smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCCC(=O)OCC1=CCC2c3c(c4ccccc4n3C)CC1N2Cc1ccccc1 | 0 |
Cl.Fc1cccc2c1[nH]c1c2ncc2[nH]c3ccccc3c21 | 0 |
O=C(c1ccccc1)N1CC(=NNc2ccc(Cl)cc2)c2c([nH]c3ccccc23)C1 | 0 |
CCOC(=O)C1(C(=O)OCC)Cc2c([nH]c3ccccc23)CN1C(=O)c1ccccc1 | 0 |
COC(=O)C1=C(O)C(C(=O)OC)C2(C3CC=CC3)C(C(=O)OC)=C(O)C(C(=O)OC)C12 | 0 |
O=C1CC2CC(=O)CC2(C2CC=CC2)C1 | 0 |
[O-]c1c2c(nn1-c1ccc(Cl)cc1)c1ccccc1c[n+]2Cc1ccccc1 | 0 |
Clc1c[nH]c2cccc3nccc1c32 | 0 |
COC(=O)C1=C(c2ccccc2)C(O)(c2ccccc2)C(C(=O)OC)C1=O | 0 |
O=C1CC23CC(=O)CC2(C1)c1ccccc1C3=O | 0 |
COC(=O)C1=C2c3ccccc3-c3ccccc3C2(O)C(C(=O)OC)C1=O | 0 |
Cc1ccc2[nH]c3c(ncc4[nH]c5ccccc5c43)c2c1 | 0 |
CCOC(=O)C(C(=O)OCC)P(=S)(S)c1ccccc1.[NaH] | 0 |
O=C(O)C(C(=O)O)P(=S)(S)c1ccccc1.[NaH] | 0 |
CCOC(=O)CP(=S)(S)c1ccccc1.[NaH] | 0 |
O=C(O)CP(=S)(S)c1ccccc1.[NaH] | 0 |
CCOC(=O)C(=CC=CNCCc1c[nH]c2ccccc12)C(=O)OCC | 0 |
CCOC=CC=C(C(=O)OCC)C(=O)OCC | 0 |
CCOC(=O)C(=CCC1NCCc2c1[nH]c1ccccc21)C(=O)OCC | 0 |
CC=C(C1CC2c3[nH]c4ccccc4c3CCN2C(=O)C1C(=O)OCC)[Si](C)(C)C | 0 |
CC=C(C1CC(=O)N2CCc3c([nH]c4ccccc34)C2C1)[Si](C)(C)C | 0 |
CCOC(=O)C(=CC=CNC(Cc1c[nH]c2ccccc12)C(N)=O)C(=O)OCC | 0 |
CCOC(=O)C(=CCC1NC(C(N)=O)Cc2c1[nH]c1ccccc21)C(=O)OCC | 0 |
CCOC(=O)C(CCC1NC(C(N)=O)Cc2c1[nH]c1ccccc21)C(=O)OCC | 0 |
CCOC(=O)C(CCC1c2[nH]c3ccccc3c2CC(C#N)N1C(=O)C(F)(F)F)C(=O)OCC | 0 |
CCOC(=O)C1CCC2c3[nH]c4ccccc4c3CCN2C1=O | 0 |
CCOC(=O)C1(Sc2ccccc2)CCC2c3[nH]c4ccccc4c3CCN2C1=O | 0 |
CCOC(=O)C1=CCC2c3[nH]c4ccccc4c3CCN2C1=O | 0 |
C=C(CCCC(C)OCOCCOC)[Si](C)(C)C | 0 |
C=C(CCCC(C)OC(C)OCC)[Si](C)(C)C | 0 |
C=C(CCCCCOCOCCOC)[Si](C)(C)C | 0 |
CC=C(CCCCCOCOCCOC)[Si](C)(C)C | 0 |
C=C(CCCC(C)OC(=O)NC(C)c1cccc2ccccc12)[Si](C)(C)C | 0 |
CC1CCC=C([Si](C)(C)C)CC(C)O1 | 0 |
CC(=O)CCCC(CC(C)O)[Si](C)(C)C | 0 |
C=CC(CCC(C)O)[Si](C)(C)C | 0 |
C=CC(CCC(C)OC(CCC)OCC)[Si](C)(C)C | 0 |
COC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F | 0 |
COC(=O)CP(=O)(OC)OCC(F)(F)F | 0 |
CCCC=C(Br)[Si](C)(C)C | 0 |
CCCCC=C(CCCBr)[Si](C)(C)C | 0 |
CCCCC=C(CCCNC=O)[Si](C)(C)C | 0 |
CCCCC=C(CCCNCCCC)[Si](C)(C)C | 0 |
C=CCCN(C=O)CCCC(=CCCCC)[Si](C)(C)C | 0 |
C[Si](C)(C)C=CCCNC=O | 0 |
C=CCCNCCC=C[Si](C)(C)C | 0 |
CCCCC=C(CCCNCCc1ccccc1)[Si](C)(C)C | 0 |
C[Si](C)(C)C=CCCNCc1ccccc1 | 0 |
