smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C(O)CCC(NC(=O)c1ccc(Oc2nc3ccccc3nc2-c2ccccc2)cc1)C(=O)O | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(Oc2nc3ccc(C(F)(F)F)cc3nc2-c2ccccc2)cc1)C(=O)OCC | 0 |
O=C(O)CCC(NC(=O)c1ccc(OCc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1)C(=O)O | 0 |
COc1cc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)O)cc(OC)c1OC | 0 |
COc1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)O)cc1OC | 0 |
COc1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)O)cc1 | 0 |
O=C(O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(Cl)c(Cl)c1 | 0 |
O=C(O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(F)cc1 | 0 |
ON=CC1COC2(CCCCC2)O1 | 0 |
C=CCC(NCc1ccccc1)C(OCc1ccccc1)C1COC(C)(C)O1 | 0 |
OCC(O)C(OCc1ccccc1)C(NCc1ccccc1)c1cccs1 | 0 |
CC(=O)OCC(=O)OCC(OCc1ccccc1)C1C(OC(C)=O)C(=O)N1Cc1ccccc1 | 0 |
CC(c1ccccc1)N1C(=O)C(OCc2ccccc2)C1C(COC(=O)COCc1ccccc1)OCc1ccccc1 | 0 |
CC(c1ccccc1)N1C(=O)C(O)C1C(CO)OCc1ccccc1 | 0 |
CCOP(=O)(OCC)C1CC(O)C(=O)N1 | 0 |
CCOP(=O)(OCC)C1CC(O)CN1OC(=O)C(C)(C)C | 0 |
C=CC1OC(=O)OC1CO | 0 |
CC1(C)OCC(C(O)C2OC(C)(C)OC2C=O)O1 | 0 |
CCOC(=O)C1OC(c2ccccc2)OC1C(=O)OCC | 0 |
CC1(C)OCC(C(C=O)OCc2ccccc2)O1 | 0 |
CCC(C)C(NCc1ccccc1)C(OCc1ccccc1)C1COC(C)(C)O1 | 0 |
CC1C(OCc2ccccc2)COC(=O)N1Cc1ccccc1 | 0 |
CC(C)CC1C(OCc2ccccc2)COS(=O)N1Cc1ccccc1 | 0 |
CC(C)CC1C(OCc2ccccc2)COS(=O)(=O)N1Cc1ccccc1 | 0 |
CC(C)CC1C(OCc2ccccc2)COS(=O)(=O)N1C(C)c1ccccc1 | 0 |
CCOC(OCC)C(N)C(O)C(O)C1COC(C)(C)O1 | 0 |
O=C1C(=Cc2cccs2)NC(=S)N1CN1CCCC(CO)C1 | 0 |
O=C1C(=Cc2ccccc2)NC(=S)N1CN1CCOCC1 | 0 |
COc1ccc(C=C2NC(=S)N(CN3CCOCC3)C2=O)cc1 | 0 |
Cc1ccc(C=C2NC(=S)N(CN3CCOCC3)C2=O)cc1 | 0 |
O=C1C(=Cc2ccc(Cl)cc2)NC(=S)N1CN1CCOCC1 | 0 |
O=C1C(=Cc2cccs2)NC(=S)N1CN1CCOCC1 | 0 |
O=C1C(=Cc2ccco2)NC(=S)N1CN1CCOCC1 | 0 |
O=C1C(=Cc2ccccc2)NC(=S)N1CN1CCCCC1 | 0 |
COc1ccc(C=C2NC(=S)N(CN3CCCCC3)C2=O)cc1 | 0 |
Cc1ccc(C=C2NC(=S)N(CN3CCCCC3)C2=O)cc1 | 0 |
O=C1C(=Cc2ccc(Cl)cc2)NC(=S)N1CN1CCCCC1 | 0 |
O=C1C(=Cc2cccs2)NC(=S)N1CN1CCCCC1 | 0 |
O=C1C(=Cc2ccco2)NC(=S)N1CN1CCCCC1 | 0 |
O=C1C(=Cc2ccc(O)cc2)NC(=S)N1CN1CCCCC1 | 0 |
CSC1=NC(=Cc2ccccc2)C(=O)N1CN1CCOCC1 | 0 |
COc1ccc(C=C2N=C(SC)N(CN3CCOCC3)C2=O)cc1 | 0 |
CSC1=NC(=Cc2ccc(C)cc2)C(=O)N1CN1CCOCC1 | 0 |
CSC1=NC(=Cc2ccc(Cl)cc2)C(=O)N1CN1CCOCC1 | 0 |
CSC1=NC(=Cc2cccs2)C(=O)N1CN1CCOCC1 | 0 |
CSC1=NC(=Cc2ccco2)C(=O)N1CN1CCOCC1 | 0 |
CSC1=NC(=Cc2ccccc2)C(=O)N1CN1CCCCC1 | 0 |
COc1ccc(C=C2N=C(SC)N(CN3CCCCC3)C2=O)cc1 | 0 |
CSC1=NC(=Cc2ccc(C)cc2)C(=O)N1CN1CCCCC1 | 0 |
CSC1=NC(=Cc2ccc(Cl)cc2)C(=O)N1CN1CCCCC1 | 0 |
CSC1=NC(=Cc2cccs2)C(=O)N1CN1CCCCC1 | 0 |
CSC1=NC(=Cc2ccco2)C(=O)N1CN1CCCCC1 | 0 |
Cc1cn(C2CC(NO)C(CO)O2)c(=O)[nH]c1=O | 1 |
Cc1cn(C2CC(=NO)C(CO)O2)c(=O)[nH]c1=O | 1 |
Cc1cn(C(CCO)CCO)c(=O)[nH]c1=O | 0 |
