smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
N=C(Nn1c(=S)[nH]c2ccccc2c1=O)Nn1c(=S)[nH]c2ccccc2c1=O | CI | 0 |
O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(O)=CC(=O)c1ccccc1 | CI | 0 |
O=C1CC2C(O1)C(O)CN1C(=O)c3ccccc3C21 | CI | 0 |
O=C(O)CC1C(O)C(O)CN2C(=O)c3ccccc3C12 | CI | 0 |
NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2SC(=O)CCCC[n+]2ccccc2)cc1.[Br-] | CA | 1 |
O=C(CCCC[n+]1ccccc1)Sc1ccccc1C(=O)Nc1ccc(S(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccccc3[N+](=O)[O-])cc2)cc1.[Br-] | CA | 1 |
CC(=O)Nc1cccc(S(=O)(=O)c2cccc(NC(=O)c3ccccc3SC(=O)CCCC[n+]3ccccc3)c2)c1.[Br-] | CM | 1 |
CCN1C(=O)c2cc(OC)c(OC)cc2C(=O)C12OC(=O)c1cc3c(cc12)OCO3 | CI | 0 |
COC(=O)c1cc(Cc2cc(C(c3cc(Cc4cc(Cl)c(O)c(C(=O)OC)c4)c(O)c(C(=O)OC)c3)C(Cl)(Cl)Cl)cc(C(=O)OC)c2O)cc(Cl)c1O | CI | 0 |
O=C(O)c1ccc2c(n1)-c1nc3nc4c(cc3cc1CC2)CCc1ccc(C(=O)O)nc1-4.[KH] | CI | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCN(Cc2ccccc2)CCN(S(=O)(=O)c2ccc(C)cc2)C1 | CI | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCN(C(=O)OC(C)(C)C)CCN(S(=O)(=O)c2ccc(C)cc2)C1 | CI | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl | CI | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccccc2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl | CI | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccc(C)o2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 | CI | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccccn2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 | CI | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(C2CCCC2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl | CI | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CC2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl | CI | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl | CI | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccsc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 | CI | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2cccs2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 | CI | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CC=CCC2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl | CI | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccncc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl | CI | 0 |
CCCc1cc(O)nc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)C(C)C3O | CA | 1 |
O=C1c2cccn2-c2ccccc2OC1c1ccc(NC(=S)Nc2ccc(Cl)cn2)cc1 | CI | 0 |
Cc1nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c(-c2ccccc2Cl)c1C(=O)Nc1ccccc1 | CI | 0 |
N#CC1C(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C12CCCCC2 | CI | 0 |
N#CC1=C2SCCN2C(=O)C(C#N)C12CCCCC2 | CI | 0 |
CC(C)Sc1nc(C#N)cc2c1CCCC2 | CI | 0 |
Cc1ccc(S(=O)(=O)C(Cl)C2N=C(Cl)NN=C2c2ccccc2)cc1 | CI | 0 |
COC(=O)c1c(-c2ccccc2)c2sc3ccccc3n2c1N | CI | 0 |
Cc1cn(COCCCSc2ccccc2)c(=O)[nH]c1=O | CM | 1 |
CC(C)(C)[Si](C)(C)OCC1OC(n2cnc3c(O)nc(NCc4cccc5ccccc45)nc32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2cnc3c(O)nc(NCc4ccccc4)nc32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | CI | 0 |
CC(C)(C)[Si](C)(C)OC1C(n2ccc(=O)[nH]c2=O)OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C1(CC#N)Sc1ccccc1 | CI | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(OC(=S)Oc2ccccc2)C1O[Si](C)(C)C(C)(C)C | CI | 0 |
CC(C)(C)OC(=O)N(CC1OC(n2cnc3c(N)ncnc32)C2OC(C)(C)OC12)OC(=O)C(C)(C)C | CI | 0 |
Br.Cc1ccc(-c2csc(=Nc3ccccc3)n2NC(=O)c2ccncc2)cc1 | CI | 0 |
Br.COc1ccc(-c2csc(=Nc3ccccc3)n2CC(O)c2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
CCOC(=O)c1c2ccccc2n2c(=O)n(C)nnc12 | CI | 0 |
