chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4286754 | O=c1[nH]c(SCc2cccc(I)c2)nc2ccccc12 |
CHEMBL4286755 | COc1ccc(C(=O)c2cn(CC3CCOCC3)c3ccc(OCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCCN)cc23)cc1 |
CHEMBL4286756 | CCn1c(C(=O)NCCC(=O)OC)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1 |
CHEMBL4286833 | O=C(O)c1ccc(N2CC3(CCN(Cc4cc(Cl)c(OC(F)(F)F)c(Cl)c4)CC3)OC2=O)cc1 |
CHEMBL4286834 | C#CCn1ccc2ccc(OC(=O)N(CC)CC)cc21 |
CHEMBL4286835 | O=C1CCc2cc(CCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc3c2N1CCC3 |
CHEMBL4286836 | O=C(Nc1cc(O)cc(Cc2ccccc2)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
CHEMBL4286907 | COc1ccc(C(=O)c2c(C)c(C(=O)/C=C/c3cc(OC)cc(OC)c3)cc3cccn23)cc1 |
CHEMBL4286908 | COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(C(C)(C)CO)C2 |
CHEMBL4286909 | CCCCOc1cccc(CCNCC(=O)N(C)C)c1.Cl |
CHEMBL4286910 | Fc1cc(/C=C/c2ccc(N3CCN(CC4CC4)CC3)cc2)cc(-c2ccncc2)c1 |
CHEMBL4286911 | CC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc(O)c(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC(C)(C)[C@@H]1O |
CHEMBL4286912 | Cc1nn(C)c(Oc2ccc(OC(F)(F)F)cc2)c1/C=N\OCc1c(Cl)c(-c2ccc(F)cc2)nn1C |
CHEMBL4286999 | N#CCCNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O |
CHEMBL4287000 | O=C1CC(c2ccncc2)Nc2ccccc21 |
CHEMBL4287001 | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(... |
CHEMBL4287002 | COc1cccc2cc(C(=O)c3[nH]c4ccccc4c3CCNc3ccc(-c4ccccn4)cn3)oc12 |
CHEMBL4287003 | CCOc1ccc(OCC)c(S(=O)(=O)NCCCn2ccnc2)c1 |
CHEMBL4287004 | COCCN1CCC(O[C@@H]2CCN(S(=O)(=O)c3ccc4c(c3)OCO4)C2)CC1 |
CHEMBL4287005 | CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C |
CHEMBL4287006 | O=C(NCc1ccccc1F)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 |
CHEMBL4287082 | CC1=C[C@H](O/C=C2/C(=O)O[C@H]3c4ccccc4C[C@@H]23)OC1=O |
CHEMBL4287083 | CCCn1cc(-c2csc(-c3cncc(NC(=O)C4CC4)c3)c2)cn1 |
CHEMBL4287084 | O=C(O)Cc1ccc2oc(-c3ccc(NC(=S)Nc4ccc(-c5nc6cc(CC(=O)O)ccc6o5)cc4)cc3)nc2c1 |
CHEMBL4287085 | Cc1nn(C(=O)c2ccc(N)cc2)c(C)c1Cl |
CHEMBL4287086 | Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOCCOc5ccc(-c6cc(=O)c7ccccc7o6)cc5)nn4)cc3)cc(=O)c2c1 |
CHEMBL4287087 | COc1ccc(Nc2nc(CC(C)NC3CC(C)(C)NC(C)(C)C3)ns2)cc1 |
CHEMBL4287173 | CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCN1CCN(c2cnccn2)CC1 |
CHEMBL4287174 | COc1cc2nc(N3CCCCC3)nc(NC3CCN(Cc4ccc(F)cc4)CC3)c2cc1OC |
CHEMBL4287175 | Cc1cc(C)n(C(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)n1 |
CHEMBL4287176 | CCOC(=O)c1ccc(Nc2cc(Nc3ccc(C(=O)OCC)cc3)ncn2)cc1 |
CHEMBL4287254 | COc1ccc(-c2nc(SC)ncc2C(=O)Nc2ccncc2)cc1OC |
