smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC1=NN2C=Nc3c(c(-c4ccc(Cl)cc4)cn3-c3ccc(C)cc3)C2N1 | CI | 0 |
Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(=N)n(N)cnc32)cc1 | CI | 0 |
COc1ccc2c(c1)OCC1c3cc(O)c4c(OCc5ccccc5)cccc4c3OC21 | CI | 0 |
COc1ccc2c(c1)OCC1c3cc(O)c4c(OC)cccc4c3OC21 | CI | 0 |
O=C(Nc1nc2c(O)ncnc2s1)c1ccccc1 | CI | 0 |
CCCCn1c(=O)[nH]c2c(N)ncnc21 | CI | 0 |
CC1OC(c2c(O)ccc3ccccc23)CC(N(C)C)C1O | CI | 0 |
O=C(OC1C#CCSCC#CC=C1)c1cnc2ccccc2n1 | CI | 0 |
OC1C#CCSCC#CC=C1 | CI | 0 |
CSC1=C(SC)C(=O)c2cn(C)c(=O)cc2C1=O | CI | 0 |
CC12C(=O)OC(=O)C1(C)C1C=CC2O1 | CI | 0 |
c1ccc2nc3nc4ccccc4nc3nc2c1 | CI | 0 |
Cc1ccc2c(c1-c1c(C)ccc3c1C(=O)c1ccccc1C3=O)C(=O)c1ccccc1C2=O | CI | 0 |
Cc1ccc(S(=O)(=O)O)cc1.c1ccc2[nH]c3[nH]c4[nH]c5ccccc5[nH]c4[nH]c3[nH]c2c1 | CI | 0 |
Cc1ccc(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1 | CI | 0 |
O=C1OCc2c(O)nc(O)nc21 | CI | 0 |
O=C(O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12.[NaH] | CI | 0 |
OC1NC2Nc3ccccc3NC2NC1O | CI | 0 |
c1ccc(N2CCN(c3ccccc3)C2)cc1 | CI | 0 |
CCSc1nc(N)c2c(-c3ccccc3)c3c(nc2n1)CCC3 | CI | 0 |
N#Cc1c(NC(=S)NC(=O)c2ccccc2)nc2c(c1-c1ccccc1)CCC2 | CI | 0 |
CC1(C)[SH+][Cu-2](O)NC1C(=O)[O-] | CI | 0 |
O=C(NN=C1CCCCC1)NN=C1CCCCC1 | CI | 0 |
Cl.O=C1C(CN2CCCC2)CCC1CN1CCCC1 | CI | 0 |
NC(=S)NN=C1c2ccccc2CCC1CCC1(O)CCc2ccccc2C1=O | CI | 0 |
COC(=O)c1coc(CCC(C)=Cc2ccccc2)n1 | CI | 0 |
COC(=O)C1COC(CCC(C)=Cc2ccccc2)=N1 | CI | 0 |
COC1=CC(c2ccc(Br)[nH]2)=NC1=CNCC(C)C | CI | 0 |
CCCCCCC1CC(=O)C2CCCCC23CC(Cl)CN13.CCCCCCC1CC(=O)C2CCCCC23CCC(CCl)N13 | CI | 0 |
O=C(NC=C1C(=O)Oc2ccccc2C1=O)Oc1ccccc1 | CI | 0 |
Cn1cc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cc2)c2ccccc21 | CI | 0 |
COc1cc2c(cc1OC)C1C3CCCCC3CCN1CC2.Cl | CI | 0 |
COc1cc2c(cc1OC)C1CCc3ccccc3CN1CC2 | CI | 0 |
COc1cc2c(cc1OC)C1c3ccccc3CCN1CC2 | CI | 0 |
O=C1Nc2ccccc2Cn2c1cc1oc(-c3ccccc3)cc12 | CI | 0 |
NC(=O)NN=C1c2ccccc2-n2nccc21 | CI | 0 |
OCC1CC2Cc3ccccc3N2N1 | CI | 0 |
C=CC1(C)CC(=O)C(C(C)C=O)C12C(=O)Oc1cccc(C)c1C2=O | CI | 0 |
CC(=O)OCC1=C2C(OC(=O)C(C)C)CC3(COC(C)=O)OC3C=CC3(C)OC3C2OC1=O | CI | 0 |
Cc1cccc2oc3c(c(=O)c12)CC(O)C(C)(C)O3 | CI | 0 |
CC1CCC2(C)C3(C)CCC2(OC3=O)C12CC(c1ccoc1)OC2=O | CI | 0 |
C=CC1(C)CC2CCC3(C)C(C)=CC(=O)CC3C2(C)CC1O | CI | 0 |
C=CC1C(CO)=CCC2C1CCC1C(C)(C)C(=O)CCC21C | CI | 0 |
CC(=O)NN=C(C=Cc1ccccc1)c1ccccc1OC(C)=O | CI | 0 |
c1ccc(NN=C2CC(c3ccccc3)Oc3ccccc32)cc1 | CI | 0 |
CS(=O)(=O)O.O=[N+]([O-])c1cccc2nc3ccccc3c(NCCCN3CCOCC3)c12 | CI | 0 |
CS(=O)(=O)O.O=[N+]([O-])c1cccc2nc3ccccc3c(NCCC[N+]3([O-])CCOCC3)c12 | CI | 0 |
Cc1cc(S(=O)(=O)Nc2nc(Nc3ccccc3)n[nH]2)c(SSc2cc(Cl)c(C)cc2S(=O)(=O)Nc2nc(Nc3ccccc3)n[nH]2)cc1Cl | CM | 1 |
