chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4434803 | CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](CO)C(C)C |
CHEMBL4434804 | CN1CCCC(O)(C#Cc2cc(-n3ccc4cnc(N)nc43)ccn2)C1=O |
CHEMBL4434805 | CC1CN(C(=O)CC(C)(C)C)CCN1C(=S)Nc1ccc(Cl)cc1 |
CHEMBL18685 | N[C@@H](COCc1ccc(Br)cc1)Cc1c[nH]cn1 |
CHEMBL18686 | NCC(O)C1CCCCCCC1 |
CHEMBL18616 | COc1ccc(C(c2ccc(C(C)C)cc(=O)c2O)c2oc(CO)cc(=O)c2O)cc1 |
CHEMBL18617 | Cn1cnc2c(N(C(N)=O)c3c(F)cccc3F)nc(-c3ccccc3)nc21 |
CHEMBL18618 | c1ccc2sc(C3(N4CCCC4)CCCCC3)cc2c1 |
CHEMBL18704 | COc1ccc(-c2nc(S(=O)(=O)CC(C)=O)[nH]c2-c2ccc(OC)cc2)cc1 |
CHEMBL18459 | c1ccc2nc(COc3ccc(OCCCc4nnn[nH]4)cc3)ncc2c1 |
CHEMBL18460 | O=C(O)c1ccc(COc2ccc(OCCCc3nnn[nH]3)cc2)nc1 |
CHEMBL18462 | O=C(O)Cc1nc(-c2ccc(Cl)c(Cl)c2)oc1-c1ccoc1 |
CHEMBL18542 | CCCCCCC(O)CN |
CHEMBL18544 | COC1c2cc3ccccc3nc2-c2nc3ccccc3c(=O)n21 |
CHEMBL18393 | CSc1nc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]1 |
CHEMBL18394 | CCCc1cc(C)c2oc(Cc3ccc(OC)cc3)c(C)c2c1O |
CHEMBL1163493 | CC(C)=CC[n+]1cnc2c(ncn2[C@H]2CC[C@@H](CO)O2)c1N.[Br-] |
CHEMBL18483 | COc1ccc(-c2nc(SC(F)(F)F)[nH]c2-c2ccc(OC)cc2)cc1 |
CHEMBL18484 | CC1CN2C(=O)c3[nH]cnc3N(Cc3ccc(Cl)cc3)C2=N1 |
CHEMBL18687 | CCN(C(=O)c1cn(-c2ccc(OC)cc2)c2cc(OC)ccc2c1=O)c1cc(F)cc(F)c1 |
CHEMBL18688 | Oc1nc(-c2ccc(F)cc2)nc2ccccc12 |
CHEMBL18771 | COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(F)cc1 |
CHEMBL18772 | c1ccc2nc(N3CCNCC3)ccc2c1 |
CHEMBL18773 | CCCCCCCCCC(=O)CC(=O)C(=O)O |
CHEMBL18774 | COc1ccc(C(c2cc(C(C)(C)C)ccc2O)c2ccc(C(C)C)cc(=O)c2O)cc1 |
CHEMBL18705 | CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)c1ccccc1 |
CHEMBL18707 | NCC1(O)CCCCCCCCCC1 |
CHEMBL18708 | CC(/N=c1\c(O)c(O)\c1=N/c1ccc(S(C)(=O)=O)cc1)C(C)(C)C |
CHEMBL18793 | CCc1ccccc1-c1n[nH]c(-c2cccc(OC)c2OC)n1 |
CHEMBL18545 | NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O |
CHEMBL18546 | O=C(Nc1ccccc1)c1cc2ccccc2nc1O |
CHEMBL18547 | Cc1cccc(Oc2cc(NCc3ccco3)c(S(=O)(=O)[O-])cc2S(N)(=O)=O)c1.[K+] |
CHEMBL18548 | CC1(C)OC(/C=C/c2ccc(F)cc2F)=CC1=O |
CHEMBL18289 | Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@@H](C(=O)O)C(C)C)CCCC3)cc2)c1 |
CHEMBL18485 | CC1CCCC(C)[N+]1(C)CC(O)COC(c1ccccc1)c1ccccc1.[Cl-] |
CHEMBL18486 | O=CC1CCCCCCCC1 |
