chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4290211 | COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2cn(C3CC(n4cc(C)c(=O)[nH]c4=O)OC3CO)nn2)cc1 |
CHEMBL4290288 | Cc1cccc(-c2ccc3c(c2)nc(N)c2nc(CN4CCCC4=O)[nH]c23)c1 |
CHEMBL4290289 | CCCCc1cn(-c2ccc(C)cc2)n[n+]1Cc1ccccc1.[Br-] |
CHEMBL4290290 | Clc1ccccc1Cn1cnc(-c2cc(-c3cn[nH]n3)ccn2)c1Br |
CHEMBL4290291 | CC1(C)CC=C(c2cc(C(C)(C)NCCO)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1.Cl |
CHEMBL4290380 | 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](CCCCN)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](Cc1... |
CHEMBL4290381 | COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](C(=O)O)[C@@H](C)O)C(=O)OC2 |
CHEMBL4290382 | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCCC[P+](C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCCC[P+](C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CSCCC[P+](C)(C)C)C(=O)N[C@@H](CSCCC[P+](C)(C)C)C(N)=O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F |
CHEMBL4290383 | C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)C(=O)OCc2ccccc2)[C@@H]1CCC1=CCOC1=O |
CHEMBL4290384 | O=c1cc(-c2ccc(OCCCc3cn(CCOCCOc4ccc(-c5cc(=O)c6ccccc6o5)cc4)nn3)cc2)oc2ccccc12 |
CHEMBL4290385 | COC1CCCC(N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)C1 |
CHEMBL4290386 | O=C(O)CCc1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12 |
CHEMBL4290476 | Clc1ccc(CCNC2CCN(Cc3ccccc3)CC2)c(Cl)c1 |
CHEMBL4290477 | O=C(NNC(=O)c1cccs1)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1 |
CHEMBL4290478 | C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)/C=C/c4cccc(F)c4)C(=C)[C@@H]3C[C@H]12 |
CHEMBL4290479 | CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N1C(C(=O)O)C1C(=O)OCCCc1ccccc1 |
CHEMBL4290480 | COc1ccc(-c2nc3c([nH]2)c2c(c4ccccc43)OC(C)(C)CC2)cc1 |
CHEMBL4290554 | CC(CC#N)Nc1nc(Nc2ccnc(C(C)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1 |
CHEMBL4290555 | O=C(NO)c1ccc(-n2[se]c3ccccc3c2=O)cc1 |
CHEMBL4290556 | COc1cc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc(Cl)cc3)C2)ccc1O |
CHEMBL4290557 | COC(=O)/C(=C/c1ccc(C)cc1)CCCCP(=O)(O)O |
CHEMBL4290639 | Cc1cc(-c2nccc3c(Nc4cccc(Cl)c4F)c(N)oc23)ccn1 |
CHEMBL4290640 | CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CO/N=c1/ccn([C@]23C[C@H]2[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2[C@@H]4C[C@]4(n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]3O)c(=O)[nH]1 |
CHEMBL4290641 | CC(C)NC(=O)c1cc(Oc2ccc(/C=C/c3ccccn3)cc2)ccn1 |
CHEMBL4290642 | CCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)cc1 |
CHEMBL4290643 | CC(C)=CCC1=C(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)C(=O)c2ccccc2C1=O |
CHEMBL4290728 | Cc1c(NC(=O)c2cccc(C#N)c2)ccc2c1c(C1CCN(C(=O)C3CCCC3)CC1)cn2C |
CHEMBL4290730 | c1cc(-c2ccc3ncn(-c4ccc5[nH]cnc5c4)c3c2)ccn1 |
CHEMBL4290731 | Cc1ccc(NC(=O)CN(Cc2ccc(C(=O)NO)cc2)C(=O)c2cccc(N(C)C)c2)cc1 |
CHEMBL4290732 | CCOC(=O)c1cc2c(Br)cc(Br)c(O)c2nc1C |
CHEMBL4290818 | C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cncc(Cl)c2)n1)C1CC1 |
CHEMBL4290819 | COc1ccc(NS(=O)(=O)c2ccc(CNC(=O)c3cc(Cl)ccc3O)cc2)cc1 |
