smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=Cc1ccccc1O)NC(=O)c1ccccc1 | 0 |
O=C(Nc1ccccc1C(=O)NCc1ccccc1)C(=Cc1ccccc1)NC(=O)c1ccccc1 | 0 |
O=C(O)CC1NC(C(=Cc2ccccc2O)NC(=O)c2ccccc2)OC1=O | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(C(=O)NCCCO)c2)cc1 | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)c2nn(C)c(=O)o2)cc1 | 0 |
O=C(Nc1cccc(C(=O)NCCCO)c1)C(=Cc1ccccc1)NC(=O)c1ccccc1 | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1 | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NC(CCC(=O)O)C(=O)O)cc1 | 0 |
NNC(=O)c1ccccc1NC(=O)C(=Cc1ccccc1)NC(=O)c1ccccc1 | 0 |
NNC(=O)c1ccccc1NC(=O)C(=Cc1ccccc1O)NC(=O)c1ccccc1 | 0 |
O=C(O)CCC(NC(=O)C(=Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 | 0 |
O=C(O)CC(NC(=O)C(=Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O | 0 |
O=C(NC(=Cc1ccccc1)C1Nc2ccccc2C(=O)O1)c1ccccc1 | 0 |
O=C(Nc1ccccc1C(=O)NCCCO)C(=Cc1ccccc1O)NC(=O)c1ccccc1 | 0 |
CC(NC(=O)C(=Cc1ccccc1O)NC(=O)c1ccccc1)C(=O)O | 0 |
O=C(O)CC1NC(C(=Cc2ccccc2)NC(=O)c2ccccc2)OC1=O | 0 |
O=C(NC(=Cc1ccccc1)c1nc2ccccc2c(=O)o1)c1ccccc1 | 0 |
O=C(O)CCC1NC(C(=Cc2ccccc2O)NC(=O)c2ccccc2)OC1=O | 0 |
NC1=CN(Cc2ccccc2)C2=NC(=Cc3ccccc3O)C(=O)N12 | 0 |
COc1ccc(C=C2N=C3N(Cc4ccccc4)C=C(N)N3C2=O)cc1 | 0 |
NC1=CN(Cc2ccccc2)C2=NC(=Cc3ccco3)C(=O)N12 | 0 |
NC1=CN(Cc2ccccc2)C2=NC(=Cc3ccccc3)C(=O)N12 | 0 |
NC1=CN(CCCO)C2=NC(=Cc3ccccc3)C(=O)N12 | 0 |
NC1=CN(CCCO)C2=NC(=Cc3ccco3)C(=O)N12 | 0 |
Nc1ccc(-c2ncc3cc(-c4cccc(-c5cc6cnc(-c7ccc(N)cc7)nc6c6ccccc56)c4)c4ccccc4c3n2)cc1 | 0 |
N#Cc1ccccc1-c1nc2c3c(c(N)ccc3n1)C(=O)c1ccccc1-2 | 0 |
Cc1n[nH]c(=N)sc1=NO.Cl | 0 |
CC1=NOC(C)(O)C1=NO | 0 |
CC(CN1NC12CCCC2)N1NC12CCCC2 | 0 |
O=C1OC2c3ccccc3C(=O)C2(c2ccccc2)N1c1ccccc1 | 0 |
O=c1c2cc3c(=O)n4c(cc(-c5ccccc5)c5cc(Cl)ccc54)nc3cc2nc2cc(-c3ccccc3)c3cc(Cl)ccc3n12 | 0 |
c1ccc2c(c1)C1=Nc3ccc(cc3)-c3nc4ccc(cc4o3)N=C3N=C(Nc4ccc5nc(oc5c4)-c4ccc(cc4)NC2=N1)c1ccccc13 | 0 |
O=C1N=C2NOC(=O)N=C2NO1 | 0 |