CHEMBL1075655 | CC(C)[C@H](NC(=O)c1coc(-c2ccccc2)n1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(F)cc1F |
CHEMBL18842 | C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(N)=C(c2c[nH]c3c(CC=C(C)C)cccc23)C(=O)C1=O |
CHEMBL18843 | CCCCC(O)CN |
CHEMBL18844 | CC(C)CN1C2=NCCN2C(=O)c2[nH]c(C(C)C)nc21 |
CHEMBL18775 | CCCCOc1cccc(OCc2ccc3ccccc3n2)c1 |
CHEMBL18776 | CCNCCCN1CCN(CCCNCC)CC1 |
CHEMBL18863 | CCCCCCC(C)OC(=O)CC(=O)C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-] |
CHEMBL18864 | c1cc(OCc2ccc3ccccc3n2)cc(-c2nn[nH]n2)c1 |
CHEMBL18883 | C[C@@H](C(=O)O)c1ccc(C[C@@H]2CCC[C@H]2O)cc1 |
CHEMBL18613 | CC1(c2ccccc2)OC(/C=C/c2ccncc2)=CC1=O |
CHEMBL18614 | COc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1 |
CHEMBL18290 | COc1cc2nc(-c3cccc(F)c3)nc(O)c2cc1OC |
CHEMBL18292 | NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccco2)cc1NCc1ccccc1.[K+] |
CHEMBL18293 | NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCCc2ccco2)cc1Cl.[Na+] |
CHEMBL18377 | CC1(O)OC(=O)C(Sc2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1 |
CHEMBL18845 | CC(C)C(=O)NC[C@@H]1C[C@H]1c1cccc2c1OC(CCCCc1ccccc1)N2 |
CHEMBL18846 | CC(C)C1Nc2cccc([C@@H]3C[C@H]3CNC(=O)C3CC3)c2O1 |
CHEMBL18847 | Oc1nc(-c2ccc3ccccc3c2)nc2ccccc12 |
CHEMBL18570 | Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@H](C)C(=O)O)CCCC3)cc2)c1 |
CHEMBL18571 | Oc1ccc2c(c1)-c1n[nH]cc1CC2 |
CHEMBL18865 | CC(C)S(=O)(=O)c1ccc(Cl)cc1C1NC(=O)NC1=O |
CHEMBL18866 | c1cc(OCc2ccc(OCc3nn[nH]n3)cc2)cc(OCc2ccc3ccccc3n2)c1 |
CHEMBL18595 | CCOc1ccc(-c2[nH]c(SC(F)(F)C(F)F)nc2-c2ccccc2)cc1 |
CHEMBL18596 | COC[C@H]1OC(=O)C(=C(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C |
CHEMBL18355 | CN1CCN(c2nc3ccccc3[nH]2)CC1 |
CHEMBL18357 | c1coc(CNCCCCCCNCCSSCCNCCCCCCNCc2ccco2)c1 |
CHEMBL18359 | COc1ccc(C(O)CNCCCCCCNCCSSCCNCCCCCCNCC(O)c2ccc(OC)c(OC)c2)cc1OC |
CHEMBL18442 | c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1 |
CHEMBL18443 | CCCS(=O)(=O)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 |
CHEMBL18444 | CCCCCCC(C)(O)CN |
CHEMBL18378 | COc1ccc(C23OCC24C2COC(c5cc(OC)c(OC)cc53)C24)cc1OC |
CHEMBL18380 | CCC(CC)CC(=O)c1c(C(=O)OC)c(-c2ccc(OC)c(OC)c2)c2c(OC)c(OC)c(OC)cc2c1O |
CHEMBL18381 | C(=C/c1cccc(-c2nn[nH]n2)c1)\c1cccc(OCc2ccc3ccccc3n2)c1 |
