chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4288538 | O=S1(=O)C=C(Sc2nnc(-c3ccccc3Cl)o2)c2ccccc21 |
CHEMBL4288539 | O=c1cc(C#CC2CCCCC2)c2ccc(N3CCC(NCCc4ccccc4)CC3)cc2o1 |
CHEMBL4288540 | O=c1c(OCc2ccccc2)c(-c2ccc(OCCOCCOCCn3cc(CN4CCN(Cc5cn(CCOCCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7ccccc7)cc6)nn5)CC4)nn3)cc2)oc2ccccc12 |
CHEMBL4288541 | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3OC(=O)N[C@@H]3C2)cc1 |
CHEMBL4288542 | Nc1nc2oc3ccc(N4CCOCC4)cc3c(=O)c2cc1-c1nn[nH]n1 |
CHEMBL4288629 | CN1C(=O)C(NCCCCN)=C(c2cn(C)c3ccccc23)C1=O |
CHEMBL4288630 | CNC(=N)NCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
CHEMBL4288631 | O=C(/C=C/c1cccc(OCc2ccccc2)c1)c1ccc(Cl)c(Cl)c1Cl |
CHEMBL4288632 | FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3nccc(C(F)(F)F)n3)n2)CC1 |
CHEMBL4288633 | O=C(O)CCCCNS(=O)(=O)c1ccc(F)c2ccccc12 |
CHEMBL4288714 | COc1ccc(-c2cc(CSc3nc4ccccc4c(=O)n3-c3ccc(Br)cc3)on2)cc1 |
CHEMBL4288715 | CCN/C(SC)=C(/C#N)C(=O)Nc1ccc(OCC)cc1 |
CHEMBL4288716 | COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)Cn3cc(-c5cncn5C)nn3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC |
CHEMBL4288717 | C[C@H](N)[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O.O=S(=O)(O)O |
CHEMBL4288718 | O=S1(=O)CCCN1CC(O)Cn1c2cc(F)ccc2c2ccc(F)cc21 |
CHEMBL4288719 | Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)[C@@H]2OC(=O)N(C)C2=N)no1 |
CHEMBL4288720 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSCC[P+](C)(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSCCC[P+](C)(C)C)NC(=O)[C@H](CSCC[P+](C)(C)C)NC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(C)C=C(C)C1=C2)C(=O)N[C@@H](CSCCC[P+](C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.O=C([O-])C(F)... |
CHEMBL4288801 | CCC(C)C[C@@H](NC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1)C(=O)OC |
CHEMBL4288802 | N=C(N)NCCCNC(=O)c1cc2c(NCCOCCN)c3c(c(NCCOCCN)c2s1)C(=O)c1ccccc1C3=O |
CHEMBL4288803 | CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12 |
CHEMBL4288804 | Fc1cccc(CNc2nc(NCCCCc3ccccc3)nc(Oc3c(F)c(F)c(F)c(F)c3F)n2)c1 |
CHEMBL4288805 | CCOc1ccc(-n2nnc3n[nH]c(NC)c3c2=O)cc1 |
CHEMBL4288806 | Cn1c(=O)n(-c2ccccc2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 |
CHEMBL4288807 | c1ccc(COc2ncnc3[nH]nnc23)cc1 |
CHEMBL4283403 | CNC(=O)c1ccc(OCc2cc(C)ccn2)c(-c2ccc3c(c2)CCNCC3)c1 |
CHEMBL4283404 | CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)c1cccnn1 |
CHEMBL4283405 | O=C(Nc1ccc(N2CCOCC2)cc1)c1ccccc1SC1CCS(=O)(=O)C1 |
CHEMBL4283406 | CN(Cc1ccc(F)cc1)C(=O)CCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O |
CHEMBL4283486 | O=C(c1ccccc1Cl)c1sccc1-c1cccc(Cl)c1 |
CHEMBL4283488 | O=C1CCc2cc(CCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CCC3 |
CHEMBL4283489 | CCOP(=O)(OCC)C(Nc1cccc(C)c1)c1cc2cc(OC)ccc2[nH]c1=O |
