smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC1CCCN(CCSSCCN2CCCC(C)C2)C1 | CI | 0 |
CC1(C)NC(=N)NC(=N)N1c1ccc(Cl)c(Cl)c1 | CI | 0 |
CC1(C)NC(=N)NC(=N)N1c1cccc(N)c1 | CI | 0 |
N=C1NC(=O)CS1 | CI | 0 |
N=C1NC(=O)C(CC(=O)O)S1 | CI | 0 |
O=S1(=O)CCc2ccccc2C(Br)C1 | CI | 0 |
O=S1(=O)CCc2ccccc2C(Cl)C1 | CI | 0 |
ClP1(Cl)=NP(Cl)(Cl)=NP(Cl)(Cl)=N1 | CI | 0 |
C=CCOP1(OCC=C)=NP(OCC=C)(OCC=C)=NP(OCC=C)(OCC=C)=N1 | CI | 0 |
C1SCSCS1 | CI | 0 |
CC1SC(C)SC(C(C)(C)O)S1 | CI | 0 |
N=c1[nH][nH]c(=N)[nH]1 | CI | 0 |
N=c1[nH][nH]c(=N)[nH]1.O=C(O)C(=O)O | CI | 0 |
OCC1OCOC2COCOC12 | CI | 0 |
OCC(O)C1OCOC2COCOC21 | CI | 0 |
C1CN[Co-4]23(N1)(NCCN2)NCCN3 | CI | 0 |
C1CN[Co-4]23(N1)(NCCN2)NCCN3.O=C([O-])C(O)C(O)C(=O)[O-].[Cl-] | CI | 0 |
Cc1ccccc1NC(=N)Nc1ccccc1C | CI | 0 |
O=P(O)(O)C(N=C(Nc1ccccc1)Nc1ccccc1)P(=O)(O)O | CI | 0 |
c1ccc2c(c1)Sc1ccccc1S2 | CI | 0 |
Clc1ccc2c(c1)Sc1ccc(Cl)cc1S2 | CI | 0 |
CCCCCC=C(c1cc(Cl)c(OC)c(-c2nc(C)no2)c1)c1cc(Cl)c(OC)c(-c2nc(C)no2)c1 | CI | 0 |
Cc1ccc2[nH]c3c(c2c1)C1CCC(C(C)(C)C)CC1C1C(=O)N(c2ccc4c(c2)OCO4)C(=O)C31 | CI | 0 |
Cc1ccc2[nH]c3c(c2c1)C1CCC(C(C)(C)C)CC1C1C(=O)N(c2ccc(Oc4ccccc4)cc2)C(=O)C31 | CI | 0 |
CC(=CC(=O)OCCCCCCCC(=O)Nc1c2sscc-2[nH]c1=O)C(O)C1OCC(CC=CC(C)C(C)O)C(O)C1O | CI | 0 |
COc1c(Cl)cc(C(=CCCCCNC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c2cc(Cl)c(OC)c(C(=O)O)c2)cc1C(=O)O.N | CI | 0 |
CN1CC(=Cc2cccs2)C2=NN(C)C(c3cccs3)C2C1 | CI | 0 |
CN1CC(=Cc2cccs2)c2nc(O)c(C#N)c(-c3cccs3)c2C1 | CI | 0 |
COc1ccc(C=C2CN(C)Cc3c2nc(O)c(C#N)c3-c2ccc(OC)cc2)cc1 | CI | 0 |
CN1CC(=Cc2cccs2)C2=C(C1)C(c1cccs1)C(C#N)=C(N)O2 | CI | 0 |
CN1CC(=Cc2cccs2)C2=NC(=S)NC(c3cccs3)C2C1 | CI | 0 |
CN1CC(=Cc2cccs2)C2=NN(c3ccccc3)C(c3cccs3)C2C1 | CI | 0 |
CN1CC(=Cc2cccs2)C(O)C(=Cc2cccs2)C1 | CI | 0 |
CN1CC(=Cc2cccs2)C(=O)C(=Cc2cccs2)C1 | CI | 0 |
Cc1ccc(C=C2CN(C)CC3C(c4ccc(C)cc4)=C(C#N)C(=O)NC23)cc1 | CI | 0 |
Cc1cn(C(Cc2ccccc2)OCC[Se]c2ccccc2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC3C(COC(CCCC[Se]c4ccccc4)N3O)O2)c(=O)[nH]c1=O | CM | 1 |
Cc1cn(C2CC3C(COC(CCC[Se]c4ccccc4)N3O)O2)c(=O)[nH]c1=O | CM | 1 |
Cc1cn(COCCCOCC(=O)c2ccccc2)c(=O)[nH]c1=O | CM | 1 |
Cc1cn(C(Cc2ccccc2)OCCN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(COCCCS(=O)c2ccccc2)c(=O)[nH]c1=O | CI | 0 |
Cc1ccc(S(=O)(=O)OCCOC(Cc2ccccc2)n2cc(C)c(=O)[nH]c2=O)cc1 | CI | 0 |
Cc1c(C(=O)c2ccccc2)n(COCCC[Se]c2ccccc2)c(=O)[nH]c1=O | CI | 0 |
O=c1c(C=NOCCCCON=Cc2cc3c(cc2[N+](=O)[O-])OCO3)coc2c(Cl)cc(Cl)cc12 | CI | 0 |
