chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4543527 | CCN(C)C(=O)/C=C/C(=O)c1ccc(F)cc1 |
CHEMBL4543528 | COc1ccc(NC(=O)c2cccc3c[nH]nc23)cc1Cc1ccccc1 |
CHEMBL4543529 | CCCCCCCC(=O)/N=c1\c2c3c(ccc2cc2n1CCc1cc4c(cc1-2)OCO4)OCO3 |
CHEMBL4543530 | Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4C[C@@H]5CCN[C@@H]5C4)cc3F)sc2n1.Cl |
CHEMBL4543531 | C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5ccc(O)cc5)cc4)CC3)cc2)O1 |
CHEMBL4543532 | CCOc1nc(CC)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1cc(F)c(-c2ccccc2C(=O)O)cc1F |
CHEMBL4543533 | C=c1ccoc1=C1NN=C(CNCCn2cc(C)cn2)O1 |
CHEMBL16289 | O=C(O)[C@@H]1C[C@H]2C[C@@H](c3ccccc3Cc3nnn[nH]3)CC[C@H]2CN1 |
CHEMBL16290 | CCOC(=O)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 |
CHEMBL3309343 | CSc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1 |
CHEMBL3309366 | NS(=O)(=O)c1ccc(-c2c([N+](=O)[O-])no[n+]2[O-])cc1 |
CHEMBL16313 | CCC(=O)c1c(O)n(O)c2cc(NC(=O)Nc3ccccc3)ccc12 |
CHEMBL16395 | CCCC1=C(C(=O)OCc2ccc(C(=O)N(C)C)cc2)C(c2cccc(C)c2)NC(=O)N1 |
CHEMBL16396 | C1=CCCCC1 |
CHEMBL16397 | Cc1c(F)c(N2CCC(N)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 |
CHEMBL16398 | CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccccc1 |
CHEMBL15856 | C=C1CC[C@H](O)C(O)/C1=C/C=C1\CCCC2(C)C1CCC2[C@H](C)CCCC(C)(C)O |
CHEMBL15859 | CCCC(=O)OC |
CHEMBL15860 | CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)O)c1ccccc1Cl |
CHEMBL15861 | C=CC[C@H](NC(=O)[C@@H]1C[C@@H](Cc2ccc(OC)cc2)c2c(Cl)nc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1 |
CHEMBL15863 | Cc1cc2c(s1)CN(C)CC2c1ccc(O)cc1 |
CHEMBL15864 | Cc1cc2c(s1)CN(C)CC2c1cccc(C(F)(F)F)c1 |
CHEMBL16091 | CCOC(=O)C(=O)Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1 |
CHEMBL16092 | O=C1CC(c2ccccc2F)Nc2cc3c(cc21)OCO3 |
CHEMBL16377 | CC(=O)c1c(O)n(O)c2cc(NC(=O)c3ccc4ccccc4c3)ccc12 |
CHEMBL16378 | O=C(O)C(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2O)cs1 |
CHEMBL16379 | CCOC(=O)C(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2O)cs1 |
CHEMBL16646 | CC(=O)NCC1CN(c2cccc(F)c2)C(=O)O1 |
CHEMBL16647 | CC(C)(C)c1cc(-c2nnc(SCC(F)(F)F)s2)cc(C(C)(C)C)c1O |
CHEMBL16648 | COc1cccc(COc2ccc(C3=NN(CCC#N)C(=O)CO3)cc2)c1 |
CHEMBL16649 | COc1cccc2oc(-c3ccc(C)cc3)cc(=O)c12 |
CHEMBL16650 | CCCCCCC[C@H](C[C@@H](O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C |
CHEMBL16651 | O=C(O)C(=O)Nc1nc(-c2ccccc2)cs1 |