CHEMBL4290820 | COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)Cc6cn(C(=O)CCC7CCNCC7)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 |
CHEMBL4290821 | O=C(O)[C@H]1[C@H](c2ccccc2[N+](=O)[O-])[C@H](C(=O)O[C@@H]2CCCC[C@H]2c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] |
CHEMBL4290822 | NC1=N[C@@]2(CO1)c1cc(-c3cncc(C#CCO)c3)ccc1Oc1cnc(C3=CCOCC3)cc12 |
CHEMBL4290823 | C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C)=C2c1ccccc1 |
CHEMBL4290824 | CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)C(=O)O |
CHEMBL4290825 | C[C@]12SC3=CC1=C1CCCC1=C1C=C(S[C@@]12C)C(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C12CC4CC(CC(C4)C1)C2)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCN)NC(=O)[C@H](C12CC4CC(CC(C4)C1)C2)NC(=O)[C@H](CCCN)NC3=O |
CHEMBL4290826 | O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1)NCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1 |
CHEMBL4290827 | CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(N(C(C)C)S(C)(=O)=O)cn23)CC1 |
CHEMBL4290917 | CC(Cc1nsc(Nc2ccc(F)c(Cl)c2)n1)NC1CC(C)(C)NC(C)(C)C1 |
CHEMBL4290918 | CCN(CC)CC1=C(Cl)c2cc(F)ccc2SC1 |
CHEMBL4290919 | COc1cc(C(=O)NS(=O)(=O)c2cccc(Cl)c2)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCCC3)cc12 |
CHEMBL4290920 | CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)[n+]([O-])c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F |
CHEMBL4290921 | COc1ccc(-n2cc(/C=C3/Cc4cc(OC)c(OC)cc4C3=O)c(-c3cc4cc(Br)ccc4oc3=O)n2)cc1 |
CHEMBL4290922 | COc1cccc(-c2cc(C(=O)O)c(O)cn2)c1 |
CHEMBL4290923 | COc1ccc(C(=O)NC(=S)N(c2ccccc2)c2ccccc2)cc1 |
CHEMBL4291010 | CCCCCCN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(C)cc1 |
CHEMBL4291011 | CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](SC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O |
CHEMBL4291012 | CCCCCCn1c(-c2cc(-c3ccc(Cl)cc3Cl)nc(N)n2)nc2ccccc21 |
CHEMBL4291013 | O=C(O)c1ccc(-c2ccc(-n3ccnc3)cn2)cc1 |
CHEMBL4291014 | c1cc2c(s1)CCOC21CCN(Cc2ccc3c(c2)CCCO3)CC1 |
CHEMBL4291015 | CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCCN(CC)CC)cc2)n(CCCC)c1=O |
CHEMBL4291103 | CCOC(=O)c1c(C)oc2ncnc(Nc3cccc(Cl)c3)c12 |
CHEMBL4291104 | Cc1csc(NC(=O)c2ccc(CNc3cccc(Cl)c3)cc2)n1 |
CHEMBL4291105 | Cc1cccc(Nc2c(N)sc3ccccc23)c1C |
CHEMBL4291106 | CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@](C)(CC#N)[C@H](C(C)(C)C(=O)COC(=O)c6cccnc6)CC[C@]54C)[C@H]2[C@H]1OC3 |
CHEMBL4291107 | Clc1ccc(-n2cc(C(c3c[nH]c4ccc(Br)cc34)c3c[nH]c4ccc(Br)cc34)nn2)cc1 |
CHEMBL4291196 | CCCCNc1nc(N)nc2c1CN(C(=O)c1ccccc1)CC2 |
CHEMBL4291197 | CC(C)(C(=O)O)[C@@H](O)C(=O)NCCC(=O)O |
CHEMBL4291198 | CCCCc1nc(Cl)c(CCCOc2ccc(CC3SC(=O)[N-]C3=O)cc2)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1.[K+].[K+] |
CHEMBL4291199 | COC(OC)c1cc(N)ncc1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 |
CHEMBL4291200 | CNc1cc(Nc2c(F)c(F)cc(F)c2F)nn2c(C(=O)NC[C@](C)(O)CO)cnc12 |
CHEMBL4291275 | CCOP(=O)(OCC)C(Nc1ncccn1)c1cn(CC)c2ccccc12 |
CHEMBL4291276 | O=C(Cc1ccccc1F)c1ccc(O)c(O)c1O |