C=C(C)C1CCC2(CNC(=O)CC3(CC(=O)O)CCCC3)CCC3(C)C(CCC4C5(C)CCC(NC(=O)CC6(CC(=O)O)CCCC6)C(C)(C)C5CCC43C)C12 | CI | 0 |
C=C(COC(=O)CC1(CC(=O)O)CCCC1)C1CCC2(COC(=O)CC3(CC(=O)O)CCCC3)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC6(CC(=O)O)CCCC6)C(C)(C)C5CCC43C)C12 | CI | 0 |
CC1(C)Oc2ccc3ccc(=S)oc3c2C(OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)C1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C | CM | 1 |
CC1(C)CC(=O)C2=C(C1)NC(SCC(=O)O)=C(C#N)C2c1ccc(Br)cc1 | CI | 0 |
CC1=C(C(=O)Nc2ccccc2)C2(CCCCC2)C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)N1 | CI | 0 |
COc1cc(C=C2CCCC(=Cc3ccc(OC(=O)CCCCC4CCSS4)c(OC)c3)C2=O)ccc1OC(=O)CCCCC1CCSS1 | CI | 0 |
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)CCCCC3CCSS3)c(OC)c2)ccc1OC(=O)CCCCC1CCSS1 | CI | 0 |
OC(c1cnc2sccn12)C(F)(F)Sc1ccccc1 | CI | 0 |
O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2ccccc2SSc2ccccc21 | CM | 1 |
O=C(NNC(=O)c1ccccc1SSc1ccccc1C(=O)NNC(=O)c1ccccc1S)c1ccccc1S | CM | 1 |
CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2CCC(COP(=O)(O)OCC3OC(n4ccc(NC(=O)CCCCCCCCCCCCCCC)nc4=O)CC3OP(=O)(O)OCC3OC(n4ccc(NC(=O)CCCCCCCCCCCCCCC)nc4=O)CS3)O2)c(=O)n1 | CM | 1 |
CCCCCCCCCCCCCCCCCCOC(COP(=O)(O)OCC1CCC(n2cnc3c(O)ncnc32)O1)COP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | CA | 1 |
CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2CSC(COP(=O)(O)OC3CC(n4ccc(NC(=O)CCCCCCCCCCCCCCC)nc4=O)OC3CO)O2)c(=O)n1 | CA | 1 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6cccc(B7OC(C)(C)C(C)(C)O7)c6)c(C(=O)OCc6cccc(B7OC(C)(C)C(C)(C)O7)c6)c5)c5cc(Cl)c(OCc6cccc(B7OC(C)(C)C(C)(C)O7)c6)c(C(=O)OCc6cccc(B7OC(C)(C)C(C)(C)O7)c6)c5)CCC4(C)C3CCC12C | CI | 0 |
CCOC(=O)C12C(=O)C(C)CCC1C(C)CC2C=C(C)C | CI | 0 |
CC1CCC2C(C)CC3C4C(C)(C)OC(=O)C4(C)C(=O)C23C1=O | CI | 0 |
CC(C)=CC1CC(C)C2CCC(C)C3C(=O)C(O)=C(C)C(=O)C123 | CI | 0 |
CC(C)=CC1CC(C)c2c(O)cc(C)c3c2C1=C(C)C(=O)C3=O | CI | 0 |
CC1=NN(c2nc(N)nc(CC(=N)NO)n2)C(C)(C)C1 | CI | 0 |
CC1=NN(c2nc(N)nc(-c3sccc3N)n2)C(C)(C)C1 | CI | 0 |
Cc1cc(S(=O)(=O)Nc2nc3cccnc3[nH]2)c(S)cc1Cl | CM | 1 |
Cc1cc(S(=O)(=O)N=C2N(Cc3ccccc3)CCN2Cc2ccccc2)c(S)cc1Cl | CI | 0 |
Cc1cc(S(=O)(=O)NC2=NCCN2Cc2ccccc2)c(S)cc1Cl | CI | 0 |
Cc1cc(S(=O)(=O)Nc2nc3ccccc3c(=O)n2N)c(S)cc1Cl | CM | 1 |
Cc1cc(S(=O)(=O)Nc2nc3cc(-c4ccc(Cl)cc4)sc3c(=O)n2N)c(S)cc1Cl | CI | 0 |
Cc1cc(S(=O)(=O)Nc2nc3ccsc3c(=O)n2N)c(S)cc1Cl | CM | 1 |
