smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCOC(=O)C(C(=O)c1ccccc1C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1 | 1 |
COC=C1C(=O)OC(C)(C)OC1=O | 1 |
C=CCCCC(C)(C(=O)OC(C)(C)C)C1=NOC(C)(C)C1 | 0 |
CC(C)(C)OC(=O)N1CCCC1=O | 0 |
CCOC(=O)C1C=C1C(C)(C)O | 0 |
[N-]=[N+]=CC(=O)CCC(=O)N(c1ccccc1)c1ccccc1 | 1 |
C#CCOC(=O)C=[N+]=[N-] | 0 |
CC(=O)C(=[N+]=[N-])C(=O)N(C)CCC#N | 0 |
[N-]=[N+]=C(C(=O)OCC#CCOC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 | 0 |
CCCCCC#CCOC(=O)C(=[N+]=[N-])P(=O)(c1ccccc1)c1ccccc1 | 0 |
C#CC(C)(C)OC(=O)C(=[N+]=[N-])C(C)=O | 0 |
CC(C)CC(C#CCCOC(=O)c1ccccc1)OC(=O)c1ccccc1 | 0 |
CC(=O)C(=[N+]=[N-])C(=O)OCCOC(=O)C(=[N+]=[N-])C(C)=O | 0 |
C=CCCC(=O)C(=[N+]=[N-])C(=O)CCC(=O)c1ccccc1 | 0 |
O=S(=O)(C=CC=CS(=O)(=O)c1ccccc1)c1ccccc1 | 0 |
CC1CCCCNC1=S | 0 |
C#CC(O)CS(=O)(=O)c1ccccc1 | 0 |
O=S(C=CC=CS(=O)(=O)c1ccccc1)c1ccccc1 | 0 |
C[Si](C)(C)C#CC(O)CS(=O)c1ccccc1 | 0 |
O=C(O)C1(C(O)c2ccccc2)SCCCS1 | 0 |
CC1(CCC2C=CCC2)CCCNC1=S | 1 |
C=C=C(CC1CCCCC1=O)S(=O)(=O)c1ccccc1 | 0 |
C=C=C(CCC(=O)c1ccccc1)S(=O)(=O)c1ccccc1 | 0 |
C=CCC1(C2=C(C)C(=O)c3ccccc32)CCCS1 | 0 |
C=CCC(SC)C1=C(C)C(=O)c2ccccc21 | 0 |
C=CCSCCCC#Cc1ccccc1C(=O)OC | 0 |
COc1nc2ccc(CNc3ccc(C(=O)O)cc3)cc2nc1OC | 0 |
COc1cc(OCc2ccc3nc(OC)c(OC)nc3c2)cc(OC)c1OC | 0 |
Nc1nc2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2nc1-c1ccccc1 | 0 |
O=C(CN1CCOCC1)NC1=NNC(=O)c2cccnc2N1 | 0 |
N=C1NNC(=O)c2cccnc2N1 | 0 |
CC(C)CC(=O)CC(C)C1(CCCOCc2ccccc2)C(=O)N2CCC3(CC24CCCC14)OCCO3 | 0 |
S=C1C(CCCOCc2ccccc2)C2CCCC23CC2(CCN13)OCCS2 | 0 |
CC(CCC(O)C(C)(C)O)C1C(O)CC2(C)C3CC(O)C4C(C)(C)C(OC5OC(CO)C(O)C(O)C5O)CCC45CC35CCC12C | 0 |
Cc1cn(C2CC(F)C(COC(=O)CCCCCCCCCCCBr)O2)c(=O)[nH]c1=O | 1 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCCCCCCCCCc3ccccc3)O2)c(=O)[nH]c1=O | 1 |
CCCCCCCCCCCCC(Br)C(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | 1 |
C1CCN(C2=[S+][Ru-2]3([S+]=C(N4CCCCC4)[SH+]3)[SH+]2)CC1 | 0 |
C1CCN(C2=[S+][Ru][SH+]2)CC1 | 0 |
CC1(CO)COc2ccccc2C1=O | 0 |
CC1(C)CCCC2(C)C1CCC1(C)Oc3cc(O)c(O)cc3C(C#N)C12 | 0 |
N=C(N)C1CN(CCCCCCCCCCN2CC(C(=N)N)C(=O)NC2=O)C(=O)NC1=O | 0 |
COC(=O)C=C(SC=C(c1ccccc1)N1CCn2c(C(=O)c3ccccc3)c(C(=O)OC)c(C(=O)OC)c21)C(=O)OC | 0 |
O=C(C=C(SC=C(c1ccccc1)N1CCn2c(C(=O)c3ccccc3)c(C(=O)c3ccccc3)c(C(=O)c3ccccc3)c21)C(=O)c1ccccc1)c1ccccc1 | 0 |
CC(C)C1NC(=O)C2N=C(OC2C)C(C(C)C)NC(=O)C2N=C(OC2C)C(C(C)C)NC(=O)C2N=C(OC2C)C(C(C)C)NC(=O)C2N=C1OC2C | 0 |
CCCC(CCC)C1=[O+][Cu-4]234[O+]=C(C(CCC)CCC)[OH+][Cu-4]2([O+]=C(C(CCC)CCC)[OH+]3)([O+]=C(C(CCC)CCC)[OH+]4)[OH+]1 | 0 |
c1ccc2c(c1)CCN2CCN1CCc2ccccc21 | 0 |
OC(c1ccsc1)c1cc2ccccc2s1 | 0 |
