smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCN(CCCl)c1cc(C[N+](C)(C)[O-])cc(NC(=O)c2ccc(C(=O)Nc3cc(C[N+](C)(C)[O-])cc(N(CC)CCCl)c3)cc2)c1 | 0 |
C[N+](C)([O-])Cc1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(C[N+](C)(C)[O-])c3)cc2)c1 | 0 |
Cl.O=[N+]([O-])c1ccc(C[N+]([O-])(CCCl)CCCl)cc1 | 0 |
O=[N+]([O-])c1ccc(CN(CCCl)OCCCl)cc1 | 0 |
O=CC(O)C(O)C(O)C(O)C(=O)NCCCCCCCCCCCCNC(=O)C(O)C(O)C(O)C(O)C=O | 0 |
COC1CCC2(C)C3CCC4C(=CC5C(C)(CO)C(=O)CCC45C)CC3(C)CCC2C1(C)C | 0 |
CCOC(=O)c1[nH]c(-c2[nH]c(-c3[nH]c(-c4[nH]c(C(=O)OCC)c(C)c4C(=O)OCC)c(C(=O)OCC)c3C)c(C)c2C(=O)OCC)c(C(=O)OCC)c1C | 0 |
Cc1cn(C2OC(CO)C(CN=[N+]=[N-])C2O)c(=O)[nH]c1=O | 0 |
OCC1OC(c2scc3c(=S)[nH]cnc23)C(O)C1O | 0 |
O=C1C(=Cc2ccccc2)CSCC1=Cc1ccccc1 | 0 |
O=C1C(=Cc2cccc(Br)c2)CSCC1=Cc1cccc(Br)c1 | 0 |
CC(C)c1ccc(C=C2CSCC(=Cc3ccc(C(C)C)cc3)C2=O)cc1 | 0 |
O=C1C(=Cc2ccc(Cl)cc2)CSCC1=Cc1ccc(Cl)cc1 | 0 |
COc1ccc(C=C2CSCC(=Cc3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC | 0 |
S=C1NC2=C(CSCC2=Cc2ccccc2)C(c2ccccc2)N1 | 0 |
S=C1NC2=C(CSCC2=Cc2cccc(Br)c2)C(c2cccc(Br)c2)N1 | 0 |
CC(C)c1ccc(C=C2CSCC3=C2NC(=S)NC3c2ccc(C(C)C)cc2)cc1 | 0 |
S=C1NC2=C(CSCC2=Cc2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1 | 0 |
COc1ccc(C=C2CSCC3=C2NC(=S)NC3c2ccc(OC)c(OC)c2OC)c(OC)c1OC | 0 |
O=C1CSC2=NC3=C(CSCC3=Cc3ccccc3)C(c3ccccc3)N12 | 0 |
CC(C)c1ccc(C=C2CSCC3=C2N=C2SCC(=O)N2C3c2ccc(C(C)C)cc2)cc1 | 0 |
O=C1CSC2=NC3=C(CSCC3=Cc3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N12 | 0 |
C=CCCCN1C(=O)C2C3c4ccccc4C(C=O)(c4ccccc43)C2C1=O | 0 |
CC(C)(CO)NC(=O)c1cccs1 | 0 |
CC1(C)COC(c2cccc(C(=O)c3ccccc3)c2)=N1 | 0 |
CC1(C)COC(c2ccccc2Br)=N1.Cl | 0 |
CCOP(=O)(OCC)C(C)(C)N(C)C(F)=NC(F)(F)F | 0 |
CN=C(N=C1N(C)C(C)(C)P(=O)(O)N1C)NC | 0 |
CC(C)(C)NC(=N)NC#N | 0 |
Cc1ccccc1NC(=N)NC#N | 0 |
COP(=O)(OC)C(C)(C)NC(=O)NC(F)(F)F | 0 |
CCOP(=O)(OCC)C(C)(CC)NC(=N)NC#N | 0 |
CCOP(=O)(OCC)C(C)(CC)NC1=NC(C(F)(F)F)(C(F)(F)F)NC(=O)N1 | 0 |
CCOC(=O)N(C)C(=C(F)F)C(F)(F)F | 0 |
CC(C)(C)NC1=NC(=O)NC(C(F)(F)F)(C(F)(F)F)N1 | 0 |
O=C1N=C(Nc2ccccc2)NC(C(F)(F)F)(C(F)(F)F)N1 | 0 |
CCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(OC(C)C)OC(C)C | 0 |
CCOP1(=O)N=C(NC#N)N(C)C1(C)C | 0 |
CCOC1=NC(C(F)(F)F)(C(F)(F)F)N=C(NC2=NP(=O)(OCC)C(C)(C)N2C)O1 | 0 |
CCOP1(=O)N=C(NC2=NC(C(F)(F)F)(C(F)(F)F)N=C(C(F)(F)F)O2)N(C)C1(C)C | 0 |
CCOP1(=O)N=C(NC2=NC(C(F)(F)F)(C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)O2)N(C)C1(C)C | 0 |
NC(C(F)(F)F)(C(F)(F)F)P(=O)(c1ccccc1)c1ccccc1 | 0 |
NC(C(F)(F)F)(C(F)(F)F)P(=O)(Cc1ccccc1)Cc1ccccc1 | 0 |
CC(C)COP(C)(=O)C(N)(C(F)(F)F)C(F)(F)F | 0 |
O=C(NC(C(F)(F)F)(C(F)(F)F)P(=O)(Cc1ccccc1)Cc1ccccc1)C(C(F)(F)F)C(F)(F)F | 0 |
CCOP(=O)(OCC)C(C)(CC)NC(=O)C(C(F)(F)F)C(F)(F)F | 0 |
CCOP(=O)(OCC)C(NC(=O)C(C(F)(F)F)C(F)(F)F)c1ccccc1 | 0 |
