smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COC(=O)n1c(C)c(C=O)c2ccc(OC)cc21 | 0 |
COC(=O)c1c[nH]c2c1-c1cc(C(=O)OCc3ccccc3)n(S(=O)(=O)c3ccc(C)cc3)c1C(=O)C2=O | 0 |
COC(=O)c1cc2c(n1S(=O)(=O)c1ccc(C)cc1)C(=O)C(=O)c1[nH]cc(C(=O)OCc3ccccc3)c1-2 | 0 |
COC(=O)C(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1 | 0 |
COC(=O)c1cc(-c2c[nH]cc2C(=O)OCc2ccccc2)cn1S(=O)(=O)c1ccc(C)cc1 | 0 |
CCOP(=O)(OCC)OC1c2[nH]cc(C(=O)OCc3ccccc3)c2-c2cc(C(=O)OC)[nH]c2C1OC | 0 |
CCOP(=O)(OCC)Oc1c(OC)c2[nH]c(C(=O)OC)cc2c2c(C(=O)O)c[nH]c12 | 0 |
CCOP(=O)(OCC)OC1c2[nH]ccc2-c2cc(C(=O)OC)[nH]c2C1OC | 0 |
CCOC(=O)c1c[nH]cc1-c1cn(S(=O)(=O)c2ccccc2)cc1C | 0 |
O=Cc1cc(C(=O)OCc2ccccc2)n(S(=O)(=O)c2ccccc2)c1 | 0 |
COP(=O)(C=Cc1cc(C(=O)OCc2ccccc2)n(S(=O)(=O)c2ccccc2)c1)OC | 1 |
COC(=O)c1cc(C=CC(=O)Cc2ccccc2)cn1S(=O)(=O)c1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)n2cc(C#N)c(C#N)c2)cc1 | 0 |
Cc1ccc(S(=O)(=O)n2cc(C=O)c(-c3cn(S(=O)(=O)c4ccc(C)cc4)cc3-c3cn(S(=O)(=O)c4ccc(C)cc4)cc3C=O)c2)cc1 | 0 |
Cc1ccc(S(=O)(=O)n2cc(C=CC#N)c(-c3cn(S(=O)(=O)c4ccc(C)cc4)cc3-c3cn(S(=O)(=O)c4ccc(C)cc4)cc3C=CC#N)c2)cc1 | 0 |
CC(C)[Si](OC1=CCCC2NC(=O)C(Cc3ccc([N+](=O)[O-])cc3)C12C)(C(C)C)C(C)C | 0 |
CC(C)[Si](OC1=CCCC2NC(=O)C(Cc3ccccc3)C12C)(C(C)C)C(C)C | 0 |
CC(C)[Si](OC1=C(c2ccccc2)C(NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)CCC1)(C(C)C)C(C)C | 0 |
O=C1CCCC2(CCCC(O)C2)N1 | 0 |
O=C(O)c1cc(OS(=O)(=O)O)c(OS(=O)(=O)O)c(OS(=O)(=O)O)c1.[KH] | 0 |
OC1C2CN3CCN(C2)CC1(c1ccccc1)C3 | 0 |
NN=C1C2CN3CCN(C2)CC1(c1ccc([N+](=O)[O-])cc1)C3 | 0 |
O=C(O)C(NCc1ccccc1)C(NCc1ccccc1)C(=O)O | 0 |
CC1(C)OC2COC(=O)C2O1 | 0 |
N#CCCC(C=O)(CCC#N)CCC#N | 0 |
CC(C)C1OCC(CO)CO1 | 0 |
CCOC(=O)N1N(c2ccccc2)C(=O)C1(c1ccccc1)c1ccccc1 | 0 |
c1ccc(C2=NCCc3cc4c(cc32)OCO4)cc1 | 0 |
Cc1ccc(C(CCO)CCO)nc1 | 0 |
C#CCCCOc1ncccn1 | 0 |
c1ccc(COc2ncccc2C2SCCCS2)cc1 | 0 |
CC(=O)OC1CC(C)(C)C(=C=CC(C)=CC=CC=CC=C(C)C=C2C=C(C=CC34OC3(C)CC(O)CC4(C)C)C(=O)O2)C(C)(O)C1 | 0 |
CC(C)C(C)C1(C)CC1C(C)C1CCC(C2CC=C3CC(O)CCC3(C)C2=O)C1(C)CCO | 0 |
C=C1C(Cl)C2OC(=O)C(C)C2(O)C(OC(C)=O)C2C(C)(O)C(OC(=O)CCC)CC(OC(C)=O)C2(C)C(OC(C)=O)C2OC12 | 0 |
Cc1cn(C2CC(Br)C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O | 0 |
N=C(NO)c1nsnc1C(=N)NO | 0 |
N#Cc1nsnc1-c1nc(-c2nsnc2C#N)nc(-c2nsnc2C#N)n1 | 0 |
