chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL7283 | CCNc1cccnc1N1CCN(Cc2cc3ccccc3[nH]2)CC1 |
CHEMBL7285 | C/C(=C\Cn1oc(=O)[nH]c1=O)c1ccc2oc(Cc3nc(-c4ccc(C(F)(F)F)cc4)oc3C)cc2c1 |
CHEMBL7017 | c1ccc2c(c1)CCCc1nc(-c3ccncc3)[nH]c1-2 |
CHEMBL7018 | CC#CCOc1noc2c1CNCC2.Cl |
CHEMBL7019 | CN(C)c1cccc2c(S(=O)(=O)Nc3cnc(Br)nc3)cccc12 |
CHEMBL3310371 | COc1ccc(NC(=O)NNC(=O)c2cc([N+](=O)[O-])c[nH]2)cc1 |
CHEMBL6947 | C/C(Cn1oc(=O)[nH]c1=O)=C(/C)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1 |
CHEMBL1163143 | C=C(COC)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)n6cncc6C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL6948 | CC1(C)N=C(N)N=C(N)N1c1cccc(C(F)(F)F)c1 |
CHEMBL1163155 | O=C(c1ccc(F)cc1)C1CCN(C(=O)c2cccc(F)c2)CC1 |
CHEMBL3310510 | CC(C)[C@@H]1NC(=O)[C@@H]2CCCCCSSCCCCC[C@H](NC(=O)[C@H]3CCCN3C1=O)C(=O)N2 |
CHEMBL7570 | CCC(O)c1cc(OCCCC(C)(C)C(=O)O)ccc1OCCCC(C)(C)C(=O)O |
CHEMBL7571 | CC(C)(C)C1CCc2nc(N)nc(N)c2C1 |
CHEMBL7572 | CC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1 |
CHEMBL7308 | O=C(N[C@@H](Cc1c[nH]c2ncccc12)C(=O)O)c1ccccc1Br |
CHEMBL7309 | CCCCCCCc1cc(O)cc(=O)o1 |
CHEMBL7310 | CC(C)NCC(O)COC(=O)c1ccc(N)cc1 |
CHEMBL7864 | CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCCO |
CHEMBL7865 | CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(CN)cc1)C(c1ccccc1)c1ccccc1 |
CHEMBL7953 | Oc1c(-c2ccsc2)nnc2nc3ccccc3n12 |
CHEMBL7957 | CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O |
CHEMBL7611 | CC(=O)[C@H]1O[C@@H](Oc2ccc(/C=C(/C)C(=O)N[C@H]3[C@@H](O)[C@@H]4OCO[C@@H]4[C@H](O)[C@@H]3O)cc2O)[C@@H](O)[C@@H]1O |
CHEMBL7612 | CC1(C)CC[C@]2(C(=O)OCC3CC3)CC[C@]3(C)C(C(=O)C=C4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]43C)C2C1 |
CHEMBL7614 | Cc1ccc(-c2nnc3nc4ccccc4n3c2O)s1 |
CHEMBL450 | CCC1(CC)C(=O)NC(=O)N(C)C1=O |
CHEMBL7615 | CC(=O)c1c(C2=NCC3(CN4CCC3CC4)O2)c2ccccc2n1C |
CHEMBL3310984 | CCCC(C)NS(=O)(=O)c1ccc(C)cc1 |
CHEMBL3310988 | Br.Cc1ccc(=N)n(Cc2cccc(F)c2)c1 |
CHEMBL3311001 | O=C1CCCc2nc(COc3ccccc3)sc21 |
CHEMBL3311004 | OCCNCc1ccc(OCc2ccccc2)c(Cl)c1 |
CHEMBL7635 | CC(=O)Nc1ccc(Cn2cnc3c(N(C)C)ncnc32)cc1 |
CHEMBL7636 | O=C(OC[C@H]1C[C@@H]2O[C@H]1[C@H]1C(=O)OC(=O)[C@@H]21)c1ccc(Oc2ccccc2)cc1 |