CHEMBL16672 | CCCc1ccc2c(c1)CC=C(c1ccccc1)C(N1CCN(CC)CC1)=N2.O=C(O)/C=C/C(=O)O |
CHEMBL16673 | N#CCS(=O)(=O)OCCCl |
CHEMBL16674 | CC(C)Sc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1 |
CHEMBL16675 | O=C(O)CNC(=O)C(CC(=O)O)Cc1ccccc1 |
CHEMBL16676 | CC(=O)c1ccccc1NC(=O)/C=C/c1ccc(-c2nc3c(=O)n(Cc4ccccc4)c(=O)n(Cc4ccccc4)c3[nH]2)cc1 |
CHEMBL16677 | CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccccc4)cc3)[nH]c2n(CCC)c1=O |
CHEMBL16418 | C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)C(Cl)CC2(C)C1C(=O)CO |
CHEMBL16421 | O=c1c2c(oc(O)c1C(c1cccc(S(=O)(=O)Nc3ccccc3)c1)C1CC1)CCCCCC2 |
CHEMBL1744202 | Cn1cc(-c2csc(N=C(N)N)n2)cc1C=O.O=C(O)/C=C\C(=O)O |
CHEMBL16623 | N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)sc1=S |
CHEMBL16624 | Clc1ccc(C2=CCc3ccc(Cl)cc3N=C2N2CCNCC2)cc1.O=C(O)/C=C/C(=O)O |
CHEMBL4543382 | CCCS(=O)(=O)N1CCC(C(=O)N(C)C)CC1 |
CHEMBL16625 | Fc1ccc(C2=CCc3ccccc3N=C2N2CCNCC2)cc1.O=C(O)/C=C/C(=O)O |
CHEMBL3309399 | COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc([N+](=O)[O-])cc5)c(=O)c5ccccc45)cc3F)ccnc2cc1OCCCN1CCOCC1 |
CHEMBL16737 | COc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1 |
CHEMBL16738 | C=C(C)[C@@H]1CC[C@]2(COC(=O)CC(C)(C)CC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL16739 | Cc1c(N2CC[C@H](N)C2)c(F)cn2c(=O)c(C(=O)O)cc(CC(C)(C)C)c12 |
CHEMBL16740 | Cc1cc(O)ccc1NC(=O)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1 |
CHEMBL16741 | CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(=O)OC)cc4)cc3)[nH]c2n(CCC)c1=O |
CHEMBL16760 | CC(=O)C[C@@H](CC(=O)Oc1ccc(C#N)cc1)c1ccccc1 |
CHEMBL16762 | Oc1nnc(-c2ccc(OCc3ccccc3)cc2)o1 |
CHEMBL16763 | COC(=O)c1cccc(Sc2c(C)c(=O)[nH]c(=O)n2COCCO)c1 |
CHEMBL16764 | CC#CC/C=C\C=C\SCCCC(=O)OC |
CHEMBL3309400 | COc1ccc(-n2nc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCOCC6)c(OC)cc45)c(F)c3)c3ccccc3c2=O)cc1 |
CHEMBL16155 | NC(=O)C(=O)Nc1nc(-c2ccccc2)cs1 |
CHEMBL16157 | CCOC(=O)C(=O)Nc1nc(-c2ccco2)cs1 |
CHEMBL16159 | Cc1c(F)c(N2CCNCC2)c(Cl)c2c1c(=O)c(C(=O)O)cn2C1CC1 |
CHEMBL3309429 | COC(=O)[C@H](Cc1ccccc1)NC(=O)CSC1=C(C)C(=O)c2ccccc2C1=O |
CHEMBL16721 | CCc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 |
CHEMBL16722 | COc1ccc(CCCCOC(=O)[C@@H]2CCCCN2C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 |
CHEMBL16724 | C=CCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CC=C)c1=O |
CHEMBL16725 | CC(=O)NCC1CN(c2ccc(C(C)=O)c(Cl)c2)C(=O)O1 |
