smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
CCOC(=O)c1c(N2CCOCC2)nc(O)c(C(c2cccs2)c2c(O)nc(N3CCOCC3)c(C(=O)OCC)c2O)c1O | 0 |
CCOC(=O)c1c(N2CCOCC2)nc(O)c(C(c2ccco2)c2c(O)nc(N3CCOCC3)c(C(=O)OCC)c2O)c1O | 0 |
CCOC(=O)c1c(N2CCOCC2)nc(O)c(C(c2ccc(N(C)C)cc2)c2c(O)nc(N3CCOCC3)c(C(=O)OCC)c2O)c1O | 0 |
CSC12c3cc(C)n(-c4ccccc4)c3CC(C)(C)CN1C(=O)C2Oc1ccccc1 | 0 |
CSC12c3cc(C)n(-c4ccc(I)cc4)c3CC(C)(C)CN1C(=O)C2Oc1ccccc1 | 0 |
CSC12c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3CC(C)(C)CN1C(=O)C2Oc1ccccc1 | 0 |
CC12CCC3C(CCC4=CC(=O)C=CC43O)C1CCC2=O | 0 |
CNC1=CC(=O)C2=C(C1=O)C1CCC3(C)C(=O)CCC3C1CC2 | 0 |
CC(=O)OC1CCC2C3CCC4=CC(=O)C=CC4(O)C3CCC12C | 0 |
CC1=CCCC2C1(C)CCC(C)C2(C)CC1=CC(=O)C(Sc2ccccc2)=CC1=O | 0 |
CC1=CCCC2C1(C)CCC(C)C2(C)CC1=CC(=O)C(SCC(C)C)=CC1=O | 0 |
COC(=O)c1cccc(COC(=O)c2cc(C(=CCCC3CCC4(C)C(CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)c3cc(Cl)c(OCc4cccc(C(=O)OC)c4)c(C(=O)OCc4cccc(C(=O)OC)c4)c3)cc(Cl)c2OCc2cccc(C(=O)OC)c2)c1 | 0 |
COC(=O)c1cc(C(=CCCCCBr)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | 1 |
COC(=O)c1cc(C(=CCCCCN=[N+]=[N-])c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | 1 |
CCNC(=O)OCCCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 | 0 |
Cc1cc(C)nc(SC(F)(F)c2nc3ccccc3o2)n1 | 1 |
Cc1ccnc(SC(F)(F)c2nc3ccccc3o2)n1 | 1 |
FC(F)(Oc1ccccc1)c1nc2ccccc2o1 | 0 |
FC(F)(Oc1ccc2ccccc2c1)c1nc2ccccc2o1 | 0 |
Oc1cc2ccccc2cc1OC(F)(F)c1nc2ccccc2o1 | 0 |
Cc1cc(OC(F)(F)c2nc3ccccc3o2)cc(C)c1C | 1 |
FC(F)(Oc1ccc2oc3ccccc3c2c1)c1nc2ccccc2o1 | 0 |
Cc1cccc(C)c1OC(F)(F)c1nc2ccccc2o1 | 0 |
FC(F)(Sc1ncccn1)c1nc(-c2ccccc2)no1 | 0 |
Cc1noc(C(F)(F)Sc2ncccn2)n1 | 1 |
CCCc1noc(C(F)(F)Sc2ncccn2)n1 | 0 |
Nc1cc(C(=O)O)ccc1O | 0 |
COc1cc2c(cc1OC)C(=O)N1CCCC1CS2 | 0 |
COC1Sc2ccccc2C(=O)N2CCCC12 | 0 |
CC(=O)OC1Sc2ccccc2C(=O)N2CCCC12 | 0 |
O=C1Sc2ccccc2C(=O)N2CS(=O)CC12 | 0 |
O=C1Sc2ccccc2C(=O)N2C1CSC2c1ccccc1 | 0 |
COc1cc2c(cc1OC)C(=O)N1CSCC1C(=O)S2 | 0 |
O=C1Sc2cc([N+](=O)[O-])ccc2C(=O)N2CSCC12 | 0 |
O=C1Sc2ccc(Cl)cc2C(=O)N2CSCC12 | 0 |
O=C1Sc2ccc(Br)cc2C(=O)N2CSCC12 | 0 |
O=C1Sc2ccc(Cl)cc2C(=O)N2CCSC12 | 0 |
COc1ccc2c(c1)C(=O)N1CSCC1C(=O)S2 | 0 |
Cc1ccc2c(c1)C(=O)N1CSCC1C(=O)S2 | 0 |
O=C(O)c1nc2ccccc2n2cccc12 | 0 |
