(Br)cc3c21 | 0 |
COc1ccc2[nH]c3c(c2c1)C(C)CC1C(=O)N(c2ccccc2)C(=O)C31 | 0 |
COc1ccc2[nH]c3c(c2c1)C(c1ccccc1)CC1C(=O)N(c2ccccc2)C(=O)C31 | 0 |
COc1ccc2[nH]c3c4c(c5cc(C(C)(C)C)ccc5c3c2c1)C(=O)N(c1ccccc1)C4=O | 0 |
COc1ccc2[nH]c3c4c(cc(-c5ccccc5)c3c2c1)C(=O)N(c1ccccc1)C4=O | 0 |
O=C1c2ccc3c4ccccc4n(Cc4ccccc4)c3c2C(=O)N1c1ccccc1 | 0 |
Cc1cccc2c1c1ccc3c(c1n2C)C(=O)C=CC3=O | 0 |
Cn1cc(-c2ccc3c4ccccc4n(C)c3c2)c2ccccc21 | 0 |
O=C1CC2C(C=CC23CCCC3)N1O | 0 |
O=C1CC2C(CCC23CCCC3)N1 | 0 |
O=C1CC2C(CCC23CC3)N1 | 0 |
O=C1CC2C(C=CC23CC3)N1O | 0 |
O=C(O)c1ccc(C2C(=O)NC3CCCC32)cc1 | 0 |
CCOC(=O)C(C(=O)c1ccccc1)=[N+]1c2ccccc2S[C-]1C | 0 |
CCOC(=O)C(C=O)=[N+]1c2ccccc2N(C)[C-]1C | 0 |
CCOC(=O)C(C(=O)c1ccccc1)=[N+]1c2ccccc2N(C)[C-]1C | 0 |
CCOC(=O)C(C(=O)c1ccc([N+](=O)[O-])cc1)=[N+]1c2ccccc2N(C)[C-]1C | 0 |
CCOC(=O)C(=O)C(C(=O)OCC)=[N+]1c2ccccc2N(C)[C-]1C | 0 |
CCCCOC1CC2(c3ccc(OC)cc3)C(=O)c3ccccc3N2O1 | 0 |
CC1(C)Oc2ccccc2N2OC3C(=O)N(c4ccccc4)C(=O)C3C21c1ccccc1 | 0 |
CCOC(=O)C1=C(C(=O)OCC)C2(c3ccccc3)N(O1)c1ccccc1C2(C)C | 0 |
CC1(C)C(c2ccccc2)=NN(O)c2ccccc21 | 0 |
Brc1ccc2c(c1)C1(c3cc(Br)ccc3-2)c2cc(Br)ccc2-c2ccc(Br)cc21 | 0 |
CCOC(=O)c1cc(-c2ccc(-c3cc(C(=O)OCC)c(C#N)c(N)c3C#N)cc2)c(C#N)c(N)c1C#N | 0 |
Cc1ccc([N+](=O)[O-])c2c(NCCNC(=O)c3cc(C(=O)NCCNc4ccnc5c(C)ccc([N+](=O)[O-])c45)n(C)n3)ccnc12.Cl | 0 |
Cc1ccc([N+](=O)[O-])c2c(NCCNC(=O)Cn3ccnc3[N+](=O)[O-])ccnc12.Cl | 0 |
O=[N+]([O-])c1nccn1CCC[n+]1ccc2ccccc2c1.[Br-] | 0 |
Cc1ncc([N+](=O)[O-])n1CCn1ccnc1[N+](=O)[O-] | 0 |
Cc1ncc([N+](=O)[O-])n1CC(O)Cn1ccnc1[N+](=O)[O-] | 0 |
Cc1ncc([N+](=O)[O-])n1CC(O)Cn1cnc([N+](=O)[O-])n1 | 0 |
C=CCCC(OCOCCOC)c1cc(C)c(O[Si](C)(C)C(C)(C)C)c(C)c1 | 0 |
COCCOCOC(CCCCO)c1cc(C)c(O[Si](C)(C)C(C)(C)C)c(C)c1 | 0 |
Cc1cc(C(O)CCCc2ccccc2)cc(C)c1O | 0 |
C=CCCC(O)c1cc(C)c(O)c(C)c1 | 0 |
CC(=O)Oc1c2c(c(O)c3ccccc13)C(n1cnc3c(ncn3C3OC(CO)C4OC(C)(C)OC43)c1=N)CCC2 | 0 |
Cl.N=C(N)Cn1cnc2ccccc21 | 0 |
N#Cc1ccc(OCCSCCCCCCCCCCSCCOc2ccc(C#N)cc2)cc1 | 0 |
Clc1ccc(SCCCCCCCCCCSc2ccc(Cl)cc2)cc1 | 0 |
c1ccc2c(OCCSCCCCCCCCCCSCCOc3cccc4ccccc34)cccc2c1 | 0 |
O=C(C=Cc1ccc(OCCSCCCCCCCCCCSCCOc2ccc(C=CC(=O)c3ccc(Cl)cc3)cc2)cc1)c1ccc(Cl)cc1 | 0 |
c1ccc(OCCSCCCCCCCCCCSCCOc2ccccc2)cc1 | 0 |
O=C(C=Cc1ccc(OCCCCCCCCCCOc2ccc(C=CC(=O)c3ccc(Cl)cc3)cc2)cc1)c1ccc(Cl)cc1 | 0 |
Clc1ccc(OCCSCCCCCCCCCCSCCOc2ccc(Cl)cc2)cc1 | 0 |
O=C(c1ccc(Cl)cc1)c1ccc(OCCCCCCCCCCOc2ccc(C(=O)c3ccc(Cl)cc3)cc2)cc1 | 0 |
Cc1c(CCl)c(=O)oc2c(C)c3occ(CCl)c(=O)c3cc12 | 0 |
Cc1c(C)c2cc3c(=O)ccoc3c(C)c2oc1=O | 0 |
O=C(c1ccc(Cl)cc1)c1ccc(OCCSCCCCCCCCCCSCCOc2ccc(C(=O)c3ccc(Cl)cc3)cc2)cc1 | 0 |
Clc1ccc(SCCSCCCCCCCCCCSCCSc2ccc(Cl)cc2)cc1 | 0 |