CHEMBL7637 | CCCC(=O)Nc1ccc(S(=O)(=O)c2cccc(OC)c2)cc1 |
CHEMBL7311 | O=C(O)c1cccc(OCCCOc2cc3c(cc2O)CCO3)c1 |
CHEMBL7312 | CC(C)(C)NCC(O)COC(=O)C1CCCC1 |
CHEMBL7313 | CC(C)(C)NCC(O)COC(=O)c1ccc(F)cc1 |
CHEMBL427 | CN(CCCl)CCCl |
CHEMBL7395 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/c2nn[nH]n2)C(C)(C)CCC1 |
CHEMBL7396 | CCCCc1nc2cnnc(O)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 |
CHEMBL7958 | CCCCCCCCCC(=O)c1c(O)cc(CCCCCCCCC)oc1=O |
CHEMBL7959 | CCOC(=O)Nc1ccc(Nc2cccc(OC)c2)cc1 |
CHEMBL7960 | Cc1cc(-c2c(F)cc3c(=O)c(Cc4cccc(O)c4)cn(C4CC4)c3c2F)cc(C)n1 |
CHEMBL7687 | O=C(O)Cc1ccc(OCCCOc2cc3c(cc2O)CCO3)cc1 |
CHEMBL7688 | COC(=O)C(C)(C)CCCOc1ccccc1OCCCC(C)(C)C(=O)OC |
CHEMBL3310851 | CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(C(F)(F)F)cc2)cc1 |
CHEMBL7349 | Cc1oc(-c2ccccc2)nc1COc1cccc(C#CC(C)n2oc(=O)[nH]c2=O)c1 |
CHEMBL7350 | CCc1nc(O)c2c(n1)Nc1ccccc1C2 |
CHEMBL7351 | Oc1cc2c(cc1CCCOc1ccc(Cl)cc1)OCC2 |
CHEMBL7352 | COc1ccc(Nc2cc3c(cc2Nc2ccc(OC)cc2)C(=O)NC3=O)cc1 |
CHEMBL7353 | CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1 |
CHEMBL3311009 | CC[C@H](C)c1ccccc1OCCCCN(CC)CC |
CHEMBL7639 | COc1ccc(CCNCC(O)C(=O)Oc2cccc3ccccc23)cc1OC |
CHEMBL7372 | COc1ccc2c(C)c([N+](=O)[O-])oc2c1 |
CHEMBL7373 | CC[C@@H]1C[C@H](C)c2cc3c(C(F)(F)F)cc(O)nc3cc2N1 |
CHEMBL7375 | COc1ccc(OC)c(CC2CCc3nc(N)nc(N)c3C2)c1 |
CHEMBL437 | Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 |
CHEMBL7397 | CCOC(=O)c1cccnc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 |
CHEMBL7398 | COc1cc(C(=O)Oc2ccc3[nH]c(C(=O)c4cc5ccccc5[nH]4)cc3c2)cc(OC)c1OC |
CHEMBL7399 | CCCc1cc2c(cc1O)CCO2 |
CHEMBL7484 | CCCOc1ccccc1C(=O)OCC(O)CNC(C)C |
CHEMBL7485 | CCCc1cc(=O)oc2c(C(=O)CC)c(OCC)c3c(c12)OC(C)(C)C=C3 |
CHEMBL7486 | Cc1cccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1 |
CHEMBL7689 | Cc1cc(-c2c(F)cc3c(=O)c(Cc4ccc(N(C)C)cc4)cn(C4CC4)c3c2F)cc(C)n1 |
CHEMBL7690 | Cc1cc(-c2c(F)cc3c(=O)c(Cc4cccc(O)c4O)cn(C4CC4)c3c2F)cc(C)n1 |
CHEMBL8687 | CCC[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CCC)C(=O)O[C@@H](C)C(=O)N1C |
CHEMBL7778 | O=C(N[C@@H](Cc1cccc2ccccc12)C(=O)O)c1ccccc1Br |
CHEMBL7779 | Cc1cccc(CC2CCc3nc(N)nc(N)c3C2)c1 |
CHEMBL3310853 | CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(Cl)cc2)cc1 |
