chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL11677 | CN(C)S(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl |
CHEMBL11967 | CSCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O |
CHEMBL11700 | CCN(CC)CCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O |
CHEMBL11702 | CC/C(=C(/Cc1ccc(OCN2CCOCC2)cc1)c1ccccc1)c1ccccc1 |
CHEMBL11996 | CC1(C)CC1C(=O)N/C(=C\CCCSCC(N)C(=O)O)C(=O)O |
CHEMBL11724 | N#Cc1ccc(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)cc1 |
CHEMBL11725 | COC(=O)Nc1nc2cc(C(=O)NCCc3ccc(NC(=O)c4ccc5[nH]c(NC(=O)OC)nc5c4)cc3)ccc2[nH]1 |
CHEMBL11726 | CC[C@H](NC(=O)C(CSC(=O)c1ccccc1)C(C)c1ccccc1)C(=O)O |
CHEMBL11727 | CC(=O)NC1CCCCC1 |
CHEMBL11728 | C/C=C(\NC(=O)CC1CC2CCC1C2)C(=O)O |
CHEMBL11729 | CCCN(CCC)C1Cc2cccc3oc(=O)n(c23)C1 |
CHEMBL11655 | CNC(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1 |
CHEMBL11656 | O=S(=O)(Nc1nc2nc3c(c(O)n2n1)CCC3)c1ccc(Cl)cc1 |
CHEMBL11657 | CCCN(CCC)CCCCc1cc(Cl)ccc1OCCc1ccccc1.O=C(O)C(=O)O |
CHEMBL11658 | CCCCCCCCCCCCNC(=O)NCC(C)(C)C(C)(C)C |
CHEMBL11678 | Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1S(=O)(=O)N1CCOCC1 |
CHEMBL11862 | Oc1cc2c(cc1O)CNCC2 |
CHEMBL11768 | Fc1ccc(CN2C3CCC2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1 |
CHEMBL11769 | CCn1ccccc1=O |
CHEMBL11770 | C=CCN1CC[C@@H]2Cc3cccc(OC)c3C[C@H]21 |
CHEMBL11771 | Oc1cccc2c1C[C@H]1CCN(CC3CC3)[C@@H]1C2 |
CHEMBL1163385 | COc1cccc(C[S+]([O-])CCNC(=O)c2c(Cl)cccc2Cl)c1 |
CHEMBL11704 | COC(=O)CCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O |
CHEMBL11789 | CCOC(=O)N1CCN(S(=O)(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2Cl)CC1 |
CHEMBL11790 | Cn1c(Cc2[nH]cc(CCC(=O)O)c2CC(=O)O)c(CCC(=O)O)c(CC(=O)O)c1Cc1[nH]c(Cc2[nH]c(CO)c(CC(=O)O)c2CCC(=O)O)c(CC(=O)O)c1CCC(=O)O |
CHEMBL11791 | O=C(O)c1ccc(O)c(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1 |
CHEMBL11792 | CC1(C)CC1C(=O)N/C(=C\CCCCCO)C(=O)O |
CHEMBL11730 | CN(C)c1noc(C2=CCCNC2)n1 |
CHEMBL11812 | O=C(/C=C/c1ccc(OCc2ccc3ccccc3c2)cc1)c1cc(-c2nn[nH]n2)ccc1O |
CHEMBL11813 | O=c1cnn(-c2ccc(S(=O)(=O)N3CCSCC3)c(Cl)c2)c(=O)[nH]1 |
CHEMBL11814 | C/C=C(\NC(=O)c1cccc(Cl)c1)C(=O)O |
CHEMBL11815 | O=C1NC(=O)C(CC#Cc2ccc(F)cc2)(S(=O)(=O)c2ccc(Cl)cc2)S1 |
CHEMBL1163387 | O=C(Nc1ccccc1)Nc1ccc(Oc2ccc(-c3nccs3)cc2)cc1 |
CHEMBL11745 | O=C(O)c1cc(F)cc(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1O |
CHEMBL11748 | COC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)CCCC(=O)N[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC |
CHEMBL1075952 | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CN(C(=O)[C@@H]2CCCN2C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CCCCCC/C=C\CN(CC(N)=O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O |
CHEMBL4560015 | CC#Cc1nc(NC(C2CC2)C2CC2)c2nc[nH]c2n1 |
CHEMBL11749 | O=S(=O)(Cc1ccccc1)c1c[nH]nn1 |
CHEMBL11750 | CN(C)CCCOc1cc(C(=O)Nc2nc3c(s2)CCCC3)n(Cc2ccccc2)n1 |
CHEMBL11773 | CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C |
CHEMBL11856 | CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4ccccc4Cl)CC3)CC2)cc1 |
CHEMBL11857 | Cc1ccc(C#CCC2(S(=O)(=O)c3ccc(C)cc3)SC(=O)NC2=O)cc1 |
CHEMBL11858 | CON(/C=C\C(=O)c1ccc(F)cc1)Cc1ccccc1 |
CHEMBL1163393 | CO[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(=CC[C@H]5C(C)(C)[C@H](OC(=O)CCC(=O)Oc6cc(=O)c(OC(=O)CCC(=O)O[C@@H]7CC[C@]8(C)[C@H]9CC[C@H]%10[C@@](C)(CC[C@H]%11C(C)(C)[C@H](OC)CC[C@]%10%11C)CC9=CC[C@H]8C7(C)C)co6)CC[C@]45C)C[C@]3(C)CC[C@H]2C1(C)C |
CHEMBL11860 | S=C1NCCN1 |
CHEMBL11793 | N#Cc1ccc(O)c(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1 |