CN1CCN(C2Sc3ccccc3C(=O)N3CCCC23)CC1 | 0 |
COC(=O)Cc1ccc(COC(=O)c2cc(C(=CCCC3CCC4(C)C(CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)c3cc(Cl)c(OCc4ccc(CC(=O)OC)cc4)c(C(=O)OCc4ccc(CC(=O)OC)cc4)c3)cc(Cl)c2OCc2ccc(CC(=O)OC)cc2)cc1 | 0 |
CC(C)=CCCC(C)C=CC=C(C)C(=O)CCC1CC[N+]2(C)CCCCC12.[Cl-] | 0 |
CC1OC(OC2C(O)COC(OC3C(C)OC(OC4C(OC(=O)C56CCC(C)(C)CC5C5=CCC7C8(C)CC(O)C(OC9OC(CO)C(O)C(OC%10OC(CO)C(O)C(O)C%10O)C9O)C(C)(CO)C8CCC7(C)C5(C)CC6)OCC(O)C4O)C(O)C3OC3OCC(O)C(O)C3O)C2O)C(O)C(O)C1O | 1 |
CC1OC(OC2C(O)COC(OC3C(C)OC(OC4C(OC(=O)C56CCC(C)(C)CC5C5=CCC7C8(C)CC(O)C(OC9OC(CO)C(O)C(O)C9O)C(C)(CO)C8CCC7(C)C5(C)CC6)OCC(O)C4O)C(O)C3OC3OCC(O)(CO)C3O)C2O)C(O)C(O)C1O | 1 |
CC1OC(OC2C(O)COC(OC3C(C)OC(OC4C(OC(=O)C56CCC(C)(C)CC5C5=CCC7C8(C)CC(O)C(OC9OC(CO)C(O)C(O)C9O)C(C)(CO)C8CCC7(C)C5(C)CC6)OCC(O)C4O)C(O)C3O)C2O)C(O)C(O)C1O | 0 |
CC1OC(OC2C(O)COC(OC3C(C)OC(OC4C(OC(=O)C56CCC(C)(C)CC5C5=CCC7C8(C)CC(O)C(OC9OC(CO)C(O)C(OC%10OC(CO)C(O)C(O)C%10O)C9O)C(C)(CO)C8CCC7(C)C5(C)CC6)OCC(O)C4O)C(O)C3OC3OCC(O)(CO)C3O)C2O)C(O)C(O)C1O | 1 |
CC1OC(OC2C(O)COC(OC3C(C)OC(OC4C(OC(=O)C56CCC(C)(C)CC5C5=CCC7C8(C)CC(O)C(OC9OC(CO)C(O)C(O)C9O)C(C)(CO)C8CCC7(C)C5(C)CC6)OCC(O)C4O)C(O)C3OC3OCC(O)C(O)C3O)C2O)C(O)C(O)C1O | 0 |
CC1OC(OC2C(O)COC(OC3C(C)OC(OC4C(OC(=O)C56CCC(C)(C)CC5C5=CCC7C8(C)CC(O)C(OC9OC(CO)C(O)C(OC%10OC(CO)C(O)C(O)C%10O)C9O)C(C)(CO)C8CCC7(C)C5(C)CC6)OCC(O)C4O)C(O)C3O)C2O)C(O)C(O)C1O | 0 |
C=CCC1(O)CC(n2cc(C)c(=O)[nH]c2=O)OC1CO[Si](C)(C)C(C)(C)C | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1=NO | 0 |
COC(=O)C=C1C(CO[Si](C)(C)C(C)(C)C)OC(n2ccc(=O)[nH]c2=O)C1O | 0 |
Cc1cn(C(C)OCCN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O | 0 |
C=CCC1C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC1n1ccc(=O)[nH]c1=O | 0 |
Cc1cn(C2CCC(C=NO)O2)c(=O)[nH]c1=O | 0 |
Cc1cn(C(Cc2ccccc2)OCCO)c(=O)[nH]c1=O | 0 |
O=S(=O)(O)c1ccc(O)c2ncc(Cl)cc12 | 0 |
O=S(=O)(O)c1c(Cl)cc(O)c2ncccc12 | 0 |
O=S(=O)(O)c1cc(Cl)c(O)c2ncc(Cl)cc12 | 0 |
O=S(=O)(O)c1c(Cl)c(Cl)c(O)c2ncccc12 | 0 |
O=P1(Oc2ccccc2)Cc2cnccc2CN1 | 0 |
Cc1cc(OP2(=O)NCc3ccncc3O2)ccc1Cl | 0 |
COP1(=O)NCc2ncccc2O1 | 0 |
O=P1(Oc2ccccc2)NCc2ncccc2O1 | 0 |
Cc1cc(OP2(=O)NCc3ncccc3O2)ccc1Cl | 0 |
CCOC(=O)c1cn(C)c(=S)n2c1nc1ccccc12 | 0 |
