chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4285846 | COc1ccc([C@H]2[C@H](C)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O |
CHEMBL4285847 | Clc1ccc(-c2nc3ccc(-c4ccccn4)cn3c2CN2CCn3ncnc3C2)c(Cl)c1 |
CHEMBL4285848 | CCOC(=O)c1c(C)oc2ncnc(Nc3ccccc3)c12 |
CHEMBL4285849 | CCCc1nc(-c2ccncc2)cn1Cc1ccc2c(c1)COc1ccccc1/C2=C(\C)c1noc(=O)[nH]1 |
CHEMBL4285850 | COc1ccc2c(c[n+]3c4c2cc(Cc2ccc(F)cc2)c2c5c(cc(c24)CC3)OCO5)c1OC.[Br-] |
CHEMBL4285932 | COc1ccccc1CC1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 |
CHEMBL4285933 | COCCCN1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1 |
CHEMBL4285934 | C=C1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)NCCNC(=O)c5cc(F)cc(F)c5)CC[C@]4(C)CC[C@]23C)C(C)(C)C1=O |
CHEMBL4285935 | CC(C)(C)c1ccc(C(=O)Nc2cc(O)cc(Cc3ccccc3)c2)cc1 |
CHEMBL4285936 | CCN1C(=O)C2C=CC=C3C(S(=O)(=O)Nc4cccc(S(N)(=O)=O)c4)=CC=C1C32 |
CHEMBL4286012 | Cc1nn(C(=O)OC(C)(C)C)c(N)c1-c1ccc(Cl)c(Cl)c1 |
CHEMBL4286013 | Cc1cccc2nc(N/N=C\c3cc(O)c(O)c(O)c3)sc12 |
CHEMBL4286014 | ClC1=C(CN2CCCCC2)CSc2ccc(Br)cc21 |
CHEMBL4286015 | O=C1/C(=C/c2ccc(O)c(O)c2)CN(C(=O)OCc2ccccc2)C/C1=C\c1ccc(O)c(O)c1 |
CHEMBL4286091 | O=[N+]([O-])c1ccc(S(=O)(=O)NCc2cc(-c3ccccc3)no2)cc1 |
CHEMBL4286092 | CCOC(=O)c1cnc(N2CCNCC2)n2nc(-c3ccco3)nc12 |
CHEMBL4286093 | CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1cccc2ccccc12 |
CHEMBL4286094 | COc1cc(OC)cc(C(=O)N/N=C2/C(=O)N(CC=C(C)C)c3ccccc32)c1 |
CHEMBL4286095 | Cc1ccc(CN2CCN(C(=O)O[C@H]3CC[C@]4(C)[C@H]5CC[C@@]6(C)[C@@H](C[C@@H]7O[C@]8(CC[C@H](C)CO8)[C@@H](C)[C@@H]76)[C@@H]5CC[C@@H]4C3)CC2)cc1 |
CHEMBL4286096 | COc1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)oc3ccccc3c2=O)c1 |
CHEMBL4286097 | O=C(c1ccc(-c2ccc3cccnc3c2)s1)c1cc(F)c(F)c(O)c1F |
CHEMBL4286175 | CCCCCCn1c(C(=O)/C=C/c2ccc(F)cc2)nc2ccccc21 |
CHEMBL4286176 | N#Cc1c[nH]c(C(=O)Nc2ccc(CCN3CCOCC3)cc2C2=CCCCC2)n1.O=C(O)C(F)(F)F |
CHEMBL4286177 | Cc1ccc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1 |
CHEMBL4286178 | O=C(/C=C/c1ccccc1)Nc1cc(Nc2ccc(O)cc2)ncn1 |
CHEMBL4286179 | O=S(=O)(c1ccncc1)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 |
CHEMBL4286180 | COc1cc(NC(C)CCCNC(=O)c2c(C)[n+]([O-])c3ccc(OC)cc3[n+]2[O-])c2ncccc2c1 |
CHEMBL4286181 | N#CC1(c2cc(Nc3nc(N[C@H]4CCC(F)(F)C4)nc(-c4ccnc(C(F)(F)F)n4)n3)ccn2)CC1 |
CHEMBL4286182 | COc1cc([C@@H]2c3cc4c(cc3[C@@H](c3nc5cc(F)ccc5s3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O |
CHEMBL4286274 | Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(Cc2ccncc2)c1=O |
CHEMBL4286275 | Cc1cc(O)n(-c2cc(C(=O)O)ccn2)n1 |
CHEMBL4286276 | COC(=O)c1ccc2c(c1)NC(=O)CN2C(=O)c1ccc(F)cc1 |
CHEMBL4286277 | Oc1ccc(OC(=S)Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)cc1 |
CHEMBL4286364 | CCCCCC1(C)SC(NC(C)=O)=NN1C(C)=O |
CHEMBL4286365 | OC(F)(F)CNc1nc(Nc2cc(F)cc(F)c2)nc(-n2ccc(C(F)(F)F)n2)n1 |
