chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL23510 | Nc1nc(S(N)(=O)=O)c2[nH]cnc2n1 |
CHEMBL23601 | N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C(F)(F)F)CC[C@H]12)c1ccc(F)cc1 |
CHEMBL23602 | CCCCCCCCCCC(C)(C)C(=O)Nc1c(C)c(N(C)C)c(C)c2c1OC(C)(C)C2 |
CHEMBL3309519 | O=C1CCC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N1Cc1cccc(F)c1 |
CHEMBL23624 | Cc1cc(C)c(NC(=O)C(C)(C)CCCCCCOCC(C)C)c2c1CC(C)(C)O2 |
CHEMBL23625 | Cc1cc(Cl)cc(C(=O)Nc2nn[nH]n2)n1 |
CHEMBL4435104 | Cc1c(C(=O)Nc2cc(F)c(F)c(Cl)c2)sc(N)c1C#N |
CHEMBL4435105 | Cc1ccc(-c2csc(Cn3nc(CC(=O)NCCC(N)=O)c4ccccc4c3=O)n2)cc1 |
CHEMBL4435106 | O=C(O)CC1Cc2ccc(-c3cccc(OC(F)(F)F)c3)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1 |
CHEMBL4435107 | COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1C#CCN(C)C |
CHEMBL4435108 | Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)c1 |
CHEMBL4435109 | O=C(OC1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1)c1cccc([N+](=O)[O-])c1 |
CHEMBL4435110 | O=C(Nc1nnc(-c2ccncc2)s1)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12 |
CHEMBL4435111 | CC1(C)CC(=O)N(CC(=O)N2CCC(N3N=C(c4ccc(F)cc4)[C@H]4CC=CC[C@H]4C3=O)CC2)C(=O)C1 |
CHEMBL4435112 | COc1cc(-c2noc(C34CCC(NC(=O)OC(C)(C)C)(CC3)CC4)n2)cc(OC)c1OC |
CHEMBL4435113 | C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3Cc4c([nH]c5cc(O)ccc5c4=O)[C@H]3C[C@H]21 |
CHEMBL23626 | C=CCN(CC=C)C1(c2ccccc2)CCCCC1 |
CHEMBL23627 | C=CCN(CC)C1(c2ccccc2)CCCCC1 |
CHEMBL3309562 | C[C@H](O)CNc1nccc(-n2ccnc2C(=O)c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1 |
CHEMBL23560 | COc1ccc(C)c(NCc2cnc3nc(N)nc(N)c3n2)c1 |
CHEMBL23645 | NS(=O)(=O)c1ccc2oc3ccc(C(=O)O)cc3c(=O)c2c1 |
CHEMBL23646 | COc1ccc2c(c1)CC(Cc1ccncc1)C2 |
CHEMBL23647 | CC1(C(=O)NN)C(=O)Nc2cc3[nH]c(-c4ccncc4)nc3cc21 |
CHEMBL23667 | C[C@H](C[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(=O)O |
CHEMBL23668 | COC(=O)C(=N)/C=C(\O)c1cccc(Cl)c1 |
CHEMBL23669 | CCCC(C)n1c(CC)nc2c(-c3ccc(C(C)OC)cc3Cl)ccnc21 |
CHEMBL23670 | CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(CC)coc12 |
CHEMBL23671 | CC(CS)C(=O)N(CC(=O)O)SC1CCCC1 |
CHEMBL23672 | CC(=O)C1C(c2cccc3ccccc23)CC2CCC1N2C |
CHEMBL23603 | N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C(F)(F)F)CC[C@H]12)c1cccc(Br)c1 |
CHEMBL23604 | Cc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)cc1 |