Cc1cn(C2CC(N(O)C(N)=O)C(CO)O2)c(=O)[nH]c1=O | 0 |
Cc1cn(C2CC([Se]c3ccccc3)C(CO)O2)c(=O)[nH]c1=O | 0 |
C=CC1(O)CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | 0 |
COC(=O)C=C1C(CO)OC(n2ccc(=O)[nH]c2=O)C1O | 0 |
CCCC1OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2N1O | 1 |
Cc1c(Cc2ccccc2)n(C(C)OCCO)c(=O)[nH]c1=O | 0 |
CCOC(=O)CCC1(C)OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2N1O | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCCC(c5ccc(O)c(C(=O)O)c5)c5ccc(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.[NaH] | 1 |
CN(C)CCNS(=O)(=O)c1ccc(N)cc1 | 0 |
C=C(CBr)CCCOCc1ccccc1 | 0 |
N#CC(O)CCOCc1ccccc1 | 0 |
CCCCCCCSCC(O)COC(c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
c1ccc(C2OCC(OC3CCCCO3)CO2)cc1 | 0 |
CCCCCCCCCCCCCCCCOCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[PH](=S)OC | 0 |
COc1ccc(C2CC(c3c(C)nn(-c4ccccc4)c3-c3ccc(C)cc3O)=NN2c2ccccc2)cc1 | 0 |
COC(=O)c1cc2c(o1)Sc1ccccc1NC2=O | 0 |
COC(=O)c1cc2c(=NO)c3ccccc3sc2o1 | 0 |
CCCCn1c(C)c(C(=O)OCC)c2cc(OCc3ccc(C(=O)Nn4c(C)ccc4C)cc3)c(Br)cc21 | 0 |
Oc1ccc(O)c(CNc2ccc(C(O)C(F)(F)F)cc2)c1 | 0 |
c1ccc2c(c1)CCc1c-2n(CCN2CCCCC2)c2ccccc12 | 0 |
c1ccc2c(c1)CCc1c-2n(CCN2CCOCC2)c2ccccc12 | 0 |
CN(C)CCn1c2c(c3ccccc31)CCc1ccccc1-2 | 0 |
COc1ccc2c(c1)-c1[nH]c3ccccc3c1CC2 | 0 |
COc1ccc2c(c1)-c1c(c3ccccc3n1CCN1CCCCC1)CC2 | 0 |
COc1ccc2c(c1)-c1c(c3ccccc3n1CCN1CCOCC1)CC2 | 0 |
COc1ccc2[nH]c3c(c2c1)CCc1ccccc1-3 | 0 |
COc1ccc2c(c1)c1c(n2CCN2CCCCC2)-c2ccccc2CC1 | 0 |
COc1ccc2c(c1)c1c(n2CCN(C)C)-c2ccccc2CC1 | 0 |
COc1ccc2c(c1)-c1[nH]c3ccc(OC)cc3c1CC2 | 0 |
COc1ccc2c(c1)-c1c(c3cc(OC)ccc3n1CCCN(C)C)CC2 | 0 |
COc1ccc2c(c1)CCc1c-2[nH]c2ccc(OC)cc12 | 0 |
COc1ccc2c(c1)CCc1c-2n(CCN2CCCCC2)c2ccc(OC)cc12 | 0 |
COc1ccc2c(c1)CCc1c-2n(CCN(C)C)c2ccc(OC)cc12 | 0 |
COc1ccc2[nH]c3c(c2c1)CCc1c(OC)cccc1-3 | 0 |
COc1ccc2c(c1)c1c(n2CCN2CCCCC2)-c2cccc(OC)c2CC1 | 0 |
COc1ccc2c(c1)c1c(n2CCN(C)C)-c2cccc(OC)c2CC1 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCC(c5ccccc5)CC4C3C2=O)cc1 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccc(OC)cc5c4C4CCC(c5ccccc5)CC4C3C2=O)cc1 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccc(OCc6ccccc6)cc5c4C4CCC(c5ccccc5)CC4C3C2=O)cc1 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5c(C)cccc5c4C4CCC(c5ccccc5)CC4C3C2=O)cc1 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccc(F)cc5c4C4CCC(c5ccccc5)CC4C3C2=O)cc1 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCC(C(C)C)CC4C3C2=O)cc1 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccc(OC)cc5c4C4CCC(C(C)C)CC4C3C2=O)cc1 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccc(OCc6ccccc6)cc5c4C4CCC(C(C)C)CC4C3C2=O)cc1 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccc(C)cc5c4C4CCC(C(C)C)CC4C3C2=O)cc1 | 0 |
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