CHEMBL4286366 | Cn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2nc(NC(=O)c3cc(C#N)ccn3)ccc21 |
CHEMBL4286367 | Cc1ccc(CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 |
CHEMBL4286453 | CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@](C)(CNC(=O)c3ccncc3)[C@@H]1CC2 |
CHEMBL4286454 | Cn1ccc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(Br)cc5)c4=O)cc3F)ccnc21 |
CHEMBL4286455 | CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCN3CCCC3)cc2)n(CCCC)c1=O |
CHEMBL4286456 | CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3cccc(C)c3)cc2c1C(N)=O |
CHEMBL4286457 | CCn1c(Cc2ccccc2C(F)(F)F)nc(C(=O)NCc2ccccc2)c(O)c1=O |
CHEMBL4286458 | CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)cc2)C1.Cl.Cl |
CHEMBL4286548 | CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1(C#N)CC1 |
CHEMBL4286549 | CC(C)(C)OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5cccc(C(=O)O)c5)cc4)ccc3O2)CC1 |
CHEMBL4286550 | CN1CCN(c2ccc3c(Nc4cc[nH]n4)nc(-c4ccccc4)nc3c2)CC1 |
CHEMBL4286551 | CCc1cc(-n2ccnc2C)ccc1-c1ccc(-c2nnn[nH]2)cc1 |
CHEMBL4286552 | FC(F)(F)c1ccc(/C=N/Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 |
CHEMBL4286553 | COC(=O)c1cc2c3ccccc3n(Cc3ccc(Cl)cc3)c2c(-c2cn(C(C)=O)c3ccccc23)n1 |
CHEMBL4286626 | CCCCCCCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2CC(C)C |
CHEMBL4286627 | CCc1n[nH]c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2 |
CHEMBL4286628 | C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(N4CCOCC4)nc3)n2)C1 |
CHEMBL4286717 | CCC1(C)CC(=O)N(CCCCN2CCN(c3cccc4sccc34)CC2)C(=O)C1 |
CHEMBL4286718 | CC[C@H](Nc1nc(N[C@H](CC)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F |
CHEMBL4286719 | Cc1n[nH]c2c1C(c1ccc([N+](=O)[O-])cc1)C(C#N)=C(N)O2 |
CHEMBL4286720 | O=C(Nc1cc(Nc2ccc(N3CCOCC3)cc2)ncn1)c1ccc(F)cc1 |
CHEMBL4286798 | CCOc1ccc(-c2[nH]c3cc(OC)ccc3c2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 |
CHEMBL4286799 | O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc(=O)c2ccccc2o1 |
CHEMBL4286800 | COc1ccc(-c2cs/c(=N/N=C/c3ccc(C(F)(F)F)cc3)n2C)cc1 |
CHEMBL4286868 | COc1cc2nc(N3CCCCC3)nc(NC3CCN(Cc4ccccc4C)CC3)c2cc1OC |
CHEMBL4286869 | COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)N2CCNCC2)cc1 |
CHEMBL4286870 | CN1CCN(c2ccc(Nc3cc(NC(=O)/C=C/c4ccc(F)cc4)ncn3)cc2)CC1 |
CHEMBL4286871 | CCNc1cc(Nc2cccc(Cl)c2)ncn1 |
CHEMBL4286872 | O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)N(CCNC(=O)c1ccc(F)cc1)c1ccccc1)C(=O)O)C(=O)O |
CHEMBL4286949 | CN(C)CCCCOC(=O)Nc1ccc(Cn2nc(-c3ccccc3)c3ccccc3c2=O)cc1 |
CHEMBL4286950 | COc1ccccc1Sc1cc(=O)n(O)c(=O)[nH]1 |
CHEMBL4286951 | Cc1cn(CCCCOc2ccc3ccc(=O)oc3c2)cn1 |
CHEMBL4286952 | CCCCCc1ccc(C(=O)Nc2ccc3nc(N)n(CC)c3c2)cc1.Cl |
CHEMBL4286953 | O=c1cc(-c2ccccc2)oc2cc(OCCOCCn3cc(CNc4ccccc4)nn3)ccc12 |
