SMILES stringlengths 11 220 | Source stringclasses 16
values |
|---|---|
Sc1nnc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1 | jnk3 |
C[C@@H](NC(=O)C1C=C(c2[nH]ncc2-c2cccc(Cl)c2)C=N1)c1ccccc1 | jnk3 |
COc1ccc(Oc2cc(Nc3cc(Cl)ccc3C(N)=O)c(C(F)(F)F)cn2)cc1 | jnk3 |
O=C(Cn1c(=O)ccn2nccc12)Nc1scc(Br)c1-c1ncn[nH]1 | jnk3 |
CC(=O)N1CCC[C@H](C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)C1 | jnk3 |
CCNC(=O)N1CCC(Nc2ncc(C)c(-c3c[nH]c4ccccc34)n2)CC1 | jnk3 |
COc1ccc(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)cc1 | jnk3 |
N#CC(c1ccnc(N2CCNCC2)n1)c1nc2ccccc2s1 | jnk3 |
c1ccc2cc(-c3ncncc3-c3ccncc3)ccc2c1 | jnk3 |
O=C(CN1C(=O)CCc2ncccc21)Nc1scc(Br)c1-c1nccs1 | jnk3 |
O=C(NC(CO)c1ccc(Cl)cc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1 | jnk3 |
c1cc(-c2cc[nH]n2)cc(Nc2ccc(N3CCOCC3)cc2)n1 | jnk3 |
Nc1cc(-c2nnc(S)n2-c2ccc3ccccc3c2)ccn1 | jnk3 |
Cc1csc(NC(=O)Cc2cccc3ncccc23)c1-c1ncn[nH]1 | jnk3 |
CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 | jnk3 |
COC(=O)c1cc(Br)c(=O)n(Cc2ccc(OC)c(OC)c2)c1 | jnk3 |
COC(=O)c1sccc1NC(=O)Cc1ccc(OC)cc1 | jnk3 |
c1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc23)cc1 | jnk3 |
Oc1nnc(-c2ccnc(Nc3ccccn3)c2)n1-c1ccc2ccccc2c1 | jnk3 |
COc1cc(-c2cc(=O)c3cc(Br)cc(Br)c3o2)ccc1O | jnk3 |
CNC(=O)CN1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1 | jnk3 |
N#CC(c1ccnc(NCCc2cccc(F)c2)n1)c1nc2ccccc2s1 | jnk3 |
N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2S(=O)(=O)c1ccccc1 | jnk3 |
N[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cccc4F)n(C4CCCC4)c3n2)CC1 | jnk3 |
CCOc1ccc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5F)ccc43)c2)cc1OC | jnk3 |
CNC(=O)c1ccccc1Nc1cc(Nc2ccc(-n3ccnn3)cc2)ncc1C(F)(F)F | jnk3 |
Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2-c2ccccc2)cn1 | jnk3 |
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)CCc3ccccc3)c2)[nH]1 | jnk3 |
N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccc(N)cc2)n1 | jnk3 |
CS(=O)(=O)c1ccc(CN2CCCc3c2sc(NC(=O)c2cccc4ccccc24)c3C#N)cc1 | jnk3 |
O=C(Cn1c(=O)ccc2cc(OC(F)(F)F)ccc21)Nc1scc(Br)c1-c1ncn[nH]1 | jnk3 |
C#Cc1csc(NC(=O)Cc2ccc(OC)cc2)c1C(=O)OCC | jnk3 |
COc1ccc(C(=O)Nc2cccc(C)c2N2CCC3(CC2)OCCO3)o1 | jnk3 |
COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1 | jnk3 |
Cc1nc(SCCC(=O)O)c2ccccc2n1 | jnk3 |
Cc1n[nH]c(-c2c(C)csc2NC(=O)Cc2cccc3nccnc23)n1 | jnk3 |
COc1cccc(-n2ccc(-c3ccnc(Nc4ccc(-n5nc(C)nc5C)cc4)c3)n2)c1 | jnk3 |
O=C(Nc1ccc2n[nH]c(-c3cc4ccccc4s3)c2c1)C1CCOC1 | jnk3 |
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1 | jnk3 |
COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)cc1 | jnk3 |
Cc1cnc(C(=O)Nc2cc(-c3ccnc(Nc4ccccc4)c3)ccn2)cn1 | jnk3 |
O=C(Cn1c(=O)ccc2cc(C(F)(F)F)ccc21)Nc1scc(Br)c1-c1ncn[nH]1 | jnk3 |
CCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](COCc2ccc(OC)cc2)CC3)n1 | jnk3 |
O=C(O)c1ccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)cc1 | jnk3 |
Cc1cc(Nc2cc(Nc3ccccc3C(N)=O)ccn2)ccc1N1CCOCC1 | jnk3 |
O=Nc1c(O)n(Cc2ccc(Cl)cc2)c2ccccc12 | jnk3 |
COC(=O)c1c(C)csc1NC(=O)Cc1ccc(OCCCN2CCCCC2)cc1 | jnk3 |
C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2sc(C)c(C)c2c1=O | jnk3 |
CCCOc1ccc(Oc2cc(Nc3ccccc3C(N)=O)c(C(F)(F)F)cn2)cc1 | jnk3 |
CS(=O)(=O)Nc1ccc(-c2cnc3cccc(Nc4ccc(Cl)cn4)c3c2)cc1 | jnk3 |
O=C1Nc2cccnc2Sc2ccccc21 | jnk3 |
