SMILES stringlengths 11 220 | Source stringclasses 16
values |
|---|---|
Cc1nnc(-c2sccc2NC(=O)Cc2cccc3ccccc23)o1 | jnk3 |
O=C(NCCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4F)ccc32)c1 | jnk3 |
O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2ccc(F)cc12 | jnk3 |
O=C1NCc2cccc(Nc3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)c21 | jnk3 |
Cc1ncn(-c2ccc(Nc3ncc(Cl)c(-c4ccn(C)n4)n3)cc2)n1 | jnk3 |
CCN(CC)S(=O)(=O)c1ccc2nc(COC(=O)c3n[nH]c4ccccc34)[nH]c2c1 | jnk3 |
COC(=O)c1sccc1NC(=O)Cc1cccc2ccccc12 | jnk3 |
O=c1n(C2CCOC2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1 | jnk3 |
CCOc1ncccc1C(=O)Nc1cccc(C(=O)Nc2cccc(S(=O)(=O)CCO)c2)c1 | jnk3 |
N#Cc1c(NC(=O)c2ccccc2Br)sc2c1CCCC2 | jnk3 |
Oc1nnc(-c2ccnc(NC3CCC3)c2)n1-c1ccc2ccccc2c1 | jnk3 |
COc1cccc(C2=NOC(C(=O)Nc3ccc(C(C)=O)cc3)C2)c1 | jnk3 |
O=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 | jnk3 |
CCOc1ccccc1Nc1cc(-c2ccnc(Nc3ccccc3OCC)c2)ccn1 | jnk3 |
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCCc3cccs3)c2)[nH]1 | jnk3 |
c1cc(-c2nccs2)c2nc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)ncc2c1 | jnk3 |
NC(=O)c1ccccc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2)c1 | jnk3 |
O=C(Nc1ccccc1)c1c(O)nc(O)nc1Nc1ccccc1 | jnk3 |
Cc1cccc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5C)ccc43)c2)c1 | jnk3 |
Cc1n[nH]c(-c2c(C)csc2NC(=O)Cc2cccc3ncccc23)n1 | jnk3 |
Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(-c6ccccn6)n5)cc4)nc3c2)cn1 | jnk3 |
NC(=O)c1ccccc1Nc1cc(Oc2ccc(N3CCNCC3)cc2)ncc1C(F)(F)F | jnk3 |
COc1cc2c(cc1O)C[C@@H]1c3cc(O)c(O)cc3C[C@H]3c4cc(O)c(O)cc4CC[N@@+]213 | jnk3 |
CCC(Nc1cc(-c2[nH]c(SC)nc2-c2ccc(F)cc2)ccn1)c1ccccc1 | jnk3 |
CC(=O)N1CCC(C(=O)Nc2cc(-c3ccnc(Nc4ccccc4)c3)ccn2)CC1 | jnk3 |
Cc1cccc(NC(=O)c2ccc(Br)o2)c1N1CCC2(CC1)OCCO2 | jnk3 |
c1cc(-c2ccnc(Nc3ccc(-n4ccnn4)cc3)n2)cc(N2CCOCC2)c1 | jnk3 |
NC(=O)c1ccccc1Nc1nc(Nc2ccc(Cl)cc2)ncc1Cl | jnk3 |
O=C(Cc1cccc2ccccc12)Nc1ccsc1-c1nnco1 | jnk3 |
CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1 | jnk3 |
CC(=O)O/N=C1\C(C2C(=O)Nc3cc(Br)ccc32)=Nc2ccccc21 | jnk3 |
COc1ccc(Oc2cc(Nc3ccccc3C(N)=O)c(C(F)(F)F)cn2)c(Cl)c1 | jnk3 |
NC(=O)c1cccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1 | jnk3 |
O=c1[nH]nc2c3n[nH]c(=O)n3c3ccccc3n12 | tartarus_docking_1syh |
N/N=C1\c2ccccc2-c2ccc([N+](=O)[O-])cc21 | tartarus_docking_1syh |
O=c1ccc2c(O)c([N+](=O)[O-])cc([N+](=O)[O-])c2[nH]1 | tartarus_docking_1syh |
O=C(O)c1c[nH]c2cc(O)ccc2c1=O | tartarus_docking_1syh |
Cc1cc2c(C)[nH]nc2c(C(=O)O)c1C | tartarus_docking_1syh |
O=C(O)CCC1CCc2cccc(O)c2C1=O | tartarus_docking_1syh |
CC(=O)c1cc2c3c(cccc3c1O)CC2 | tartarus_docking_1syh |
Cc1nc2ccc3nc(N)nc(N)c3c2nc1C | tartarus_docking_1syh |
NC(C(=O)O)C(CC(=O)O)c1cccnc1 | tartarus_docking_1syh |
NC(C(=O)O)C(CC(=O)O)c1ccncc1 | tartarus_docking_1syh |
O=C(O)C(Cc1c[nH]c2ccc([N+](=O)[O-])cc12)C(=O)O | tartarus_docking_1syh |
O=[N+]([O-])c1cc(Cl)c2cccnc2c1O | tartarus_docking_1syh |
Cc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 | tartarus_docking_1syh |
O=C1NC(=O)C(Cl)(c2ccccc2)C(=O)N1 | tartarus_docking_1syh |
O=C(O)CC1Cc2cccc3cccc1c23 | tartarus_docking_1syh |
