smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1cc(C2C3C(=O)c4ccccc4C3C(c3cc(OC)c(OC)c(OC)c3)C23Cc2ccccc2C3=O)cc(OC)c1OC | 0 |
OC1CN=C2c3ccccc3C(O)(c3ccc(Cl)cc3)N2C1 | 0 |
CC1(C)COC(c2cccc(C(O)c3ccc(Cl)cc3)c2)=N1 | 0 |
CC1(C)COC(c2ccc(C(=O)c3ccc(Cl)cc3)cc2)=N1 | 0 |
CC(C)(C)Cc1cc(O)ccc1O | 1 |
CC(C)(Cc1ccccc1)Cc1cc(O)ccc1O | 1 |
NCCC=C(c1cc(Cl)c(O)c(C(=O)O)c1)c1cc(Cl)c(O)c(C(=O)O)c1 | 1 |
COc1ccc(C(=NO)c2ccccc2-c2nc3ccccc3c(=O)n2-c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1C | 0 |
COc1ccc(C(=NO)c2ccccc2-c2nc3ccccc3c(=O)n2Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1C | 0 |
COc1ccc(C(=NO)c2ccccc2-c2nc3ccccc3c(=O)n2-c2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1C | 0 |
COc1ccc(C(=NO)c2ccccc2C2=Nc3ccccc3C(NCc3ccccc3)O2)cc1C | 0 |
COc1ccc(C(=NO)c2ccccc2-c2nc3ccccc3c(=O)n2-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1C | 0 |
COc1c(C(=O)C(=NNc2ccc(C(=O)O)cc2)C(C)=O)c(O)cc2occc12 | 0 |
COc1c(C(=O)C(=NNc2cccc(Cl)c2)C(C)=O)c(O)c(OC)c2occc12 | 0 |
COc1c(C(=O)C(=NNc2ccccc2)C(C)=O)c(O)c(OC)c2occc12 | 0 |
COc1ccc(N=Nc2c(-c3c(OC)cc4occc4c3OC)nc(O)c(C#N)c2C)cc1 | 0 |
COc1c(-c2cc(C)c(Cl)c(O)n2)c(O)c(OC)c2occc12 | 0 |
O=C(O)c1cc(O)cc(O)c1N=Nc1ccc(C=Cc2ccc(N=Nc3c(O)cc(O)cc3C(=O)O)cc2)cc1 | 1 |
O=C(O)c1cc(O)cc(O)c1N=Nc1ccc(C=Cc2ccc(N=Nc3c(O)cc(O)cc3C(=O)O)cc2)cc1.[NaH] | 1 |
O=C(O)c1cc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)ccc1C=Cc1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1C(=O)O.[NaH] | 1 |
Cc1cn(C2CC(O)C3(CO)CC23)c(=O)[nH]c1=O | 0 |
Nc1ncnc2c1ncn2C1CC(O)C2(CO)CC12 | 0 |
Cc1cc(=O)oc2c(CNC(CC(C)C)C(=O)O)c(O)ccc12 | 0 |
Cc1cc(=O)oc2c(CNC(C)C(=O)O)c(O)ccc12 | 0 |
Cc1cc(=O)oc2c(CNC(Cc3ccccc3)C(=O)O)c(O)ccc12 | 0 |
Cc1cc(=O)oc2c(CNC(CO)C(=O)O)c(O)ccc12 | 0 |
Cc1cc(=O)oc2c(CNC(C(=O)O)C(C)O)c(O)ccc12 | 0 |
CSCCC(NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O | 0 |
CC(C)C(NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O | 0 |
CC(NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O | 0 |
O=C(O)C(Cc1ccccc1)NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12 | 0 |
CSCCC(NCc1c(O)ccc2ccc(=O)oc12)C(=O)O | 0 |
CC(NCc1c(O)ccc2ccc(=O)oc12)C(=O)O | 0 |
O=C(NCCNCCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cccc(OCc2ccccc2)c1OCc1ccccc1 | 0 |
O=C(NCCCNCCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cc(-c2ccccc2)nc2ccccc12 | 0 |
O=C(NCCCNCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O)c1cc(-c2ccccc2)nc2ccccc12 | 0 |
Cl.NCCNCCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12 | 0 |
COc1ccc2nc3cc(Cl)ccc3c(NCCNCCCNC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2c1 | 0 |
