chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL18937 | Cc1ccccc1C(OCC(O)CN1C(C)CCCC1C)c1ccccc1 |
CHEMBL18938 | CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1ccccc1 |
CHEMBL18940 | O=C(O)c1ccccc1Cn1nnc(-c2cccc(CSc3ccc4ccccc4n3)c2)n1 |
CHEMBL19228 | CN(CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1)S(=O)(=O)c1ccc2ccccc2c1 |
CHEMBL18958 | CC(=O)CCN(C(=O)c1ccccc1)C(=O)c1ccccc1 |
CHEMBL18959 | CC1CN2C(=O)c3c(ncn3C)N(Cc3ccc(Cl)cc3)C2=N1 |
CHEMBL18960 | CCC1Nc2cccc([C@@H]3C[C@H]3CNC(C)=O)c2O1 |
CHEMBL18961 | COc1ccc(-c2nc(C(=O)N3CCCN(C)CC3)sc2-c2ccc(OC)cc2)cc1 |
CHEMBL18962 | C=C([C@@H](O)C[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1)[C@H]1CC[C@H]2O[C@@H]([C@]3(C)CC[C@@H](Br)C(C)(C)O3)CC[C@]2(C)O1 |
CHEMBL18714 | CCCCNCC(=O)Nc1cccc2c1CN(C)CC2c1ccc(Cl)cc1 |
CHEMBL18798 | COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc([N+](=O)[O-])cc1 |
CHEMBL18799 | O=C1c2[nH]cnc2N(Cc2ccc(F)cc2)C2=NCCN12 |
CHEMBL18734 | CN1C(=O)c2ccccc2SSc2ccccc2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN=C(N)N |
CHEMBL18735 | C[C@H]1NCC[C@@H]1c1c[nH]cn1 |
CHEMBL18736 | CCOC(=O)C(C)(C)c1nc(-c2ccc(Cl)cc2)oc1-c1ccco1 |
CHEMBL18819 | CCOC(=O)c1ccc(N(/C=N/c2ccn(C3CSC(CO)O3)c(=O)n2)c2ccc(C(=O)OCC)cc2)cc1 |
CHEMBL19025 | CCC(C)/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1 |
CHEMBL19026 | CCCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1OC(CCCCc1ccccc1)N2 |
CHEMBL19027 | CS(=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O |
CHEMBL19028 | O=C(O)C(=O)CC(=O)c1ccc(C2CCCc3ccccc32)cc1 |
CHEMBL18963 | CC(/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1)c1ccc(OC(F)(F)F)cc1 |
CHEMBL19046 | CCCCCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O |
CHEMBL19048 | CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)CCC(=O)C(N)Cc1ccc(O)cc1)C(=O)O |
CHEMBL19049 | CNC(=O)NCc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1 |
CHEMBL19520 | CN(Cc1ccccc1)C[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1.O=C(O)C(F)(F)F |
CHEMBL18801 | Cc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1=O |
CHEMBL18893 | CCCCCC(C)=O |
CHEMBL18894 | COCC(O)COc1ccc(OCc2cccc(F)c2)cc1C(C)=O |
CHEMBL18895 | COCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1 |
CHEMBL18820 | CCCc1cc(Cl)c2oc(Cc3ccccc3)c(C)c2c1O |
CHEMBL18821 | N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NS(=O)(=O)c3cccc4nsnc34)C(=O)O)C2)cc1.O=C(O)C(F)(F)F |
CHEMBL18822 | CCOC(=O)COc1c(-c2ccc(OCC)c(OCC)c2)oc2cc(OCC)cc(OCC)c2c1=O |
CHEMBL18823 | OCC1CC(F)C(n2cnc3c(I)ncnc32)O1 |
CHEMBL18824 | NC[C@@H](O)c1ccc(O)c(O)c1 |
CHEMBL18916 | COc1ccc(C(c2ccc(C(C)C)cc(=O)c2O)c2ccc3cccnc3c2O)cc1 |
CHEMBL19029 | CC(C)c1ccc(C(c2ccc(C(=O)O)cc2)c2ccc(C(C)C)cc(=O)c2O)c(O)c(=O)c1 |
CHEMBL19118 | CCCCCCCCOC(=O)O[C@H]1C(O)[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@H]1OC |
CHEMBL19119 | C=CCC[C@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCC)O1 |
CHEMBL19120 | CCCCCCCCN1C2=NCCN2C(=O)c2[nH]cnc21 |
CHEMBL19121 | Cc1cc(Cl)nc(NC23CC4CC(CC(C4)C2)C3)n1 |
CHEMBL19050 | CCCC1Nc2cccc([C@@H]3C[C@H]3CNC(=O)C(C)C)c2O1 |
CHEMBL19143 | O=C(c1cnc2ccccc2c1)c1nc(O)c2ccccc2n1 |
CHEMBL19144 | CC(C)CN1C2=NCCN2C(=O)c2[nH]cnc21 |
CHEMBL19145 | COc1ccc(C(c2cc(O)ccc2O)c2ccc(C(C)C)cc(=O)c2O)cc1 |
CHEMBL18896 | Cc1nc(CC(=O)O)c(-c2ccco2)o1 |
CHEMBL18898 | Nc1ncc(Cc2cccc(Br)c2)c(N)n1 |
CHEMBL18626 | Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1CC#N |
CHEMBL18627 | CC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F |
CHEMBL18628 | COC(=O)c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1 |
CHEMBL18917 | CCCCCCCCCOc1c(OC)cc(NC(C)CCCN)c2nccc(C)c12 |