CC(=Nc1nc(O)cc2c1C(=O)CC2)N(C)C | 0 |
Cc1ccc(N=C2C(c3ccccc3)=C(SC3=C(c4ccccc4)C(=Nc4ccc(C)cc4)c4ccccc43)c3ccccc32)cc1 | 0 |
Cc1cc2ccccc2oc(=O)c1=NNc1ccccc1 | 0 |
c1ccc2c(c1)c(N1CCCCC1)cc1nc3c(cc(N4CCCCC4)c4ccccc43)nc12 | 0 |
O=c1c2c(sc3ccccc13)NCN(CCc1ccccc1)C2 | 0 |
Cc1ccc2[nH]c3c(c2c1)CCCC3=NNC(=N)N | 0 |
O=C1ON=C2C3CC4CC12CC1(C3)C(=O)ON=C41 | 0 |
c1ccc(CN2C3C4N(Cc5ccccc5)C2C2N(Cc5ccccc5)C(C(N2Cc2ccccc2)N4Cc2ccccc2)N3Cc2ccccc2)cc1 | 0 |
Nc1ccc2c3c1cccc3c(=O)n1c3ccc(Cc4ccc5c(c4)nc4c6ccc(N)c7cccc(c(=O)n54)c76)cc3nc21 | 0 |
O=C1c2ccccc2C(=Nc2ccc3ccccc3c2)C1(C1=C(c2ccccc2)C(=Nc2ccc3ccccc3c2)c2ccccc21)c1ccccc1 | 0 |
ON=C1SC(=NO)C(=NO)SC1=NO | 0 |
Clc1nssc1=Nc1nonc1-c1ccccc1 | 0 |
Cl.O=C1NC2NC3NC(=O)NC3NC2N1 | 0 |
CCOc1ccc(N2C(=O)NC3(c4ccccc4)N(C)C(=O)N(C)C23c2ccccc2)cc1 | 0 |
COC1(OC)C(C(N)=CO)=NC(C)(C)N1O | 0 |
CCOC(=O)C(=[N+]=[N-])C(=O)Nc1nn2nnnc2c2ccccc12 | 0 |
CC1(C)CC(=O)c2c([nH][nH]c2=N)C1 | 0 |
Cc1cc(C2(c3cc(C)c(O)c4ncccc34)OC(=O)c3ccccc32)c2cccnc2c1O | 0 |
CCOC(=O)NC(=S)N(C)P(=S)(OCC)N(C)C(=S)NC(=O)OCC | 0 |
Cl.O=C1CCCC1CC(CN1CCOCC1)Sc1nnnn1-c1ccccc1 | 0 |
ClC1=NSSC1(Cl)Cl | 0 |
Cl.NN=C(Nc1ccccc1)SCc1ccccc1 | 0 |
c1ccc2c(c1)[n-]n1c3ccc4nonc4c3n[n+]21 | 0 |
Cc1cc(=NNC(=O)c2ccncc2)n2[nH]c(=N)sc2n1 | 0 |
CC(CC(=O)OCc1ccccc1)OC1OC(COC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C | 0 |
CC(CC(=O)O)OC1OC(COC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C | 0 |
CC(CCO)OC1OC(COC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C | 0 |
COc1ccc(COCCC(C)OC2OC(CO)C(O)C(O)C2O)cc1 | 0 |
COc1ccc(COCCC(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)cc1 | 0 |
COc1ccc(COCCC(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC(=O)CCCN=[N+]=[N-])C(OC(=O)CCCN=[N+]=[N-])C2OC(=O)CCCN=[N+]=[N-])cc1 | 0 |
COc1ccc(N2CCOCC2)cc1 | 0 |
CCOC(=O)C1(C(=O)OCC)CC(C)C(O)C1 | 0 |
C=CCC(CC=O)(C(=O)OCC)C(=O)OCC | 0 |
O=CCCCCCOCc1ccccc1 | 0 |
CCOC(=O)C1(C(=O)OCC)CC(C)C(C)(O)C1 | 0 |