Cc1c(C#N)c2nnn(-c3ccccc3)c(=O)n2c1-c1ccccc1 | CI | 0 |
CC1C(=O)OC1C1COC(C)(C)O1 | CI | 0 |
Cc1cn(C2C=CC(COP(=O)(OCC(=O)c3ccccc3)OCC(=O)c3ccccc3)O2)c(=O)[nH]c1=O | CA | 1 |
CCOC(=O)C1=C2Nc3cccc4cccc(c34)N2C(=O)CC1 | CI | 0 |
CCOC(=O)N1C(=S)C(C(=O)OC)(C(=O)OC)N=C1C | CI | 0 |
COC(=O)C1(C(=O)OC)N=C(C)OC1c1ccccn1 | CI | 0 |
COC(=O)C1(C(=O)OC)N=C(C)OC1C=Cc1ccccc1 | CI | 0 |
COC(=O)C1(C(=O)OC)N=C(C)OC1c1ccoc1 | CI | 0 |
CCN(CC)CC1CNC(=N)O1 | CI | 0 |
CC1(C)OCC2OC3(C(O)CCO)OC(C)(C)OC3C2O1 | CI | 0 |
CC1(C)OCC2OC3(C4OC(C)(C)OC4CO)OC(C)(C)OC3C2O1 | CI | 0 |
CCOC(=O)c1cn(CC)c(=O)n2c1nc1ccccc12 | CI | 0 |
CCOC(=O)c1cn(C)c(=S)n2c1nc1ccccc12 | CI | 0 |
COP1(=O)NCc2ncccc2O1 | CI | 0 |
Cc1cc(OP2(=O)NCc3ccncc3O2)ccc1Cl | CI | 0 |
O=P1(Oc2ccccc2)Cc2cnccc2CN1 | CI | 0 |
Cc1cn(C(Cc2ccccc2)OCCO)c(=O)[nH]c1=O | CI | 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 | CI | 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(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 | CI | 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 | CM | 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 | CI | 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(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 | CM | 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(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 | CM | 1 |
CN1CCN(C2Sc3ccccc3C(=O)N3CCCC23)CC1 | CI | 0 |
O=C(O)c1nc2ccccc2n2cccc12 | CI | 0 |
O=C1Sc2ccccc2C(=O)N2C1CSC2c1ccccc1 | CI | 0 |
O=C1Sc2ccccc2C(=O)N2CS(=O)CC12 | CI | 0 |
FC(F)(Sc1ncccn1)c1nc(-c2ccccc2)no1 | CI | 0 |
FC(F)(Oc1ccc2oc3ccccc3c2c1)c1nc2ccccc2o1 | CI | 0 |
CC1=CCCC2C1(C)CCC(C)C2(C)CC1=CC(=O)C(Sc2ccccc2)=CC1=O | CI | 0 |
CNC1=CC(=O)C2=C(C1=O)C1CCC3(C)C(=O)CCC3C1CC2 | CI | 0 |
CCOC(=O)c1c(N2CCOCC2)nc(O)c(C(c2ccc(N(C)C)cc2)c2c(O)nc(N3CCOCC3)c(C(=O)OCC)c2O)c1O | CI | 0 |
CCOC(=O)c1c(N2CCOCC2)nc(O)c(C(c2ccco2)c2c(O)nc(N3CCOCC3)c(C(=O)OCC)c2O)c1O | CI | 0 |
CCOC(=O)c1c(N2CCOCC2)nc(O)c(C(c2cccs2)c2c(O)nc(N3CCOCC3)c(C(=O)OCC)c2O)c1O | CI | 0 |
CCOC(=O)c1c(N2CCOCC2)nc(O)c(C(c2c(O)nc(N3CCOCC3)c(C(=O)OCC)c2O)C(C)C)c1O | CI | 0 |
CCOC(=O)c1c(N2CCCC2)nc(O)c(C(c2ccco2)c2c(O)nc(N3CCCC3)c(C(=O)OCC)c2O)c1O | CI | 0 |
CCOC(=O)c1c(N2CCCC2)nc(O)c(C(c2cccs2)c2c(O)nc(N3CCCC3)c(C(=O)OCC)c2O)c1O | CI | 0 |
CCOC(=O)c1c(O)cc(O)nc1N1CCOCC1 | CI | 0 |
COC(=O)C12CSCC1CC(c1cccc3ccccc13)N2 | CI | 0 |
Cc1nn(C)c2nc3ccc(Cl)cc3c(-c3ccccc3)c12 | CI | 0 |
COC(=N)C12C(=N)NC(OC)(OC)C1(C#N)C21C(=O)N(c2ccccc2)N=C1C | CI | 0 |
N#CC1(C#N)C(c2ccccc2)NC23CCCCC2C1(C#N)C(=O)N3 | CI | 0 |
N#CC1(C#N)C2=C(CCCC2)NC(c2ccc(Br)cc2)C1(C#N)C#N | CI | 0 |
O=c1c2cc(-c3ccccc3)cnc2sn1-c1ccc(Oc2ccccc2)cc1 | CM | 1 |
S=c1[nH]n2c(CCCCCCCCc3nnc4sc(=S)[nH]n34)nnc2s1 | CM | 1 |
c1ccc(C2=C(c3ccccc3)Sc3nnc(CCCCCCCCc4nnc5n4NC(c4ccccc4)=C(c4ccccc4)S5)n3N2)cc1 | CI | 0 |
CC1(c2ccc(Cl)cc2)c2ccccc2C(=O)N1CCCN1C(=O)c2ccccc2C1=O | CI | 0 |
O=C1c2ccccc2C2(c3ccc(Cl)cc3)NC3CCCCC3N12 | CI | 0 |
O=C1c2cc3ccccc3cc2C2(c3ccc(Cl)cc3)NCCN12 | CI | 0 |
O=C1c2ccccc2C2(c3ccc(Cl)cc3)NCc3ccccc3CN12 | CI | 0 |
CC1(C)COC(c2ccccc2-c2ccccc2)=N1 | CI | 0 |
Oc1c(C2=NC3CCCCC3N2)ccc2ccccc12 | CI | 0 |
CC1(C)CN=C(c2ccc3ccccc3c2O)N1 | CI | 0 |
COc1cc(C2(O)c3ccccc3C3=NCCN32)cc(OC)c1OC | CI | 0 |
OC1(c2ccc(-c3ccccc3)cc2)c2ccccc2C2=NCCN21 | CI | 0 |
OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCc3ccccc3CN21 | CI | 0 |
OC1(c2ccc(Cl)cc2)c2ccccc2C2=Nc3ccccc3CN21 | CI | 0 |
O=C1N2CCN=C2c2ccccc2C1(O)c1ccccc1 | CI | 0 |
OC1=C(c2ccccc2)C2=NCCN2c2ccccc21 | CI | 0 |
Cc1nnc(Sc2nc(C#N)c(C#N)nc2Sc2nnc(C)s2)s1 | CI | 0 |
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