smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1ccc(N2C(=O)C3c4[nH]c5ccc(C)cc5c4C4CCC(c5ccccc5)CC4C3C2=O)cc1 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5c(C)cccc5c4C4CCC(C(C)C)CC4C3C2=O)cc1 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5cccc(Cl)c5c4C4CCC(C(C)(C)C)CC4C3C2=O)cc1 | 0 |
C#CCOC(=O)c1ccccc1OC(C)=O | 0 |
C#CCOC(=O)C(C)c1ccc2cc(OC)ccc2c1 | 0 |
C#CCOC(=O)c1ccccc1O | 0 |
CC#CCOC(=O)c1ccccc1OC(C)=O | 0 |
C#CCCOC(=O)c1ccccc1OC(C)=O | 0 |
C#CCOC(=O)c1ccc(OC(C)=O)cc1 | 0 |
C#CCCOC(=O)CC1=C(C)C(=Cc2ccc(S(C)=O)cc2)c2ccc(F)cc21 | 0 |
C#CCN1C(=O)c2ccccc2S1(=O)=O | 0 |
CSc1ncc2c(C#N)c3[nH]c4ccccc4n3c(=O)c2n1 | 0 |
O=C1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C=C1OC(=O)c1ccccc1 | 0 |
O=C(OCC(OC(=O)c1ccccc1)C1CC(C(O)C2CCCCC2)C(=O)O1)c1ccccc1 | 0 |
COC1OC(C(=O)c2ccccc2)C2OC(C)(C)OC12 | 0 |
c1ccc(COC2C3COC(O3)C(OCc3ccccc3)C2OCc2ccccc2)cc1 | 0 |
CC1(C)OC2OC(C(=O)c3ccccc3)C3OC(C)(C)OC3C2O1 | 0 |
CC12CCCC(OC(=O)c3ccc(Br)cc3)C(C1)C(=O)CC2 | 0 |
CC1(C)OC2C(COCc3ccccc3)C3CC(=O)OC3C2O1 | 0 |
CC1(C)OCC(CC(O)COCc2ccccc2)O1 | 0 |
CC12CCC(C(C(O)C3CCCCC3)C1=O)C2(C)C | 0 |
CC1(CCCCO)C=CC(S(=O)(=O)c2ccccc2)CC1 | 0 |
O=C(OCC1CC(C2(O)CCCCC2)C(=O)O1)c1ccccc1 | 0 |
CSC(=S)OC1C(CO[Si](C)(C)C(C)(C)C)OC2OC(C)(C)OC21 | 0 |
COc1ccc(OC(COCc2ccccc2)CC2COC(C)(C)O2)cc1 | 0 |
O=C1OC(CS(=O)(=O)c2ccccc2)CC1O | 0 |
O=C(OCC(OC(=O)c1ccccc1)C1CC(C2(O)CCCCC2)C(=O)O1)c1ccccc1 | 0 |
COc1ccc(OC(CO)CC2COC(C)(C)O2)cc1 | 0 |
C=C(C)C1CCC(C)C(O)(C2CC(C(COC(=O)c3ccccc3)OC(=O)c3ccccc3)OC2=O)C1 | 0 |
COC(=O)C(C1CCC(OCc2ccccc2)C1(O)COCc1ccccc1)C(C)(O)CCc1ccccc1 | 0 |
CC1(C)OC2OC(COC(=O)c3ccc(C#N)cc3)C3OC(C)(C)OC3C2O1 | 0 |
CC1(C)OCC(C2OC(OC(=O)c3ccc([N+](=O)[O-])cc3)C3OC(C)(C)OC23)O1 | 0 |
CC1(C)OCC(C2OC(OC(=O)c3ccc(C(F)(F)F)cc3)C3OC(C)(C)OC23)O1 | 0 |
CC12CC(=O)C3C(C(=O)C1)C32C | 0 |
COC(=O)C1=C(C(=O)OC)C2CCC1CC2=O | 0 |
CCOC(=O)C12C3CCC1C2C(=O)C3 | 0 |
COC(=O)C12C(=O)CC3CCC1C32C(=O)OC | 0 |
CCOC(=O)C1C2CCC1CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2 | 0 |
O=CC12C3CCC1C2C(=O)C3 | 0 |
OCC1C2CCC3(OCCO3)C12 | 0 |
C=CCOCC1C2CCC3(OCCO3)C21 | 0 |
COC(=O)C=CCOCC1C2CCC(=O)C21 | 0 |
COC1OC(C(=O)O)C2OC(C)(C)OC12 | 0 |
COC(=O)C12CCCC(=O)C1C1CCCCC12 | 0 |
N#CC12CCCC(=O)C1C1CCCC12 | 0 |
COC(=O)C12CCCC(=O)C1C1CCCC12 | 0 |
CCC(=O)C(C(C)C=CCCSc1ccccc1)C(O)CCCCCC(=O)OC | 0 |
CCCCC(C)(CC=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1C(O)CCCCCC(=O)OC)O[Si](C)(C)C | 0 |
CC(C)[Si](OCCC=CC1CCC(=O)C1C(O)C1CCCCC1)(C(C)C)C(C)C | 0 |
CC1(C=CCCSc2ccccc2)CC(=O)C2CC1C2(C)C | 0 |
CCCCCC(C=CC1CCC(=O)C1CC#C[Si](C)(C)C)OCc1ccccc1 | 0 |
CCCCCC(C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1C(O)CCCCCC(=O)OC)OCOCCOC | 0 |
CCCCCC(O)C1C(=O)CC(O[Si](C)(C)C(C)(C)C)C1C=CCCOCc1ccccc1 | 0 |
