smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
Sc1ccccc1-n1c(-c2ccccc2)ccc1-c1ccccc1 | 0 |
S=P1(c2ccccc2)Nc2ccc(Cl)cc2N1 | 0 |
Cc1cc(C)c2c(c1)NP(=S)(c1ccccc1)N2 | 0 |
CN1c2ccccc2N(C)P1(=S)c1ccccc1 | 0 |
CCP1(=S)Nc2ccccc2N1C | 0 |
O=P1(c2ccccc2)Nc2cc(Cl)c(Cl)cc2N1 | 0 |
CN1c2ccccc2NP1(=S)Oc1ccccc1 | 0 |
O=[N+]([O-])c1ccc2c(c1)NP(=S)(Oc1ccccc1)N2 | 0 |
CC1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O | 0 |
CC(C)CC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)N(C)C(=O)C(C)NC(=O)C(C(C)C(C)C)N(C)C(=O)CN(C)C(=O)C2CC(O)CN2C1=O | 0 |
O=C(Nc1ccc(C2=NCCN2)cc1)c1cc(C(=O)Nc2ccc(C3=NCCN3)cc2)ncn1 | 1 |
CCOc1nnc(C)o1 | 0 |
CC1(C)SC2C(NC(=O)C3(N)CCCCC3)C(=O)N2C1C(=O)O | 0 |
CS(=O)(=O)OC1C(COC(=O)c2ccccc2)OC2C1Oc1nc(=O)ccn12 | 0 |
Oc1ccc2ccc3c(c2c1)CN(Cc1ccccc1)CO3 | 0 |
c1ccc(CN2COc3ccc4c5c(ccc4c3C2)OCN(Cc2ccccc2)C5)cc1 | 0 |
O=Nc1c(N=O)c(N=O)c(N=O)c(N=O)c1N=O | 0 |
CCCCCCCCCCCCCC1=C(O)C(=O)C(CC2=C(O)C(=O)C(CCCCCCCCCCCCC)=C(O)C2=O)=C(O)C1=O | 0 |
N#CC(=Cc1ccc(Cl)cc1)c1ccc(C(=O)O)cc1 | 0 |
O=C(O)c1cc2cc3c(cc2c2ccccc12)OCO3 | 0 |
O=C(O)CCC(=O)c1ccc2oc3ccccc3c2c1 | 0 |
CC12CCC3c4ccc(OC(=O)N(CCCl)CCCl)cc4CCC3C1CCC2O | 0 |
CCOC(=O)CNC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)OCc1ccccc1 | 0 |
Cc1nccnc1N1CCCCC1.O=S(=O)(O)O | 0 |
O=[N+]([O-])C1C=Nc2ccccc2N=C1 | 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=NO)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NO)c2c1O | 0 |
CC(=O)Oc1c(OC(C)=O)c(C=O)c2c(OC(C)=O)c(-c3c(C)cc4c(C(C)C)c(OC(C)=O)c(OC(C)=O)c(C=O)c4c3OC(C)=O)c(C)cc2c1C(C)C | 0 |
Cc1cc2c3c(coc3c1-c1c(C)cc3c4c(coc14)C(=O)C(O)=C3C(C)C)C(=O)C(O)=C2C(C)C | 0 |
COc1c(OC)c(C=O)c2c(OC)c(-c3c(C)cc4c(C(C)C)c(OC)c(OC)c(C=O)c4c3OC)c(C)cc2c1C(C)C | 0 |
S=C(Nc1cccc2ccccc12)NN1CCCCCC1 | 0 |
O=C1NC(=S)NC(=O)C1=Cc1ccc(Cl)c(Cl)c1 | 0 |
Oc1ccc(S)cc1CNc1ccccc1 | 0 |
CC1CCCC=CC2CC(O)CC2C(O)C=CC(=O)O1 | 0 |
O=C1CCC(=O)N1N1C(=O)CCC1=O | 0 |
Oc1cc(O)c2ccccc2n1 | 0 |
COc1ccc(CC(=O)c2ccc(O)cc2O)cc1 | 0 |
CCC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC | 0 |
Nc1nc(N)c(CCCCc2ccccc2)c(N)n1 | 0 |
CCCCCCCCCCCc1c(O)c(=O)c2c(oc3c(=O)c(CCCCCCCCCCC)c(O)c(=O)c3n2-c2ccc(N(C)C)cc2)c1=O | 0 |
Nc1ncnc(N)c1N=O | 0 |
NC(F)(Cc1ccccc1)C(=O)O | 0 |
N#CC(=Cc1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1 | 0 |
C=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12 | 0 |
c1ccc2[nH]c(-c3cscn3)nc2c1 | 0 |
O=C(O)c1c2ccccc2nc2nc(O)nc(O)c12 | 0 |
CC1(O)CCC2C3CCC4CC(O)C5CC4(CO5)C3CCC21C | 0 |
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O | 0 |
CCC12CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(c4cc5c(cc4OC)N(C)C4C(O)(C(=O)OC)C(OC(C)=O)C6(CC)C=CCN7CCC54C76)CC(C3)C1O2.O=S(=O)(O)O | 0 |
Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1ccccc1 | 0 |
NC(=O)CCCCC1CCSS1 | 0 |
