smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCOC(CC(O)C1COC(=S)S1)OCC | 1 |
CCOC(CC(O[Si](C)(C)C(C)(C)C)C1COC(=S)S1)OCC | 0 |
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCC | 0 |
CC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C)C(Cc1ccccc1)C(=O)N(C)C(C(=O)OCc1ccccc1)C(C)C | 0 |
CC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C)C(Cc1ccccc1)C(=O)N(C)C(C(=O)O)C(C)C | 0 |
CC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C)C(Cc1ccccc1)C(=O)N(C)C(C(=O)N(C)C(C(=O)OCc1ccccc1)C(C)C)C(C)C | 0 |
CC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C)C(Cc1ccccc1)C(=O)N(C)C(C(=O)N(C)C(C(=O)O)C(C)C)C(C)C | 0 |
CC(C)C(C(=O)N(C)C(Cc1ccccc1)C(=O)N(C)C(C(=O)N(C)C(C(=O)N1CCCC1C(=O)OC(C)(C)C)C(C)C)C(C)C)N(C)C | 1 |
CC1(C)SC(c2ccccc2C(=O)O)NC1CC(=O)O | 0 |
CCCC(=O)NC(Cc1cc(I)c(O)c(I)c1)C(=O)NCCCNCCCCNCCCNC(=O)C(N)CCCNC(=N)N.O=C(O)C(F)(F)F | 0 |
CCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCNCCCCNCCCNC(=O)C(N)CCCNC(=N)N.O=C(O)C(F)(F)F | 0 |
C#CC1(O)CCC2C3CCc4cc(Oc5nc(F)nc(-c6c7cc8ccccc8cc7c7n6CCS7)n5)ccc4C3CCC21C | 0 |
C#CC1(O)CCC2C3CCc4cc(Oc5nc(F)nc(-n6c(C)nc7cc8ccccc8cc76)n5)ccc4C3CCC21C | 0 |
CCCCCC=C(c1ccc(OC)c(S(=O)(=O)N(C)C)c1)c1ccc(OC)c(S(=O)(=O)N(C)C)c1 | 0 |
COc1ccc(C(=O)c2ccc(OC)c(S(=O)(=O)N(C)C=O)c2)cc1S(=O)(=O)N(C)C=O | 0 |
CCSc1nnc(-c2ccccc2)nc1Cc1ccc(OC)cc1 | 0 |
Cc1nc2nnc(C)n2c2c1C(=O)Nc1ccccc1N2 | 0 |
Cc1nc2nnnn2c2c1C(=O)Nc1ccccc1N2 | 0 |
Cc1ccc(C=NNC2c3cc(Cl)ccc3Nc3nc(O)nc(C)c32)cc1 | 0 |
Cc1nc(O)nc2c1C(NCCCN(C)C)c1cc(Cl)ccc1N2 | 0 |
CC(=O)NC(CS)C(=O)[OH+][Pt-2](N)(N)[OH+]C(=O)C(CS)NC(C)=O | 0 |
CC(=O)OC1CC2(C)OC(Cc3ccccc32)O1 | 0 |
CC12CC(=O)OC(Cc3ccccc31)O2 | 0 |
CC(=O)OC1CC2OC(Cc3ccccc32)O1 | 0 |
CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)c2ccccc2oc1=O | 0 |
C=CC1(C)CCC(C(C)C(=O)C(C=C(C)C)OC(C)=O)C12C(=O)Oc1ccccc1C2=O | 0 |
C=C1CCC2C(C)(C)C(O)CCC2(C)C1COc1ccc2ccc(=O)oc2c1 | 0 |
CC1(O)CCC2C(C)(C)C(O)CCC2(C)C1COc1ccc2ccc(=O)oc2c1 | 0 |
COc1nc(N)c(NC2OCC(O)C(O)C2O)c(=O)n1C | 1 |
COc1nc(NC2OCC(O)C(O)C2O)c(NC2OCC(O)C(O)C2O)c(=O)n1C | 0 |
CCN(CC)C(=O)c1c(Cl)cc(N(CC)CC)oc1=O | 0 |
CCN(CC)C(=O)c1c(N2CCOCC2)cc(N(CC)CC)oc1=O | 0 |
CCN(CC)C(=O)Cc1[nH][nH]c(=O)c1C(=O)N(CC)CC | 0 |
CCN(CC)C(=O)Cc1c(C(=O)N(CC)CC)c(=O)nc2sccn12 | 0 |
CCN1C(=O)N(C)C(O)c2c1nc1ccccn1c2=O | 0 |
CN1C(=O)N(C)C(N2CCCC2)c2c1nc1ccccn1c2=O | 0 |
CSc1nnc2n1-c1ccccc1SCC2 | 0 |
c1ccc(C2=NN(c3ccccc3)C3(S2)SC(c2ccccc2)(c2ccccc2)c2ccccc23)cc1 | 0 |
CC(=O)C1=NN(c2ccccc2)C2(S1)SC(c1ccccc1)(c1ccccc1)c1ccccc12 | 0 |
CC1(C)CC(=O)C2=C(C1)SC(=C1SC3=C(S1)C(=O)CC(C)(C)C3)S2 | 0 |
