chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL20865 | CCN(CCc1ccccn1)C1c2ccccc2Oc2ccccc21 |
CHEMBL20866 | OB(O)c1ccc(Br)cc1 |
CHEMBL20949 | N=C(N)NCC(O)C(=O)O |
CHEMBL20795 | CN1CCN(Cc2ccc(-c3nc4c5cnn(CCc6ccccc6)c5nc(N)n4n3)o2)CC1 |
CHEMBL20796 | O=C(O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2cc(Cl)ccc12 |
CHEMBL20881 | O=C(CCCCC1SCC2NC(=O)NC21)Nc1cccc2c1CC(N1CCC(c3ccccc3)CC1)C(O)C2 |
CHEMBL20882 | C=Cc1ccc(CN([C@H](Cc2cccs2)C(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1 |
CHEMBL20550 | NCCCCC(NC(=O)N(CCCl)N=O)C(=O)NCCCl |
CHEMBL20632 | CN(C)C1CCN(C2c3ccccc3Oc3ccccc32)CC1 |
CHEMBL20633 | [N-]=[N+]=NCc1cc(CN=[N+]=[N-])cc(C(=O)CC(=O)C(=O)O)c1 |
CHEMBL20634 | CN1C(C(=O)Nc2nccs2)=C(O)c2ccccc2S1(=O)=O |
CHEMBL20635 | O=C(O)CC/C=C\C[C@@H]1[C@@H](NS(=O)(=O)c2ccc(F)cc2)CC[C@H]1F |
CHEMBL20571 | COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C2CCCCC2O)CCC341 |
CHEMBL20572 | COc1ccc(-c2[nH]c3ccc(C)cc3c2CCC(=O)N2CCN(c3ccccc3OC)CC2)cc1 |
CHEMBL20573 | CCC(=O)/C=C/C=C\C(C)=O |
CHEMBL20656 | OC1CCCCC1N1CCC(CCC2CCN(C3CCCCC3O)CC2)CC1 |
CHEMBL20657 | OC1CCCCC1N1CCC(O)(c2ccc(Cl)cc2)CC1 |
CHEMBL20951 | CCCCn1c(=O)c2c(ncn2S(=O)(=O)Cc2ccccc2)n(CCCC)c1=O |
CHEMBL20953 | COC1(c2nccs2)CCc2ccc(OCc3ccc4ccccc4c3)cc21 |
CHEMBL20954 | O=C1c2ccc(CBr)cc2C(=O)c2nccnc21 |
CHEMBL20956 | CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O |
CHEMBL21047 | CC(C)(C)OC(=O)CN(CCN(CC(=O)OC(C)(C)C)Cc1ccccc1O)Cc1ccccc1O |
CHEMBL20971 | CCc1cccc2c(CCN(C)C)c[nH]c12 |
CHEMBL20972 | CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(Oc2ccccc2[N+](=O)[O-])cc13 |
CHEMBL21058 | O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CCP(=O)(O)c3ccccc3)CC2)[C@@H](c2cccc(F)c2)C1 |
CHEMBL21059 | CC(C)(C)C(=O)NCCCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1 |
CHEMBL20637 | O=C(O)Cc1nn(Cc2nc3cc(F)cc(F)c3s2)c(=O)c2ccccc12 |
CHEMBL20638 | CCCOC(=O)c1cn2c(n1)sc1ccccc12 |
CHEMBL20727 | CCN(CCNC(=O)c1cc(Cl)c(N)cc1OC)Cc1ccccc1 |
CHEMBL20729 | CC(C)(C)C(=O)NCCCCN1CCN(c2cccc(Cl)c2)CC1 |
CHEMBL21525 | COc1ccc(CN(CCN(C)CCCCNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c2ccccn2)cc1 |
CHEMBL20658 | O=C1CN2C[C@@H]3C(=O)N(CN4CCOCC4)C(=O)CN3C[C@@H]2C(=O)N1CN1CCOCC1 |
CHEMBL20659 | O=C(O)CC/C=C\CC1=CCC[C@@H]1NS(=O)(=O)c1ccc(F)cc1 |
CHEMBL20660 | Cc1cc(C(=O)Nc2ccc(N3CCCCC3=O)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1 |
CHEMBL21048 | NC(=O)c1cc(N(CCCl)CCCl)c(N)cc1[N+](=O)[O-] |