Cc1cc(S(=O)(=O)Nc2nc3cscc3c(=O)n2N)c(S)cc1Cl | CM | 1 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6ccc(B7OC(C)(C)C(C)(C)O7)cc6)c(C(=O)OCc6ccc(B7OC(C)(C)C(C)(C)O7)cc6)c5)c5cc(Cl)c(OCc6ccc(B7OC(C)(C)C(C)(C)O7)cc6)c(C(=O)OCc6ccc(B7OC(C)(C)C(C)(C)O7)cc6)c5)CCC4(C)C3CCC12C | CI | 0 |
O=C(c1ccccc1)N1CCN(C(=S)N(C(=O)c2ccccc2)c2ccccc2)C1=S | CI | 0 |
O=C(c1ccccc1)N1CCN(C(=S)NC2CCCCC2)C1=S | CI | 0 |
O=C(Nc1ccccc1)N1CCN(C(=O)Nc2ccccc2)C1=S | CI | 0 |
O=C(NC1CCCCC1)N1CCNC1=S | CI | 0 |
O=C(Nc1ccccc1)N1CCNC1=S | CM | 1 |
S=C1NCCN1C(=S)NC1CCCCC1 | CM | 1 |
S=C1NCCN1C(=S)Nc1ccccc1 | CI | 0 |
CCCCCCCCCCCCCCCCCCCCCCNc1ccn(C2CC(OP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N=[N+]=[N-])C(COP(=O)(O)OCC3CCC(n4ccc(=N)[nH]c4=O)O3)O2)c(=O)n1 | CA | 1 |
CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2CCC(COP(=O)(O)OCC3OC(n4ccc(NC(=O)CCCCCCCCCCCCCCC)nc4=O)CC3OP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N=[N+]=[N-])O2)c(=O)n1 | CA | 1 |
CCCCCCCCCCCCCCCCCCOC(COP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | CA | 1 |
Cc1cn(C2CC(OP(=O)(O)OCC3CCC(n4ccc(=N)[nH]c4=O)O3)C(CO)O2)c(=O)[nH]c1=O | CA | 1 |
S=C(NCc1ccccc1-c1ccccc1)Nc1ccc(Br)cn1 | CI | 0 |
S=C(Nc1cccc(-c2ccccc2)c1)Nc1ccc(Br)cn1 | CI | 0 |
S=C(Nc1ccc(Br)cn1)Nc1ccccc1-c1ccccc1 | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6ccccc6B6OC(C)(C)C(C)(C)O6)c(C(=O)OCc6ccccc6B6OC(C)(C)C(C)(C)O6)c5)c5cc(Cl)c(OCc6ccccc6B6OC(C)(C)C(C)(C)O6)c(C(=O)OCc6ccccc6B6OC(C)(C)C(C)(C)O6)c5)CCC4(C)C3CCC12C | CI | 0 |
COc1c(Cl)cc(Cc2cc(C(=CCCC3CCC4(C)C(CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)c3cc(Cc4cc(Cl)c(OC)c(C(=O)O)c4)c(OC)c(C(=O)O)c3)cc(C(=O)O)c2OC)cc1C(=O)O.[NaH] | CM | 1 |
CCCCC1C(OCOc2ccccc2)COC(=O)N1C(C)c1ccccc1 | CI | 0 |
CC(C)c1ccccc1SCc1cc(=O)cc(CSc2ccccc2C(C)C)o1 | CI | 0 |
Cc1cn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2I)c(=O)[nH]c1=O | CI | 0 |
N=c1ccn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2I)c(=O)[nH]1 | CI | 0 |
COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)OC1(Oc2c(O)c4c(c(O)c2C1OC1CC(OC)C(O)C(C)O1)C(=O)C=C(OC)C4=O)C(O)C3 | CI | 0 |
O=C(C=Cc1ccco1)c1cccc(C(=O)C=Cc2ccco2)n1 | CI | 0 |
O=C(C=Cc1cccs1)c1cccc(C(=O)C=Cc2cccs2)n1 | CI | 0 |
COc1ccc(C=CC(=O)c2cccc(C(=O)C=Cc3ccc(OC)c(OC)c3)n2)cc1OC | CI | 0 |
O=c1c2ccccc2nc2sc(N=CC=Cc3ccccc3)nn12 | CI | 0 |
Nn1c(Sc2nc3ccccc3c(=O)n2N)nc2ccccc2c1=O | CI | 0 |
CC(CC=O)Nc1nn2c(=O)c3ccccc3nc2s1 | CI | 0 |
N=c1[nH]n2c(=O)c3ccccc3nc2s1 | CI | 0 |
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