SMILES stringlengths 11 220 | Source stringclasses 16
values |
|---|---|
Cc1ncn(-c2ccc(Nc3cc(-c4nocc4-c4cnn(C)c4)ccn3)cc2)n1 | jnk3 |
Cc1nc(C)n(-c2ccc(Nc3cc(-c4nn(C)cc4-c4cccnc4)ccn3)cc2)n1 | jnk3 |
O=C(Cc1cccc2ncccc12)Nc1scc(Br)c1-c1ncn[nH]1 | jnk3 |
Cc1cccc(NC(=O)c2ccc(Cc3ccccc3)o2)c1N1CCC2(CC1)OCCO2 | jnk3 |
CN(C)CCCC(=O)Nc1cc(C(=O)O)cc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1 | jnk3 |
CC(C)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1 | jnk3 |
C#CCN1CCN(c2c(F)cccc2NC(=O)c2ccc(Br)o2)CC1 | jnk3 |
O=C(C1CC1)N1CCC[C@@H](Nc2cc(-n3c(-c4cccc(O)c4)nc4ccccc43)ccn2)C1 | jnk3 |
Cc1n[nH]c(-c2c(C)csc2NC(=O)Cc2ccc(-c3ccncc3)cc2)n1 | jnk3 |
NS(=O)(=O)c1ccc(-c2cnc3cccc(Nc4ccc(Cl)cn4)c3c2)cc1 | jnk3 |
O=C(NC(CO)c1cccc(F)c1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1 | jnk3 |
N[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CCCC4)c3n2)CC1 | jnk3 |
O=c1n(Cc2ccncc2)nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1 | jnk3 |
COC(=O)c1sccc1NC(=O)Cc1ccc(-n2ccnc2)cc1 | jnk3 |
CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1 | jnk3 |
O=C(NCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4)cnc32)c1 | jnk3 |
CCNC(=O)c1ccc2c(N=O)c(O)n(Cc3cc(F)cc4c3OCOC4)c2c1 | jnk3 |
CNC(=O)c1ccsc1NC(=O)c1ccccc1 | jnk3 |
NC(=O)c1ccccc1Nc1cc(Oc2cccc3ccccc23)ncc1C(F)(F)F | jnk3 |
O=C(NC1c2ccccc2CC1O)C1C=C(c2[nH]ncc2-c2cccc(Cl)c2)C=N1 | jnk3 |
Cc1ncn(-c2ccc(Nc3ncc4cccc(-c5nccs5)c4n3)cc2)n1 | jnk3 |
O=C(NOCc1ccccc1)C1C=C(c2[nH]ncc2-c2cccc(Cl)c2)C=N1 | jnk3 |
COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCOCC4)c3n2)cc1 | jnk3 |
CCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@@H](CO)CC3)n1 | jnk3 |
O=Nc1c(O)n(Cc2cc(F)cc3c2OCOC3)c2cc(-c3ccccc3)ccc12 | jnk3 |
Oc1nnc(-c2ccnc(Nc3nccs3)c2)n1-c1ccc2ccccc2c1 | jnk3 |
O=C(NC(CO)c1ccccc1F)C1C=C(c2[nH]ncc2-c2cccc(Cl)c2)C=N1 | jnk3 |
COc1cc(Nc2cc(Nc3ccccc3C(N)=O)ccn2)cc(OC)c1OC | jnk3 |
OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1 | jnk3 |
O=Nc1c(O)n(Cc2cccc(Cl)c2)c2ccccc12 | jnk3 |
O=C(Cn1c(=O)ccn2nc(C(F)(F)F)cc12)Nc1scc(Br)c1-c1ncn[nH]1 | jnk3 |
O=C(Nc1cc(-c2nnc(O)n2-c2ccc3ccccc3c2)ccn1)C1CC1 | jnk3 |
COc1ccc(Oc2cc(Nc3ccccc3C(N)=O)c(Cl)cn2)cc1 | jnk3 |
Cc1n[nH]c(-c2c(C)csc2NC(=O)Cc2ccc(OCCCN3CCCCC3)cc2)n1 | jnk3 |
COc1ccccc1Nc1ccc2c(cnn2-c2cccc(C(=O)NCCCN3CCOCC3)c2)c1 | jnk3 |
CN1CCN(CCNC(=O)c2cncc(-n3ncc4cc(Nc5c(Cl)cccc5Cl)ccc43)c2)CC1 | jnk3 |
CN(C)c1onc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1-c1ccc(F)cc1 | jnk3 |
O=C(NCCCN1CCOCC1)c1cccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1 | jnk3 |
NC(=O)c1ccccc1Nc1cc(Oc2cccc(Cl)c2)ncc1C(F)(F)F | jnk3 |
Cc1ncn(-c2ccc(Nc3cc(-c4nocc4-c4ccn[nH]4)ccn3)cc2)n1 | jnk3 |
CNC(=O)c1ccccc1Nc1cc(Nc2ccc(-n3nc(C)nc3C)cc2)ncc1C(F)(F)F | jnk3 |
COc1ccc(Cn2c(O)c(N=O)c3cc(F)ccc32)cc1 | jnk3 |
COc1cc2c(cc1Cl)C(c1ccccc1)=NCC2 | jnk3 |
N#CC(c1ccnc(Cl)n1)c1nc2ccccc2s1 | jnk3 |
Cc1cccc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5F)ccc43)c2)c1 | jnk3 |
COc1ccc(Oc2cc(Nc3ccc(Cl)cc3C(N)=O)c(C(F)(F)F)cn2)cc1 | jnk3 |
Nc1ccc2c(N=O)c(O)n(Cc3cc(F)cc4c3OCOC4)c2c1 | jnk3 |
C[SH](=O)(O)N=C1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1 | jnk3 |
Cc1c(-c2cnn(C)c2)ccc2cnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)nc12 | jnk3 |