CHEMBL4434668 | CCN(CC)C(=O)c1ccc(C[C@@H](c2nc3ccc(C)cc3n2C)N2C(=O)CN(c3ccc(Oc4ccccc4)cc3)C2=O)cc1 |
CHEMBL4434669 | CC(=O)NCCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1.Cl |
CHEMBL4434670 | CC(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N(C)C |
CHEMBL4434671 | Cc1ccc2nc(Nc3nc(Nc4ccc(S(N)(=O)=O)cc4)ncc3C)sc2c1 |
CHEMBL4434672 | COc1c2c(c(OCC=C(C)C)c3occc13)O[C@]1(C=C2)O[C@H](COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O1 |
CHEMBL4434673 | CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(NC(=O)C(F)(F)F)c2)O[C@H](CO)[C@H](O)[C@@H]1O |
CHEMBL4434674 | COc1ncc(-c2cc(-c3ncc(CN4C[C@H](C)O[C@H](C)C4)o3)c3cn[nH]c3c2)cc1NS(C)(=O)=O |
CHEMBL21049 | O=C1c2ccccc2C(=O)c2cc(CO)ccc21 |
CHEMBL21050 | C[C@H]1CN=C(Nc2c(Cl)cccc2Cl)N1.Cl |
CHEMBL21051 | CC1(C)N=C(N)N=C(N)N1c1cccc(C(O)c2ccccc2)c1 |
CHEMBL21053 | Cn1c(=O)c2c(nc(-c3ccccc3)n2C)n(C)c1=O |
CHEMBL20779 | COc1cc(N)c(Cl)cc1C(=O)NC1CCN(C2CCCCC2)C1 |
CHEMBL20439 | CCCC(=O)OC1CCCCC1N1CCC(c2ccccc2)CC1 |
CHEMBL20440 | O=C(O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2c(F)cccc12 |
CHEMBL20441 | O=C(O)Cc1nn(Cc2nc3c(O)cccc3s2)c(=O)c2ccccc12 |
CHEMBL20442 | CN(CC(=O)NC(CC1CCNCC1)C(=O)c1nccs1)C(=O)[C@@H](CC1CCCCC1)NCC(=O)O |
CHEMBL20443 | N=C(N)SCCC(=O)O |
CHEMBL20731 | CN(C)C1CCCC1N(C(=O)C1CCCCC1)c1ccc(Cl)c(Cl)c1 |
CHEMBL20732 | CN(C)CCOC(=O)C1=C/C(=C\c2ccccn2)c2ccccc21 |
CHEMBL126 | CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 |
CHEMBL20751 | COc1ccccc1Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3 |
CHEMBL20752 | O=C1OC(n2cc(F)c(=O)n(C3OC(=O)c4ccccc43)c2=O)c2ccccc21 |
CHEMBL20483 | CCCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(CCC)c1=O |
CHEMBL1163510 | O=C(O)c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1 |
CHEMBL20780 | COc1ccc(S(=O)(=O)N(Cc2ccc(OC)c(C)c2C)[C@H](C)C(=O)NO)cc1 |
CHEMBL20781 | CC(C(=O)NCCCNCCCCN)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C |
CHEMBL20782 | FC(F)(F)c1cccc(-c2nccc3ncnn23)c1 |
CHEMBL20867 | Cc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1 |
CHEMBL20530 | CCCc1ccc2c(c1)c(OC)cc1nc(C(=O)c3ccccc3)cn12 |
CHEMBL20531 | CCCCn1c(=O)c2c(ncn2S(=O)(=O)c2ccc(OC)c(OC)c2)n(CCCC)c1=O |
CHEMBL20532 | O=C(CSc1nc2ccccc2s1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 |
CHEMBL4434730 | C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/NC(=O)COCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@H]4C[C@@H](O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O |