CHEMBL4287255 | C#CCn1c(=O)n(CC#N)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 |
CHEMBL4287256 | O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nonc1O |
CHEMBL4287257 | COc1ccc(CN2C(=O)C(=O)c3cccc(-c4ccc(OC)cc4)c32)cc1 |
CHEMBL4287337 | COc1cccc(/C=C2\CCC/C(=C\c3ccc(O)c(Cl)c3)C2=O)c1OC |
CHEMBL4287338 | FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(Cc3ccccc3Cl)cn2)c1 |
CHEMBL4287339 | CN(CCNc1ccc2ccccc2n1)CCNc1ccc2ccccc2n1 |
CHEMBL4287340 | CCN1CCN(C2CCN(C(=O)COc3ccc4c(c3)CCC4=O)CC2)CC1 |
CHEMBL4287418 | O=C1Nc2ccccc2/C1=[N+](\[O-])c1ccccc1 |
CHEMBL4287419 | COc1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCCCOc5ccc(/C=C/C(=O)c6ccc(F)cc6O)cc5)nn4)cc3)oc3ccccc3c2=O)c1 |
CHEMBL4287420 | O=C(NCCc1ccccc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 |
CHEMBL4287421 | CN(C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](O)[C@]4(CO4)[C@@H]3C[C@@H]21.O=C(O)/C=C/C(=O)O |
CHEMBL4287422 | Cc1cc(Nc2nc(-c3ccccc3)nc3cc(N4CCC(C(=O)O)CC4)ccc23)n[nH]1 |
CHEMBL4287506 | CC(C)COc1ccc(-c2cn(C)c3cc(C(=O)NS(=O)(=O)C4CC4)c(F)cc23)cn1 |
CHEMBL4287507 | O=C(O)c1csc(Cl)c1 |
CHEMBL4287508 | Oc1ccc(OC(=S)Nc2ccc(Sc3ccc(C(F)(F)F)cc3)cc2)cc1 |
CHEMBL4287509 | CC(CC(=O)O)CC(=O)c1c(CCCc2ccccc2)n(C)c2ccc(Cl)cc12 |
CHEMBL4287592 | O=C(Nc1ccccc1F)Nc1ncccc1OCc1ccccc1Cl |
CHEMBL4287593 | CCn1cc(C(CC)(CC)c2ccc(OC(=O)CCC(=O)O)c(C)c2)cc1C(=O)NCC(C)(C)O |
CHEMBL4287594 | CCCCCCCCCCCCC/C(=N\O)c1cc(-c2cccc(F)c2)ccc1O |
CHEMBL4287684 | CCOC(=O)c1c(C)oc2ncnc(Nc3cccc(C)c3)c12 |
CHEMBL4287685 | NS(=O)(=O)c1ccc(O)c(NC(=O)Nc2cccc(Cl)c2)c1 |
CHEMBL4287686 | NC(=O)c1c(F)ccc(OCc2ccccc2)c1F |
CHEMBL4287687 | OC(Cn1cncn1)(Cn1c2ccc(Br)cc2c2cc(Br)ccc21)c1ccc(Cl)cc1 |
CHEMBL4287772 | COC(=O)[C@]1(Cc2ccc(O)c(CC3OC3(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1 |
CHEMBL4287773 | CN[C@@H](C)C(=O)N[C@@H](Cc1cc(Cl)cc(C(F)(F)F)c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
CHEMBL4287774 | O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(c2nc3ccccc3o2)CC1 |
CHEMBL4287775 | Cn1ccnc1C(CC(=O)O)c1ccc(OCC2COc3ccc(Cl)cc3O2)cc1 |
CHEMBL4287776 | CCOC(=O)Nc1sc2ccccc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4287853 | Cn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)C2c1ccc(Cl)cc1 |
CHEMBL4287854 | CCOc1cc(/C=C2\SC(=O)NC2=O)ccc1OCN1C(=O)c2ccccc2C1=O |
CHEMBL4287855 | COCCOCCOCOc1c(C(C)C)cccc1C(C)C |
CHEMBL4287856 | Cc1cc(=O)c(O)c(C(O)c2ccccc2F)o1 |
CHEMBL4287857 | CCOC(=O)c1cn(C(=O)c2cccc(C)c2)c2ncccc12 |
CHEMBL4287937 | Clc1cccc(N2CCN(CCCOc3ccc4ccccc4c3)CC2)c1Cl |
CHEMBL4287938 | COc1ccc(Br)cc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)cc1 |
CHEMBL4287939 | O=C(Nc1ncnc2c1cnn2CCN1CCCC1)C1CC1 |