CCOC(=O)c1cn(CC)c(=O)n2c1nc1ccccc12 | 0 |
CCOC(=O)c1cn(-c2ccccc2)c(=S)n2c1nc1ccccc12 | 0 |
CCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2)c(=S)n2c1nc1ccccc12 | 0 |
CC1(C)OCC2OC3(C4OC(C)(C)OC4CO)OC(C)(C)OC3C2O1 | 0 |
CC1(C)OCC2OC3(C(O)CCO)OC(C)(C)OC3C2O1 | 0 |
CCN(CC)CC1CNC(=N)O1 | 0 |
Cl.NC1CC(N)c2c(Cl)sc(Cl)c21 | 0 |
O=C1CC(O)c2c(Cl)sc(Cl)c21 | 0 |
COc1ccc(-n2sc3ncc(-c4ccccc4)cc3c2=O)cc1 | 1 |
CCCCc1ccc(-n2sc3ncc(-c4ccccc4)cc3c2=O)cc1 | 1 |
CCOC(=O)COC(=O)c1cc(C(=CCCC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c2cc(Cl)c(OCC(=O)OCC)c(C(=O)OCC(=O)OCC)c2)cc(Cl)c1OCC(=O)OCC | 0 |
COC(=O)C1(C)OC(C)=NC1(C(=O)OC)C(=O)OC | 0 |
CCOC(=O)C1(C(=O)OCC)OC(C)=NC1(C(=O)OC)C(=O)OC | 0 |
COC(=O)C1(C(=O)OC)N=C(C)OC1c1ccoc1 | 0 |
COC(=O)C1(C(=O)OC)N=C(C)OC1C(C)C | 0 |
COC(=O)C1(C(=O)OC)N=C(C)OC1C=Cc1ccccc1 | 0 |
COC(=O)C1(C(=O)OC)N=C(C)OC1c1ccccn1 | 0 |
COC(=O)C1(C(=O)OC)N=C(C)OC1c1ccccc1O | 0 |
CCOC(=O)N1C(=S)C(C(=O)OC)(C(=O)OC)N=C1C | 0 |
CCOC(=O)C(O)(CC1=NC(C(=O)OC)(C(=O)OC)C(c2cccc(C=O)c2)O1)C(=O)OCC | 0 |
CCOC(=O)CC1C(C(=O)OCC)=CN2C(=C1C(=O)OCC)Nc1cccc3cccc2c13 | 0 |
CCOC(=O)C1=C2Nc3cccc4cccc(c34)N2C=C(C(C)=O)C1CC(C)=O | 0 |
CCOC(=O)C1=C2Nc3cccc4cccc(c34)N2C(=O)CC1 | 0 |
COc1cc(C(=O)O)c(C(=O)c2ccc(C#N)cc2)cc1OC | 0 |
COc1cc(C(=O)O)c(C(=O)c2ccc([N+](=O)[O-])cc2)cc1OC | 0 |
COc1cc(CC(=O)O)c(C(=O)c2cccc([N+](=O)[O-])c2)cc1OC | 0 |
COc1cc(CC(=O)O)c(C(=O)c2ccc(C#N)cc2)cc1OC | 0 |
COc1cc(CC(=O)O)c(C(=O)c2ccc([N+](=O)[O-])cc2)cc1OC | 0 |
CCCCCC=C(c1cc(C)c(OC)c(Br)c1)c1cc(C)c(OC)c(Br)c1 | 0 |
Cc1cc2c(c3oc(=O)ccc13)C(OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)C(OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)C(C)(C)O2 | 1 |
CCCc1cc(=O)oc2c3c(ccc12)OC(C)(C)C(OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C3OC(=O)C12CCC(C)(C(=O)O1)C2(C)C | 1 |
Cc1cc2c(c3oc(=O)cc(C)c13)C(OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)C(OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)C(C)(C)O2 | 1 |
Cc1cn(C2CCC(COP(=O)(OCC(=O)c3ccccc3)OCC(=O)c3ccccc3)O2)c(=O)[nH]c1=O | 1 |
Cc1cn(C2CCC(COP(=O)(OCC(=O)C(C)(C)C)OCC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O | 1 |
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