chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL18674 | COc1ccc(-c2nc(SC(F)(F)C(F)F)[nH]c2-c2ccc(OC)cc2)cc1 |
CHEMBL18675 | CN(C)c1ccc(-c2[nH]c(SC(F)(F)C(F)F)nc2-c2ccccc2)cc1 |
CHEMBL18676 | O=c1nc(/N=C/N(c2ccc(F)cc2)c2ccc(F)cc2)ccn1C1CSC(CO)O1 |
CHEMBL18696 | N[C@@H](Cc1ccccc1)C(=O)NCCc1c[nH]cn1 |
CHEMBL605 | CCN(CC)CCNC(=O)c1ccc(N)cc1.Cl |
CHEMBL18698 | COc1ccc2c(c1)nc(CC(C)(C)CC(=O)O)n2Cc1ccc(Cl)cc1 |
CHEMBL18783 | C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(OC)C(=O)C(c2c[nH]c3c(CC=C(C)C)cccc23)=C(OC)C1=O |
CHEMBL18784 | Cc1ccccc1C(OCC(O)CN1CCCCC1C)c1ccccc1C |
CHEMBL18534 | FCC(F)(F)Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 |
CHEMBL18535 | O=S(=O)(CC(F)(F)F)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 |
CHEMBL18536 | CCOCc1cc(Cl)c2oc(Cc3ccc(OC)cc3)c(C)c2c1O |
CHEMBL18280 | C[N+](C)(C)CC(O)COC(c1ccccc1)c1ccccc1 |
CHEMBL18281 | COc1cc(-c2nn[nH]n2)ccc1OCc1ccc(OCc2ccc3ccccc3n2)cc1 |
CHEMBL18474 | CCCCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O |
CHEMBL18475 | O=CC1CCC1 |
CHEMBL18476 | C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O |
CHEMBL18212 | COc1ccc2[nH]cc(C3=CCN(CCCN4c5cccc6cccc(c56)S4(=O)=O)CC3)c2c1 |
CHEMBL18213 | [O-][S+](c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)[nH]1)C(F)(F)C(F)F |
CHEMBL18214 | CC(=O)N(O)Cc1ccccc1 |
CHEMBL18215 | CN1Cc2c(NC(=O)CCl)cccc2C(c2ccccc2)C1 |
CHEMBL18761 | COc1ccc(-c2nc(C3=NNC(=O)CC3)sc2-c2ccc(OC)cc2)cc1 |
CHEMBL18762 | CCCNC(C)Cc1cc(OC)c(Br)cc1OC |
CHEMBL18763 | CCc1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)OC)cc1 |
CHEMBL18764 | COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1 |
CHEMBL18765 | O=C([O-])Cc1ccccc1Cn1nnc(-c2cccc(/C=C/c3ccc4ccccc4n3)c2)n1.[Na+] |
CHEMBL18785 | COc1ccc2[nH]cc(C3=CCNCC3)c2c1 |
CHEMBL18786 | CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1 |
CHEMBL18787 | CC1CCCC(C)N1CC(O)CSC(c1ccccc1)c1ccccc1 |
CHEMBL18873 | Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1 |
CHEMBL18874 | Nc1ccc2ccc3ccc(N)nc3c2n1 |
CHEMBL18875 | NCCc1c[nH]cn1.N[C@@H](COCc1ccccc1)Cc1c[nH]cn1 |
CHEMBL18282 | Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)OCCCO)cc1 |
CHEMBL4434857 | CCCCC[C@H](O)c1nc(-c2ccccc2)oc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC(C)C |
CHEMBL4434858 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccc(Oc4ccccc4)cc3)[C@H]2SC1 |
CHEMBL4434859 | O=C(Cc1ccccc1)Nc1ccc(N[C@@H]2CCN(c3nncs3)C2)nn1 |
CHEMBL4434860 | Cc1nc(C)c(-c2nn(-c3ccc(F)cc3)cc2/C=C/C(=O)c2c(O)cc(C)c(Cl)c2C)s1 |
CHEMBL4434861 | COc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)cnn2C(C)=O)cc1OCc1ccccc1 |
CHEMBL4434862 | O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2n[nH]c3ncc(F)cc23)nc2ccsc12 |
CHEMBL4434863 | O/N=c1\cc(-c2ccccc2)oc2c1ccc1ccccc12 |
CHEMBL4434864 | C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C/c1cccc(Br)c1)=C\CC[C@@]1(C)O[C@@H]21 |
CHEMBL4434865 | c1ccc(Cc2cn(C3CCN(Cc4ccccc4)CC3)nn2)cc1 |
CHEMBL18283 | Cc1ccccc1C(OCC(O)CN1CCCCC1)c1ccccc1C |