CHEMBL4283490 | COc1ccc(-c2nc(C(F)(F)F)ncc2C(=O)NC2CC2)cc1OC |
CHEMBL4283575 | Cc1cccc(-c2noc(-c3ccc(F)c(F)c3)n2)n1 |
CHEMBL4283576 | C#CCCCCOc1ccc(/C=C/C(=O)c2cc(C)ccc2O)cc1 |
CHEMBL4283577 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cn(CCF)nn5)CC4)cccc3[nH]2)cc1 |
CHEMBL4283578 | COc1ccc(-n2c(C(=O)c3sc(Nc4ccccc4)nc3C)cnc2N)cc1 |
CHEMBL4283668 | CC(C)(C(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)N1CCCS1(=O)=O |
CHEMBL4283669 | CCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccc([N+](=O)[O-])cc2)C1=O |
CHEMBL4283670 | Cc1cccc(-c2ncnc3c2cnn3CCN2CCCCC2)c1 |
CHEMBL4283671 | CC(C)(O)/C=C/C(=O)[C@@](C)(O)[C@H]1C(O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)CC[C@]12C |
CHEMBL4283672 | COCCCOc1cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2c1C |
CHEMBL4283673 | CN(C)C/C=C/C(=O)Nc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O[C@H]1CCOC1 |
CHEMBL4283754 | COc1ccc(CCNC(=O)C(=O)NC2CCC2)cc1 |
CHEMBL4283755 | CCN1Cc2ccc(C(=O)N[C@@H](CCCNC(=N)CF)c3nc4c(OC)cccc4n3C)cc2C1=O |
CHEMBL4283756 | O=c1cc(-c2ccccc2)oc2cc(OCCOCc3cn(CCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)ccc12 |
CHEMBL4283757 | C#CCOc1cccc(-n2nnc(-c3nc(-c4cccs4)no3)c2N)c1 |
CHEMBL4283758 | 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(CN2C(=O)S/C(=C/C)C2=O)nn1 |
CHEMBL4283759 | O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2ccccc2I)[C@H]1c1ccccc1 |
CHEMBL4283760 | CC[C@H](Nc1nc(N[C@@H](CC)C(F)(F)F)nc(-c2ccnc(C(F)(F)F)n2)n1)C(F)(F)F |
CHEMBL4283842 | Clc1ccc(Nc2nc3c(s2)C(OC2CCCC2)CCC3)cc1 |
CHEMBL4283843 | COc1ccc(-c2ccc(OC)cc2OCc2ccccn2)cc1 |
CHEMBL4283844 | C=CC(=O)N1CCCN(c2cc(NCCC(=O)O)nc(-c3ccccn3)n2)CC1 |
CHEMBL4283845 | FC(CNC1CCc2ccccc2CC1)Cc1ccccc1 |
CHEMBL4283846 | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C... |
CHEMBL4283932 | COCCN(CC(O)Cn1c2cc(F)ccc2c2ccc(F)cc21)S(C)(=O)=O |
CHEMBL4283933 | CC(=O)Nc1cccc(C(=O)/C=C2/C(=O)Nc3ccccc32)c1 |
CHEMBL4283934 | 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(CSc2nnc(C)s2)nn1 |
CHEMBL4283935 | CCNC(=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 |
CHEMBL4283936 | CNc1ccccc(C(=O)/C=C/c2ccc(Br)cc2)c1=O |
CHEMBL4283937 | Cc1cc(=O)c(O)c(C(O)c2ccc(C#CC3CCCCC3)cc2)o1 |
CHEMBL4283938 | N=C(N)NCCNC(=O)c1cc2c(NCCNC(=N)N)c3c(c(NCCNC(=N)N)c2s1)C(=O)c1ccccc1C3=O |
CHEMBL4284008 | Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(F)cc1 |
CHEMBL4284009 | COc1cc(-c2nn(C)c(N)c2-c2ccc(SC)cc2)cc(OC)c1OC |
CHEMBL4284010 | CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)N4CCOCC4)CC[C@]23C)C1(C)C |
CHEMBL4284011 | C[C@]12CC[C@H](OC3OC[C@@H](O)[C@@H](O)[C@H]3O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O |
CHEMBL4284012 | N#CC(Cc1cccc2cnccc12)c1c[nH]c2ccccc12 |
CHEMBL4284013 | COC(=O)c1cc2c3ccccc3n(Cc3ccccc3Br)c2c(-c2cn(C(C)=O)c3ccccc23)n1 |
