smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCOC(=O)C(=O)C(=Cn1c(=S)[nH]c2cc(C)ccc21)C(=O)OCC | 0 |
CCOC(=O)C(=Cc1ccc(CO)o1)P(=O)(OCC)OCC | 0 |
CCOC(=O)C(=Cc1ccnc2ccccc12)P(=O)(OCC)OCC | 0 |
O=C1C(=Cc2ccco2)C(=O)C2CCCCC12 | 0 |
COC(=O)C(=Cc1ccco1)P(=O)(OC)OC | 0 |
COC(=O)C(=C(C)c1ccco1)P(=O)(OC)OC | 0 |
CC(C)OP(=O)(OC(C)C)C(C#N)=Cc1ccco1 | 0 |
CCOP(=O)(OCC)c1cc2cc(O)ccc2oc1=O | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1c[nH]c2ccccc12 | 0 |
CCOC(=O)C(=Cc1c[nH]c2ccccc12)P(=O)(OCC)OCC | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1c(C)[nH]c2ccccc12 | 0 |
CCOC(=O)C(C#N)=Cc1ccc(CO)o1 | 0 |
CCOC(=O)C(=Cc1c(C)[nH]c2ccccc12)P(=O)(OCC)OCC | 1 |
CCOP(=O)(OCC)C(C#N)=Cc1ccccn1 | 1 |
CC(C)OP(=O)(OC(C)C)C(C#N)=Cc1c[nH]c2ccccc12 | 0 |
CCCCOP(=O)(OCCCC)C(C#N)=Cc1ccc(C)o1 | 0 |
CCOC(=O)C(C#N)=Cc1ccnc2ccccc12 | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccnc2ccccc12 | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1cccn1C | 1 |
CCOC(=O)C(C#N)=Cc1c[nH]c2ccccc12 | 0 |
O=C1C(=Cc2c[nH]c3ccccc23)C(=O)c2ccccc21 | 0 |
COC(=O)C(C#N)=Cc1ccco1 | 0 |
N#CC(=Cc1ccco1)C(N)=O | 0 |
NC(CS)C(=O)NCCNCCNc1ccc(NCCNCCNC(=O)C(N)CS)c2c1C(=O)c1c(O)ccc(O)c1C2=O | 0 |
COc1ccc(C2CC(=O)Oc3ccccc3O2)cc1 | 0 |
CC(=N)NOCc1nc(C)no1 | 0 |
COC(=O)c1ccc(C=C2Cc3ccccc3C2=O)cc1 | 0 |
N#Cc1ccc(C=C2Cc3ccccc3C2=O)cc1 | 0 |
COC(=O)c1ccc(C=C2CCc3ccccc3C2=O)cc1 | 0 |
C1=C(c2ccccc2)C(N2CCOCC2)Oc2ccccc21 | 0 |
CC1(C)C(O)c2ccccc2OC1N1CCN(C2Oc3ccccc3C(O)C2(C)C)CC1 | 0 |
CC1(C)C(=O)c2ccccc2OC1N1CCN(C2Oc3ccccc3C(=O)C2(C)C)CC1 | 0 |
Cc1cn(C2CC(N)C(C(=O)NCC(=O)O)O2)c(=O)[nH]c1=O | 0 |
CC(C)C1CCC2(C)CC3C(CO)CC(O)C3C(C)(O)CC=C12 | 0 |
CCOC1SC(SC)=NN1C(=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)N1N=C(SC)SC1OCC | 0 |
CSC1=NN(C(C)=O)C(C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)S1 | 0 |
O=c1ccn(CC2COC(CP(=O)(O)O)O2)c(=O)[nH]1.[NaH] | 0 |
N.Nc1ncnc2c1ncn2C1OC(CCP(=O)(O)O)C(O)C1O | 0 |
N.Nc1ncnc2c1ncn2C(CO)OC(CO)CCP(=O)(O)O | 0 |
Cc1cn(C(CO)OC(CO)CP(=O)(O)O)c(=O)[nH]c1=O.[NaH] | 0 |
N.O=c1ccn(C(CO)OC(CO)CCP(=O)(O)O)c(=O)[nH]1 | 0 |
COc1cccc(C=CC(=O)c2ccccc2)c1O | 1 |
CCOc1ccc(C=CC(=O)c2ccccc2)cc1 | 0 |
NNc1c(Cl)c(=O)n(-c2ccccc2)[nH]c1=O | 0 |
Oc1nncc(NN=C(C=Cc2ccc(CC(=NNc3cnnc(O)c3Cl)c3ccccc3)cc2)c2ccccc2)c1Cl | 0 |
Nc1ccccc1N1C(=O)C(Cl)=C(Cl)C1=O | 0 |
Nc1cc([N+](=O)[O-])ccc1N1C(=O)CCCC1=O | 0 |
Nc1cc(Cl)ccc1N1C(=O)CCC1=O | 0 |
Nc1cc(Cl)ccc1N1C(=O)C=CC1=O | 0 |
CC(=Cc1ccccc1)C(O)C(=O)c1nc2ccc([N+](=O)[O-])cc2nc1O | 0 |
O=C(c1nc2ccc([N+](=O)[O-])cc2nc1O)C(O)c1ccc([N+](=O)[O-])cc1 | 0 |
COc1ccc(C(O)C(=O)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1 | 0 |
O=C(c1nc2cc([N+](=O)[O-])ccc2nc1O)C(O)c1ccco1 | 0 |
COc1ccc(C(O)C(=O)c2nc3ccc(Cl)cc3nc2O)cc1 | 0 |
CC1(C(=O)O)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(O)C(C)(C)C1CC4 | 0 |
