smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
COc1cc(OC)c(C=Cc2nccc3ccccc23)c(OC)c1
| 0 |
COc1cc(OC)c(C=Cc2ccnc3ccccc23)c(OC)c1
| 0 |
C(=Cc1nc2ccccc2s1)c1ccc2c(c1)OCO2
| 0 |
CC(C)Cc1ccc(C(C)C(=O)O)cc1
| 0 |
COC(=O)c1ccc2cc1nc1c(C#N)c[nH]c(=S)n21
| 0 |
CCOC(OCC)c1ccc(-n2c(=S)[nH]cc(C#N)c2=N)c2c1OC2=NC=C(C#N)C#N
| 0 |
COc1cc2cc3c4cc(OC)c(OC)cc4cc(C)[n+]3cc2cc1OC
| 0 |
Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
| 0 |
CC1=CC(C)=Nc2ccccc2N1.O=S(=O)(O)O
| 0 |
C1=CNc2ccccc2N=C1
| 0 |
CC1=C(Br)C(c2ccccc2)=Nc2ccccc2N1
| 0 |
CC1=Nc2ccccc2NC(C)(C)C1.[O-][Cl+3]([O-])([O-])O
| 0 |
CC1(C)CCNc2ccccc2S1
| 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N(C)C)C(O)C(C)O1
| 0 |
Brc1cnc2[nH]nnc2c1
| 0 |
Cc1cc2nc3c4ccccc4n(C)c3nc2cc1C
| 0 |
COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3C(=O)N(C)C(Cc4ccc(O)c(c4)Oc4ccc(cc4)C3O)C(=O)NC(C)C(=O)NC(C)C(=O)N2C)cc1
| 0 |
COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3Cc4ccc(cc4)Oc4cc(ccc4O)CC(C(=O)NC(C)C(=O)NC(C)C(=O)N2C)N(C)C3=O)cc1
| 0 |
COc1oc(C2CC(=CC(C)=CC(C)=CC(C)=Cc3ccc([N+](=O)[O-])cc3)CO2)c(C)c(=O)c1C
| 0 |
COc1ccc2c(NCCCCCCNc3c4ccccc4nc4cc(OC)ccc34)c3ccccc3nc2c1
| 0 |
C=C1C(=O)OC2CC(C)C3CC(OC)OC(OC)C3(C)CC12
| 0 |
O=[N+]([O-])c1nccn1CC(O)CO
| 0 |
COCC(O)Cn1ccnc1[N+](=O)[O-]
| 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N(C)C)C(O)C(C)O1
| 0 |
ClCC[N+]12CC[N+](CCCl)(CC1)C2
| 0 |
O=CN(SSN(C=O)C1CCCCC1)C1CCCCC1
| 0 |
CC1CCN(SSc2nc3ccccc3s2)CC1
| 1 |
CCSSC(=Nc1ccccc1)OCC(C)C
| 0 |
CCCCCCCCCCCCSSC(=S)OC(C)C
| 0 |
COC(=Nc1ccccc1)SSC(C)C
| 0 |
CCCCSc1cc(Cc2cc(C)ccc2O)c(O)c(Cc2cc(C)ccc2O)c1
| 0 |
C1=[N+]2CCCN3CCC[N+]4=Cc5ccccc5O[Co-3]324Oc2ccccc21
| 1 |
CCC1(O)CCC2C3CC=C4CCCCC4C3CCC21C
| 0 |
CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC21CCC(=O)O1
| 0 |
CCN=C1SC2C(=O)N(C)C(S1)C(=O)N2C
| 0 |
CNCc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4
| 0 |
CCCNCc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4
| 0 |
CCN(CC)C1=NS(=O)(=O)c2ccccc2C(SC)=C1C
| 0 |
CCN(CC)CC(C)C1NS(=O)(=O)c2ccccc21
| 0 |
COc1ccc(C=C2N=C(c3ccccc3)OC2=O)c(OCc2ccccc2)c1
| 0 |
Cc1ccc([PH](CCN2C(=O)c3ccccc3C2=O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
| 0 |
CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O
| 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC1(O)CC3OC1(C)OC
| 0 |
CCOP(=O)(CC(=O)c1cc2ccccc2[nH]1)OCC
| 0 |
Cn1c(C(=O)c2cc3ccccc3n2C)cc2ccccc21
| 0 |
N#CCc1c(C2(c3ccncc3)OCCO2)[nH]c2ccccc12
| 0 |
CCOC(=O)CN1CCC(C(O)c2cc3ccccc3[nH]2)CC1
| 0 |
CC(C)C(O)(C(=O)OCC1=CN2CCC1CC2)c1ccccc1
| 0 |
COc1ccc(CC#N)c(OCc2ccccc2)c1
| 0 |
Nc1ccc(N=O)c(N)n1
| 0 |
Cc1ccccc1Nc1nc(-c2ccccc2)nc(N)c1N=O
| 0 |
CN(C)c1nc(N)c(N=O)c(O)n1
| 0 |