CHEMBL4284014 | Cc1cc(C#N)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1 |
CHEMBL4284095 | CCC1Cc2cc(OCCO)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21 |
CHEMBL4284096 | COc1ccc(/C=C/C(=O)/C=C/c2nc3ccccn3c2-c2ccc(OC)c(OC)c2)cc1 |
CHEMBL4284097 | Nc1cc(NC(=O)CN2CCCCC2)cc2nc(-c3ccco3)oc12 |
CHEMBL4284098 | COc1ccccc1-c1nnc(SC2=CS(=O)(=O)c3ccccc32)o1 |
CHEMBL4284182 | O=C1C2=C(OC(c3cn(-c4ccccc4)nn3)C2)C(=O)c2ccccc21 |
CHEMBL4284183 | O=C(/C=C/c1ccc(O)c(O)c1)NCc1cn(Cc2ccc(-c3ccc(Cn4cc(CNC(=O)/C=C/c5ccc(O)c(O)c5)nn4)cc3)cc2)nn1 |
CHEMBL4284184 | CCn1c(C(=O)N[C@@H](CO)CCCO)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1 |
CHEMBL4284185 | CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(S(=O)(=O)N4CCCC4)cn23)CC1 |
CHEMBL4284186 | Cc1ccc(/N=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1 |
CHEMBL4284187 | NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O |
CHEMBL4284266 | CCc1cccc(-c2nn3c(c2-c2ccc(OC)cc2)C(C)C(C)(C)C3)n1 |
CHEMBL4284267 | CCCCCCn1c(C(=O)/C=C/c2ccc(Cl)cc2)nc2ccccc21 |
CHEMBL4284268 | CCCCCCCCCCn1c(N)nc2cc(NC(=O)c3ccc(CCCCC)cc3)ccc21.Cl |
CHEMBL4284269 | Cc1cc(C)cc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)c1 |
CHEMBL4284357 | CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1cn2cccc(O)c2n1 |
CHEMBL4284358 | COc1ccccc1CN[C@H]1[C@@H](C)[C@@H]1c1ccccc1 |
CHEMBL4284359 | C[C@@H]1COCCN1c1cc(C2([S@+](C)[O-])CC2)nc(-c2ccnc3[nH]ccc23)n1 |
CHEMBL4284360 | C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)C(=O)OCc2ccccc2)[C@@H]1C/C=C1\C=COC1=O |
CHEMBL4284361 | CC(=O)/C=C/c1cnc(C)c2c1COC(C)(C)O2 |
CHEMBL4284362 | O=C(NOC1CCC1)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1 |
CHEMBL4284363 | COc1ccc2cc(C3=C[C@]45C[C@@H]6C[C@H](O[C@@]6(C)C4)[C@H]5[C@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)C3=O)ccc2c1 |
CHEMBL4284443 | CC(C)c1cc2c(=O)c3cc(C(=O)O)c(N)nc3oc2cc1F |
CHEMBL4284444 | Cc1cc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc(C)c1O |
CHEMBL4284445 | COc1ccc([C@@H]2C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H]([C@H](C)C[C@@H]3CC[C@@H](O)[C@H](OC)C3)CC(=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/2C)c(OC)c1 |
CHEMBL4284446 | CN(O)C(=O)CCCP(=O)(OCc1ccc(OC(=O)c2ccccc2)cc1)OCc1ccc(OC(=O)c2ccccc2)cc1 |
CHEMBL4284447 | Cc1nc(Nc2ncc(N3CCN(C)[C@H](C)C3)c(Nc3cc(C)n(C)n3)n2)cc(C2CC2)c1F |
CHEMBL4284448 | O=C(CCC(CCCC(=O)Nc1ccccc1)Cc1ccccc1)NO |
CHEMBL4284530 | CCOC(=O)C1=C(N)Nc2[nH]nc(C)c2C1c1ccc(N(C)C)cc1 |
CHEMBL4284531 | COc1ccc(S(=O)(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1C |
CHEMBL4284532 | CC1(C)CC(C)(C)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1 |
CHEMBL4284533 | O=C(O)CN1C(=O)/C(=C/c2nc3ccccc3n2Cc2ccc(F)c(F)c2)SC1=S |
CHEMBL4284608 | Nc1oc2c(-c3ccnc(C(=O)Nc4ccccn4)c3)nccc2c1Nc1ccc(F)c(Cl)c1 |
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