CHEMBL4286954 | COc1cccc(COc2c(-c3ccc(OCCOCCn4cc(CN(Cc5ccccc5)Cc5cn(CCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7cccc(OC)c7)cc6)nn5)nn4)cc3)oc3ccccc3c2=O)c1 |
CHEMBL4286956 | COc1cccc(/C=C/C(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C(=O)C=C3[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]34C)C2(C)C)c1OC |
CHEMBL4286957 | CCCC[C@H](NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |
CHEMBL4287038 | C=CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(OC)cc2)cc1 |
CHEMBL4287039 | CCc1nn(C)c(CO/N=C/c2c(C)nn(C)c2Oc2ccc(Br)cc2)c1Cl |
CHEMBL4287040 | CC(C)N1CCC(Nc2ccc(CO)c([N+](=O)[O-])c2)C1 |
CHEMBL4287041 | COCCn1c(-c2ccc(C(C)C)cc2)cc(CN2CCOCC2)c1C |
CHEMBL4287042 | Cc1cccc(NC(=O)COC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)c1 |
CHEMBL4287124 | O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cnc(Cl)cn1 |
CHEMBL4287125 | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C |
CHEMBL4287126 | COc1ccc(CN(C(=O)CSc2nc3ccc(OC)cc3s2)c2cc(OC)c(OC)c(OC)c2)cc1 |
CHEMBL4287127 | C#CCCCC(=O)NCCNC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC(=C)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 |
CHEMBL4287128 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)[C@H](O)CCc2ccccc2)[C@H]1NC(C)=O |
CHEMBL4287129 | COc1cc(C2=NN(C(=O)c3ccccc3)C(c3ccc(Cl)cc3)C2)ccc1O |
CHEMBL4287130 | COc1cccc(COc2c(-c3ccc(OCCOCCN=[N+]=[N-])cc3)oc3ccccc3c2=O)c1 |
CHEMBL4287131 | CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3nnc(-c4ccccc4O)o3)C(=O)[C@@]12C |
CHEMBL4287132 | COC(=O)/C(=C/c1ccc(OC)cc1)CCCP(=O)(O)O |
CHEMBL4287209 | Nc1ccccc1NC(=O)c1ccc(CSC(=S)N2CCN(c3ccccc3F)CC2)cc1 |
CHEMBL4287210 | COC(=O)c1ccc(Cn2ccc3cc(NC(=O)OC4CCCC4)ccc32)c(OC)c1 |
CHEMBL4287211 | CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(=O)c4cscn4)CC3)n2c1 |
CHEMBL4287297 | Cc1ccc(Nc2c(N)oc3cnccc23)cc1Cl |
CHEMBL4287298 | CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCN3CCOCC3)cc2)n(CCC)c1=O |
CHEMBL4287299 | CNC(=O)O[C@@H](C#N)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C)on1 |
CHEMBL4287300 | CCC(=O)Nc1cccc(C(=O)/C=C/c2ccc(Cl)cc2)c1 |
CHEMBL4287301 | CC1(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)CC1 |
CHEMBL4287302 | N#Cc1cnc(Nc2cccc(Br)c2)nc1NC[C@@]12C[C@H]3C[C@@H](C1)[C@H](N)[C@H](C3)C2 |
CHEMBL4287373 | O=C(NS(=O)(=O)C1C(c2ccccc2)=NOC1c1ccccc1)c1ccc(Cl)s1 |
CHEMBL4287374 | CC(F)(F)c1cccc(-c2nc(Nc3ccnc(C4(C#N)CC4)c3)nc(NC3CCC(F)(F)C3)n2)n1 |
CHEMBL4287375 | CN1CCN(C(=O)c2ccc(NC(=O)Nc3nc4ccc(O)cc4s3)cc2)CC1 |
CHEMBL4287376 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNC(=O)C2CCC2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
CHEMBL4287377 | C[n+]1nn(-c2ccc(C#N)cc2)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F |
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