smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCOC(=O)c1cc(=O)n(C)c(=O)n1C | 0 |
Cc1c(C(=O)O)n(C)c(=O)n(C)c1=O | 0 |
COC(=O)c1c(C)c(=O)n(C)c(=O)n1C | 0 |
CN(Cc1ccccc1)C1(N(C)Cc2ccccc2)CC1 | 0 |
NC(CSCCCO)C(=O)O | 0 |
O=C1CC(C(NC(=O)OCc2ccccc2)C(=O)O)ON1 | 0 |
O=C(O)CC(Cl)C(NC(=O)OCc1ccccc1)C(=O)O | 0 |
O=C(O)CC=C(C(=O)O)N1C(=O)c2ccccc2C1=O | 0 |
O=C(CC(Cl)C(NC(=O)OCc1ccccc1)C(=O)O)NO | 0 |
NC(C(=O)O)C(Cl)CC(=O)O | 0 |
CC1=C(CC=Cc2ccccc2)C(=O)c2ccccc2C1=O | 0 |
COC(=O)C(CCCN1C(=O)c2ccccc2C1=O)C(=O)OC | 0 |
CCOC(=O)C=C(CN1C(=O)c2ccccc2C1=O)c1ccccc1 | 0 |
COC(=O)C=C(CNC(=O)OCc1ccccc1)c1ccccc1 | 0 |
CCOC(=O)C1CC=CC(NC(=O)OC(C)(C)C)C1(c1ccccc1)[N+](=O)[O-] | 0 |
O=P(O)(O)c1cc(O)nc(O)n1 | 0 |
NC(=O)CCC(NC(=O)C(F)(F)F)C(=O)O | 0 |
O=C(O)c1cc(O)nc(O)n1.[NaH] | 0 |
CC1(C)Cc2cc(C(=O)O)c3c(c2C1=O)COCC3 | 0 |
C#CC1OC(C)(C)OC1C1OC(C)(C)OCC1O | 0 |
CCCCn1cc[n+](-c2nc3ccccc3n2C)c1.[I-] | 0 |
CCCCN1C=CN2c3nc4cc(C)c(C)cc4n3C(C(=O)OC)=C(C(=O)OC)C12 | 0 |
O=C1C=CC2=[N+]([O-])C(c3ccccc3)(c3ccccc3)C(=Nc3ccccc3)C2=C1 | 0 |
CC(C(=O)O)c1cnn(-c2ccccc2)c1-n1cccc1 | 0 |
CN1Cc2ccccc2C2(COc3ccccc3C2=O)C1 | 0 |
CN1Cc2ccccc2C2(COc3ccc(C=O)cc3C2=O)C1 | 0 |
CN(C)C=C1C(Cl)=C(C=O)CC(C=O)=C1Cl | 0 |
COc1ccc2[nH]c3c([N+](=O)[O-])ccc4c3c(nn4CCCN(C)C)c2c1 | 0 |
COc1ccc2[nH]c3c([N+](=O)[O-])ccc(Cl)c3c(=O)c2c1 | 0 |
CNC(C)C(N)c1ccccc1.Cl | 0 |
CNC(C)C(N)c1ccccc1.O=C(O)C(O)C(O)C(=O)O | 0 |
CNC(C)C(NC)c1ccccc1.Cl | 0 |
O=S1(=O)CCCCS1 | 0 |
CC1(CO)C2CC3CN(C(=O)c4ccccc4)C(C2)C31C | 0 |
CCOC(=O)C12CC(C#N)C1N(Cc1ccccc1)C1ON=C(c3ccc(Cl)cc3)C1C2 | 0 |
CC(C)(C)c1cc(COc2c3sc(=S)sc3c(OCc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3sc(=S)sc23)cc(C(C)(C)C)c1 | 0 |
CC(=CCNc1ncnc2c1ncn2C1CCCCO1)COP(=O)(O)O | 0 |
Cc1c(C2=NN=C(N=Nc3c(O)cccc3O)C2=Cc2ccccc2)c(=O)n(-c2ccccc2)n1C | 0 |
Cc1c(-c2cc3n(n2)C(c2cccs2)C(C#N)=C(c2ccccc2)N3)c(=O)n(-c2ccccc2)n1C | 0 |
Cc1nc(C(N)=O)c(N)n1CCN1CCN(C(=O)CCCCCCCCCCNC2N=CNc3[nH]cnc32)CC1 | 0 |
CCOC(=O)NC(=O)c1cn(CC(=O)NCC(=O)NCC(=O)N2CCN(CCn3c(C)nc(C(N)=O)c3N)CC2)c(=O)[nH]c1=O | 0 |
Cc1[nH]nc2c1C(=O)C=C(N(CCO)c1ccccc1)C2=O | 0 |
COC12OCCN(C)C1=CC(=O)C1N=NCC12 | 0 |
COC12OCCN(C)C1=CC(=O)C1=NNC(C)C12 | 0 |
COC12OCCN(C)C1=CC(=O)C1(C)N=NCC12 | 0 |
COC12OCCN(CCO)C1=CC(=O)C1(C)N=NC(C)C12 | 0 |
CCOCC(=O)N(C)c1cccc2c3c(n(C)c12)CCCCC3 | 0 |
O=C(O)CNS(=O)(=O)c1ccc(NC(=O)CI)cc1 | 0 |
O=C(O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 | 0 |