OC(c1cccs1)c1cc2ccccc2s1 | 0 |
OC(c1ccoc1)c1cc2ccccc2s1 | 0 |
OC(c1cc2ccccc2o1)c1cc2ccccc2s1 | 0 |
COc1cc(OC)c(CSCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(OC)c1 | 0 |
CSc1ccc(C(=C=C=C(c2ccc(SC)s2)c2ccc(SC)s2)c2ccc(SC)s2)s1 | 0 |
CSc1ccc(C(=O)C(=O)c2ccc(SC)s2)s1 | 0 |
CCOC(=O)C=CC1(CCOC(C)=O)CCCCC1 | 0 |
CCOC(=O)C=CCC(C)(C)CCOC(C)=O | 0 |
CCOC(=O)C=CCC(C)(C)COC(C)=O | 0 |
CCOC(=O)C=CCCC(C)(C)COC(C)=O | 0 |
COc1ccc(C(Br)=C2OC(=O)c3ccccc32)cc1 | 0 |
O=C1OC(C(O)c2cccnc2)c2ccccc21 | 0 |
O=C1OC(=C(Br)c2ccc(Cl)c(Cl)c2)c2ccccc21 | 0 |
O=C(C=CC(=O)NN=Cc1cc(S(=O)(=O)O)c2cccnc2c1O)NN=Cc1cc(S(=O)(=O)O)c2cccnc2c1O.[NaH] | 0 |
Cc1nc2cccc(F)c2c(=O)n1-c1nnc(C(F)(F)F)s1 | 0 |
Cc1nc2cccc(F)c2c(=O)n1-c1nnc(C2CC2)s1 | 0 |
Cc1nc2cccc(F)c2c(=O)n1C1CCCCNC1=O | 0 |
Cc1nc2ccc(Br)cc2c(=O)n1-c1nnc(C(C)(C)C)s1 | 0 |
CCOP(=O)(OCC)C(C#N)Cc1ccco1 | 0 |
CCOP(=O)(OCC)C(C#N)=C(C)c1ccco1 | 0 |
CCOC(=O)c1c2cccccc-2nc1Nc1cccc2c(C)ccnc12 | 0 |
CCOC(=O)c1c2cccccc-2nc1Nc1ccccc1N1C=CC(C)C(C(=O)OC)=C1C(=O)OC | 0 |
COc1cc2c(cc1OC)C(=O)C(=Cc1ccc(Cl)cc1)CC2 | 0 |
COc1cc2c(cc1OC)C(=O)C(=Cc1ccc(O)cc1)CC2 | 0 |
COc1ccc(C=C2CCc3cc(OC)c(OC)cc3C2=O)cc1 | 0 |
COc1cc2c(cc1OC)C(=O)C(=Cc1ccc([N+](=O)[O-])cc1)CC2 | 0 |
COc1cc2c(cc1OC)C(=O)C(=Cc1ccc(N(C)C)cc1)CC2 | 0 |
CCCCCc1c(CCCC)c(O)nc2cc(CNCC(OC)OC)ccc12 | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(OCC(=O)C(C)(C)C)OCC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O | 1 |
CC(=O)COP(=O)(OCC(C)=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | 1 |
Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(OCC(=O)c3ccccc3)OCC(=O)c3ccccc3)O2)c(=O)[nH]c1=O | 1 |
Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(OCC(=O)c3ccco3)OCC(=O)c3ccco3)O2)c(=O)[nH]c1=O | 1 |
CCCCCCC(=O)COP(=O)(OCC(=O)CCCCCC)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | 1 |
CCOP(=O)(OCC)C(F)(F)CC1CCCCC1 | 0 |
CCOP(=O)(OCC)C(F)(F)Cc1cnc(C)c2c1COC(C)(C)O2 | 0 |
O=C1COc2ccc([N+](=O)[O-])cc2C(=O)C1 | 0 |
Cc1nc2[nH]ncn2c(=O)c1CCO | 0 |
Cc1nc2[nH]ncn2c(=O)c1CCCl | 0 |
COc1cccc(NC(C)=C2CCOC2=O)c1 | 0 |
O=c1c2c([nH]c3nccn13)CCCC2 | 0 |
Cc1cc(=O)n2ccnc2[nH]1 | 0 |
O=c1cc(-c2ccccc2)[nH]c2nccn12 | 0 |
CC1=Nc2nc(Cl)cn2C(=O)C1(Cl)Cl | 0 |
CCCCC(=O)c1c(O)nc2sccn2c1=O | 0 |
O=C(Nc1nccs1)c1c(O)nc2sccn2c1=O | 0 |
O=C(Nc1ccccc1F)c1c(O)nc2sccn2c1=O | 0 |
O=C1OCC(Cc2ccc(O)c(O)c2)C1Cc1ccc(O)c(O)c1 | 0 |
CCOC(=O)C12CCC(c3c(C)cccc3C)(O1)C(C(=O)OC)=C2C(=O)OC | 0 |
CC(=O)CC(=O)N1CCOC1=O | 0 |
CC(=O)C(=[N+]=[N-])C(=O)N1CCOC1=O | 0 |
C=CCCCC1(C)CCCCNC1=O | 0 |
O=C(OC(=C(c1ccccc1)c1ccccc1)N1CCCC1=S)C(c1ccccc1)c1ccccc1 | 0 |
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