Cc1cc2oc(=O)[nH]c(=S)c2c(C)c1C | 0 |
Nc1ccccc1C(=O)C(Br)C(Br)c1ccc2c(c1)OCO2 | 0 |
O=C(CC(CC(=O)Oc1c(Br)cc(Br)cc1C(=O)O)C(=O)Oc1c(Br)cc(Br)cc1C(=O)O)Oc1c(Br)cc(Br)cc1C(=O)O | 0 |
NC(CCCC(N)P(=O)(O)c1ccccc1)P(=O)(O)c1ccccc1 | 0 |
O=c1oc2cc(O)ccc2c2[nH]c3cc(O)ccc3c12 | 0 |
NC(=O)c1ccc2cc(O)c(O)cc2c1 | 0 |
Cl.NC(=O)c1cnc2cc(O)c(O)cc2c1 | 0 |
Cl.NC(=O)c1cc2cc(O)c(O)cc2cn1 | 0 |
Cl.NC(=O)c1cc2ccc(O)c(O)c2cn1 | 0 |
COC(=O)c1cc2ccc(O)c(O)c2cn1.Cl | 0 |
Cl.O=C(O)c1cc2ccc(O)c(O)c2cn1 | 0 |
COC(=O)c1cc2ccc(OC(C)=O)c(OC(C)=O)c2cn1 | 0 |
Cl.O=C(Nc1ccccc1)c1cc2cc(O)c(O)cc2cn1 | 0 |
Cl.O=C(Nc1ccccc1)c1cc2ccc(O)c(O)c2cn1 | 0 |
Cl.O=C(NCCc1ccccc1)c1cc2ccc(O)c(O)c2cn1 | 0 |
O=C(O)c1cc(C=Cc2cc(O)ccc2O)ccc1O | 0 |
O=C(O)c1cc(N=Cc2cc(O)ccc2O)ccc1O | 0 |
O=C(O)c1cc(CCc2cc(O)ccc2O)ccc1O | 0 |
OCC1CC(F)C(n2cnc3c(Br)ncnc32)O1 | 0 |
OCC1CC(F)C(n2cnc3c(I)ncnc32)O1 | 0 |
CN(C)c1ncnc2c1ncn2C1OC(CO)CC1F | 1 |
CCNc1ncnc2c1ncn2C1OC(CO)CC1F | 0 |
OCC1CC(F)C(n2cnc3c(NO)ncnc32)O1 | 0 |
CONc1ncnc2c1ncn2C1OC(CO)CC1F | 0 |
OCC1CC(F)C(n2cnc3c(NOCc4ccccc4)ncnc32)O1 | 0 |
C[N+]1(C)CCCC1C(=O)[O-] | 0 |
C[N+]1(C)CC(O)CC1C(=O)[O-] | 0 |
C=C(C)C1CC=C(C)CCCC2(CCC3=C(CC(C(=C)C)CC=C(C)CCC3)O2)C(=O)C1 | 0 |
C=CC(=O)c1ccc2c(c1)OCCOCCOCCOCCOCCO2 | 0 |
CC(=O)OC12CCCCC1C1(O)C(O)CCCCC21 | 0 |
CC(=O)OC12CCCCCC1C1(O)C(O)CCCCC21 | 0 |
O=C(O)OC12CCCCCC1C(=O)C1CCCCC12 | 0 |
O=C1C2=C(CCCCC2)C2CCCCC12O | 0 |
CC(=O)OC12CCCCCCC1C1(O)C(O)CCCC21 | 0 |
CC(=O)OC12CCCCCC1C1(O)C(O)CCCC21 | 0 |
O=C1CCCCCC=C2CCC(Sc3ccccc3)C12 | 0 |
O=C1CCCCCCC2=C1C(Sc1ccccc1)CC2 | 0 |
CC(=O)OC12CCCC1C1(O)C(O)CCCC21 | 0 |
OC12CCC3(OC4CCCCO4)c4ccccc4C3C1c1ccccc12 | 0 |
OC12CCC3(O)c4ccccc4C3C1c1ccccc12 | 0 |
COc1ccc2c(c1OC)C(=O)C2 | 0 |
OC12c3ccccc3C1CCCCC2N1CCCC1 | 0 |
OC12c3ccccc3C1CCCCC2N1CCOCC1 | 0 |
NC1CCC2(O)c3ccccc3C2C1 | 0 |
CCCC(=O)Nc1ccc(O)c2c1C1CCCCCC21 | 0 |
OC12c3ccccc3C1CCCC2N1CCOCC1 | 0 |
CC(C)NC1CCCCC2c3ccccc3C12O | 0 |
CC(=O)OC12C(=NO)CCCCCC1c1ccccc12 | 0 |
CCN(CC)c1cccc2c1C(=NO)CCCC2 | 0 |
Cl.OC12CCCCCC1(N1CCOCC1)c1ccccc12 | 0 |
c1ccc2c(c1)C1CCCCCC21N1CCOCC1 | 0 |
CC(C)(C)C(=O)OC12C(=NO)CCCCCC1c1ccccc12 | 0 |
COc1cccc2c1C1OC(=O)NC1CCCCC2 | 0 |
COc1cc(CCCC(O)COc2cccc3c2C2(O)CCCCCC32)cc(OC)c1.O=C(O)C(=O)O | 0 |
CC(C)NC1CCCCC2c3cc(F)ccc3C12O.Cl | 1 |
OC12c3ccccc3C1(N1CCOCC1)CCCCC21OCCCO1 | 1 |
O=C1c2ccccc2CCCCCCCCCCC12OCCCO2 | 0 |
CCN(CC)c1ccc(Cl)c2c1C(O)(C(C)C)C2(C)C | 0 |
CCN(CC)c1cccc2c1C1(O)CCC3(CC21)OCCCCO3 | 0 |
CC(=O)OC1c2ccccc2CCCCCCC12OCCO2 | 0 |
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