smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1ccc(N2C(=O)C3c4[nH]c5ccc(OC)cc5c4C4CCC(C(C)(C)C)CC4C3C2=O)cc1 | 0 |
CCn1c2c(c3ccccc31)C(c1ccc(Cl)cc1)CC1C(=O)N(c3ccccc3)C(=O)C21 | 0 |
CC(C)(C)C1CCC2c3c([nH]c4ccccc34)C3C(=O)N(c4ccc(Br)cc4)C(=O)C3C2C1 | 0 |
CSc1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCC(C(C)(C)C)CC4C3C2=O)cc1 | 0 |
CC(C)(C)C1CCC2c3c([nH]c4ncccc34)C3C(=O)N(c4ccccc4)C(=O)C3C2C1 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCCCC4C3C2=O)cc1 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCC(C)CC4C3C2=O)cc1 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCCCCCC4C3C2=O)cc1 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCCCCCCCCCC4C3C2=O)cc1 | 0 |
COc1ccc(C2CC3C(=O)N(c4ccc(OC)cc4)C(=O)C3c3[nH]c4ccccc4c32)cc1 | 0 |
COc1ccc(N2C(=O)C3CC(c4ccc(C)cc4)c4c([nH]c5ccccc45)C3C2=O)cc1 | 0 |
COc1ccc(N2C(=O)C3CC(c4ccc(Br)cc4)c4c([nH]c5ccccc45)C3C2=O)cc1 | 0 |
CCn1c2c(c3ccccc31)C(c1ccccc1)CC1C(=O)N(c3ccccc3)C(=O)C21 | 0 |
CCn1c2ccccc2c2c(-c3ccccc3)cc3c(c21)C(=O)N(c1ccccc1)C3=O | 0 |
CCOC(=O)C1Cc2[nH]c3ccccc3c2C(C)C1C | 0 |
O=C(O)C1Cc2[nH]c3ccccc3c2C2CCCC12 | 0 |
COC(=O)c1cc(CC(C)C)c2c(c1)[nH]c1ccccc12 | 0 |
O=C(O)c1nn(-c2ccccn2)c(O)c1N=Nc1ccc(C=Cc2ccc(N=Nc3c(C(=O)O)nn(-c4ccccn4)c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[MgH2].[NaH] | 0 |
O=C(O)c1ccccc1-n1nc(C(=O)O)c(N=Nc2ccc(C=Cc3ccc(N=Nc4c(C(=O)O)nn(-c5ccccc5C(=O)O)c4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1O.[Cu].[NaH] | 0 |
O=C(O)c1ccccc1-n1nc(C(=O)O)c(N=Nc2ccc(C=Cc3ccc(N=Nc4c(C(=O)O)nn(-c5ccccc5C(=O)O)c4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1O.[Na+] | 0 |
Cc1cc(=O)c2c(O)cc3c(c2o1)CC=C(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)CO3 | 0 |
O=c1cc(CO)oc2c3c(cc(O)c12)OCC(COC1OC(CO)C(O)C(O)C1O)=CC3 | 0 |
CCCCCCCCCC=CC=CC(=O)NCC(=O)NC1C(O)C(O)C(Nc2ncnc3nc[nH]c23)OC1C(O)CO | 0 |
CCCCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(C)CCCN1C | 0 |
C=C1C(=O)OC2C1C(OC(=O)C(C)=CC)C(OC(C)=O)C(C)(O)C1C(OC(C)=O)C=C(C)C21 | 0 |
CC(C)OP(=S)(NC(=S)c1ccccc1)OC(C)C.[NaH] | 0 |
CC(C)OP(=O)(NC(=S)c1ccccc1)OC(C)C | 0 |
Br.CCN1CCC(O)(c2ccc(C)cc2)C(C(=O)c2ccc(C)cc2)C1 | 0 |
Br.O=C1C(CN2CCCCC2)CCCC1CN1CCCCC1 | 0 |
CCN(CC)CCC(=O)c1ccc(Cl)cc1.Cl | 0 |
CCN(CC)CCC(=O)c1ccc(OC)cc1.Cl | 0 |
CCC12C=CCN3CCC4(C(=C(C(=O)OC)C1O)Nc1ccccc14)C32 | 0 |
CCC12C=CCN3CCC4(C(=C(C(=O)OC)C1Nc1ncnc5c1ncn5C1OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O)Nc1ccccc14)C32 | 0 |
CCC12C=CCN3CCC4(C(=C(C(=O)OC)C1Nc1ccn(C5OC(COC(C)=O)C(OC(C)=O)C5OC(C)=O)c(=O)n1)Nc1ccccc14)C32 | 0 |
CC1CC(O)C2(O)OC3CC4(C=O)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)CC3OC2O1 | 0 |
CC(C)=CCC1=C(O)C(C(=O)C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O | 0 |