CHEMBL7354 | COc1ccc2oc([N+](=O)[O-])cc2c1 |
CHEMBL7437 | CC(C)Nc1ccc(F)cc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 |
CHEMBL7438 | O=[N+]([O-])c1cc2ccccc2o1 |
CHEMBL7440 | CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)NN)s1)C(c1ccccc1)c1ccccc1 |
CHEMBL1163177 | CC1=C(CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(=O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 |
CHEMBL7441 | O=C(c1cnn2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1 |
CHEMBL3311015 | c1cc2cc(-c3ccc(-c4nc5ccc(C6=NCCN6)cc5[nH]4)cc3)[nH]c2cc1C1=NCCN1 |
CHEMBL433 | CCCC(CCC)C(=O)[O-].[Na+] |
CHEMBL434 | CC(C)NCC(O)c1ccc(O)c(O)c1 |
CHEMBL4559951 | O=C(CN1C(=O)C(=O)N(CCc2cccs2)C1=O)NC(=O)Nc1ccccc1F |
CHEMBL4559952 | COc1ccc(CCN(C(=O)OC2CCCN(C)C2)c2ccccc2)cc1OC |
CHEMBL4559953 | COC(=O)CCCCCC[C@H]1[C@@H](O)C[C@@H](OC(=O)c2ccccc2)[C@@H]1/C=N/NC(=O)c1ccncc1 |
CHEMBL4559954 | O=C1N2CC=C(c3cccnc3)C(C2)N1OS(=O)(=O)[O-].[Na+] |
CHEMBL7461 | CCOC(=O)C1=C(O)C(=O)N(CCc2ccccc2)C1 |
CHEMBL7462 | CC(C)(C)NCC(O)COC(=O)c1cccc2ccccc12 |
CHEMBL7463 | CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 |
CHEMBL7487 | COc1ccc(CCNCC(O)COC(=O)c2ccccc2)cc1OC |
CHEMBL7488 | COc1cc(NCC2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC |
CHEMBL7573 | CCOC(=O)c1ccc(N/C(S)=N/c2ccc3c(c2)C(C)(C)CC(C)(C)O3)cc1 |
CHEMBL7575 | O=C(/C=C/C=C/c1ccccc1)c1ccc(O)cc1 |
CHEMBL7780 | CCCCCCCCCCCC(=O)c1c(O)cc(CCCCCCCCCCC)oc1=O |
CHEMBL7781 | C=CCC1Oc2c(Br)cc(O)c(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 |
CHEMBL7782 | Cc1ccccc1-c1noc2c(Cl)c3c(cc12)CC(C(=O)O)O3 |
CHEMBL1163194 | CCOC(=O)/C=C\Oc1ccc(F)cc1 |
CHEMBL7866 | COC(=O)Cn1cc(-c2cccc(Cl)c2)c(=O)c2c(O)cc(OC)cc21 |
CHEMBL4553140 | O=S(=O)(c1ccc(F)cc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21 |
CHEMBL4553141 | COc1ccc(OC)c(-c2cn(-c3ccc(OC)c(OC)c3)nn2)c1 |
CHEMBL3310859 | CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(Br)c(F)c2)cc1 |
CHEMBL3310868 | C=CCc1cc(/C=C2\SC(=O)NC2=O)c(OC)cc1O |
CHEMBL7532 | CC(C)(C)C(=O)c1cccnc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 |
CHEMBL7534 | Cc1cc(-c2c(F)cc3c(=O)c(Cc4ccc(O)cc4)cn(C4CC4)c3c2F)cc(C)n1 |
CHEMBL39 | NCCc1c[nH]c2ccc(O)cc12 |
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