smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1ccc(C23OCN(c4ccccc4)C2(c2ccc(OC)cc2)c2ccccc2N3C)cc1 | 0 |
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O | 0 |
C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OCC1CCC(n2ccc(=N)[nH]c2=O)O1 | 1 |
O=c1n(-c2ccccc2)c(=O)n2n1C1CC3c4ccccc4C1C2C31CC1 | 0 |
O=C1CN2C=CC=CC2=NN1 | 0 |
Cl.O=C1CN2Cc3cc(N4CCOCC4)ccc3NC2=N1 | 0 |
CN(C)CCSc1cc(-c2ccccc2)c2ccccc2n1.Cl | 0 |
O=C1c2ccccc2SCC2CCCN12 | 0 |
C=C1C(OC(=O)C(C)C)C(O)C(=O)C(C)(C)C=CC(C)C(=O)C2(O)CC(C)C(OC(=O)CC)C2C1OC(=O)c1ccccc1 | 0 |
COc1ccc(C(OCC2OC(N3CN4C(=NC3=O)N(C(=O)C(C)C)C(OC(=O)C(C)C)C4OC(=O)C(C)C)CC2OP(OC)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 | 0 |
NC1CN(C(COCc2ccccc2)c2ccc(OCc3ccccc3)cc2)C1=O | 0 |
COP(=O)(CCC1OCCO1)OC | 0 |
CC(=O)N(c1ccccc1)[Si](C)(C)C | 0 |
CCOC(=O)CC(C)(O)C1CCCN1 | 0 |
COC(=O)C1CCCN1 | 0 |
COP(=O)(CC(=O)CCCCCOC1CCCCO1)OC | 0 |
CCCCCC1CCCC2C1CCC(CCCCCO)N2C(=O)OCC(Cl)(Cl)Cl | 0 |
CCCCCC1CCCC2C1CCC(CCCCCI)N2C(=O)OCC(Cl)(Cl)Cl | 0 |
CCCCCC1CC=CC(NC(=O)OCc2ccccc2)C1C=CC(=O)CCCCCOC(=O)c1ccc(Br)cc1 | 0 |
O=[PH](O)c1cc2ccccc2c2ccccc12.[NaH] | 0 |
COC1CCC(=O)N1CCC=C(Br)[Si](C)(C)C | 0 |
C[Si](C)(C=C(Br)CCOC1CCCCO1)c1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)OCCC(=C[Si](C)(C)C)c2ccccc2)cc1 | 0 |
C[Si](C)(C)C=CCN1C(=O)CCC1O | 0 |
CCCN1CCC=C([Si](C)(C)C)C1 | 0 |
CC=C(CCCCN1C(=O)CCC1O)[Si](C)(C)C | 0 |
C=CCCCN1C(=O)CCCC1=O | 0 |
C[Si](C)(C)C(Br)=CCCN1C(=O)CCC1=O | 0 |
C=CCCCN1C(=O)CCC1=O | 0 |
C[Si](C)(C)C(Br)=CCCN1C(=O)CCC1O | 0 |
CC=C(CCO)[Si](C)(C)C | 0 |
CCCCCCC1C=CCCN1 | 0 |
CC=C(CCCCOC1CCCCO1)[Si](C)(C)C | 0 |
COc1ccc(NCCC=C[Si](C)(C)C)cc1 | 0 |
ClCCCCOC1CCCCO1 | 0 |
C=C(CCCCOCOCCOC)[Si](C)(C)C | 0 |
CC(=O)OCCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)(C)O | 0 |
C(=CC1CCCOC1)CCc1ccccc1 | 0 |
COCCOCOC(C)(C)C(CCOC(C)=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C | 0 |
CC1(C)OCCC1[Si](C)(C)C | 0 |
CC1(C)OC(=O)C(CC(=O)O)O1 | 0 |
C[Si](C)(C)C(I)=CCO | 0 |
C=C(CCCCOCOCCOC)c1ccccc1 | 0 |
C=CCCCCOCOCCOC | 0 |
CCC1(C(=O)OC)C=CCN2C(=O)OC(C)(C)C21 | 0 |
COc1ccc(C=O)c(NC(=O)C(C)C)c1 | 0 |