N#CC(=Cc1ccc2[nH]ccc2c1)C(=O)NCCCCNC(=O)C(C#N)=Cc1ccc2[nH]ccc2c1 | 0 |
N#CC(=Cc1ccc(O)c(O)c1)C(N)=C(C#N)C#N | 0 |
N#CC(=Cc1cc(O)c(O)c(Br)c1)C(N)=C(C#N)C#N | 0 |
COc1cc(C=C(C#N)C(N)=C(C#N)C#N)cc(O)c1O | 0 |
O=C1CSC(C(=Cc2ccccc2)c2nc3ccccc3[nH]2)=N1 | 0 |
O=C1CSC(C(N=Nc2ccccc2)=C2Nc3ccccc3N2)=N1 | 0 |
N#CC1=C(N)N2C(=O)C(=Cc3ccccc3)SC2C(c2nc3ccccc3[nH]2)=C1c1ccccc1 | 0 |
Oc1ncnc2c1sc(=S)n2-c1ccccc1 | 0 |
C=CCn1c(=S)sc2c(O)ncnc21 | 0 |
S=c1sc2c(n1-c1ccccc1)N=CNC2S | 0 |
C=CCn1c2c(sc1=S)C(S)NC=N2 | 0 |
CSC1NC=Nc2c1sc(=S)n2-c1ccccc1 | 0 |
S=c1sc2c(Cl)ncnc2n1-c1ccccc1 | 0 |
[N-]=[N+]=Nc1ncnc2c1sc(=S)n2-c1ccccc1 | 0 |
Nc1ncnc2c1sc(=S)n2-c1ccccc1 | 0 |
OCCN(CCO)c1ncnc2c1sc(=S)n2-c1ccccc1 | 0 |
Oc1nc(S)nc2c1sc(=S)n2-c1ccccc1 | 0 |
S=c1sc2c(S)nc(S)nc2n1-c1ccccc1 | 0 |
S=c1sc2c(Cl)nc(Cl)nc2n1-c1ccccc1 | 0 |
COc1cccc(C(C=O)=C(Cl)c2ccc(OC)c(OC)c2)c1 | 0 |
COc1cccc(C(Cl)=C(C=O)c2cccc(OC)c2)c1 | 0 |
CCOc1ccc(C(Cl)=C(C=O)c2ccc(OC)c(OC)c2)cc1OCC | 0 |
CCCOc1ccc(C(Cl)=C(C=O)c2ccc(OC)c(OC)c2)cc1OCCC | 0 |
COc1ccc(C(Cl)=C(C=NO)c2ccc(OC)c(OC)c2)cc1OC | 0 |
COc1ccc(-c2cnoc2-c2ccc(OC)c(OC)c2)cc1OC | 0 |
COc1ccc(C2=C(Cl)c3cc(OC)c(OC)cc3C2OC)cc1OC | 0 |
COc1ccc(C=C2C(=O)Nc3ccccc32)cc1OC | 0 |
COc1ccc(C=C2C(=O)NC(=O)c3ccccc32)cc1OC | 0 |
ClCC1(CCl)COC1 | 0 |
CC1(C)OCC(CO)(CO)CO1 | 0 |
CC1(CO)COC(C)(C)OC1 | 0 |
CC1(CO)COS(=O)OC1 | 0 |
CS(=O)(=O)OCC(CCl)(CCl)CCl | 0 |
CCOC(=O)C(COS(C)(=O)=O)(COS(C)(=O)=O)C(=O)OCC | 0 |
CCOC(=O)C1(C(=O)OCC)COS(=O)OC1 | 0 |
CCOC(=O)C1(C(=O)OCC)CSC1 | 0 |
C1CCC(OC2CSC2)OC1 | 0 |
C=CCN(CCNS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 | 0 |
C=CCN(CCN(CC=C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 | 0 |
Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 | 0 |
Cc1ccc(S(=O)(=O)N2CCCSCC2)cc1 | 0 |
Cc1ccc(S(=O)(=O)NCCSS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
CCOC(=O)C1(CO)CSCCSC1 | 0 |
CCOC(=O)C1CSCCSC1 | 0 |
C1CSCC2(COC2)CS1 | 0 |
Cc1ccc(S(=O)(=O)NCCSCCSCCNS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
Cc1ccc(S(=O)(=O)NCCCSCCSCCCN)cc1 | 0 |
Cc1ccc(S(=O)(=O)NCCCSCCN)cc1 | 0 |
Cc1ccc(S(=O)(=O)NCCCSCCO)cc1 | 0 |
[Cl-].c1ccc([P+](CCSCCSCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
[Cl-].c1ccc([P+](CCNCCNCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
Cl.N=C(N)SCCC(=O)CCSC(=N)N | 0 |
Cc1ccc(S(=O)(=O)NCCSCCNS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
OCCSCCCSCCO | 0 |
CS(=O)(=O)OCCCSCCSCCCOS(C)(=O)=O | 0 |
OCCCSCCCCSCCCO | 0 |
CCSCCCN(CCCSCC)CCCSCC | 0 |
CSCCCN(CCCSC)CCCSC | 0 |
SCCSCCCSCCS | 0 |
SCCCSCCSCCCSCCS | 0 |
CCSCCCSCCSCC | 0 |
SCC1COCC(CS)S1 | 0 |
SCc1ccc(CS)s1 | 0 |
OCCCSc1ccccc1SCCCO | 0 |
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