chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4286804 | O=c1c(OCc2ccccc2)c(-c2ccc(OCCOCCn3cc(-c4ccc(-c5cn(CCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7ccccc7)cc6)nn5)cc4)nn3)cc2)oc2ccccc12 |
CHEMBL4286805 | C=C1C[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)NCCNC(=O)Nc4ccc(OC)cc4)CC[C@]23C)C(C)(C)C1=O |
CHEMBL4286873 | O=C(CCCC1CCCCC1)N[C@H]1CCOC1=O |
CHEMBL4286874 | CCOC(=O)C1=C(N/C=N/c2nnc(S(N)(=O)=O)s2)Nc2[nH]nc(C)c2C1c1ccc(N(C)C)cc1 |
CHEMBL4286875 | O=C(Cc1ccc(F)cc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1 |
CHEMBL4286876 | COc1ccc(NC(=O)COc2ccc(C(=O)/C=C/c3cccs3)cc2)cc1OC |
CHEMBL4286877 | Cc1ccc(NC(=O)c2coc3ccc(/C=C/C(=O)O)cc3c2=O)cc1C |
CHEMBL4286878 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O |
CHEMBL4286958 | Fc1cccc(CNc2nc(NCc3ccncc3)nc(Oc3c(F)c(F)c(F)c(F)c3F)n2)c1 |
CHEMBL4286959 | COc1ccc(CC(=O)Nc2ccc(O)cc2C(=O)O)cc1 |
CHEMBL4286960 | NC(Cc1ccccc1)c1cn(C[C@H]2O[C@@H]3O[C@@H]4[C@@H](Cn5cc(C(N)Cc6ccccc6)nn5)O[C@H](O[C@@H]5[C@@H](Cn6cc(C(N)Cc7ccccc7)nn6)O[C@H](O[C@@H]6[C@@H](Cn7cc(C(N)Cc8ccccc8)nn7)O[C@H](O[C@@H]7[C@@H](Cn8cc(C(N)Cc9ccccc9)nn8)O[C@H](O[C@@H]8[C@@H](Cn9cc(C(N)Cc%10ccccc%10)nn9)O[C@H](O[C@@H]9[C@@H](Cn%10cc(C(N)Cc%11ccccc%11)nn%10)O[C@H]... |
CHEMBL4286961 | O=C1OC(O)c2cc(O)c(O)c3c(-c4ccccc4)ccc1c23 |
CHEMBL4286962 | CC(C)=CC[C@@H](OC(=O)CCCC[C@@H]1CCSC(c2ccccc2Cl)S1)C1=CC(=O)c2c(O)ccc(O)c2C1=O |
CHEMBL4286963 | N#CN[C@H]1C[C@H](O)c2ccc(-c3ncnc4[nH]ccc34)cc21 |
CHEMBL4286964 | CC(=O)N1N=C(c2ccco2)CC1c1cc2c([nH]c3ccccc32)c(-c2ccc(C(F)(F)F)cc2)n1 |
CHEMBL4287043 | CC(C)NC(=O)c1cc(Oc2ccc(/C=C/c3ccncc3)cc2)ccn1 |
CHEMBL4287044 | O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C1CCCC1 |
CHEMBL4287045 | CCOC(=O)c1cc2c(n1Cc1ccccc1)-c1nc(N)ncc1CC2 |
CHEMBL4287047 | O=C(c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)C(Cl)Cl |
CHEMBL4287048 | CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)Nc2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2O)[C@H](OC(C)=O)[C@H]1OC(C)=O |
CHEMBL4287133 | Nc1oc2c(-c3ccncc3)nc(F)cc2c1Nc1ccc(F)c(F)c1 |
CHEMBL4287134 | CCCCN(CCCC)CCCCCOc1c(-c2ccc(OC)c(OC)c2)oc2cc(OC)ccc2c1=O |
CHEMBL4287135 | CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@H](n4cc(COC(=O)[C@]5(C)CCC[C@]6(C)[C@@H]5CC[C@@]57CC(=O)[C@@](C)(CC[C@@H]65)C7)nn4)[C@@](C)(CC[C@@H]21)C3 |
CHEMBL4287136 | CCCCCCCCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCCCCCCCC)cc(-n2cc(-c3nc(-c4cn(-c5cc(C(=O)OCCCCCCCCCCCCCCCC)cc(C(=O)OCCCCCCCCCCCCCCCC)c5)nn4)nc(-c4cn(-c5cc(C(=O)OCCCCCCCCCCCCCCCC)cc(C(=O)OCCCCCCCCCCCCCCCC)c5)nn4)n3)nn2)c1 |
CHEMBL4287137 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N2CCSC2=O)C(=O)N2CCSC2=O)cc1 |
CHEMBL4287138 | CCC(C)CC(C)CCCCC[C@@H](O)CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C |
CHEMBL4287139 | C[C@H](CC(=O)N1CCC(O)(Cn2cnc(NCCCN(C)C)cc2=O)CC1)c1ccccc1 |
CHEMBL4287140 | 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... |