C=C(C)CCNCCC=C[Si](C)(C)C | 0 |
CCCCN(C=O)CCc1ccccc1 | 0 |
COC=CCCCO | 0 |
COC=CCCCNCc1ccccc1 | 0 |
COC=CCCCN(CC#N)Cc1ccccc1 | 0 |
COC=CCCCN(C1CCCCC1)C(C#N)c1ccccc1 | 0 |
CCCCN(CCCC=COC)C(C#N)c1ccccc1 | 0 |
CC1(C)NNC(=S)NC1=O | 0 |
C[Si](C)(C)c1ccc(CC2(Cc3ccc([Si](C)(C)C)cc3)CCNC2)cc1 | 0 |
O=C1CCC(c2nc3ccccc3o2)C(=O)N1 | 0 |
O=C1CCC(c2nc3cc(Cl)ccc3o2)C(=O)N1 | 0 |
C=CCN1C(=O)CC(=C2CCC(=O)N2CC=C)C1=O | 0 |
O=C1CC(=Cc2ccc(C=C3CC(=O)N(c4cccc(Br)c4)C3=O)cc2)C(=O)N1c1cccc(Br)c1 | 0 |
CN1C(=O)CC(c2cccc(C3CC(=O)N(C)C3=O)n2)C1=O | 0 |
C=CCNC(=O)C=CC(=O)O | 0 |
CC(C)(C)c1cc2ccc(C(N)=O)cc2c(O)n1 | 0 |
CC(C)(C)C1(O)Cc2ccccc2C(=O)O1 | 0 |
CC1=Nc2ccccc2S(=O)(O)=N1 | 0 |
COc1ccc2c(c1)C=C(C(C)(C)C)N=S2(=O)O | 0 |
Cc1ccc(Oc2ccc(C(=O)c3cccc(C(=O)c4ccc(Oc5ccc(C)cc5)cc4)n3)cc2)cc1 | 0 |
O=C1CCC(=O)N2CCCCN12 | 0 |
Cc1nc2ccccc2c(=O)n1-c1ccccc1F | 0 |
CC(C)(C)C(=O)C(c1ccc(-c2cscn2)cc1)c1ccc(-c2cscn2)cc1 | 0 |
OCC[N+]12CCCN1CCC2.[Br-] | 0 |
Cc1nc2ccccc2c(=O)n1-c1ccccc1I | 0 |
O=C(C=C1NC(=O)c2ccccc2N1)c1ccncc1 | 0 |
C#Cc1cccc(N2C(=O)CC(=P(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)c1 | 0 |
N#CC(c1ccccn1)c1nc2ccccc2[nH]1 | 0 |
C#Cc1ccccc1N1C(=O)C=CC1=O | 0 |
C#Cc1cccc(N2C(=O)CCC2=O)c1 | 0 |
N#CC(c1ccc(Cl)cc1)c1cccc(Cl)n1 | 0 |
N#CC(c1ccc(Cl)cc1)c1cccc(C(C#N)c2ccc(Cl)cc2)n1 | 0 |
COc1ccc(-c2ccc(CC(=O)O)cc2)cc1OC | 0 |
O=C1OC(Cc2ccccc2)(N2CCCC2=O)C1c1ccccc1 | 0 |
COc1ccc(CC2(Cc3ccc(OC)cc3)CCOC2=O)cc1 | 0 |
O=C1OCCC1(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1 | 0 |
O=C1OCCC1C(O)C1c2ccccc2-c2ccccc21 | 0 |
Nc1ccccc1C(O)=C1CCOC1=O | 0 |
CC(C)(C)C1=Cc2cc3cc(C(C)(C)C)nc(O)c3cc2S(=O)(O)=N1 | 0 |
CC(C)(C)C(=O)Cc1cc2c(cc1C(=O)O)S(=O)(O)=NC(C(C)(C)C)=C2 | 0 |
O=C1CCN2C(=O)CCN12 | 0 |
CCOC1OC(=O)C2C(c3ccccc3)=NOC12 | 0 |
CCOC1OC(=O)C2C(c3ccc(Cl)cc3)=NOC12 | 0 |
CCOC1OC(=O)C2C(c3ccc(F)cc3)=NOC12 | 0 |
CCOC1OC(=O)C2C(c3ccccc3Cl)=NOC12 | 0 |
CCOC1OC(=O)C2C(c3ccc(Cl)cc3Cl)=NOC12 | 0 |
CCOC1OC(=O)C2C(c3ccc([N+](=O)[O-])cc3)=NOC12 | 0 |
O=C1NN(c2ccccc2)C2CCCCC12 | 0 |
COC(=O)N1CC2CC=CC(C2)c2ccccc21 | 0 |
COC(=O)N1CC2CCCC(C2)c2ccccc21 | 0 |
COC(=O)N(CC1C=CCCC1)c1ccccc1I | 0 |
CC1=C(O[Si](C(C)C)(C(C)C)C(C)C)C2CC1(OS(=O)(=O)C(F)(F)F)C1C(=O)N(c3ccccc3)C(=O)C21 | 0 |
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