N#Cc1c(NC(=O)c2ccccc2F)sc2c1CCCC2 | jnk3 |
Cc1nc(CSc2nc3nncc-3c(O)n2-c2ccccc2)cs1 | jnk3 |
Cc1ccc(-c2cccc3cnc(N[C@H]4CC[C@@H](C(=O)N5CCCC5)CC4)nc23)cn1 | jnk3 |
NC(=O)c1ccccc1Nc1cc(Oc2ccc(-c3cccnc3)cc2)ncc1C(F)(F)F | jnk3 |
CCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1 | jnk3 |
N#Cc1c(NC(=O)c2ccccc2)sc2c1CCCC2 | jnk3 |
CCNC(=O)N1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1 | jnk3 |
O=C(Cn1c(=O)ccc2cnc(C(F)(F)F)cc21)Nc1scc(Br)c1-c1ncn[nH]1 | jnk3 |
COc1ccc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2c1 | jnk3 |
O=C(Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)c1cccnc1 | jnk3 |
O=Nc1c(O)n(Cc2cc(F)cc3c2OCOC3)c2cc(C(=O)O)ccc12 | jnk3 |
N#CC(c1ccnc(NCCO)n1)c1nc2ccccc2s1 | jnk3 |
COc1cc(-c2cc(=O)c3cc(Cl)cc(Cl)c3o2)ccc1O | jnk3 |
Cn1cncc1CCNc1nccc(C(C#N)c2nc3ccccc3s2)n1 | jnk3 |
c1cncc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2)c1 | jnk3 |
CNC(=O)c1ccccc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2)c1 | jnk3 |
COC(=O)c1ccccc1NC(=O)CN1CCC(NC(=O)c2ccccc2C)CC1 | jnk3 |
N#CC(c1ccnc(NCCc2c[nH]cn2)n1)c1nc2ccccc2s1 | jnk3 |
COCCC(=O)Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1 | jnk3 |
N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCN(S(=O)(=O)c1ccccc1)C2 | jnk3 |
CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C#N | jnk3 |
Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2C2CC2)cn1 | jnk3 |
CCNC(=O)N1CC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1 | jnk3 |
NC(=O)c1oc2ccccc2c1NC(=O)c1ccco1 | jnk3 |
O[C@H]1CC[C@H](Nc2nccc(-c3cn[nH]c3C3CCCOC3)n2)CC1 | jnk3 |
O=C(NCC1CCCO1)C1C=C(c2[nH]ncc2-c2cccc(Cl)c2)C=N1 | jnk3 |
O=C(C1CC1)N1CCC[C@@H](Nc2nccc(-n3c(-c4ccc5ccccc5c4)nc4ccccc43)n2)C1 | jnk3 |
c1cc2ccc3ncc(-c4ccc(N5CCOCC5)cc4)cc3c2cn1 | jnk3 |
O=C(NCc1ccc(F)c(F)c1)C1C=C(c2[nH]ncc2-c2cccc(Cl)c2)C=N1 | jnk3 |
COC(=O)c1n[nH]cc1NC(=O)Cc1cccc2ccccc12 | jnk3 |
O=C(NCC1CCCO1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1 | jnk3 |
CNCCCN(C)c1nccc(C(C#N)c2nc3ccccc3s2)n1 | jnk3 |
COc1cccc(Oc2cc(Nc3ccccc3C(N)=O)c(C(F)(F)F)cn2)c1 | jnk3 |
Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21 | jnk3 |
COc1ccc(CC(=O)Nc2ccsc2-c2cnccn2)cc1 | jnk3 |
NC(=O)c1ccccc1Nc1ccnc(Nc2ccc3c(c2)OCO3)c1 | jnk3 |
N#CC(c1ccnc(NCCN2CCOCC2)n1)c1nc2ccccc2s1 | jnk3 |
CCCN(CCCNc1nccc(C(C#N)c2nc3ccccc3s2)n1)C(=O)CC | jnk3 |
Cc1ccc(Cn2c(O)c(N=O)c3ccccc32)cc1 | jnk3 |
Cn1ccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncc2F)n1 | jnk3 |
CCC(=O)Nc1ccc2c(N=O)c(O)n(Cc3cc(F)cc4c3OCOC4)c2c1 | jnk3 |
COc1cc(CC(=O)Nc2sccc2C(N)=O)cc(OC)c1OC | jnk3 |
c1ccc2cc(-c3nc4ccccc4n3-c3ccnc(N[C@@H]4CCCNC4)n3)ccc2c1 | jnk3 |
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C | jnk3 |
N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccccn2)n1 | jnk3 |
N#CC(c1ccnc(NCCn2cncn2)n1)c1nc2ccccc2s1 | jnk3 |
Cn1ccc(-c2nc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)ncc2Cl)n1 | jnk3 |
O=C(C1C=C(c2[nH]ncc2-c2cccc(Cl)c2)C=N1)N1CCCC1 | jnk3 |
Oc1nnc(-c2ccnc(Nc3ccccc3)c2)n1-c1ccc2ccccc2c1 | jnk3 |
CO[C@H]1CC[C@H](C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)CC1 | jnk3 |
Cc1csc(NC(=O)CN2C(=O)CCc3ccccc32)c1-c1ncn[nH]1 | jnk3 |
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