CCOP(=O)(OCC)C(C)(CC)N=C(NC1=NC(C(F)(F)F)(C(F)(F)F)N=C(C(F)(F)F)O1)NC(NC(C)=O)(C(F)(F)F)C(F)(F)F | 0 |
O=C(NC(C(F)(F)F)(C(F)(F)F)P(=O)(c1ccccc1)c1ccccc1)C(C(F)(F)F)C(F)(F)F | 0 |
CCOP(=O)(OCC)C(C)(C)OC(=O)NC(F)(F)F | 0 |
CCOP(=O)(OCC)C(C)(C)OC(=O)NC#N | 0 |
O=C(Nc1ccc(S(=O)(=O)N=c2ncccn2C(=O)C(C(F)(F)F)C(F)(F)F)cc1)C(C(F)(F)F)C(F)(F)F | 0 |
CCOC(=O)NC(C(=O)OCC)C(F)(F)F | 0 |
CC(C)N(C(F)=NC(=O)Nc1ccccc1C(F)(F)F)C(C)C | 0 |
CCCC1=NC(C(F)(F)F)(C(F)(F)F)N=C(N2CCOCC2)O1 | 0 |
O=C(OCC12COP(=O)(OC1)OC2)C(C(F)(F)F)C(F)(F)F | 0 |
OCCN=C1c2ccccc2C2C(c3ccccc31)C1c3ccccc3C(=NCCO)c3ccccc3C21 | 0 |
CC(C)NC(=O)OCCN=C1c2ccccc2CCc2ccccc21 | 0 |
O=C(Nc1ccccc1)OCCN=C1c2ccccc2CCc2ccccc21 | 0 |
CCCCNC(=O)OCCN=c1c2ccccc2ccc2ccccc12 | 0 |
CC(C)NC(=O)OCCN=c1c2ccccc2ccc2ccccc12 | 0 |
O=C(Nc1ccccc1)OCCN=c1c2ccccc2ccc2ccccc12 | 1 |
CCCCNC(=O)OCCN=C1c2ccccc2C(Br)C(Br)c2ccccc21 | 0 |
CC(C)NC(=O)OCCN=C1c2ccccc2C(Br)C(Br)c2ccccc21 | 0 |
O=C(Nc1ccccc1)OCCN=C1c2ccccc2C(Br)C(Br)c2ccccc21 | 0 |
O=C(OCCN=C1c2ccccc2CCc2ccccc21)c1ccccc1 | 0 |
O=C(OCCN=C1c2ccccc2CCc2ccccc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | 0 |
O=C(OCCN=c1c2ccccc2ccc2ccccc12)c1ccccc1 | 0 |
O=C(OCCN=c1c2ccccc2ccc2ccccc12)c1ccc([N+](=O)[O-])cc1 | 0 |
O=C(OCCN=c1c2ccccc2ccc2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | 0 |
O=C(ON=c1c2ccccc2ccc2ccccc12)c1ccccc1 | 0 |
O=C(ON=c1c2ccccc2ccc2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | 0 |
O=C(ON=C1c2ccccc2C(Br)C(Br)c2ccccc21)c1ccccc1 | 0 |
O=C(ON=C1c2ccccc2C(Br)C(Br)c2ccccc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | 0 |
CCOC(=O)CON=c1c2ccccc2ccc2ccccc12 | 0 |
CC(=O)OC1CCC2(C)C3CCC4(C)C(C(C)CCCC(C)C)CCC4C3CCC2(Br)C1 | 0 |
[N-]=[N+]=NS(=O)(=O)c1cccc([N+](=O)[O-])c1 | 0 |
O=C(O)c1ccccc1C(=O)OC1CC2CCC1C2 | 0 |
CC1(C)CC2C1CCC1(C)CC2(O)CCC1O | 0 |
CC12CCC3C(CC3(C)C)C(O)(CCC1=O)C2 | 0 |
O=C(O)C12CCC(CC1=O)C2 | 0 |
Cl.NC12CCC(CC1=O)C2 | 0 |
CC12CCC(CC1(Cl)Cl)C2 | 0 |
CC1(C)C(=O)C2(C(=O)O)CCC1C2 | 0 |
COc1ccc(CC2(O)C3CC4CCC2C4C3)cc1 | 0 |
CC12CCCC3(CC(O)C(C)(C)C3C(O)C1)C2 | 0 |
CC12CCCC3(CC(OC(=O)c4ccccc4)C(C)(C)C3C(O)C1)C2 | 0 |
CC(=O)NN=C1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1(C)C | 0 |
CC1(C)CC2C(C1=NO)C1(C)CCCC2(C)C1O | 0 |
CC1(C)CC2C(C1=O)C1(C)CCCC2(C)C1=O | 0 |
CC12CCCC(C(=O)O)(C1)C(C(C)(C)C(=O)O)CC2 | 0 |
C=C1CCC([N+](=O)[O-])C(C)(N=O)CCC2C1CC2(C)C | 0 |
O=S(=O)(NN=C1CC2CCC1C2)c1ccccc1 | 0 |
COC1(CCO)CC=CCC1(CCO)OC | 0 |
[I-].c1ccc([P+](CCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
[Br-].c1ccc([P+](CCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
CC12C(=O)CC(CC1=O)C2(C)C | 0 |
Cc1ccc(S(=O)(=O)NN=C2C3C(CC2(C)C)C2(C)CCCC3(C)C2O)cc1 | 0 |
CC12CCCC3(CC(=O)C(C)(C)C3C(=O)C1)C2 | 0 |
Br.CN1C(C)(C)C(Br)C(=O)C(Br)C1(C)C | 0 |
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