CC1OC(OCC2OC(Oc3ccc(C4CC(=O)c5c(O)cc(O)cc5O4)cc3O)C(O)C(O)C2O)C(O)C(O)C1O | 0 |
CC(C)C=Cc1cc(C=CC(=O)c2cc(C=CC(C)C)c(O)cc2O)ccc1O | 0 |
N.O=C(O)c1cc(C(=C(c2cc(Cl)c(O)c(C(=O)O)c2)c2cc(Cl)c(O)c(C(=O)O)c2)c2cc(Cl)c(O)c(C(=O)O)c2)cc(Cl)c1O | 1 |
[Cl-].c1cc(C[S+]2CCCC2)sc1C[S+]1CCCC1 | 0 |
[Cl-].c1cc(C[S+]2CCCC2)ccc1C[S+]1CCCC1 | 0 |
[Cl-].c1ccc([P+](Cc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)(c2ccccc2)c2ccccc2)cc1 | 1 |
[Cl-].c1ccc([P+](Cc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)s2)(c2ccccc2)c2ccccc2)cc1 | 1 |
[Br-].c1cc(C[S+]2CCCC2)oc1C[S+]1CCCC1 | 0 |
O=C1NC(O)c2cc3ccccc3cc2O1 | 0 |
CCOC1NC(=O)c2ccccc21 | 0 |
N#Cc1c(Cl)cc(C#N)n2c1nc1ccccc12 | 0 |
CSc1nc(C)c(CCCl)c(Cl)n1 | 0 |
CSc1nc(C)c(CCOC(C)=O)c(Cl)n1 | 0 |
Cc1c(CCOC=O)c(=O)nc2[nH]ncn12 | 0 |
Cc1nc(NN=Cc2ccccc2Cl)nc(O)c1CCO | 0 |
Cc1cc(C)n(-c2nc(C)c(CCO)c(O)n2)n1 | 0 |
Cc1nc(-n2[nH]c(C)c(CCO)c2=O)nc(O)c1CCO | 0 |
Cc1nc2[nH]ccn2c(=O)c1CCCl | 0 |
CC(C)C1CSC2N1C(=O)C2(OCc1ccccc1)C1CC1 | 0 |
COC(=O)C=C1CC2OC(O)(C1)C(C)C(=O)OC1CC(C=C(C)C)OC(CC3(O)OC(CCC2O)C(C)C2(O)CCC(C)C(=O)C32)C1C | 0 |
[C-]#[N+]C1(C)CCC2C(C)CCC(C(=C)C)C23C=C(C)CCC13 | 0 |
COCCCCCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | 1 |
CCSCCCCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | 1 |
CCSCCCCCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | 1 |
CCSCCCCCCCCCCCC(=O)O | 1 |
O=C(O)CCCCCCCCCCCBr | 1 |
CCOC(=O)NN(C(=O)OCC)C(=C(c1ccccc1)N1CCOCC1)N(NC(=O)OCC)C(=O)OCC | 0 |
CCOC(=O)NN(C(=O)OCC)C(C(=O)c1ccccc1)N(NC(=O)OCC)C(=O)OCC | 0 |
CC(NC(=O)CNC(=O)C(N)CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O | 0 |
CC(NC(=O)CNC(=O)C(N)CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O)C(C)O | 0 |
CC(NC(=O)CNC(=O)C(N)CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O)C(C)O | 0 |
CC(NC(=O)CNC(=O)C(N)CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O | 0 |
CC(NC(=O)CNC(=O)C(N)CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O)C(C)O | 0 |
CC(NC(=O)CNC(=O)C(N)CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O | 0 |
CC(N)C(=O)NCC(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O | 0 |
CC(NC(=O)CNC(=O)C(N)CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O | 0 |
N=C(CSCCSCC(=N)NO)NO | 0 |
N=C(CCSCCSCCC(=N)NO)NO | 0 |
CC1=C(C)C1[N+](=O)[O-] | 0 |
CCCCC1=CC1(C#N)[N+](=O)[O-] | 0 |
CC(=O)CC12NC(=O)N(C)N=C1N(C)C(=O)N(C)C2=O | 0 |
CCOC(=O)CNC1=c2ccccc2=S(=O)(O)N=N1 | 0 |
O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(C=Cc3ccc(N=Nc4cc(S(=O)(=O)O)ccc4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1.[NaH] | 0 |
C#CC1(O)CCC2C3CCc4cc(Oc5nc(F)nc(-c6c(C)c(C(=O)OCC)n7ccccc67)n5)ccc4C3CCC21C | 0 |
Br.CN(C)c1ccc(C(Br)=C2OC(=O)c3ccccc32)cc1 | 0 |
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