O=C(NCCNCCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cccc(O)c1O | 0 |
COc1ccc(SCc2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)cc1 | 0 |
COc1ccc(SCc2cc(OC)ccc2OC)cc1 | 0 |
Oc1ccc(SCc2cc(O)ccc2O)cc1 | 0 |
COc1ccc(S(=O)Cc2cc(OC)ccc2OC)cc1 | 0 |
COc1cc(CSc2ccc(O)cc2)cc(OC)c1OC | 0 |
COc1cc(CS(=O)c2ccc(O)cc2)cc(OC)c1OC | 0 |
COc1cc(CSc2ccc(O)cc2)cc(O)c1O | 0 |
Oc1ccc(SCc2cc(O)c(O)c(O)c2)cc1 | 0 |
COc1ccc(SCc2cc(OC)c(OC)c(OC)c2)cc1OC | 0 |
COc1ccc(OC)c(CSc2ccc(OC)c(OC)c2)c1 | 0 |
COc1ccc(CSCc2cc(OC)c(OC)c(OC)c2)cc1 | 0 |
Cc1nc2ccc(Cl)cc2c(Cl)c1CCCl | 0 |
Cc1nc2c(Cl)cc(Cl)cc2c(Cl)c1CCCl | 0 |
COc1cc(OC)c2nc(C)c(CCCl)c(Cl)c2c1 | 0 |
O=C1Cc2c([nH]c3c(Br)cccc23)-c2ccccc2N1 | 0 |
O=C1CC(C(CC(=O)c2ccccc2)c2ccccc2)C(=O)c2ccccc2N1 | 0 |
O=C1Cc2c(-c3ccccc3)cc(-c3ccccc3)nc2-c2ccccc2N1 | 0 |
CSC1=Nc2ccccc2-c2nc(-c3ccccc3)cc(-c3ccccc3)c2C1 | 0 |
CC[N+]1(CC)CCN2CCN[Co-4]213([N+](=O)[O-])[O+]=C(C)C=C(C)[OH+]3.[O-][Cl+3]([O-])([O-])O | 0 |
C#CCOCC12C=CC(O1)C1C(=O)OCC12 | 0 |
C#CCOCC12C=CC(O1)C1COC(=O)C12 | 0 |
C#CCOCC12C=CC(O1)C1C(=O)N(C)C(=O)C12 | 0 |
COC(=O)CCC12CCC(O1)c1ccccc12 | 0 |
O=[N+]([O-])c1cc(Cl)cc2cc(Br)cnc12 | 0 |
O=[N+]([O-])c1cc(Br)cc2cc(Cl)cnc12 | 0 |
Oc1cc(F)cc2cccnc12 | 0 |
Oc1c(Cl)ccc2cccnc12 | 0 |
Oc1c(Br)ccc2cccnc12 | 0 |
Oc1cc(Cl)cc2cccnc12 | 0 |
Oc1cc(Br)cc2cccnc12 | 0 |
Oc1cccc2c(Cl)ccnc12 | 0 |
Oc1cccc2c(Br)ccnc12 | 0 |
Oc1cccc2cc(Cl)cnc12 | 0 |
Oc1cccc2cc(Br)cnc12 | 0 |
Oc1cccc2ccc(Br)nc12 | 0 |
O=[N+]([O-])c1cc(Cl)cc2cc(Cl)cnc12 | 0 |
Nc1cccc2cc(Cl)cnc12 | 0 |
Nc1cc(Cl)cc2cc(Cl)cnc12 | 0 |
Oc1cc(Cl)cc2cc(Cl)cnc12 | 0 |
Oc1cc(Br)cc2cc(Br)cnc12 | 0 |
Oc1cc(Cl)cc2cc(Br)cnc12 | 0 |
Oc1cc(Br)cc2cc(Cl)cnc12 | 0 |
Cn1c(=O)c2c([nH]c(=N)n2C2OC(CO)C(O)C2O)n(C)c1=O | 0 |
CC(=O)OCC1OC(n2c(Br)nc3c2c(=O)n(C)c(=O)n3C)C(OC(C)=O)C1OC(C)=O | 0 |
O=C(Nc1noc(-c2ccccc2)n1)c1ccccc1CNc1noc(-c2ccccc2)n1 | 0 |
Cn1c(=O)c2nc(N=Nn3ccc4ccccc43)[nH]c2n(C)c1=O | 0 |
CC(C)C1ON1C(C)c1ccccc1 | 0 |
COC(=O)C1C(C(C)C)OC(C(C)C)OC1C(F)(F)F | 0 |
O=C(O)C1C(C2CCCCC2)OC(C2CCCCC2)OC1C(F)(F)F | 0 |
C(=CN1CCCCC1)c1nnnn1-c1ccccc1 | 0 |
CN(C)C=Cc1nnnn1-c1ccc(I)cc1 | 0 |
C(=Cc1nnnn1-c1ccccc1)Nc1ccccc1 | 0 |
CNc1ncc(-c2nnnn2-c2ccccc2)c(CN(C)C)n1 | 0 |
Cc1ncc(-c2nnnn2-c2ccccc2)c(C(=O)O)n1 | 0 |
O=C(O)c1nc(-c2ccccc2)ncc1-c1nnnn1-c1ccccc1 | 0 |
NC(=O)C1CCCN1C(=O)N(CCCl)N=O | 0 |
CC(C)(O)C1=CC=CCCCCCCCCCC1 | 0 |
COC(=O)C=CCCC#Cc1ccccc1C#CCCC=CC(=O)OC | 0 |
COc1ccc2c(c1)CCCN1Cc3ccccc3CC21 | 0 |
COc1ccc2c(c1)CCCN1Cc3cc(OC)c(OC)cc3CC21 | 0 |
COc1cc2c(cc1OC)CN1CCCc3cc(OC)c(OC)cc3C1C2 | 0 |
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