CCOC(=O)C(C)(C)Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1 | 0 |
O=C(C=Cc1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1)c1ccccc1 | 0 |
O=C(COc1ccc2c(=O)cc(-c3ccccc3)oc2c1)N1CCN(c2ccccc2)CC1 | 0 |
Cc1c(C)c2cc3c(=O)c(CCl)coc3c(C)c2oc1=O | 0 |
O=C(C=Cc1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1)c1ccc(Cl)cc1 | 0 |
COc1ccc(C(=O)C=Cc2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)cc1 | 0 |
CC(C)(Oc1ccc(C=CC(=O)c2ccc(Cl)cc2)cc1)C(=O)Nc1c(Cl)cccc1Cl | 0 |
O=C(c1ccc(Cl)cc1)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1 | 0 |
O=C(COc1ccc2c(=O)cc(-c3ccc(Cl)cc3)oc2c1)N1CCN(c2ccccc2)CC1 | 0 |
O=C(COc1ccc(C=CC(=O)c2ccc(Cl)cc2)cc1)Nc1c(Cl)cccc1Cl | 0 |
O=c1c(Cc2ccccc2)c(O)cc2n1CCC2 | 0 |
CCC1CN2CCC3(c4ccccc4)CC(C(=O)OC)=CC1C23 | 0 |
Cc1c(C)c2ccc3oc4ccccc4c3c2oc1=O | 0 |
Oc1cc2cc(-c3ccccc3)[nH]c2c2ccccc12 | 0 |
CC1=CCP(C(F)(F)F)P(C(F)(F)F)C1 | 0 |
O=S1(=O)COc2ccccc2-c2ncncc21 | 0 |
COC(=O)C(C#CCCCCC#CC(NC(=O)OCc1ccccc1)(C(=O)OC)C(F)(F)F)(NC(=O)OCc1ccccc1)C(F)(F)F | 0 |
CCOC(=O)C1=NC(c2ccccc2)(c2ccccc2)OC1=C(Cl)Cl | 0 |
CC(=CC(=O)Nc1ccc2nn[nH]c2c1)Nc1ccc2nn[nH]c2c1 | 0 |
Cc1ccsc1C(=S)Nc1ccc(Cl)c(C=NOC(C)(C)C)c1 | 1 |
CC(C)OC(=S)Nc1ccc(Cl)c(C=NOC(C)(C)C)c1 | 1 |
CC(C)(C)ON=Cc1cc(NC(=S)c2ccccc2)ccc1Cl | 1 |
Cc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C(C)C)C(C)C)c1 | 1 |
CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C.C[Sn](Br)(Br)Br | 0 |
CCOP(=O)(CCP(=O)(OCC)OCC)OCC.CC[Sn](Cl)(Cl)CC | 0 |
CC(C)OP(=O)(OC(C)C)C(N(C)C)P(=O)(OC(C)C)OC(C)C.Cl[Sn](Cl)(Cl)c1ccccc1 | 0 |
C[Sn](C)(C)OC(=O)C(O)c1ccccc1 | 0 |
CC(=O)OC(C(=O)O[Sn](C)(C)C)c1ccccc1 | 0 |
CC[Ge](CC)(CC)OC(=O)C(O[Ge](CC)(CC)CC)c1ccccc1 | 0 |
CCCC[Ge](CCCC)(CCCC)OC(=O)C(O)c1ccccc1 | 0 |
COC(=O)C(O[Ge](C)(C)C)c1ccccc1 | 0 |
CC(=O)OC(C(=O)O[Ge](C)(C)C)c1ccccc1 | 0 |
CC[Ge](CC)(CC)OC(=O)C(OC(C)=O)c1ccccc1 | 0 |
CCCC[Ge](CCCC)(CCCC)OC(=O)C(OC(C)=O)c1ccccc1 | 0 |
CCCC[Ge](CCCC)(CCCC)OC(=O)C(OC)c1ccccc1 | 0 |
COC(C(=O)O[Ge](C)(C)C)c1ccccc1 | 0 |
CCCC[Sn](CCCC)(CCCC)OC(=O)C(OC)c1ccccc1 | 0 |
CCCC[Sn](CCCC)(CCCC)OC(=O)C(OC(C)=O)c1ccccc1 | 0 |
O=S1(=O)Cc2nc3ccccc3n2C1c1c(F)cccc1F | 1 |
C#CCNC(=O)NCCCC(NC(C)=O)C(=O)NCc1ccccc1 | 0 |
C#CCN(N=O)C(=O)NCCCC(NC(C)=O)C(=O)NCc1ccccc1 | 0 |
C#CCNC(=O)NCCCCC(NC(C)=O)C(=O)NCc1ccccc1 | 0 |
C#CCN(N=O)C(=O)NCCCCC(NC(C)=O)C(=O)NCc1ccccc1 | 0 |
CSC(C)=NOC(=O)NCCCCNc1ccc(N=[N+]=[N-])cc1 | 0 |
O=C1C2Cc3ccccc3CN2C(=O)N1CN1CCN(CN2C(=O)C3Cc4ccccc4CN3C2=O)CC1 | 0 |
COC(=O)c1c2c(c(-c3ccccc3)c3c1-c1nc(Cl)ccc1CC3)CCc1ccc(Cl)nc1-2 | 0 |
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