CHEMBL4287141 | C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cc(F)ccc34)n2)c(OC)cc1N(C)CCN(C)C |
CHEMBL4287142 | O=C(/C=C/c1cccc(OCc2ccccc2)c1)c1cccc(Br)c1 |
CHEMBL4287212 | Cc1c(C(=O)/C=C/c2ccc(Br)o2)cc2cccn2c1C(=O)c1ccccc1 |
CHEMBL4287213 | CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@](C)(CC)NC(C)=O)[C@H](C)CC)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)C(C)C |
CHEMBL4287214 | O=C1C=C(C2=CC(=O)c3ccccc3C2=O)C(=O)c2ccccc21 |
CHEMBL4287215 | CC1=C(C(=O)OCc2cccnc2)C(c2ccc(Br)cc2)C2=C(CCCC2=O)N1 |
CHEMBL4287216 | C=CC(=O)N[C@H]1CCN(c2ncc(C(N)=O)c(N)n2)C1 |
CHEMBL4287217 | Cc1sc2cc1C1=C(CCC1)c1cc(sc1C)C(=O)[C@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC2=O |
CHEMBL4287219 | COc1cc(NS(=O)(=O)c2ccccc2)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 |
CHEMBL4287303 | Fc1cccc(CNc2nc(NCC3CCCO3)nc(Oc3c(F)c(F)c(F)c(F)c3F)n2)c1 |
CHEMBL4287304 | Nc1nc2oc3ccc(C4CCCCC4)cc3c(=O)c2cc1C(=O)O |
CHEMBL4287305 | O=C(O)CCCC(=O)NC1CCCCCCC1 |
CHEMBL4287306 | O=C(N[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCOCC4)n3)c(Cl)cn2)CC1)C1CC1 |
CHEMBL4287307 | CCN(CC)CCOc1ccc2cc1Oc1ccc(cc1)CCc1cccc(OCCN(CC)CC)c1-c1ccc(cc1OCCN(CC)CC)CC2 |
CHEMBL4287378 | Fc1cccc(CNc2nc(NCc3cccnc3)nc(Oc3c(F)c(F)c(F)c(F)c3F)n2)c1 |
CHEMBL4287379 | CCCCc1nc(C)c(CC(=S)N(CC)CC)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 |
CHEMBL4287380 | CN(c1ncnc2[nH]ccc12)C1CCN(C(=O)CC#N)CC1 |
CHEMBL4287381 | O=C1OCc2cc(O)c(O)c3c(-c4ccccc4)ccc1c23 |
CHEMBL4287382 | Cc1cccc(Nc2ncnc3oc(C)c(C(=O)NCCO)c23)c1 |
CHEMBL4287383 | C[C@@H]1CC[C@H]2[C@@H](C)C(OCCN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)C[C@H]3CO)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 |
CHEMBL4287384 | CC(C)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(N)=O |
CHEMBL4287467 | C=CCCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)C(C)C)C(C)C |
CHEMBL4287468 | O=C(O)c1ccc(N(Cc2cccc(OCc3ccccc3)c2)C(=O)c2ccc(-c3ccccc3)cc2)cc1 |
CHEMBL4287469 | 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... |
CHEMBL4287470 | CCCCc1cc(C(=O)Cc2cc3ccccc3o2)c(O)cc1O |
CHEMBL4287471 | COc1cc2c(cc1O)CN(CCCCNC(=O)c1ccc(-c3ccccc3)cc1)CC2 |
CHEMBL4287547 | Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(C2(C(F)(F)F)CC2)cc1 |
CHEMBL4287548 | COc1ccc2[nH]c(C(=O)NCCC3CCN(Cc4ccccc4)CC3)cc(=O)c2c1 |
CHEMBL4287549 | COc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(N(C)C)nc2cc1OCc1ccccc1 |
CHEMBL4287550 | FC(F)(F)c1cccc(Cn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)c1Cl |
CHEMBL4287551 | COc1ccc(/C=C\c2ccc3c(c2)c(CO)cn3C)c(OC)c1OC |
CHEMBL4287645 | O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC2(CC1)OCCc1sccc12 |
CHEMBL4287646 | CCn1c(=O)n(Cc2nnc(C)s2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 |
CHEMBL4287647 | O=C(Nc1ccccc1F)Nc1ncccc1OCc1ccccc1 |
CHEMBL4287648 | Oc1ccc(OC(=S)Nc2ccc(Nc3ccc(C(F)(F)F)cc3)cc2)cc1 |
CHEMBL4287732 | CC(C)Nc1nc(NC(C)(C)C#N)nc(-c2cc(O)ccc2F)n1 |