O=C(O)CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 | 0 |
CC(NS(=O)(=O)c1ccccc1)C(=O)O | 0 |
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1 | 0 |
Cc1ccc(S(=O)(=O)NC(C(=O)O)c2ccccc2)cc1 | 0 |
O=C(Nc1ccc(S(=O)(=O)NC(C(=O)O)c2ccccc2)cc1)c1ccc(F)cc1 | 0 |
CC(NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)O | 0 |
O=C(O)CCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 | 0 |
CC(=NNC(N)=S)c1ccc(C(C)=NNC(N)=S)cc1 | 0 |
CN(C)CC1CCCC(CN(C)C)C1O.Cl | 0 |
CN(C)CC1CCCC(CN(C)C)C1=NO.Cl | 0 |
O=C(ON=C1CCCCC1=Cc1ccccc1)c1ccccc1 | 0 |
CCCCC(C)=NNC(N)=S | 0 |
ON=C1CCCCC1=Cc1ccccc1 | 0 |
COc1ccc(C(C)=NNC(N)=S)c(OC)c1 | 0 |
CC(=NNC(N)=S)c1ccc2c(c1)OCO2 | 0 |
CC(=NO)c1ccccc1 | 0 |
CC(=NNC(=N)N)c1ccccc1 | 0 |
O=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)C1(Cc1nnn(-c2ccc([N+](=O)[O-])cc2)c1N1CCOCC1)c1ccccc1 | 0 |
O=c1oc2c(ccc3occc32)c(N2CCCCC2)c1-c1ccccc1 | 0 |
CN(c1ccccc1)c1c(-c2ccccc2)c(=O)oc2c1ccc1occc12 | 0 |
Cc1cc2c(ccc3c(C)cc(=O)oc32)o1 | 0 |
CC(=O)OC1C(OC(C)=O)C2(C)C(C(OC(C)=O)C3C2C(C)C=C2OC(=O)C(C)(O)C23C)C2C(O)C(=O)C3CC4OC4C(OC(C)=O)C3(C)C12 | 0 |
CC(=O)OC1C(OC(C)=O)C2(C)C(C(O)C3C2C(C)C=C2OC(=O)C(C)(O)C23C)C2C(O)C(=O)C3CC4OC4C(OC(C)=O)C3(C)C12 | 0 |
CC(C)(C)C1(c2ccc(C3(c4ccccc4)Oc4ccccc4S3)[nH]2)Oc2ccccc2S1 | 0 |
CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC(=O)N2 | 0 |
CC12CCNC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12 | 0 |
CCOC(=O)c1ccc(N2C(=O)Cc3ccccc3C2=O)cc1 | 0 |
CCOC(=O)c1ccc(N2C(=O)C(=COC)c3ccccc3C2=O)cc1 | 0 |
COC(=O)c1ccccc1N1C(=O)Cc2ccccc2C1=O | 0 |
Oc1nc2c(c3ccccc13)CCc1ccccc1-2 | 0 |
Cn1c(=O)c2ccccc2c2nc3ccccc3nc21 | 0 |
O=c1c2ccccc2c2nc3ccccc3nc2n1C1CCCCC1 | 0 |
Cn1c(=O)c2nc3c4ccccc4c(=O)n(C)c3nc2n(C)c1=O | 0 |
COc1cc2c(cc1OC)CC(=O)Nc1cc(OC)c(OC)cc1CC2 | 0 |
Cc1c(N(Cc2ccccc2)Cc2ccccc2)nc(S(C)(=O)=O)nc1S(C)(=O)=O | 0 |
COc1cc2c(cc1OC)C1Cc3sccc3CN1CC2 | 0 |
O=C(O)C1CCCCN1c1ccccc1[N+](=O)[O-] | 0 |
C=C1C(=O)c2cc3c(cc2C(c2cc(OC)c(OC)c(OC)c2)C1C(=O)O)OCO3 | 0 |
CCOC(=O)c1ncoc1C1COC(C)(C)O1 | 0 |
CCC12CCCC13C=CC(O3)C(C)(C)C2=O | 0 |
CCCCCCCCCCCCC(Br)C(=O)NCC(N)=O | 0 |
CCCCCCCCCCCCCC(=O)NCO | 0 |
CCCCCCCCCCOC(=O)NCCC | 0 |
CCCCCCCCCCSC(=O)NC | 0 |
CCCCCCCCSC(=O)NCCCC | 0 |
CCCCCCCCNC(=O)SCCCC | 0 |
CCCCCCCCCOC(=S)NC | 0 |
CCCCCCCCCCCCOC(=S)NC | 0 |
CCCCCCCCCCCCOC(=S)NCCCC | 0 |
CCCCCCCCCOC(=S)NCCCCC | 0 |
CCCCCCCCCCNC(=S)OC | 0 |
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