CHEMBL4291277 | CCCCCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)CO)c(C)c2)n1CC |
CHEMBL4291278 | CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3cccc(Cl)c3)cc2c1C(N)=O |
CHEMBL4291279 | CCOC(=O)c1cnc(N2CCN(Cc3ccccc3C(F)(F)F)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C |
CHEMBL4291280 | CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cnc(C)c6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O |
CHEMBL4291281 | COC(=O)[C@@]12[C@]3(O)O[C@@H]4C=C5C(=CC(=O)OC5(C)C)[C@H](C)[C@H](C[C@@]5(C)C(=O)O[C@@H](O[C@H]3C)[C@]51O)[C@]42C |
CHEMBL4291359 | CCNc1cc(Nc2cc(OC)ccc2OC)ncn1 |
CHEMBL4291360 | Fc1ccc(C(Cn2cncn2)OCCOC(Cn2cncn2)c2ccc(F)cc2F)c(F)c1 |
CHEMBL4291361 | Cc1cc(C)[n+](-c2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2O)c(C)c1.[O-][Cl+3]([O-])([O-])[O-] |
CHEMBL4291362 | O=C(O)/C=C/c1ccc2occ(C(=O)Nc3cccc(Cl)c3)c(=O)c2c1 |
CHEMBL4291363 | O=P(OCc1ccccc1)(OCc1ccccc1)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 |
CHEMBL4291441 | Cl.Nc1nc2cc(NC(=O)c3ccc(Br)c(Br)c3)ccc2n1CCCc1ccccc1 |
CHEMBL4291442 | Cc1ccc(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOc4ccc(-c5cc(=O)c6ccccc6o5)cc4)nn3)cc2)c(O)c1 |
CHEMBL4291443 | O=S1(=O)CCCCN1CC(O)Cn1c2ccc(F)cc2c2c(F)cccc21 |
CHEMBL4291444 | CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)O)cc1)C(=O)N1CCC[C@H]1C(=O)NC1Cc2ccccc2C1 |
CHEMBL4291445 | Cn1c(=O)n(Cc2cnc(N)s2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 |
CHEMBL4291528 | CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)Nc2cc(Cl)ccc2Cl)CC12CC2 |
CHEMBL4291529 | COc1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCCCOc5ccc(/C=C/C(=O)c6ccccc6O)cc5)nn4)cc3)oc3ccccc3c2=O)c1 |
CHEMBL4291530 | Cc1nccn1CCCCCCCCOc1ccc2ccc(=O)oc2c1 |
CHEMBL4291531 | c1ccc(C2=NOC(c3ccccc3)C2)cc1 |
CHEMBL4291532 | O=C(O)c1cn(CCCCCCO)nn1 |
CHEMBL4291533 | O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@@H]1COc1ccc(Cl)nc1 |
CHEMBL4291609 | O=C(N/N=C/c1ccc(O)cc1Br)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1 |
CHEMBL4291610 | Cc1cccc(C(=O)n2cc(C#N)c3cccnc32)c1 |
CHEMBL4291611 | CNc1cc(Nc2cccc(-c3ccccc3)c2)nn2c(C(N)=O)cnc12 |
CHEMBL4291612 | CC1CC(C(=O)Nc2nc3c(F)cc(Br)cc3s2)CC(C)(C)C1 |
CHEMBL4291693 | COC(=O)c1ccc2c(I)cc(C(=O)c3ccccc3)c-2cc1 |
CHEMBL4291694 | CCCCCCCCc1ccc(C(=O)CC[C@@H]2C[C@@H](O)CN2)cc1.Cl |
CHEMBL4291695 | CCCC(O)(Cn1cncn1)c1ccc(F)cc1F |
CHEMBL4291696 | Cl.Cl.N=C(N)Nc1ccc(Oc2cccc(NC(=N)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cc1 |
CHEMBL4291697 | CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(F)cc3F)CC2)cc(C(C)(C)C)c1O |
CHEMBL4291698 | C[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)(C(=O)C=C2[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]13 |
CHEMBL4291779 | O=C(O)c1ccc(N2C(=O)/C(=C/c3cccs3)SC2=S)cc1 |
CHEMBL4291780 | COc1cc(OC)c2c(=O)c(-c3ccc(OCC=C(C)C)c(OCC=C(C)C)c3)coc2c1 |
CHEMBL4291781 | CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(OCCCCCCCC(=O)NO)cc3)n2)cc1.Cl |
CHEMBL4291782 | O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)Nc1ccc(F)cc1)C(=O)O)C(=O)O |
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