Cc1ccc(Nc2n[nH]c(NS(=O)(=O)c3cc(C(=O)Nc4ccc(Cl)cc4)c(Cl)cc3S)n2)cc1 | CI | 0 |
Cc1cc(S(=O)(=O)Nc2nc(Nc3ccc4ccccc4c3)n[nH]2)c(S)cc1Cl | CI | 0 |
ON=C1CC2(N3CCOCC3)CCC1(Cc1ccccc1)CC2 | CI | 0 |
ON=C1CCC2CC3(Cc4ccccc4)CC1C2(N1CCOCC1)CC3=NO | CI | 0 |
CC1C2CC3(c4ccccc4)CC(C2=NO)C(=NO)C1C3=CO | CI | 0 |
ON=C1C2CC3C(=NO)C1CC(c1ccccc1)(C2)C3=NO | CI | 0 |
N#CCCC1(CCC#N)CCCCCCC(CCC#N)(CCC#N)C(O)C1O | CI | 0 |
CC1(C)CS(=O)(=O)CC(C)(C)C(=NN)C1=NN | CI | 0 |
CC1(C)CSCC(C)(C)C(=NN)C1=NN | CI | 0 |
CC1(C)CS(=O)(=O)CC(C)(C)C(=O)C1=O | CI | 0 |
C1CCCCC2(CCCCCCCCC3(CCC1)SCCS3)SCCS2 | CI | 0 |
C1CCCCC2(CCCCCCCCC3(CCC1)OCCO3)OCCO2 | CI | 0 |
C#CC1(O)CCCCCCCCC2(CCCCCCCC1)OCCO2 | CI | 0 |
OC1(c2ccccc2)CCCCCCCCC(O)(c2ccccc2)CCCCCCCC1 | CI | 0 |
COC1(OC)CCCCCCCCC(OC)(OC)CCCCCCCC1 | CI | 0 |
OC(C#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
O=C(C#CP(=O)(O)c1ccccc1)c1ccccc1 | CI | 0 |
C1CCC(NC2CCCCC2)CC1.CC1(C)OP(=O)(O)CC1=O | CI | 0 |
CC(O)(C=Cc1ccccc1)P(=O)(O)c1ccccc1 | CI | 0 |
CC1(C)OP(=O)(c2ccccc2)C=C1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | CM | 1 |
O=P1(O)C=CC2(CCCC2)O1 | CI | 0 |
CC1=CC(c2ccccc2)OP1(=O)c1ccccc1 | CI | 0 |
CCOC(=O)c1ccc(NCc2ccc3oc(=O)c(-c4ccccc4)nc3c2)cc1 | CI | 0 |
COc1ccc2cc(C(=O)Nc3ccc(O)c(C(=O)O)c3)ccc2c1OC | CI | 0 |
COc1ccc2cc(C(=O)NCCc3ccccc3)ccc2c1OC | CI | 0 |
O=C(C=Cc1ccc(O)c(O)c1)OCc1ccccc1 | CM | 1 |
CC[n+]1cnc(N)c2c(-c3ccc(Cl)cc3)cn(-c3ccc(C)cc3)c21.[I-] | CI | 0 |
Cc1cc(C)n(C(C)(C(=O)Cc2ccccc2)n2nc(C)cc2C)n1 | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CC(CCC=C(c4cc(Cl)c(O)c(C(=O)O)c4)c4cc(Cl)c(O)c(C(=O)O)c4)C4CCCCC4(C)C3CCC12C.N | CM | 1 |
O=c1[nH]c(=S)c2cncnc2n1C1OC(CO)C(O)C1O | CI | 0 |
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)c2nccnc12 | CI | 0 |
O=C1C2CCC3C(=O)C(Cl)(Cl)C3CCC2C1(Cl)Cl | CI | 0 |
CC1CCC(O)C(C)C12CC=CC2=O | CI | 0 |
C#CC1(O)CCCC2=CC3(CCC21C)SCCS3 | CI | 0 |
O=C1CC23CCC4(CC2=CCCC3O1)OCCO4 | CI | 0 |
O=C1C=C2CCCC3OC(=O)CC23CC1 | CI | 0 |
O=C1CC23CCC4(CC2CCCC3O1)OCCO4 | CI | 0 |
O=C1CCC23CC(=O)OC2CCCC3C1 | CI | 0 |
CC1(C)OC(=O)C(Cc2ccccc2)(Cc2ccccc2)C(=O)O1 | CI | 0 |
CC1(C)CC(=O)C(Cc2ccccc2)(Cc2ccccc2)C(=O)C1 | CI | 0 |
CC1(C)C(=O)C(C)(C)C(=O)C(C)(C)C1=O | CI | 0 |
CC12CCCC(=O)C1(C)CCC2=O | CI | 0 |
CC(C1CCCC1=O)C1CCCC1=O | CI | 0 |
O=C1CCC2=C(CCC2)N1CCc1ccc2c(c1)OCO2 | CI | 0 |
Cc1ccc2c(c1)P(=O)(O)c1cc(C)ccc1S2(=O)=O | CI | 0 |
Cc1ccc2c(c1)P(=O)(O)c1cc(C)ccc1S2 | CI | 0 |
O=P1(O)c2ccccc2-c2ccccc21 | CI | 0 |
O=P1(c2ccccc2)c2ccccc2-c2ccccc21 | CI | 0 |
c1ccc(P2c3ccccc3Oc3ccccc32)cc1 | CI | 0 |
O=P1(Cc2ccccc2)c2ccccc2-c2ccccc21 | CI | 0 |
[Cl-].c1ccc(C[P+]2(c3ccccc3)c3ccccc3-c3ccccc32)cc1 | CI | 0 |
O=P1(c2ccccc2)C(c2ccccc2)CCC1c1ccccc1 | CI | 0 |
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