chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4287519 | Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2ccc(Br)cc2)c2c(N)ncnc21 |
CHEMBL4287520 | CCCNC(=O)Nc1ncnc2c1cnn2CCN1CCCCC1 |
CHEMBL4287521 | CN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)C(=O)NC1=S |
CHEMBL4287522 | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])o1)C(C)C |
CHEMBL4287607 | CC(C)(CO)Nc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1 |
CHEMBL4287608 | CC(C)S(=O)(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1 |
CHEMBL4287609 | CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c3ccccc3oc2c1 |
CHEMBL4287610 | CCC1Cc2cc(OCc3ccccc3)c(OC)cc2-c2cc(=O)c(C(=O)NO)cn21 |
CHEMBL4287701 | CCOc1ccc(-n2nnc3n[nH]c(NC45CC6CC(CC(C6)C4)C5)c3c2=O)cc1 |
CHEMBL4287702 | COc1cc(NC(C)CCCNC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])c2ncccc2c1 |
CHEMBL4287703 | O=C(CCc1nnc(-c2ccc(F)cc2Br)o1)Nc1ccc2c(c1)c1ccccc1n2CCF |
CHEMBL4287704 | Nc1nc(Oc2ccccc2)c2nn[nH]c2n1 |
CHEMBL4287705 | C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)CN6CCCCC6)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12 |
CHEMBL4287788 | CCCCCCC(O)(Cn1cncn1)c1cccc(F)c1 |
CHEMBL4287789 | Nc1oc2c(F)nc(F)cc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4287790 | CCOC(=O)c1cnn(-c2ccc(C)cc2)c1NC(=O)c1cc2cc(Br)ccc2oc1=O |
CHEMBL4287791 | C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(O)n2)n1)C1CC1 |
CHEMBL4287868 | C#CCOc1ccc(C(=O)c2ccc(NC(=O)C(=O)NCCc3ccc(OC)cc3)cc2)cc1 |
CHEMBL4287869 | CC1CC(c2ccc(C#N)c3ncccc23)CN(CC2CCN(C)C2)C1 |
CHEMBL4287870 | Cc1ccc(C(Nc2ncccn2)P(=O)(O)O)cc1 |
CHEMBL4287871 | O=C(Cc1ccc(Cl)cc1)c1cccc(O)c1O |
CHEMBL4287954 | N#Cc1ccc(OC2CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)cc1 |
CHEMBL4287955 | Fc1cccc(F)c1C#Cc1ccc2cccnc2c1 |
CHEMBL4287956 | FC(F)(F)c1ccc(/C=N/NC(=S)Nc2ccccc2)cc1 |
CHEMBL4287957 | O=C1C(O)=Cc2cn(CCO)c(=O)c3ccc(-c4ccccc4)c1c23 |
CHEMBL4287958 | COc1ccc(-c2nc(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)cc3c2[nH]c2ccccc23)cc1OC |
CHEMBL4288033 | C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-n2c(N)nc3ccccc32)n1 |
CHEMBL4288034 | CCc1ccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)cc1 |
CHEMBL4288035 | O=c1cc(Sc2ccc(O)cc2)[nH]c(=O)n1O |
CHEMBL4288036 | CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c3ccccc3oc2c1 |
CHEMBL4288123 | O=C(NCc1ccc(S(=O)(=O)N2CCNCC2)cc1)c1cc(Cl)ccc1O |
CHEMBL4288124 | O=C(O)CC1COc2cc(OCCCOc3cccc(Br)c3)ccc21 |
CHEMBL4288125 | Cc1ccccc1-c1ncnc2c1cnn2CCN1CCCCC1 |
CHEMBL4288126 | OC(Cn1cncn1)(Cn1c2ccccc2c2ccc(Br)cc21)c1ccc(F)cc1F |
CHEMBL4288206 | CN[C@H]1C[C@H]2[C@@H]3CC=C(c4cccnc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@H]12 |
CHEMBL4288207 | CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](F)(CF)[C@@H]1O)Oc1ccccc1 |