CHEMBL4287940 | COCCCNCC(=O)N1CCc2sccc2C1c1ccccc1C |
CHEMBL4288017 | C#CCCCCOc1ccc(/C=C/C(=O)c2ccc(C)cc2O)cc1 |
CHEMBL4288018 | COC(=O)c1c(C)nc(C)c2c1C(=O)C=C(NC[C@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]1O)C2=O |
CHEMBL4288019 | CCc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccccc1F |
CHEMBL4288020 | CCOC(=O)Nc1oc2c(Br)nccc2c1N(C(=O)OCC)c1ccc(F)c(Cl)c1 |
CHEMBL4288106 | NCCCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O.O=C(O)C(F)(F)F |
CHEMBL4288107 | NC(=O)c1cccc(CNC2=NN=C(c3ccc4[nH]c(=O)[nH]c4c3)CS2)c1 |
CHEMBL4288108 | Cc1cc(-c2ccc3c(c2)CCC3N2CCC(N(C)C(=O)NCc3ccc(-c4cnccn4)c(Cl)c3Cl)CC2)ncn1 |
CHEMBL4288109 | c1ccc(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)cc1 |
CHEMBL4288110 | CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2cccc(Cl)c2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C |
CHEMBL4288192 | Nc1c(-c2nc(-c3cccs3)no2)nnn1-c1cccc(-c2ccccc2)c1 |
CHEMBL4288193 | CC(O)(CN1CCC(C)(C)S1(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21 |
CHEMBL4288194 | Cn1cc(C2CC(c3ccccc3)=NN2C(=O)c2cccnc2)c2ccccc21 |
CHEMBL4288195 | CCOC(=O)c1cccc(N2N=C(C)/C(=C/C3CCN(C(=O)OC(C)(C)C)CC3)C2=O)c1 |
CHEMBL4288196 | CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)NCCc5ccccc5)C[C@H]4[C@]3(C)CC[C@@]21C |
CHEMBL4288277 | Nc1oc2c(-c3ccnc(C(F)(F)F)c3)nccc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4288278 | CCCCCN(CCCCC)CCCCOc1c(-c2ccc(OC)c(OC)c2)oc2ccccc2c1=O |
CHEMBL4288279 | COC(=O)Cc1ccc2ccc(C(=O)c3ccc(C(F)(F)F)cc3)c-2cc1 |
CHEMBL4288280 | CCCCCCCCc1ccc(C(=O)CC[C@H]2C[C@H](CO)CN2)cc1.Cl |
CHEMBL4288281 | CCCCCC(O)(Cn1cncn1)c1ccc(F)cc1F |
CHEMBL4288282 | COc1ccc(CN2CCC(CCNC(=O)/C=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1 |
CHEMBL4288354 | CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Br)s3)N2C1=O |
CHEMBL4288355 | CCOC(=O)C1CCN(C(=O)c2cc3cc4c(cc3[nH]2)OCO4)CC1 |
CHEMBL4288356 | Cc1[nH]nc(N)c1-c1ccc2ccccc2c1 |
CHEMBL4288357 | CC(=O)N[C@@]1(C)C2CC[C@@]3(C)N[C@@H](CCl)C1CC3C2 |
CHEMBL4288358 | C[C@H]1[C@H](C)CC[C@]2(COC(=O)/C=C/c3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCCNC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL4288448 | C[C@@H](Nc1nc(NC2CCOC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1 |
CHEMBL4288449 | Nc1oc2cnccc2c1Nc1ccc(F)c(Cl)c1Cl |
CHEMBL4288450 | C(=C/c1c[nH]c2ccccc12)\c1cccc2cnccc12 |
CHEMBL4288451 | CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21 |
CHEMBL4288452 | COc1ccc(-c2oc3ccccc3c(=O)c2OCCCCCCN2CCN(C)CC2)cc1OC |
CHEMBL4288537 | O=C(O)c1ccnc(-n2nccc2-c2ccc(Cl)c(O)c2)c1 |
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