CHEMBL24379 | COc1cc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N(CC(=O)O)C3CCCCCC3)cc2cc1OC |
CHEMBL24380 | CC1(C)OC(S)=Nc2ccc(-c3cccc(Cl)c3)cc21 |
CHEMBL23340 | Cc1cc(C)c(NC(=O)C(C)(C)CCCCCOc2ccccc2)c2c1CC(C)(C)O2 |
CHEMBL23341 | Cc1ccc2c(c1)CC(C(=O)O)N2C(=O)C(C)CS |
CHEMBL23342 | CCCC(C)n1c(CC)nc2c(-c3ccc(Cl)cc3Cl)ccnc21 |
CHEMBL23441 | NC(=O)c1c([N+](=O)[O-])ccc(N(CCCl)CCCl)c1[N+](=O)[O-] |
CHEMBL23648 | CN1CCC(CNCCCCNCC2CCN(C(=O)Cc3cccc4ccccc34)CC2)CC1 |
CHEMBL23368 | CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2cccc(C)c2)N2C1=N[C@@H]1CCC[C@@H]12 |
CHEMBL23369 | O=C(O)c1ccccc1Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
CHEMBL23370 | CCc1ccc(C#CC(O)(c2ccc(C#N)c(-c3cccc4ccccc34)c2)c2cncn2C)cc1 |
CHEMBL23390 | Cc1ccc(C(=O)c2ccc(OC(CCN(C)CC(=O)O)c3ccccc3)cc2)cc1 |
CHEMBL23392 | O=C(Cc1ccc([N+](=O)[O-])cc1)NCCNCC(O)COc1ccccc1 |
CHEMBL23393 | CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+] |
CHEMBL23394 | Oc1ccc2c(c1)CC(Cc1ccncc1)CC2 |
CHEMBL24381 | CS(=O)(=O)c1ccc(C2=C(c3cncc(Br)c3)C(=O)CC2)cc1 |
CHEMBL24383 | CCOC(=O)c1c(C)cc2cnn(-c3ccc(NC(C)=O)cc3)c(=O)c2c1C |
CHEMBL24462 | Oc1ccc2cccc(N3CCNCC3)c2c1 |
CHEMBL24463 | CCN(CC)CCn1nc2c3c(c(NCCN(C)C(=O)OCc4ccccc4)ccc31)C(=O)c1c(O)ccc(O)c1-2 |
CHEMBL3309520 | O=C1CCC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N1Cc1cccc(Cl)c1 |
CHEMBL23442 | C=C1CCC2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccc2c(c1)C(=O)C=CC2=O |
CHEMBL23443 | COc1cc(N(CC(=O)O)C(=O)C(C)CS)cc(OC)c1OC |
CHEMBL23444 | CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2ccc(C(=O)N(C)C)cc21 |
CHEMBL23554 | 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)CC=CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL23534 | CCCOc1ccc(N(CC(=O)O)C(=O)C(C)CS)cc1 |
CHEMBL23459 | COc1cc(NCc2cnc3nc(N)nc(N)c3n2)cc(OC)c1OC |
CHEMBL23460 | COc1cc(Cn2cncc2CCN2CCN(c3cccc(Cl)c3)C(=O)C2)ccc1-c1ccc(C(F)(F)F)cc1 |
CHEMBL23461 | NCC1C=CC(n2ccc(N)nc2=O)O1 |
CHEMBL23462 | Cc1c(C)c(S(=O)(=O)N(CCCCCCN2C(=O)c3ccccc3C2=O)OCCCN2C(=O)c3ccccc3C2=O)c(C)c2c1OC(C)(C)CC2 |
CHEMBL23486 | Nc1nc(O)c2ccn(C3C=CC(CO)C3)c2n1 |
CHEMBL23487 | CN1CC=C(CCc2ccc3ccccc3c2)CC1 |
CHEMBL23488 | CCOC(=O)Cc1c(C=O)[nH]c2cc(Cl)ccc12 |
CHEMBL23489 | CC(=O)N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(CS)C(=O)O |
CHEMBL23490 | O=C1CN(Cc2cncn2Cc2ccc(-c3ccc(F)cc3)cc2)CCN1c1cccc(Cl)c1 |
CHEMBL24720 | O=P(O)(O)C(O)c1ccccc1 |
