smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCCC(=O)OC1C(OC(C)=O)CC(C)=CC2OC(=O)C3(C)OC23C(O)C2C3(C)OC3CC(OC(C)=O)C12C | 0 |
O=CCCn1[nH]c(=O)ccc1=O | 0 |
CCOC(=O)CCn1ncc(Cl)c(Cl)c1=O | 0 |
COC(=O)C(=O)CC(=O)CCn1ncc(Cl)c(Cl)c1=O | 0 |
COC(=O)C1=CC(=O)C(C(=O)Nc2ccc(OC)cc2)C(c2ccccc2)O1 | 0 |
COc1ccc(C=Cc2n[nH]c(=S)[nH]2)cc1 | 0 |
O=c1c(=Cc2ccccc2F)sc2nc3ccccc3n12 | 0 |
C=CCNC1=C(C(=O)OCC)C(=O)CO1 | 0 |
O=c1c(=Cc2ccco2)sc2nc3ccccc3n12 | 0 |
Cc1cccc(NC2=NC(=O)C(CC(=O)Nc3ccccc3Cl)S2)c1 | 0 |
O=c1c(=Cc2ccccc2O)sc2nc3ccccc3n12 | 0 |
Cc1cccc(NC2=NC(=O)C(CC(=O)Nc3ccc(C)cc3C)S2)c1 | 0 |
NNC(=S)NN=CC(Cl)=C(Cl)C(=O)O | 0 |
CCCNC1=C(C(=O)OCC)C(=O)CO1 | 0 |
COC(=O)CSc1nnc(-c2ccc(O)c([N+](=O)[O-])c2)[nH]1 | 0 |
COC(=O)CCC(=O)Nc1cc(C)ccc1C | 0 |
O=C(O)CSc1n[nH]c(-c2ccco2)n1 | 0 |
CC1=C(C(=O)NCc2ccccc2)C(c2ccc(N(C)C)cc2)C(C(=O)NCc2ccccc2)=C(C)N1 | 0 |
COc1cc(C2C(C(=O)Nc3ccccc3C)=C(C)NC(C)=C2C(=O)Nc2ccccc2C)ccc1O | 0 |
COc1cc(C2C(C(=O)NCc3ccccc3)=C(C)NC(C)=C2C(=O)NCc2ccccc2)ccc1O | 0 |
S=c1[nH]nc(COc2ccc(Cl)cc2Cl)[nH]1 | 0 |
COc1ccc(C=Cc2nc(=S)[nH][nH]2)cc1OC | 0 |
O=C(O)CSc1nnc(-c2ccccc2O)[nH]1 | 0 |
CC1=C(C(=O)Nc2ccccc2)C(c2ccc(Cl)c(Cl)c2)C(C(=O)Nc2ccccc2)=C(C)N1 | 0 |
CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(N(C)C)cc2)C(C(=O)Nc2ccccc2C)=C(C)N1 | 0 |
NC(=O)NNCC(Cl)=C(Cl)C(=O)O | 0 |
S=c1[nH]nc(-c2ccnc(-c3n[nH]c(=S)[nH]3)c2)[nH]1 | 0 |
S=c1nc(C=Cc2ccc(Cl)c(Cl)c2)[nH][nH]1 | 0 |
S=c1[nH]nc(C(c2ccccc2)c2ccccc2)[nH]1 | 0 |
O=C(O)CSc1nnc(C=Cc2ccccc2)[nH]1 | 0 |
O=C(O)CSc1nnc(Cc2ccccc2)[nH]1 | 0 |
CC(=O)C(=Cc1ccco1)C(=O)Nc1ccccc1 | 0 |
CCCCCCCCCCCCCCCc1nnc(SCC(=O)O)[nH]1 | 0 |
Cc1cccc(C)c1NC(=O)C(C#N)C1=C(Cl)C(=O)c2ccccc2C1=O | 0 |
CCc1cccc(CC)c1NC(=O)C(C#N)C1=C(Cl)C(=O)c2ccccc2C1=O | 0 |
COC(=O)C1(C)C=C(Nc2ccccc2)C(=O)N1c1ccccc1 | 0 |
CCOC(=O)C(=O)Nc1ccc(Cl)cc1C | 0 |
CCOC(=O)C(=O)Nc1ccccc1OCC | 0 |
CCOC(=O)C(=O)Nc1ccccc1CC | 0 |
CCc1ccccc1N1C(=O)C(=O)C(c2nc3ccccc3s2)C(=O)C1=O | 0 |
COC(=O)CCC(=O)Nc1cc(Cl)ccc1Cl | 0 |
CC1=C(C(=O)CC(=O)C(=O)Nc2cccc(C)c2C)Sc2ccccc2N1 | 0 |
O=[N+]([O-])c1ccc(C=Cc2csnn2)cc1 | 0 |
COc1cc(C=Cc2csnn2)cc(OC)c1OC | 0 |
COC(=O)C1=C(c2ccc(Cl)cc2)C(O)N=C(NN)N1 | 0 |
COc1ccc(CC(=O)NCCc2ccc(OC)c(OC)c2)cc1Br | 0 |
COc1ccc(CC2=NCCc3cc(OC)c(OC)cc32)cc1Br | 0 |
COc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1Br | 0 |
COc1ccc2c(c1)N1CCc3cc(OC)c(OC)cc3C1C2 | 0 |
COc1ccc2cc3n(c2c1)CCc1cc(OC)c(OC)cc1-3 | 0 |