COC(=O)C=C1Nc2c(n(C)c(=O)n(C)c2=O)NC1=O
| 0 |
CC(=O)OC1C(CNC(=O)N(C)N=O)OC(OC2(CNC(=O)N(C)N=O)OC(CNC(=O)N(C)N=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O
| 0 |
N=c1[nH]c(Cl)cc2nsnc12
| 0 |
Clc1cc2nsnc2c(Cl)n1
| 0 |
C=C1C(=O)OC2CC(C)C3C=CC(=O)C3CC12
| 0 |
O=Nc1ccc(Cl)cc1C(=O)c1ccccc1
| 0 |
BrCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.O=C(O)C=CC(=O)O
| 0 |
COC1=C(C2=C(OC)C(=O)c3cc4c(c(O)c3C2=O)C(=O)OC(C)C4)C(=O)c2c(cc3c(c2O)C(=O)OC(C)C3)C1=O
| 0 |
COC1C(C)OC(OC2CC(C)(O)C(C(=O)O)c3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)OC2OC3(C)C(O)C(N(C)C)C2O)C(OC)C1(C)OC
| 0 |
COC1C(C)OC(OC2CC(C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)OC2OC3(C)C(O)C(N(C)C)C2O)C(OC)C1(C)OC
| 0 |
COc1cc2c(cc1O)C(Cc1ccc(Oc3cc(CC4c5cc(OC)c(OC)cc5CCN4C)ccc3OC)cc1)NCC2
| 0 |
Cc1ccc2c(c1)C(=O)N(CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1)C2=O
| 0 |
CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O
| 0 |
Cn1c(=O)c(S(C)=O)c(O)c2ccccc21
| 0 |
CN(C)CNc1ncnc2onc(-c3ccccc3)c12
| 0 |
O=C1[OH+][Pt-2]2(NC3CCCCC3N2)[OH+]C1=O
| 0 |
O=C1CC(=O)O[Pt-2]2(NC3CCCCC3N2)O1
| 0 |
CCCCCC(C)[PH](c1ccccc1)(c1ccccc1)c1ccccc1
| 0 |
Cn1c(=O)[nH]c(O)c(N=O)c1=O
| 0 |
Nc1nc(N)c(N=O)c(Nc2ccccc2)n1
| 0 |
Nc1ccnc(N)c1N=O
| 0 |
C=C(C)C12CC(C)C34OC(C=CC=CCCCCCCCCC)(OC1C3C1OC1(CO)C(O)C1(O)C(=O)C(C)=CC14)O2
| 1 |
O=S(=O)(OC1=CCCCCCC1)C(F)(F)F
| 0 |
O=S(=O)(OC(=C(c1ccccc1)c1ccccc1)c1ccccc1)C(F)(F)F
| 0 |
CC(C)=COS(=O)(=O)C(F)(F)F
| 0 |
O=S(=O)(OC=C1CCCCC1)C(F)(F)F
| 0 |
CC(=COS(=O)(=O)C(F)(F)F)c1ccccc1
| 0 |
C[Si](C)(C)OC=C1CCCCC1
| 0 |
CC(=CO[Si](C)(C)C)c1ccccc1
| 0 |
Cc1ccc(S)c(C(O)(C(F)(F)F)C(F)(F)F)c1
| 0 |
COc1cc2c(c3oc4c(O)cccc4c(=O)c13)C(C1(C)CO1)CO2
| 0 |
CCC(C)C(=O)OC1C(=O)OC2CC3C(C)=CC(=O)C(O)C3(C)C3C(O)C(O)C4(C)OCC23C14
| 0 |
COc1ccc(-c2c(N)cnc(C(=O)O)c2C)c(O)c1OC
| 0 |
O=C1NC2C(=CC(O)C(O)C2O)c2cc3c(c(O)c21)OCO3
| 0 |
O=c1c2cnccc2cc2n1CCc1c-2[nH]c2ccccc12
| 0 |
Cc1cccc2c1C(=O)N(CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1)C2=O
| 0 |
CC1Cc2c([nH]c3ccccc3c2=O)O1
| 0 |
CC(=O)Nc1ncc2ccccc2c1-c1ccc(NC(=O)CN(CCO)CCO)cc1
| 0 |
CNC1=C2NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O
| 0 |
CNN=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4
| 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C2OC(C)(C)OC(C1C)C2C)C4=O
| 0 |
O=C1c2ccccc2C(=O)C1(Br)c1ccccc1
| 0 |
CC(=O)C1(O)C(=[N+]=[N-])C(=O)Nc2ccccc21
| 0 |
CC1(CO)NC(C(=O)O)Cc2c1[nH]c1ccccc21
| 0 |
CC1OC(CC(=O)O)CC2=C1C(=O)c1c(O)cccc1C2=O
| 0 |
O=C(Cn1c(=O)ccc2ccccc21)Cn1c(=O)ccc2ccccc21
| 0 |
CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(OC(C)=O)C2(C)C(C(C)CC(=O)C(=O)c3ccccc3)CCC12
| 0 |
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