CHEMBL18918 | c1cc(COc2ccc(OCc3ccc4ccccc4n3)cc2)cc(-c2nn[nH]n2)c1 |
CHEMBL18919 | COC(=O)c1ccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c(OCc2nn[nH]n2)c1 |
CHEMBL1163498 | C[C@H]1C(=O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@@]21C |
CHEMBL19122 | COc1cc(/N=c2\c(O)c(O)\c2=N/C(C)C(C)(C)C)c2ncccc2c1 |
CHEMBL19213 | CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C |
CHEMBL19214 | COc1cc2cccc(CCCNC(=O)[C@H](CC(N)=O)NC(=O)C3(NC(=O)[C@H](Cc4ccc(CP(=O)(O)O)cc4)NC(C)=O)CCCCC3)c2cc1OC |
CHEMBL19216 | NCC(O)c1ccccc1 |
CHEMBL19217 | CCCCCC(=O)O[C@@H]1[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@@H](OC)[C@H]1OC(=O)CCCCC |
CHEMBL19218 | O=C(Nc1ccccc1)c1cc2cc(O)ccc2[nH]1 |
CHEMBL3310369 | CONC(=O)[C@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1 |
CHEMBL19146 | Cc1nc2c([nH]1)N(Cc1ccc(Cl)cc1)C1=NC(C)(C)CN1C2=O |
CHEMBL19229 | Cc1nc2c(n1C)C(=O)N1CC(C)N=C1N2Cc1ccc(Cl)cc1 |
CHEMBL19230 | CN(C)C(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O |
CHEMBL19231 | NS(=O)(=O)c1nn2cc(-c3ccccc3)nc2s1 |
CHEMBL19232 | C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@H](C(=O)O)N3CCCC3C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL18629 | CCCCC(c1cccc(O)c1)C(CCCC)c1cccc(O)c1 |
CHEMBL18630 | O=C(O)c1ccc2cc(O)c(O)cc2c1 |
CHEMBL18631 | Cc1ccccc1S(=O)(=O)NC(=O)NC(=O)CCCCn1nnc(-c2ccc(OCCCCc3ccccc3)cc2)n1 |
CHEMBL18715 | CCS(=O)(=O)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 |
CHEMBL18716 | CC(C)(N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O |
CHEMBL18717 | COc1cc(C23OCC24C2COC(c5cc6c(cc53)OCO6)C24)cc(OC)c1OC |
CHEMBL18649 | CCCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1 |
CHEMBL18650 | Cc1[nH]c2ccccc2c1C[C@@H](NC=O)NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)C(C)(C)N |
CHEMBL18651 | CC(C)c1ccc(C(c2ccc(C(C)C)cc(=O)c2O)c2cccc3ccccc23)c(O)c(=O)c1 |
CHEMBL18737 | O=C1CCCCCCC1 |
CHEMBL18942 | COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(N)cc1 |
CHEMBL18943 | Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(OCC#CCO)cc1 |
CHEMBL18944 | Cc1ccc(C#N)c(/C(O)=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1 |
CHEMBL3310428 | COc1cc(OC)c(/C=C2\SC(=O)NC2=O)cc1Br |
CHEMBL18964 | CCC(CC)c1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O |
CHEMBL18966 | Cc1ccc(COc2ccc3c(C)c(C)c(=O)oc3c2)cc1 |
CHEMBL18967 | COc1cccc(Cc2cnc(N)nc2N)c1 |
CHEMBL18968 | C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H](CC(=O)OC)C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL18969 | N#CCOc1ccc(OCc2cccc(Cl)c2)cc1CO |
CHEMBL18970 | NCC(O)C1CCCCC1 |
CHEMBL18718 | C[Si](C)(C)OC(C#N)C1CCCCCCCC1 |
CHEMBL18719 | C(=C(\c1ccccc1)N1CCN(CCCCc2ccccc2)CC1)\c1ccccc1 |
CHEMBL18803 | Cc1cc(F)ccc1-c1nc(N(C(N)=O)c2c(F)cccc2F)c2ncn(C)c2n1 |
CHEMBL18804 | CCCC(c1cccc(O)c1)C(CCC)c1cccc(O)c1 |
CHEMBL18805 | CCCCCCOc1c(OC)cc(NC(C)CCCN)c2ncc(C)cc12 |
CHEMBL18738 | COc1ccc2c(c1)c(CC(=O)OC(COC(C)=O)COC(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1 |
CHEMBL18740 | CCNC(=O)Nc1cccc2c1CN(C)CC2c1ccccc1 |
CHEMBL18741 | COc1ccc(C(c2ccc(C(C)C)cc(=O)c2O)c2c(O)c(C(=O)O)cc3ccccc23)cc1 |
CHEMBL18945 | CCC(CC)C(C#N)O[Si](C)(C)C |
CHEMBL18946 | CCCc1cc(Cl)c2oc(Cc3ccc(OC)cc3OC)c(C)c2c1O |
CHEMBL19030 | FC(F)C(F)(F)Sc1nc(-c2cccc(Cl)c2)c(-c2ccccc2)[nH]1 |
CHEMBL19032 | COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1 |
CHEMBL3310430 | COc1cc(OCC=C(C)C)c(Br)cc1/C=C1\SC(=O)NC1=O |
CHEMBL19605 | CCc1cc(C#N)ccc1C/N=c1\c(O)c(O)\c1=N/C(C)(C)C |
CHEMBL19606 | CC1(C)OB(/C=C/CP(=O)(O)O)OC1(C)C |
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