CHEMBL4434731 | COc1cc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)ccc1O |
CHEMBL4434732 | CC(C)(C)N1C(=O)C=C(c2ccccc2)S1(=O)=O |
CHEMBL20533 | O=NN(CCCl)C(=O)NC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F |
CHEMBL20534 | CCC(=O)/C=C\C=C\C(=O)c1ccccc1 |
CHEMBL20460 | CCCCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2nc3ccccc3s2)c1 |
CHEMBL20461 | OB(O)CCc1ccccc1 |
CHEMBL20462 | O=C1CCCCC1N1CCC(c2ccccc2)CC1 |
CHEMBL20552 | COC(=O)/C=C\C(=O)N[C@H]1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5 |
CHEMBL4434754 | CSCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(... |
CHEMBL4434755 | Cc1ccccc1/C=C1\CN(C(=S)NC(=O)c2ccccc2)C/C(=C\c2ccccc2C)C1=O |
CHEMBL4434756 | O=C(c1ccnc(Nc2nc3cnc(NC4CC4)cc3[nH]2)c1)N1CCC(F)(F)CC1 |
CHEMBL4434757 | COc1ccc(N(C(=S)NCCCn2cncc2C)C2CCC2)cc1OC |
CHEMBL4434758 | COc1cc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1S(C)(=O)=O |
CHEMBL4434759 | C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCC(=O)NCCCCCCNC(=O)Cn1cc(F)c(=O)[nH]c1=O)=C\CC[C@@]1(C)O[C@@H]21 |
CHEMBL4434760 | COc1ccc(Oc2nc(Nc3ccc(F)cc3)ncc2NC(N)=O)cc1 |
CHEMBL4434761 | CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3Br)cn(C)c(=O)c2[nH]1 |
CHEMBL4434762 | CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCCCN3C(=O)/C(=N/O)c4ccccc43)cc12 |
CHEMBL4434763 | O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CCCCC2)CC1 |
CHEMBL20553 | CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)C3CCN(Cc4ccccc4)CC3)cc21 |
CHEMBL20484 | COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)NO)cc1 |
CHEMBL20485 | N=C(N)NC(CC(=O)O)c1ccccc1 |
CHEMBL20486 | CCCCCCN=C(N)NCCC(=O)O |
CHEMBL20487 | COc1ccc(S(=O)(=O)N(Cc2sccc2Oc2ccccc2)[C@H](C)C(=O)NO)cc1 |
CHEMBL20574 | CC[C@H](C)[C@H](S)C(=O)N[C@@H](C)C(=O)N1c2ccccc2CC1C(=O)O |
CHEMBL20869 | CCCCCCC(CCCCCC)CCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC |
CHEMBL20957 | Nc1ccc(-c2ncon2)cc1 |
CHEMBL4434776 | COc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC |
CHEMBL4434777 | O=C(O)c1cn(C2CC2)c2c(cc(F)c3nn(CN4CCCC4)c(=S)n32)c1=O |
CHEMBL4434778 | NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3O)ccc2=O)cc1 |
CHEMBL4434779 | Nn1c(S)nnc1Cn1c(=O)cc(-c2ccccc2)c2ccc(Cl)cc21 |
CHEMBL3309475 | Nc1nccc(Oc2ccc(-n3cc(C(=O)NCc4ccc(F)cc4)ccc3=O)cc2F)c1I |
CHEMBL20618 | CCOC(=O)C(NCCNC(C(=O)OCC)c1ccccc1O)c1ccccc1O |
CHEMBL20619 | CCCCCCCCCCCC(=O)CCCCCCOCC(COP(=O)([O-])OC[C@H](C(=O)O)[N+](C)(C)C)OC |
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