CHEMBL4288208 | O=[N+]([O-])c1cc(NC2CCN(Cc3cccc(OC(F)(F)F)c3)C2)ccc1CO |
CHEMBL4288209 | CC1=C(C(=O)O[C@H](CC#N)c2ccccc2)C(c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1 |
CHEMBL4288210 | Nc1cc(C(F)F)c(-c2nc(N3C[C@H]4C[C@@H]3CO4)nc(N3C[C@H]4C[C@@H]3CO4)n2)cn1 |
CHEMBL4288295 | COc1ccc(/C=C/C(=O)N2CCCCC2)cc1O |
CHEMBL4288296 | CC1(C)CC(=O)C(=CSc2ccccc2O)C(=O)C1 |
CHEMBL4288297 | CC1CC(C(=O)Nc2nc3cc(Br)ccc3s2)CC(C)(C)C1 |
CHEMBL4288298 | Cc1ccc(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1 |
CHEMBL4288299 | O=c1cc(-c2ccccc2C(F)(F)F)oc2ccc3ccccc3c12 |
CHEMBL4288375 | CCNc1cc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2C(F)(F)F)ccn1 |
CHEMBL4288376 | Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)C3CCCC3)CC1)cn2C |
CHEMBL4288377 | C=C(C(=O)O)[C@H]1C[C@]2(O)C(=C)CCC[C@]2(C)C[C@@H]1OC(C)=O |
CHEMBL4288378 | C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@@H]2OCCCn1cc(CSc2nnnn2C)nn1 |
CHEMBL4288379 | CC(C)(C)c1ccc(COc2ccc(Cn3cc(/C=C4\CC[C@@H]5[C@H]6CCCN7CCC[C@H](CN5C4=O)[C@@H]67)c4ccccc43)cc2)cc1 |
CHEMBL4288380 | Nc1cc(-c2ccc(C(F)(F)F)cc2)c2oc(-c3ccco3)nc2c1 |
CHEMBL4288381 | Cc1ccc(Cn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)cc1 |
CHEMBL4288462 | O=C(N/N=C/c1ccc(CSc2nc3ccccc3s2)cc1)c1ccncc1 |
CHEMBL4288463 | CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1C2C(C)c1nn[nH]n1 |
CHEMBL4288464 | COC(=O)[C@@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O |
CHEMBL4288465 | Cc1ccc(NS(=O)(=O)c2ccc3oc(=O)[nH]c3c2)c(C)c1 |
CHEMBL4288466 | C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(CN5CCN(Cc6cccc(OC)c6)CC5)CC[C@]4(C)[C@H]3CC[C@@]21C |
CHEMBL4288467 | CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CO)CCCNC(=N)N)C(C)C |
CHEMBL4288468 | CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(NS(C)(=O)=O)cn23)CC1 |
CHEMBL4288469 | COc1cc(CN2CCN(C[C@@]3(O)CC[C@@]4(C)[C@@H](CC[C@H]5[C@@H]6CCC(=O)[C@@]6(C)CC[C@@H]54)C3)CC2)ccc1C |
CHEMBL4288470 | CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCCC2C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)N(C)CC(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C |
CHEMBL4288553 | CCc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ccc(-c3ccccn3)cn2)s1 |
CHEMBL4288554 | Nc1nc(N2CCCC2)sc1C(=O)/C=C/c1ccc(Br)cc1 |
CHEMBL4288555 | OC12CC3CC(C1)CC(NCc1ccc(Br)s1)(C3)C2 |
CHEMBL4288556 | NC1=N[C@@]2(CO1)c1cc(-c3cncc(F)c3)ccc1Oc1cnc(Cl)cc12 |
CHEMBL4288648 | O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2/C1=N/c1ccc(O)cc1 |
CHEMBL4288649 | Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O |
CHEMBL4288650 | Fc1cc(F)cc(Nc2nc(N[C@@H]3CCC(F)(F)C3)nc(-c3cncc(C(F)(F)F)n3)n2)c1 |
CHEMBL4288651 | CCCCNc1nc(N)nc2c1CN(Cc1c[nH]c3ccccc13)CC2 |
CHEMBL4288652 | CC(=O)N1CCN(c2ccc(CO[C@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1 |
CHEMBL4288653 | CN([C@H](CN)C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F |