CHEMBL18465 | FC(F)C(F)(F)Sc1nc(-c2ccc(Cl)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]1 |
CHEMBL18572 | CC1(c2ccc(F)cc2)OC(/C=C/c2ccccn2)=CC1=O |
CHEMBL18573 | Cc1cc(F)ccc1-c1nc(N(C(N)=O)c2ccccc2Cl)c2ncn(C)c2n1 |
CHEMBL18575 | CC1(C)OC(/C=C/c2ccc3ccccc3c2)=CC1=O |
CHEMBL18667 | CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cc(Br)cc2C2CCN(C)CC2)cc1 |
CHEMBL18597 | c1cc(COc2ccc(OCc3ccc4ccccc4n3)cc2)cc(Cc2nnn[nH]2)c1 |
CHEMBL18689 | O=C1c2[nH]cnc2N(Cc2cccc(Cl)c2)C2=NCCN12 |
CHEMBL18690 | O=[N+]([O-])c1ccc(-c2nc(S(=O)(=O)C(F)(F)C(F)F)[nH]c2-c2ccc([N+](=O)[O-])cc2)cc1 |
CHEMBL18445 | C=CSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1 |
CHEMBL18446 | O=C(NCc1ccc2ccccc2n1)c1ccc(OCCCc2nnn[nH]2)cc1 |
CHEMBL18527 | CCOc1ccc(-c2[nH]c(S(=O)(=O)C(F)(F)C(F)F)nc2-c2ccccc2)cc1 |
CHEMBL18466 | CSc1nc(-c2ccc(C(F)(F)F)cc2)c(-c2ccccc2)[nH]1 |
CHEMBL18467 | CCCCCCOc1c(OC)cc(NC(C)CCCN)c2nc(C)ccc12 |
CHEMBL18468 | C=CCS(=O)(=O)c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1 |
CHEMBL18469 | COc1cc(C(C)=O)ccc1OCCCN1CCCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)C1 |
CHEMBL18549 | CCCCCCC(C)=O |
CHEMBL4434935 | CC(=O)Nc1ccc(C(=O)N2CCC[C@H]2B(O)O)c(F)c1 |
CHEMBL4434936 | O=C(Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21)Nc1ccccc1 |
CHEMBL4434937 | Cc1ccccc1OCc1cn(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)nn1 |
CHEMBL4434938 | CCOC(=O)C1=CN(C(=O)c2ccccc2)C=C(C(=O)OCC)C1c1cccc(C)c1 |
CHEMBL4434939 | COC(=O)c1ccccc1NC(=O)[C@H](CO)NC(=O)c1cnc2c(n1)c(=O)[nH]c(=O)n2C |
CHEMBL4434940 | N#CCCSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12 |
CHEMBL4434941 | CN(C)C(=O)c1ccc(N(Cc2ccc(F)cc2)C(=O)c2ccc(O)cc2)cc1 |
CHEMBL18668 | CC(C)CN1C2=NCCN2C(=O)c2[nH]nnc21 |
CHEMBL18669 | CCCCCCCCS(=O)(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1 |
CHEMBL18670 | COc1cccc(-c2nc(O)c3ccccc3n2)c1 |
CHEMBL18671 | c1cc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc(Cc2nnn[nH]2)c1 |
CHEMBL18754 | CNC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1 |
CHEMBL18691 | CCCCCOc1c(OC)cc(NC(C)CCCN)c2ncccc12 |
CHEMBL4434944 | Clc1ccc2nc(/C=C/C=C/c3ccncc3)oc2c1 |
CHEMBL4434945 | CC[C@@H]1C[C@@H](O)C[C@H]2c3cc(OCc4ccccc4)c(OCc4ccccc4)cc3CCN21 |
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