CCC12CCCN3CCC4(C(=Nc5cc(OC)ccc54)CC1)C32 | 0 |
CCN(CC)[Se]c1ccccc1 | 0 |
CC1OC(=O)N2CCCC(=C3SCCCS3)C12 | 0 |
CC1OC(=O)N(CCCC=C2SCCCS2)C1=O | 0 |
CC1OC(=O)N2CCC=CC12 | 0 |
c1ccc(NCn2cnc3ccccc32)cc1 | 0 |
C#CC(CCCC)OC(=O)NC(C)c1ccccc1 | 0 |
CC(=O)Oc1c(OC(C)=O)c(-c2ccc(O)c(O)c2)c(O)c(O)c1-c1ccc(O)cc1 | 0 |
CCCCCCC=CCCCCCCCCCc1cccc(OC)c1O | 0 |
CCCCCCC=CCCCCCCCCC(=O)c1cccc(OC)c1OC | 0 |
Cc1cn(C2CCC(CO)O2)c(=O)[nH]c1=O | 0 |
C=CC=CNC(=O)OCc1ccccc1 | 0 |
CC=C(CC)C(C#N)O[Si](C)(C)C | 0 |
CC=CC(C#N)O[Si](C)(C)C | 0 |
COC(=O)C1=CC(NC(=O)OCc2ccccc2)C(C(=O)c2ccccc2)CC1Sc1ccccc1 | 0 |
O=C(NC1C=CCC2C(=O)N(c3ccccc3)C(=O)C12)OCc1ccccc1 | 0 |
O=CC1CCC=CC1NC(=O)OCc1ccccc1 | 0 |
COC(=O)C(C=CC(=O)OC(C)(C)C)=CSc1ccccc1 | 0 |
N#CC(=CSc1ccccc1)C(=O)O | 0 |
CCOC(=O)CC(Sc1ccccc1)Sc1ccccc1 | 0 |
CCOC=C(C#N)C(=O)OC | 0 |
COC(=O)C(C#N)=CSc1ccccc1 | 0 |
N#CC(C#N)=CSc1ccccc1 | 0 |
COC(=O)C(C=O)=CSc1ccccc1 | 0 |
O=C(NC=CC=CSc1ccccc1)OCc1ccccc1 | 0 |
CCOC(=O)C(C#N)=CSc1ccccc1 | 0 |
CCCCCC1CC=CC(NC(=O)OCc2ccccc2)C1C=CCCCC1OCCO1 | 0 |
CCCCCC1CCCC2C1CCC(CCC=CC(=O)OC)N2C(=O)OC(C)C(Cl)(Cl)Cl | 0 |
CCCCCC1CC=CC(NC(=O)OCc2ccccc2)C1C=CC(=O)OCCCC1OCCO1 | 0 |
CCCCCC1CCCC2NC(CCCCC3OCCO3)CCC12 | 0 |
CCCCCC1CCCC2N=C(CCCCC3OCCO3)CCC12 | 0 |
CC=C(CCC1NCCC2c3ccccc3NC12)[Si](C)(C)C | 0 |
CC=C(CCC1NCCc2c1[nH]c1ccccc21)[Si](C)(C)C | 0 |
O=C1CCCC(=O)N1CCc1c[nH]c2ccccc12 | 0 |
CC(=O)C1CCN(Cc2ccccc2)C1 | 0 |
CC(=O)C1CCN(c2ccccc2)C1 | 0 |
CNC(C)C#N | 0 |
CC(C#N)NCc1ccccc1 | 0 |
CC(=O)CNC(=O)OC(C)(C)C | 0 |
O=S(=O)(c1ccccc1)N1C2CCCC21 | 0 |
C[Si](C)(C)OC1CCCC1N | 0 |
O=C(NC1CCCC1OC(=O)c1ccccc1)c1ccccc1 | 0 |
O=C(NC1CCCC1=O)c1ccccc1 | 0 |
CC(C)(C)OC(=O)NC1CCCC1O | 0 |
CC(C)(C)OC(=O)NC1CCCC1=O | 0 |
O=S(=O)(NC1CCCC1O)c1ccccc1 | 0 |
COC(OC)c1cc2c(cc1C=O)OCO2 | 0 |
COC=Cc1cc2c(cc1C(OC)OC)OCO2 | 0 |
COC(C(O)c1ccc2c(c1)OCO2)P(=O)(c1ccccc1)c1ccccc1 | 0 |
C[Si](C)(C)OC1CCCC1NCC#N | 0 |
COC(OC)c1cc2c(cc1C(=O)C13CCCC1NC(=O)O3)OCO2 | 0 |
C=C(c1ccccc1)C1(O)CCC1N(CC#N)Cc1ccccc1 | 0 |
CC[Si](CC)(CC)OC(C#N)c1ccc2c(c1)OCO2 | 0 |
COC=Cc1ccc2c(c1)OCO2 | 0 |
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