CHEMBL695 | CN1C(=O)OC(C)(C)C1=O |
CHEMBL24721 | Cn1sc(=O)n(-c2ccc(Br)cc2)c1=O |
CHEMBL24722 | CCCCCCCCCCCCO |
CHEMBL24801 | COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1ccnc(Br)c1 |
CHEMBL24802 | CCCCc1nc2ccc(C(F)(F)F)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL23535 | CC(=O)N1CCN(C(=O)Cc2ccccc2)C(CN2CC[C@H](O)C2)C1 |
CHEMBL139 | O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl |
CHEMBL23536 | CC(C)N(CCC1(c2ccccc2Cl)C(=O)NCN2CCCCC21)C(C)C |
CHEMBL23537 | c1ccc(CN2CCC(n3nccc3-c3ccccc3)CC2)cc1 |
CHEMBL23538 | CCCCCCOc1ccc(N(CC(=O)O)C(=O)C(C)CS)cc1 |
CHEMBL23629 | CC(Oc1ccc(Cl)cc1)C(=O)O |
CHEMBL23463 | Oc1cc(N[C@H]2CC[C@H](NCc3ccc(Cl)c(Cl)c3)CC2)nc2ccccc12 |
CHEMBL23464 | CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(I)c1OC |
CHEMBL23561 | CCCCCCCCCCCCCCCC(=O)Nc1cccc2c1OC(C)(C)C2 |
CHEMBL23563 | c1nnn(C2CN3CCC2CC3)n1 |
CHEMBL23584 | Cc1c(CSc2cccc3ccccc23)cnc2nc(N)nc(N)c12 |
CHEMBL23585 | COC(=O)C(=O)/C=C(\O)c1cccc(Cl)c1 |
CHEMBL23586 | c1ccc(-c2ccc(CNCCCCCNCc3ccc(-c4ccccc4)cc3)cc2)cc1 |
CHEMBL23587 | N/C(=N\c1ccc(Cl)c(Cl)c1)Nc1nc(Nc2ccc(O)c(CN3CCCC3)c2)cc(C(F)(F)F)n1 |
CHEMBL4435237 | C[C@@]12COc3c(-c4ccccc4)cccc3[C@@H]1CCN2 |
CHEMBL4435238 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)C[C@H](N)C(=O)O)[C@@H](O)[C@H]1O |
CHEMBL4435239 | O=C1c2cccc3cccc(c23)C(=O)N1CCc1n[nH]c(=S)n1-c1ccccc1 |
CHEMBL23588 | O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1 |
CHEMBL24556 | Cc1cc2c(o1)c(C)cc1c(C)cc(=O)n(C)c12 |
CHEMBL24557 | CCCCc1oc2ccccc2c1Cc1ccc(-c2ccc(OCn3cnnn3)cc2)cc1 |
CHEMBL24558 | NCCc1c[nH]c(Cc2cccs2)n1 |
CHEMBL24635 | CC(=O)NCc1ccc(-c2csc(NC(=N)NCC3CCCCC3)n2)o1 |
CHEMBL23630 | CCc1nc2c(-c3ccc(C(F)(F)F)cc3Cl)ccnc2n1C(CC)COC |
CHEMBL23631 | CC(=O)N1CCN(C(=O)Cc2ccc([S+](C)[O-])cc2)C(CN2CC[C@H](O)C2)C1 |
CHEMBL23632 | CN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(Cc2nnn(C)n2)cc1 |
CHEMBL23633 | CC(C)c1cc2c(-c3ccc(F)cc3)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)nc2s1.[Na+] |
CHEMBL23565 | COc1ccc(Nc2ccccc2C(=O)O)cc1C(F)(F)F |
CHEMBL23649 | CS(=O)(=O)c1ccc(C2=C(Oc3ccccc3)C(=O)CC2)cc1 |
CHEMBL23650 | O=C1CN2CCc3cncn3Cc3ccc(CCCCC(F)(F)F)c(c3)Oc3ccc4cccc(c4c3)N1CC2 |
CHEMBL3309478 | CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(CCNC(=O)c3ccccc3)c(-c3cccc(C(F)(F)F)c3)c2)OC1(C)C |
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