CHEMBL4288733 | O=C(Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)NCc1ccc(S(=O)(=O)C(F)(F)F)cc1 |
CHEMBL4288734 | COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)O)C(=O)OC2 |
CHEMBL4288735 | Cc1ccc(Nc2nc(-c3ccccc3)nc(N3CCNCC3)n2)cc1 |
CHEMBL4288736 | C[n+]1cc(O)c(C(=O)[O-])cc1-c1ccccc1 |
CHEMBL4288737 | COC(=O)/C=C/c1ccc(OC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](OC(=O)[C@@H](N)CC[Se]C)C(C)(C)[C@@H]6CC[C@]54C)[C@H]3C2)cc1.Cl |
CHEMBL4288738 | C=CCOc1c(OC)cc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1-c1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OCC=C |
CHEMBL4288739 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](... |
CHEMBL4288819 | Cc1ccccc1C(=O)N(CC(=O)NC1CCCCC1)Cc1ccc(C(=O)NO)cc1 |
CHEMBL4288820 | Cl.Nc1sc2c(Br)cccc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4288821 | c1nc(N2CCCCCC2)ncc1CNC12CC3CC(CC(C3)C1)C2 |
CHEMBL4288822 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCONC(=N)N)NC(=O)OCc1ccccc1)C1CCCCC1)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F |
CHEMBL4288823 | O=C(Cc1nsc2ccccc12)N/N=C/c1c(F)cccc1Cl |
CHEMBL4288824 | C=CC(O)c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(CC(C)O)ccc2OC)c1 |
CHEMBL4288825 | CCCC(=O)[C@@H](C)[C@H]1O[C@@](O)([C@H](C)C(=O)OC[C@H](C)[C@H]2CC[C@]3(C)C[C@H]4[C@@H]([C@H](O)C[C@H]4CO)[C@@](C)(O)C/C=C/23)[C@H](C)C[C@H]1C |
CHEMBL4288826 | O=C(OCc1ccc(F)cc1)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OCc2ccc(F)cc2)[C@H]1c1ccccc1 |
CHEMBL4283419 | O=[N+]([O-])c1ccc(-c2cc3c(Nc4cccc(Br)c4)ncnc3s2)cc1 |
CHEMBL4283420 | CCC1(CC)CC(C)(C)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1 |
CHEMBL4283421 | COc1ccc(C(=O)N2CCN(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 |
CHEMBL4283422 | CCCCCCCCOc1c(OC)cc(/C=N/n2cnnc2)c2c1CN1CCc3cc4c(cc3C1C2)OCO4 |
CHEMBL4283423 | CCn1c2ccccc2c2cc(C(=O)N3CCN(C)CC3)ccc21 |
CHEMBL4283424 | COc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12 |
CHEMBL4283425 | O=c1cc(-c2ccc(OCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)cc2)oc2ccc(F)cc12 |
CHEMBL4283501 | Cn1nc(O)c(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 |
CHEMBL4283502 | CCOC(=O)C1=C(N)Oc2cc3c(cc2C1c1cc(OC)c(OC)c(OC)c1)OCO3 |
CHEMBL4283503 | O=C(Nc1cncc(-c2cc(-c3cccnc3)cs2)c1)C1CC1 |
CHEMBL4283504 | Cc1cc(-c2ccc3c(c2)CCC3N2CCC(N(C)C(=O)N[C@@H](C)c3ccc(N)c(Cl)c3Cl)CC2)ncn1 |
CHEMBL4283505 | O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cnc(-c2ccc(-c3ccccc3)cc2)n1 |
CHEMBL4283591 | Cc1cn(CCCCCCCCOc2ccc3ccc(=O)oc3c2)cn1 |
CHEMBL4283592 | CC(C)=CC[C@@]12OC(C)(C)[C@H]3C[C@H](C=C4C(=O)c5c(O)cc6c(c5O[C@]431)C(C)(C)[C@@H](C)O6)C2=O |
CHEMBL4283593 | CCCCCOc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3CCCc2ccccc2)cc1.Cl |
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