O=C(O)CCCCC1CCSS1 | 0 |
CC(C)(C)C1CCC2(CC1)CCN(CCCN1CCOCC1)CC2 | 0 |
C1=CC2CCC1C1CN(CCCN3CCOCC3)CC21 | 0 |
CC1(C)OCC2OC(n3cnc4c(N)nc(Cl)nc43)C(OS(C)(=O)=O)C2O1 | 0 |
O=C1c2ccccc2C(=O)c2c1cccc2-n1nnc2cc(Cl)c(Cl)cc21 | 0 |
O=S1(=O)C=Cc2ccccc2CC1 | 0 |
COc1cc2c(c(OC)c1OC)C1CCCCC1SCC2O | 0 |
O=S1(=O)CCc2ccccc2C(Cl)C1 | 0 |
C(=NN=C(NN=CC1CNCCN1)NN=CC1CNCCN1)C1CNCCN1 | 0 |
CCCNC1=C(Cl)C(=O)c2ccccc2C1=O | 0 |
CCCCCCCCCCN(CCCCCCCCCC)CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CN(CCCCCCCCCC)CCCCCCCCCC)cc2)cc1 | 0 |
CCCCCCCCCCCCN(CCCCCCCCCCCC)CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CN(CCCCCCCCCCCC)CCCCCCCCCCCC)cc2)cc1 | 0 |
Nc1nc(N)c(CCCCc2ccccc2)c(Cc2ccccc2)n1 | 0 |
CC(C)NCC(O)COc1cccc2ccccc12 | 0 |
O=C(C=Cc1ccc(O)c(O)c1)OC1C(O)CC(OC(=O)C=Cc2ccc(O)c(O)c2)(C(=O)O)CC1O | 0 |
N#Cc1ccc(S(=O)(=O)c2ccc(C#N)cc2)cc1 | 0 |
O=[N+]([O-])c1cccc(C=NNC2=CS(=O)(=O)C=C2)c1 | 0 |
O=C(O)c1ccccc1C=NNC1=CS(=O)(=O)C=C1 | 0 |
CC1=NNC(=S)NCCCN2CCN(CCCNC(=S)NN=C(C)C=NNC(=S)NCCCN3CCN(CCCNC(=S)NN=C1)CC3)CC2 | 0 |
CN1CCC2(CC1)OCCN2CCO | 0 |
C[N+](C)(C)c1ccc(C=C2C=Cc3ccccc32)cc1 | 0 |
CN(C(=O)c1ccccc1S)c1ccccc1 | 1 |
Sc1ccccc1C1N(Cc2ccc(Cl)cc2)CCCN1Cc1ccc(Cl)cc1 | 0 |
CNc1ccc(C=C2c3ccccc3-c3ccccc32)cc1 | 0 |
CN(C)c1ccc(C=C2c3ccccc3-c3ccccc32)cc1 | 0 |
CC(C1=C(O)C(=O)c2ccccc2C1=O)C1=C(O)C(=O)c2ccccc2C1=O | 0 |
N#CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)cc(O)c(C=O)c1O2 | 0 |
CC1=CCC(=O)C2(C)C1C(O)C1OC3CC(c4ccoc4)C(C)=C3C1(C)C2CC(=O)O | 0 |
COC(=O)C1(C)C=CC(=O)C2(C)C1C(O)C1OC3CC(c4ccoc4)C(C)=C3C1(C)C2CC(=O)O | 0 |
O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccccc2)C(=O)c2ccccc21 | 0 |
CN(C)c1ccc(C(C2=C(O)C(=O)c3ccccc3C2=O)C2=C(O)C(=O)c3ccccc3C2=O)cc1 | 0 |
O=C1O[Cu-3]2(Oc3c1cc1ccccc1c3Br)Oc1ccc([N+](=O)[O-])c3ccc[n+]2c13 | 0 |
O=C1O[Cu-3]2(Oc3c(I)cc(I)cc31)Oc1ccc([N+](=O)[O-])c3ccc[n+]2c13 | 0 |
Nc1cc(F)c2cccnc2c1O | 0 |
Nc1cc(I)c2cccnc2c1O | 0 |
CCOC(=O)C(F)(F)C(=O)OCC | 0 |
NC(=O)C(F)C(N)=O | 0 |
NC(=O)C(F)(F)C(N)=O | 0 |
C=C(C)C1CCC2(C)C(O)CC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12 | 0 |
CC1(C)OC1COc1c2occc2cc2ccc(=O)oc12 | 0 |
CCCCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCCCC)c4c3O)c(O)c12 | 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=Nc3cccc(Cl)c3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=Nc3cccc(Cl)c3)c2c1O | 0 |
CC1=CC(=O)Nc2cncnc2N1 | 0 |
CC(=O)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC12C | 1 |
CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C | 0 |
CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1 | 0 |
N=C(N)NNCCOc1c(Cl)cccc1Cl.O=S(=O)(O)O | 0 |
COc1cc2c(cc1OC)C(=Cc1ccc(N(C)C)cc1)C=C2 | 0 |
OC(C1=CC(=Cc2ccncc2)c2ccccc21)c1ccncc1 | 0 |
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