CHEMBL4287733 | CN(C)c1ccc(C#Cc2c(F)cccc2F)nc1 |
CHEMBL4287734 | Cc1ccc2c(c1)C(Cl)=C(C=O)CS2 |
CHEMBL4287735 | CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4cccc(/C=C/CO)c4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C |
CHEMBL4287736 | O=C(CCc1ccc(O)cc1)c1c(O)c2ccccc2oc1=O |
CHEMBL4287737 | S=C(N/N=C/c1cccc2ccccc12)Nc1cccc2ccccc12 |
CHEMBL4287816 | COc1cc(C(=O)c2cnn(-c3ccc(Cl)cc3)c2)cc(OC)c1OC |
CHEMBL4287817 | COc1cc(CC(=O)N[C@@H]2CCc3ccc(-c4cn5c(n4)CCC5)cc32)ccc1C |
CHEMBL4287818 | CC(=O)c1sc(N/N=C2/C=C(Nc3ccccc3C)C(Nc3ccccc3C)=NC2=O)nc1C |
CHEMBL4287899 | Cc1cc(C)c(O)c(C)c1C |
CHEMBL4287900 | Cc1ccc(S(=O)(=O)N(C)c2ccc(N(CC(O)Cn3c4ccccc4c4ccccc43)S(C)(=O)=O)cc2)cc1 |
CHEMBL4287901 | CCCCNc1nc(N)nc2c1CN(C(=O)c1ccccn1)CC2 |
CHEMBL4287902 | Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)C3)nc(-c3nc(C(F)(F)F)cs3)n2)c1 |
CHEMBL4287903 | Cc1ccc(-n2nc(-c3ccccc3)cc2Cn2cnc3c(N4CCCCC4)ncnc32)cc1 |
CHEMBL4287981 | Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(Cl)cc3)ncc1CC2 |
CHEMBL4287982 | Cc1ccccc1OC(=O)OCCC(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(N)=O |
CHEMBL4287983 | COc1ccc2c(c1)-c1n[nH]c(/C=C3\C(=O)Nc4cc(Cl)ccc43)c1C2 |
CHEMBL4287984 | COc1cc2c(N3CCN(S(=O)(=O)C(C)C)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1 |
CHEMBL4287985 | c1cncc(-c2cc(-c3cncs3)cs2)c1 |
CHEMBL4288069 | CCOC(=O)CSc1nnc2c3nncn3c3ccccc3n12 |
CHEMBL4288070 | Cc1ccc(C2ON=C(c3ccccc3)C2S(=O)(=O)NC(=O)c2ccc(Cl)s2)cc1 |
CHEMBL4288071 | OC[C@H]1OC[C@H](B2OCCCO2)[C@@H](O)[C@@H]1O |
CHEMBL4288072 | C=C(CCCC(C)(C)OC)[C@H]1CC[C@]2(C)[C@@H]1[C@H](OC(=O)CCl)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)CCl)C(C)(C)[C@@H]3CC[C@]12C |
CHEMBL4288073 | CN(C)c1ccc(C(=O)N(CC(=O)NC(C)(C)C)Cc2ccc(C(=O)NO)cc2)cc1 |
CHEMBL4288153 | Nc1nc2oc3ccc(CCC4CCCCC4)cc3c(=O)c2cc1C(=O)O |
CHEMBL4288154 | Cn1c(=O)c2cc(S(=O)(=O)NC3CC3)ccc2n(C)c1=O |
CHEMBL4288155 | OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4cccs4)ncnc32)[C@H](F)[C@@H]1O |
CHEMBL4288156 | CCCCSc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 |
CHEMBL4288243 | C/C=C(\C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(C)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C |
CHEMBL4288244 | O=C(N1CCN(c2ncnc3[nH]cnc23)CC1)C1(c2ccc(Cl)cc2)CCNCC1 |
CHEMBL4288245 | COc1ccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1N |
CHEMBL4288246 | C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN1CCOCC1 |
CHEMBL4288247 | Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1SCC(=O)NCCN1CCN(C(=O)OC(C)(C)C)CC1 |
CHEMBL4288324 | C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2c(C(F)(F)F)cc3c(N)ncnc32)[C@@H]1O |
CHEMBL4288325 | C=CCc1ccc(O)c(-c2cc(CC=C)ccc2OC(=O)c2ccccc2)c1 |
CHEMBL4288326 | CCOP(=O)(OCC)C(Nc1ncccn1)c1ccccc1Cl |
CHEMBL4288327 | CCC1(CC)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc21 |
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