Cc1ccc(N2CCC3(CC2)OCCO3)cc1 | 0 |
C=CCC(CCC(C)=O)(C(=O)OCC)C(=O)OCC | 0 |
CCN(CC)C(=O)CCCCCCCCC1CO1 | 0 |
CC(C)(C)OC(=O)N1CC(O)OC(c2ccccc2)C1c1ccccc1 | 0 |
O=S(=O)(Oc1ccc2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12)C(F)(F)F | 0 |
C(#CP(c1ccccc1)c1ccccc1)P(C#CP(c1ccccc1)c1ccccc1)c1ccccc1 | 0 |
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2CC(OC(C)=O)C3OC(C)=O)C1=O | 0 |
Cc1ccc2c3c4c(ccc13)C(C)(C)OC4=C(C(C)C)C2=O | 0 |
CC(C)c1c(O[Si](C(C)C)(C(C)C)C(C)C)c2c3c(ccc4c3c1OC4(C)C)C(C)CC2 | 0 |
Cc1c2c(cc3c1C(=O)C(O)=C(C(C)CO)C3=O)C(C)(C)CCC2 | 0 |
CC(CO)C1=C(O)C(=O)c2c(ccc3c2CCCC3(C)C)C1=O | 0 |
CC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C | 0 |
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C | 0 |
CC(CO[Si](C)(C)C(C)(C)C)c1c(O[Si](C(C)C)(C(C)C)C(C)C)cc2c3c(ccc2c1O)C(C)(C)CCC3 | 0 |
CC(C)c1c(O[Si](C(C)C)(C(C)C)C(C)C)cc2c(c1O)CCC1C(C)(C)CCCC21C | 0 |
CN1C(=O)C(O)CC1c1ccccc1F | 0 |
CN1C(=O)C(O)CC1c1cccc(F)c1 | 0 |
CN1C(=O)C(O)CC1c1ccccc1C(F)(F)F | 0 |
CN1C(=O)C(O)CC1c1cccc(C(F)(F)F)c1 | 0 |
CN1C(=O)C(O)CC1c1ccc(C(F)(F)F)cc1 | 0 |
CC(C)(C)[Si](C)(C)OC1CCOC1(O)c1ccccn1 | 0 |
OC1CCOC1(O)c1ccccn1 | 0 |
C1=C(c2cnc3ccccc3n2)[SH+][Ni-2]2([SH+]1)[PH](c1ccccc1)(c1ccccc1)CC[PH]2(c1ccccc1)c1ccccc1 | 0 |
C1=C(c2cnc3ccccc3n2)[SH+][Pd-2]2([SH+]1)[PH](c1ccccc1)(c1ccccc1)CC[PH]2(c1ccccc1)c1ccccc1 | 0 |
C1=C(c2cnc3ccccc3n2)[SH+][Pt-2]2([SH+]1)[PH](c1ccccc1)(c1ccccc1)CC[PH]2(c1ccccc1)c1ccccc1 | 0 |
Cl.O=C(NCCc1ccccn1)c1ccc2cc(C(=O)N3CC(CCl)c4ccc([N+](=O)[O-])cc43)[nH]c2c1 | 0 |
CCOC(C)=O.CCOc1cc2c(cc1O)CCC1C2CCC2(C)C(OS(=O)OC3CCC4C5CCc6cc(O)c(OCC)cc6C5CCC34C)CCC12 | 0 |
CC(C)OC(=O)c1ccc(NCc2cc(O)ccc2O)cc1Cl | 0 |
O=S1(=O)OCCOS(=O)(=O)C1C1c2ccccc2-c2ccccc21 | 0 |
O=S(=O)(O)C(Cc1nc2ccccc2[nH]1)S(=O)(=O)OCCC1S(=O)(=O)OCCOS1(=O)=O.[NaH] | 0 |
O=S(=O)(O)c1cc(O)c(N=NC2S(=O)(=O)OCCOS2(=O)=O)c2ccccc12 | 0 |
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