CHEMBL1163391 | N#Cc1cccc(CSCCNC(=O)c2c(Cl)cccc2Cl)c1 |
CHEMBL11882 | CCCCNC(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1 |
CHEMBL11883 | C/C=C(\NC(=O)CCCCCCCCCC)C(=O)O |
CHEMBL11884 | C/C=C(\NC(=O)CCc1ccccc1)C(=O)O |
CHEMBL11816 | CN(C)C(=O)CSc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccccc45)CC3)CC2)cc1 |
CHEMBL11901 | COC(=O)C1Cc2c([nH]c3ccccc23)C(CO)N1 |
CHEMBL1163395 | Cc1c(O)ccc(C2C=CCCC2)c1O |
CHEMBL11903 | Cc1ccc(SC2(CC#Cc3ccc(Cl)cc3)SC(=O)NC2=O)cc1 |
CHEMBL11904 | CC1(C)CC1C(=O)N/C(=C\CCCCCBr)C(=O)O |
CHEMBL11917 | C/C=C(\NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O |
CHEMBL11918 | CC1(C)CC1C(=O)N/C(=C\CCCCCSCC(N)=O)C(=O)O |
CHEMBL11919 | C[C@H](N)Cc1c[nH]cn1 |
CHEMBL11920 | O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)c1O |
CHEMBL1163394 | O=C1C(Cl)=C(SCCS)C(=O)c2ccccc21 |
CHEMBL1789128 | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccc(-c3c4ccc(=N)c(S(=O)(=O)O)c-4oc4c(S(=O)(=O)O)c(N)ccc34)c(C(=O)O)c2)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O |
CHEMBL11944 | Cc1nccn1-c1ccc(OCCNCC(O)COc2ccc(N(C)S(C)(=O)=O)cc2)cc1 |
CHEMBL11945 | CC(=O)c1ccccn1 |
CHEMBL11946 | COc1ccc(Cl)cc1C(=O)NCCc1ccc(OC)c(S(=O)(=O)NC(=O)N(C)C)c1 |
CHEMBL11947 | CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4ccco4)CC3)CC2)cc1 |
CHEMBL11885 | [O-][S+](Cc1ccccc1)c1ncc[nH]1 |
CHEMBL11886 | Nc1ccc(S(=O)(=O)Nc2nc3ccccc3[nH]2)cc1 |
CHEMBL11887 | COCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O |
CHEMBL11968 | CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2ccc(N=C=S)cc2)C[C@H]1C |
CHEMBL11969 | CC(C)/C=C(\NC(=O)C1CC1(C)C)C(=O)O |
CHEMBL11970 | O=c1cnn(-c2ccc(S(=O)(=O)NC3CCCCCCC3)c(Cl)c2)c(=O)[nH]1 |
CHEMBL11905 | O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1O |
CHEMBL11997 | COC(=O)CSCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O |
CHEMBL11998 | CC(=N)Nc1nnc(-c2ccccc2C(F)(F)F)s1 |
CHEMBL11999 | C/C=C(\NC(=O)CCCCCCC)C(=O)O |
CHEMBL12000 | C/C=C(\NC(=O)CCC(C)C)C(=O)O |
CHEMBL12001 | CCCCC/C=C(\NC(=O)C1CC1(Cl)Cl)C(=O)O |
CHEMBL11660 | Cc1cn(COCCN=[N+]=[N-])c(=O)[nH]c1=O |
CHEMBL11661 | CCC/C=C(\NC(=O)C1CC1(Br)Br)C(=O)O |
CHEMBL11662 | O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 |
CHEMBL11663 | CC/C(=C(\Cc1ccccc1)c1ccc(OCN2CCCCC2)cc1)c1ccccc1 |
CHEMBL11664 | Nc1ccccc1SCCCCCC(N)C(=O)O |
CHEMBL11751 | N#Cc1cnc2nc(NS(=O)(=O)c3ccc(Cl)cc3)nn2c1N |
CHEMBL11948 | CCc1noc(C2=CCCNC2)n1 |
CHEMBL11949 | CN(C)C(=O)N(C)C |
CHEMBL11682 | COC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)C(=O)N[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC |
CHEMBL11683 | CN1CCCN(C)C1=S |
CHEMBL11684 | CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCCC2=O)[C@H]1O |
CHEMBL11687 | O=C(O)c1ccccc1C(=O)/C=C/c1cccc(OCc2ccc3ccccc3n2)c1 |
CHEMBL11971 | CN(CCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O)CC(=O)O |
CHEMBL11972 | CCC(S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)C(F)(F)F |
CHEMBL11973 | O=C1NC(=O)C(CC#Cc2ccc(Cl)cc2)(Sc2ccccc2)S1 |
CHEMBL11705 | COC(=O)Nc1nc2cc(C(=O)Nc3nc4ccc(OC)cc4s3)ccc2[nH]1 |
CHEMBL11706 | CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CN2CCC(C)(C)C2=O)c1 |
CHEMBL11707 | O=C(O)CN1CCCC(CS)C1=O |
CHEMBL12002 | C/C=C(\NC(=O)[C@@H]1[C@H]2CCCC[C@H]21)C(=O)O |
CHEMBL12003 | C/C=C(\NC(=O)C(C)C(C)C)C(=O)O |
CHEMBL11731 | CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COP(=O)([O-])OCC[n+]2ccsc2)CCCC1 |
CHEMBL11732 | O=C(O)c1cccc(C(=O)/C=C/c2ccc(/C=C/c3ccc4ccccc4n3)cc2)c1O |
CHEMBL11733 | COc1ccc2c(c1OC)C(C#N)N1CCc3cc4c(cc3C1=C2)OCO4 |
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