Cn1ccc(-c2cc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)ncc2Cl)n1 | jnk3 |
O=Nc1c(O)n(Cc2cc(F)cc3c2OCOC3)c2ccccc12 | jnk3 |
NC(=O)c1ccc(Nc2nccc(-c3ccccc3)n2)cc1 | jnk3 |
CCOC(=O)c1c(C2CC2)csc1NC(=O)Cc1ccc(OC)cc1 | jnk3 |
Fc1cnc(Nc2ccc(N3CCOCC3)cc2)cc1-c1ccn(Cc2ccccc2)n1 | jnk3 |
CN(C)CCCNc1nccc(C(C#N)c2nc3ccccc3s2)n1 | jnk3 |
COC(=O)c1c(C)csc1NC(=O)Cc1cccc2cnccc12 | jnk3 |
Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)cc(N2CCOCC2)c1 | jnk3 |
CC(=O)N(C(C)=O)c1ccc(-c2cnc3ccc4ccncc4c3c2)cc1 | jnk3 |
COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n([C@H]4CC[C@@H](O)CC4)c3n2)cc1 | jnk3 |
NC(=O)c1cccc(-n2ncc3cc(Nc4ccccc4F)ccc32)c1 | jnk3 |
c1cc(-n2cnc(N3CCOCC3)n2)ccc1Nc1ncc2ccc(-c3cn[nH]c3)cc2n1 | jnk3 |
O=C(C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1)N1CCN(c2ccccc2)CC1 | jnk3 |
O=c1n(C2CCN(CC(F)(F)F)CC2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1 | jnk3 |
CC(=O)Nc1cc(-c2nnc(O)n2-c2ccc3ccccc3c2)ccn1 | jnk3 |
CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Br | jnk3 |
c1ccc2cc(-n3nccc3-c3ccncc3)ccc2c1 | jnk3 |
N#CC(c1ccnc(NN)n1)c1nc2ccccc2s1 | jnk3 |
Oc1nnc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1 | jnk3 |
O=C(NC(CO)c1ccccc1F)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1 | jnk3 |
COC(=O)c1ncsc1NC(=O)Cc1cccc2cnccc12 | jnk3 |
N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2c[nH]cn2)n1 | jnk3 |
CN(C)CCCNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2 | jnk3 |
Cc1ncn(-c2ccc(Nc3cc(-c4nocc4-c4cn[nH]c4C)ccn3)cc2)n1 | jnk3 |
CNC(=O)c1ccccc1Nc1cc(Nc2cc(OC)c(OC)c(OC)c2)ncc1C(F)(F)F | jnk3 |
CN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1 | jnk3 |
O=C(O)CCCN1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S | jnk3 |
Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 | jnk3 |
Cn1cc(-c2cccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc23)cn1 | jnk3 |
NC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1ccco1 | jnk3 |
CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F | jnk3 |
CCn1c(Nc2ccccc2F)nc2cnc(Nc3ccc(OC)cc3)nc21 | jnk3 |
NC(=O)[C@@H](NC(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)c1ccccc1 | jnk3 |
O=Nc1c(O)n(Cc2cccc([N+](=O)[O-])c2)c2ccccc12 | jnk3 |
O=C(NCCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)c1 | jnk3 |
CC(C)OC(=O)c1sccc1NC(=O)Cc1ccccc1 | jnk3 |
Cc1cccc(NC(=O)c2ccc(C#N)o2)c1N1CCC2(CC1)OCCO2 | jnk3 |
O=C(Nc1cccc(Cl)c1N1CCN(C2CC2)CC1)c1ccc(Br)o1 | jnk3 |
N[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)CC1 | jnk3 |
CC(C)(C)NS(=O)(=O)c1ccc(-c2cnc3cccc(Nc4ccccn4)c3c2)cc1 | jnk3 |
O=C(N[C@H](CO)c1ccccc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1 | jnk3 |
Cn1cc(-c2ncco2)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)n1 | jnk3 |
O=C(NC1c2ccccc2CC1O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1 | jnk3 |
N#CC(c1ccnc(Cl)n1)c1nc2cc(C(F)(F)F)ccc2s1 | jnk3 |
CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2F)ncc1C(F)(F)F | jnk3 |
O=Nc1c(O)n(Cc2cc(F)cc3c2OCOC3)c2ccc(F)cc12 | jnk3 |
O=C(NCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4Cl)ncc32)c1 | jnk3 |
COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)N=C5CC=C(F)CC5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1 | jnk3 |
CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1 | jnk3 |
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