Oc1nc2[nH]c(-c3ccc(Br)cc3)cc2c2ccccc12 | 0 |
CCOCC(NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(N)=O | 0 |
CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | 0 |
CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(CC(=O)OCc1ccccc1)C(N)=O | 0 |
CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)OCc1ccccc1 | 0 |
CC(NC(=O)CNC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccccc1 | 0 |
CC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1 | 0 |
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1 | 0 |
CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)OC(C)(C)C)C(=O)N(C)C | 0 |
CC(NC(=O)CNP(=O)(c1ccccc1)c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccccc1 | 0 |
CCOC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)OC(C)(C)C | 0 |
COc1ccc(COC(=O)NCC(=O)NC(C)C(=O)NC(Cc2ccccc2)C(=O)OCc2ccccc2)cc1 | 0 |
COCCC(NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(N)=O | 0 |
O=C1c2c(O)cccc2C(O)C23OC12CCC1(O)CCCC(O)C13 | 0 |
CC(C)[Si](OC1CCCC23OC2CC2C(=O)c4c(O)cccc4C(=O)C2(O)C13)(C(C)C)C(C)C | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OC(=O)c6ccccc6)c(C(=O)O)c5)c5cc(Cl)c(OC(=O)c6ccccc6)c(C(=O)O)c5)CCC4(C)C3CCC12C.[NaH] | 0 |
CCOC(=O)C1=NNC(C(=O)c2ccccc2)C1c1ccccc1 | 0 |
CC(C)(C)c1cc(-c2ccc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2)cc(C(C)(C)C)c1O | 0 |
Cc1cc(C2(O)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c(C)cc1C1(O)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1 | 0 |
Cc1cc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)cc1-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | 0 |
CC(C)(C)C1=CC(O)(c2c3ccccc3c(C3(O)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)c3ccccc23)C=C(C(C)(C)C)C1=O | 0 |
COC(=O)C(NC(=O)C12CCC(C)(C(=O)O1)C2(C)C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | 0 |
CC(C)(C)c1cc(C2NC(=O)NC2=O)cc(C(C)(C)C)c1O | 0 |
CCCCOC(=O)C(NC(C(=O)OCCCC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | 0 |
CC(C)(C)c1cc(C2COC(=O)COCC(=O)OCCOCCOCCO2)cc(C(C)(C)C)c1O | 0 |
CC(C)(C)c1cc(C2COC(=O)COCCOCC(=O)OCCOCCO2)cc(C(C)(C)C)c1O | 0 |
CCOC(=O)C(O)(C(=O)OCC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | 0 |
CC(C)(C)c1cc(C(O)(C(=O)O)C(=O)O)cc(C(C)(C)C)c1O | 0 |
CC(C)(C)c1cc(C(CO)OCCOCCO)cc(C(C)(C)C)c1O | 0 |