O=C(O)c1cc2ccccc2c(=O)o1 | tartarus_docking_1syh |
O=C(O)c1cc(Br)c2ccccc2c1O | tartarus_docking_1syh |
Nc1cccc(C(CC(=O)O)CC(=O)O)c1 | tartarus_docking_1syh |
Cn1c2ccccc2c2c(=O)[nH]c(=O)[nH]c21 | tartarus_docking_1syh |
Cc1ccc2[nH]c3[nH]c(=O)[nH]c(=O)c3c2c1 | tartarus_docking_1syh |
O=c1[nH]c2cc([N+](=O)[O-])cc(Cl)c2c2ccccc12 | tartarus_docking_1syh |
O=C(O)c1cc2ccccc2c(=O)[nH]1 | tartarus_docking_1syh |
NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O | tartarus_docking_1syh |
O=C(O)c1ccc2ccccc2c1O | tartarus_docking_1syh |
NC(Cc1c[nH]c2ccc(F)cc12)C(=O)O | tartarus_docking_1syh |
Nc1nc(N)c2c(ccc3nccc32)[nH]1 | tartarus_docking_1syh |
O=[N+]([O-])c1ccc2c(c1)NC(O)C(O)N2 | tartarus_docking_1syh |
Nc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 | tartarus_docking_1syh |
O=c1[nH]c2cc([N+](=O)[O-])ccc2c2ccccc12 | tartarus_docking_1syh |
O=C(O)Cc1cccc(=O)c(O)c1C(=O)O | tartarus_docking_1syh |
O=C1CC(C(=O)O)C(c2cccc([N+](=O)[O-])c2)O1 | tartarus_docking_1syh |
Nc1ccc2c(c1)CC1CC(=O)NN=C21 | tartarus_docking_1syh |
CSc1nc2c(ncn2C2OCC(O)C(O)C2O)c(=O)n1C | tartarus_docking_1syh |
NC(=O)CC(NC(=O)OCc1ccccc1)c1nn[nH]n1 | tartarus_docking_1syh |
O=c1[nH]nc(-c2cccc3ccccc23)o1 | tartarus_docking_1syh |
CCCC1C[C@H]2CCCCN2[C@H]2CCCN12 | tartarus_docking_1syh |
CN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O | tartarus_docking_1syh |
O=C(O)c1ccc(-c2nn[nH]n2)cc1 | tartarus_docking_1syh |
Cc1ccc(S(=O)(=O)Nn2nnnc2N)cc1 | tartarus_docking_1syh |
O=C1Nc2ccc(C(=O)O)c(O)c2C1=O | tartarus_docking_1syh |
O=[N+]([O-])c1cc(F)c2cccnc2c1O | tartarus_docking_1syh |
O=C(O)Cc1cc(O)c(CC(=O)O)cc1O | tartarus_docking_1syh |
C=CCc1cccc2cc(C(C)=O)c(=O)oc12 | tartarus_docking_1syh |
NC(=O)Nc1cccc(C(=O)O)c1C(=O)O | tartarus_docking_1syh |
Nc1nc(N)c2c(ccc3ccc(Cl)cc32)n1 | tartarus_docking_1syh |
Cc1ccc2c(ccc3nc(N)nc(N)c32)c1 | tartarus_docking_1syh |
O=C(O)C(Cc1cccc([N+](=O)[O-])c1)C(=O)O | tartarus_docking_1syh |
NC(=O)c1nnc2cc(F)ccc2c1N | tartarus_docking_1syh |
NC(Cc1c[nH]c2ccccc12)P(=O)(O)O | tartarus_docking_1syh |
O=C1CC(C(=O)O)C(c2ccccc2F)O1 | tartarus_docking_1syh |
COc1cc(CC(=O)O)c(OC)c2ccccc12 | tartarus_docking_1syh |
COC(=O)Nc1cccc(NC(=O)C(=O)O)c1 | tartarus_docking_1syh |
O=C1C2N=NNC2C(=O)N1c1ccccc1 | tartarus_docking_1syh |
O=C(O)c1ccc2ccccc2c1C(=O)O | tartarus_docking_1syh |
c1cc(-c2nn[nH]n2)ccc1-c1nn[nH]n1 | tartarus_docking_1syh |
C[C@@]1(O)CC[C@]2(C)C3CCCC3[C@H]12 | tartarus_docking_1syh |
Nc1c(O)cccc1C(=O)CC(N)C(=O)O | tartarus_docking_1syh |
Cc1ccccc1/N=C(\N)N=C(N)N | tartarus_docking_1syh |
O=C1NC(O)c2cc([N+](=O)[O-])ccc2O1 | tartarus_docking_1syh |
O=C1c2cc([N+](=O)[O-])ccc2-c2c(F)ccc(F)c21 | tartarus_docking_1syh |
NC(=O)c1cc2c(N)[nH]nc2nc1N | tartarus_docking_1syh |
O=[N+]([O-])c1cc([N+](=O)[O-])c2cccnc2c1O | tartarus_docking_1syh |
NC(=O)C1=C2CCCc3cccc(c32)C1=O | tartarus_docking_1syh |
O=C1OC(=O)c2c1ccc1ccc(F)cc21 | tartarus_docking_1syh |
O=C(O)COc1ccc2c3c1C(=O)CCC3CO2 | tartarus_docking_1syh |
O=[N+]([O-])c1cc2c(ccc3ccccc32)o1 | tartarus_docking_1syh |
NC(N)=N/C(N)=N/c1ccc(F)c(F)c1 | tartarus_docking_1syh |
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