CHEMBL16470 | CN(C)CC(c1ccccc1)c1nnc2n1-c1ccc(I)cc1C(c1ccccc1)=NC2 |
CHEMBL16472 | C[n+]1cccc2cc(NC(=O)C(CCCN=C(N)N)NC(=O)c3ccccc3)ccc21 |
CHEMBL16766 | COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@H](OC(=O)NC(C)C)CC1 |
CHEMBL16491 | CC(C)(C)OC(=O)NCC(=O)N[C@@H](Cc1ccccc1)/C(O)=C(\C#N)c1ccc([N+](=O)[O-])cc1 |
CHEMBL16493 | CN(C)c1ccc(CNc2ccc(C3=NNC(=O)CC3)cc2)cc1 |
CHEMBL16494 | CN1C(=O)CCC2=C1CCc1cc(Br)ccc12 |
CHEMBL16160 | CCCc1cc(OC)c(O)c(C(=O)NCC2CCCN2CC)c1OC |
CHEMBL16246 | CN1Cc2sc(Cl)cc2C(c2ccccc2)C1 |
CHEMBL16247 | COc1cccc(CC(C)N)c1 |
CHEMBL16248 | CN1C(=O)CCC2=C1CCc1ccccc12 |
CHEMBL16249 | COc1cc(Cl)ccc1-c1nc(C(=O)NC(C)C)nn1-c1ccc(Cl)cc1Cl |
CHEMBL16250 | CCn1cc(C(=O)O)c(=O)c2c(C)c(F)c(N3CC(C)NC(C)C3)cc21 |
CHEMBL3309430 | COC(=O)[C@H](CC(C)C)NC(=O)CSC1=C(C)C(=O)c2ccccc2C1=O |
CHEMBL16446 | COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@H](NC(=O)CCc2ccccc2)CC1 |
CHEMBL16449 | COc1ccccc1C(=O)NCC1(c2ccccc2)CCOC(=O)CC1 |
CHEMBL16450 | COc1ccccc1C(=O)NCC(c1ccccc1)C(C)C |
CHEMBL16555 | C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc2ncccc2c1 |
CHEMBL16556 | C=Cc1cc(C(=O)O)c(=O)n2cc(F)c(N3CC[C@H](N)C3)c(C)c12 |
CHEMBL16557 | Brc1ccc2c(c1)CC=C(c1ccccc1)C(N1CCCCC1)=N2 |
CHEMBL16558 | CC(C)C(=O)NCC(C)(C)NCC(O)c1ccccc1 |
CHEMBL16559 | Cc1c(F)c(N2CCC(C)(CN)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 |
CHEMBL16495 | CCOC(=O)C(=O)Nc1nc(-c2ccc(N3CCCCC3)cc2)cs1 |
CHEMBL16579 | CCC(=O)c1c(O)n(O)c2cc(NC(=O)c3cnc4ccccc4n3)ccc12 |
CHEMBL16580 | O=c1c2c(oc(O)c1[C@H](c1cccc(NS(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2 |
CHEMBL16581 | CCCCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 |
CHEMBL16251 | CC(C)c1cc(/C=C2\SC(N=C(N)N)=NC2=O)cc(C(C)C)c1O |
CHEMBL16339 | O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3Cl)c1)C1CC1)CCCCCC2 |
CHEMBL16340 | O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c1)C1CC1)CCCCCC2 |
CHEMBL16535 | Cc1cccc(Sc2c(C)c(=O)[nH]c(=O)n2COCCO)c1 |
CHEMBL16536 | O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccc4ccccc4n3)c1)C1CC1)CCCCCC2 |
CHEMBL16538 | CS[C@H]1C[C@@H](C(=O)O)N(C(=O)CP(=O)(O)CCCCc2ccccc2)C1 |
CHEMBL16539 | Cc1ccc(N2CN3C(=N2)C(=O)Nc2ccccc23)cc1 |
CHEMBL16540 | CCC(=O)NCCNCC(O)c1ccccc1 |
CHEMBL16653 | CCCc1cc(N2CC(CNC(C)=O)OC2=O)ccc1C(C)=O |
CHEMBL16654 | O=C(NCc1ccc(C(F)(F)F)cc1)OCCCc1c[nH]cn1 |
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