COc1ccc2cc3c4cc(OC)c(OC)cc4ccn3c2c1 | 0 |
CC(=O)OC1=C(c2ccccc2)c2ccccc2OC1 | 0 |
CCN(CC)c1c(C)nnc2c(C)c(-c3ccccc3)nn12 | 0 |
CONC(CC(=O)c1ccccc1)c1ccccc1 | 0 |
O=S(=O)(c1ccccc1)C1CC(c2ccccc2)N(c2ccccc2)O1 | 0 |
CCOC(=O)c1nc(C)c(-c2ccccc2)c(-c2ccccc2)c1C | 0 |
CCOC(=O)c1nc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1C | 0 |
COC(=O)C1ON(c2ccccc2)C2c3ccccc3-c3ccccc3C12 | 0 |
CC1(C)OOC(O)C=C1c1ccccc1 | 0 |
O=C1COC(c2ccccc2)C(c2ccccc2)(c2ccccc2)O1 | 0 |
CC(C(=O)O)N(N=O)c1ccccc1 | 0 |
C=CCc1ccccc1N(C(=O)c1ccccc1)C(C(=O)OCC)c1ccccc1 | 0 |
C(=C1NC(c2ccccc2)=Nc2ccccc21)c1ccccc1 | 0 |
O=[N+]([O-])c1ccc(NC(c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 | 0 |
CC(C)(c1ccccc1)C(C)(C)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 | 0 |
C=C=CP(=O)(c1ccccc1)c1ccccc1 | 0 |
C=CCNC(=O)CN1N=C(c2ccccc2)NN1 | 0 |
COC(=O)C1C(c2ccccc2)=NC(c2ccccc2)C1C(=O)OC | 0 |
c1ccc(C2NC(c3ccccc3)N3C(c4ccccc4)N23)cc1 | 0 |
COc1ccccc1C1SC(c2ccccc2)(c2ccccc2)OC1=O | 0 |
O=S1(=O)C2C=CCC1C(c1ccccc1)CC2 | 0 |
O=C(ON(Cc1ccccc1)C(=O)C1C=CC=C1)C1=CCC=C1 | 0 |
COC(=O)C1(C)CC(c2ccccc2)=NC1c1ccccc1 | 0 |
[N-]=[N+]=C1C(=O)NCN=C1c1ccccc1 | 0 |
O=S1(=O)CC(Cl)C(Sc2ccccc2)C1 | 0 |
C=Cc1ccccc1N=NC(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
CC(C)(C)N1CC(C(=O)c2ccccc2)C1c1ccccc1 | 0 |
CC1=NC(c2ccccc2)(C2(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)C(=O)O1 | 0 |
O=C1OC2C3Cc4ccccc4N2C1C3 | 0 |
C1=Cc2ccccc2C(c2ccccc2)=NC1 | 0 |
CC(=O)C1(c2ccccc2)N(C(=O)c2ccccc2)C1(C)C(=O)c1ccccc1 | 0 |
COC(=CN=Nc1nc(C#N)c(C#N)[nH]1)OC | 0 |
C1=CC2C(c3cn(-c4ccccc4)nc31)C1C2C2C=CC3C(C=C2)C31 | 0 |
O=S1(=O)C2CCCC1C(Cl)CC2 | 0 |
Cc1ccc(S(=O)(=O)N(C)CC(=O)c2ccccc2)cc1 | 0 |
Cl.Cn1cc(C(=O)NCCC(=N)N)cc1NC(=O)C1=[N+](C)C=C(NC(=O)c2cccc(C(=O)NC3=CC(C(=O)Nc4cc(C(=O)NCCC(=N)N)cn4C)=[N+](C)C3)c2)C1 | 1 |
N#Cc1ccccc1C(Cl)(Cl)c1cnccn1 | 0 |
N=c1c2ccccc2sc2nc3ccccc3n12 | 0 |
Cn1c(=O)c2nc3sc4ccccc4c(=N)n3c2n(C)c1=O | 0 |
COc1cc2ccnc(-c3c4ccccc4c(N)c4c(OC)c(OC)ccc34)c2cc1OC | 0 |
Cn1c(=O)c2nc3sc4c(n3c2n(C)c1=O)C(=O)c1ccccc1C4=O | 0 |
N#Cc1ccccc1Sc1ccccc1N | 0 |
N#Cc1ccccc1Nc1ccccc1S | 0 |
N#Cc1ccc(Sc2nc3ccccc3[nH]2)cc1 | 0 |
N#Cc1ccc(Cc2ccccn2)cc1Cl | 0 |
O=C1CC=CN1CCn1c(=S)[nH]c2ccccc21 | 0 |
COC1CCC(=O)N1CCn1c(SCc2ccccc2)nc2ccccc21 | 0 |
CC=C1C2C=C(C)CC1(N)c1ccc(O)nc1C2O | 0 |
O=C1CC(Br)C(c2ccccc2)(c2ccccc2)O1 | 0 |
BrC1CCCCCC(Br)C12OCCO2 | 0 |
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