CC(C)(C)c1cc(C2COC(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CO2)cc(C(C)(C)C)c1O | 0 |
CC1=C(C2=C(C)C(=O)C(=O)c3cc(C)ccc32)c2ccc(C)cc2C(=O)C1=O | 0 |
O=C1C=C(C2=CC(=O)C(=O)c3ccccc32)c2ccccc2C1=O | 0 |
Cc1c2c(c(C)c3c1[OH+][Re+](C#[O+])(C#[O+])(C#[O+])([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[OH+]3)OCO2 | 0 |
Cc1c2c(c(C)c3c1[OH+][Re+](C#[O+])(C#[O+])(C#[O+])(C#[O+])[OH+]3)OCO2 | 0 |
Cc1c2c(c(-c3c4c(c(C)c5c3[OH+][Re+](C#[O+])(C#[O+])(C#[O+])(C#[O+])[OH+]5)OCO4)c3c1[OH+][Re+](C#[O+])(C#[O+])(C#[O+])(C#[O+])[OH+]3)OCO2 | 0 |
Nc1cc2cccc[n+]2c2cccc(Cl)c12.[Cl-] | 0 |
Nc1cc2cccc[n+]2c2cc(Cl)ccc12.[Cl-] | 0 |
Oc1cc2cccc[n+]2c2cccc(Cl)c12.[Cl-] | 0 |
Oc1cc2cccc[n+]2c2cc(Cl)ccc12.[Cl-] | 0 |
C[N+](C)(C)C(CSSCC(C(O)=[OH+])[N+](C)(C)C)C(=O)[O-] | 0 |
N#Cc1c(Sc2ccccc2N)cccc1Sc1ccccc1N | 0 |
N#Cc1ccccc1CSc1ncnc2[nH]cnc12 | 1 |
N#Cc1cccc(CSc2ncnc3[nH]cnc23)c1 | 0 |
N#Cc1ccc(CSc2ncnc3[nH]cnc23)cc1 | 0 |
CCOC(=O)C1=C(C)NC(c2ccco2)=C(C#N)C1c1cccc([N+](=O)[O-])c1 | 0 |
CN(C(=O)C12C3C4C1C1C2C3C41C(=O)O)C(C)(C)C | 0 |
CC(C)N(C)C(=O)C12C3C4C1C1C2C3C41C#N | 0 |
CC(C)(C)NC(=O)C12C3C4C1C1C2C3C41C(=O)NC(C)(C)C | 0 |
O=C(O)C12C3C4C1C1C2C3C41C(=O)O | 0 |
COC(=O)C12C3C4C1C1C2C3C41C(=O)NC(C)(C)CC(=O)O | 0 |
CC(C)(C)OC(=O)NC12C3C4C1C1C2C3C41NC(=O)OC(C)(C)C | 0 |
CC(C)N(C(=O)C12C3(C(=O)C(C)(C)C)C4C5(C#N)C3C1(C(=O)C(C)(C)C)C5C42C(=O)C(C)(C)C)C(C)C | 0 |
COC(=O)C12C3C4(C(=O)OC)C1C1(C(=O)OC)C2C3(C(=O)OC)C41C(=O)N(C(C)C)C(C)C | 0 |
CC(C)N(C(=O)C12C3(C(=O)OC(C)(C)C)C4C5(C#N)C3C1(C(=O)OC(C)(C)C)C5C42C(=O)OC(C)(C)C)C(C)C | 0 |
CN(C(=O)C12C3C4(C(=O)O)C1(C(=O)N(C)C(C)(C)C)C1C2(C(=O)O)C3(C(=O)N(C)C(C)(C)C)C14C(=O)N(C)C(C)(C)C)C(C)(C)C | 0 |
CN(C(=O)C12C3(C(=O)O)C4C5(C(=O)O)C3C1(C(=O)O)C5C42C(=O)O)C(C)(C)C | 0 |
NC(=O)c1ccc(NCC2=CC(=O)C=CC2=O)cc1 | 1 |
CCC(C)C(NC(=O)c1ccccc1S)C(=O)O | 1 |
C=C1C(OC(=O)C(C)C)C23CC4(O)C5C6(C)CCCC57C(C2CC1(O)C(O)C37)N4C6 | 0 |
CC=C(C)C(=O)c1c(OCC)cc(OCC)c2c(CCC)cc(=O)oc12 | 0 |
CCCc1cc(=O)oc2c3c(cc(OC(C)CC)c12)OC(C)C(C)C3=O | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(COP(=O)(OCc3ccc([N+](=O)[O-])o3)N3CCCCC3)O2)cc1F | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(COP(=O)(On3nnc4ccccc43)N3CCCCC3)O2)cc1F | 0 |
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