CCCCCC(C=CC1CCC(=O)C1)OCOCCOC | 0 |
CC(C)C1CCC(=O)CC1CCCCC1CC(=O)CC1O[Si](C)(C)C(C)(C)C | 0 |
CCCCCC(C=CC1CC(=O)CC1O[Si](C)(C)C(C)(C)C)OCOCCOC | 0 |
Fc1ccc(C=C2COCC3=C2NC(=S)NC3c2ccc(F)cc2)cc1 | 0 |
S=C1NC2=C(COCC2=Cc2cccc(Cl)c2)C(c2cccc(Cl)c2)N1 | 0 |
S=C1NC2=C(COCC2=Cc2ccccc2Cl)C(c2ccccc2Cl)N1 | 0 |
O=C1CSC2=NC3=C(COCC3=Cc3ccc(F)cc3)C(c3ccc(F)cc3)N12 | 0 |
O=C1CSC2=NC3=C(COCC3=Cc3ccc(Br)cc3)C(c3ccc(Br)cc3)N12 | 0 |
Nc1nc2c(c(-c3ccc(F)cc3)n1)COCC2=Cc1ccc(F)cc1 | 0 |
Nc1nc2c(c(-c3cccc(Cl)c3)n1)COCC2=Cc1cccc(Cl)c1 | 0 |
Nc1nc2c(c(-c3ccccc3Cl)n1)COCC2=Cc1ccccc1Cl | 0 |
Oc1nc2c(c(-c3ccc(F)cc3)n1)COCC2=Cc1ccc(F)cc1 | 0 |
Oc1nc2c(c(-c3ccc(Br)cc3)n1)COCC2=Cc1ccc(Br)cc1 | 0 |
Oc1nc2c(c(-c3cccc(Cl)c3)n1)COCC2=Cc1cccc(Cl)c1 | 0 |
Oc1nc2c(c(-c3ccccc3Cl)n1)COCC2=Cc1ccccc1Cl | 0 |
O=C1c2scnc2-c2nccc3c2c1nc1ccccc13 | 0 |
COC(=O)c1ccc2cc(O)ccc2c1 | 0 |
COC(=O)c1ccc2cc(O)c(O)cc2c1 | 0 |
O=C(O)c1ccc2c(O)c(O)ccc2c1 | 0 |
O=C(NCCCNC(=O)c1ccc2c(O)c(O)ccc2c1)c1ccc2c(O)c(O)ccc2c1 | 0 |
O=C(CCc1ccc(O)cc1)NCCCNC(=O)CCc1ccc(O)cc1 | 0 |
O=C(CCc1cccc(O)c1)NCCCNC(=O)CCc1cccc(O)c1 | 0 |
O=C(CCc1cc(O)cc(O)c1)NCCCNC(=O)CCc1cc(O)cc(O)c1 | 0 |
CC(=O)c1cc(S(=O)(=O)c2ccc(O)c(C(C)=O)c2)ccc1O | 0 |
O=C(O)c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1 | 0 |
O=C(c1ccccc1)c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1 | 0 |
O=C(c1ccccc1)c1ccc(COc2ccc(C(c3c(O)c4ccccc4oc3=O)c3c(O)c4ccccc4oc3=O)cc2)cc1 | 0 |
O=C(c1ccc(O)c([N+](=O)[O-])c1)c1ccc(O)c([N+](=O)[O-])c1 | 0 |
O=C(NCC(O)COc1ccccc1)c1ccccc1O | 0 |
O=C1OC(=O)c2cc(S(=O)(=O)c3ccc4c(c3)C(=O)OC4=O)ccc21 | 0 |
COc1ccc2cc(C(=O)NCCCNC(=O)c3ccc4c(OC)c(OC)ccc4c3)ccc2c1OC | 0 |
NCCCCC(NC(=O)C(CS)NC(=O)C(N)Cc1c[nH]cn1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O | 0 |
NCCCCC(NC(=O)C(CO)NC(=O)C(N)Cc1c[nH]cn1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O | 0 |
NCCCCC1NC(=O)C(CO)NC(=O)C(Cc2c[nH]cn2)NC(=O)CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC1=O | 0 |
O=C(O)c1cc(S(=O)(=O)Nc2cc(Cc3cc(NS(=O)(=O)c4ccc(O)c(C(=O)O)c4)c(O)c(C(=O)O)c3)cc(C(=O)O)c2O)ccc1O.[NaH] | 0 |
NC(CSSCCO)C(=O)O | 0 |
O=C(O)C1CSC(c2ccncc2)N1 | 0 |
CC(C)N(C(=O)c1ccc(NCc2cc(O)ccc2O)cc1)C(C)C | 0 |
CC(C)(C)OC(=O)NNCC(O)COc1ccccc1 | 0 |
O=C(O)c1ccc2cc(O)ccc2c1 | 0 |
CC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(C)=O)cc2)cc1 | 0 |
O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)ccc1O | 0 |
O=C(NCCCNC(=O)c1ccccc1O)c1ccccc1O | 0 |
O=C(O)c1ccc(S(=O)(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O | 0 |
CC(C)=CCc1c(O)c(CC2=C(O)C(CC=C(C)C)(C(=O)C(C)C)C(O)=C(C)C2=O)c(O)c(C(=O)C(C)C)c1O | 0 |
CC(C)CCCC(C)C1CCC2C3=CC(OS(=O)(=O)O)C4(O)CC(O)CCC4(C)C3(O)CCC21C | 0 |
Nc1cccc(C#Cc2cccc(C#Cc3cccc(N)n3)n2)n1 | 0 |
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