CHEMBL18284 | CCCCCCCC/C=C\CCCCCCCCSC1OC(C)C(O)C(O)C1O |
CHEMBL18367 | CCCCCCC(C(C)O)n1cnc(C(=O)OCC)c1N |
CHEMBL18368 | COc1cc2c(c(OC)c1OC)OC[C@@H]1[C@H]2c2cc3c(cc2C[C@H]1COC(C)=O)OCO3 |
CHEMBL18216 | COc1cc2ccc(C(=O)NCCCNC(=O)c3ccc4cc(OC)c(OC)cc4c3)cc2cc1OC |
CHEMBL18300 | COc1ccc(C(c2ccc(C(C)C)cc(=O)c2O)c2ccc3ccccc3c2O)cc1 |
CHEMBL18301 | CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)OC |
CHEMBL4434909 | O=C1OCCC1NS(=O)(=O)Cc1ccccc1 |
CHEMBL4434910 | O=C(CCC(=O)N1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1)NCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 |
CHEMBL4434911 | Oc1ccccc1CN1CCCC(c2n[nH]cc2-c2ccc(Cl)cc2)C1 |
CHEMBL4434912 | C[C@](O)(C#Cc1ccc(F)c(-c2c[nH]c3cnc(N)nc23)c1)c1nccs1 |
CHEMBL4434913 | CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)... |
CHEMBL4434914 | Cc1ccc(P(=O)(Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)O)OCC2CCOCC2)c(C)c1 |
CHEMBL4434915 | O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1C(CO)c1cccc(Cl)c1 |
CHEMBL4434916 | O=C(CCc1ccccc1)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(F)(F)F)cc1 |
CHEMBL4434917 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H... |
CHEMBL4434918 | N#Cc1ccc(-c2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)cc1 |
CHEMBL4434919 | COc1ccc(C(=O)C[n+]2c(C)n(CCCN3C[C@@H]4Cc5ccccc5[C@@H]4c4cccc(OC)c43)c3ccccc32)cc1.[Br-] |
CHEMBL4434920 | O=C(Nc1ccc2c(c1)c(-c1ccc3[nH]ccc3c1)nn2Cc1ccccc1)c1c(Cl)cccc1Cl |
CHEMBL18302 | C[Si](C)(C)OC(C#N)C1CCCCCCCCCC1 |
CHEMBL18303 | CC(C)n1nccc1-c1ccccc1NCC1=NCCN1 |
CHEMBL18856 | CC(C(=O)O)c1nc(-c2ccc(Cl)cc2)oc1-c1ccco1 |
CHEMBL18857 | CC(=O)c1cc(OCc2cccc(C)c2)ccc1OCCCC#N |
CHEMBL18859 | CC(/N=c1\c(O)c(O)\c1=N/c1ccc(CC#N)cc1)C(C)(C)C |
CHEMBL18860 | c1ccc(CCCCOc2cccc(-c3nnn(CCCCc4nnn[nH]4)n3)c2)cc1 |
CHEMBL18861 | C[C@](O)(C(=O)Nc1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F |
CHEMBL18583 | NCC(O)C1CCC1 |
CHEMBL19033 | COc1ccc(-c2nc(CNC(=O)NC(C)C)sc2-c2ccc(OC)cc2)cc1 |
CHEMBL19034 | CCc1ccccc1-c1n[nH]c(-c2cccc(-c3ccccc3)c2)n1 |
CHEMBL19123 | CCCC(=O)N1CCN(C2CCc3ccc(OC)cc32)CC1 |
CHEMBL19125 | Ic1nc2cncnc2n1Cc1ccccc1 |
CHEMBL3310431 | CCCCOc1cc(OC)c(/C=C2\SC(=O)NC2=O)cc1Br |
CHEMBL18971 | C[C@@H](/N=c1\c(O)c(O)\c1=N/c1ccc2c[nH]nc2c1)C(C)(C)C |
CHEMBL19051 | O=S1(=O)c2cccc3cccc(c23)N1CCN1CC=C(Cc2c[nH]c3ccc(F)cc23)CC1 |
CHEMBL19052 | Cc1nc2c(n1C)C(=O)N1CCN=C1N2CC(C)C |
CHEMBL19053 | COc1ccc(-c2nc(SC(F)(F)C(F)Br)[nH]c2-c2ccc(OC)cc2)cc1 |
CHEMBL19054 | C=C1CCOC2([C@@H](O)[C@@](C)(O)CO)NC(=O)[C@@]1(NO)NC2=O |
CHEMBL18806 | CCC[S+]([O-])c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1 |
CHEMBL18807 | C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O |
CHEMBL18808 | COc1ccc2c(c1)C(N1CCN(C(=O)C(C)C)CC1)CC2 |
CHEMBL18900 | CC(/N=c1\c(O)c(O)\c1=N/c1ccccc1)C(C)(C)C |
CHEMBL18901 | Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1 |
CHEMBL18902 | CC(C)(C)OC(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1 |
CHEMBL18825 | C=CCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1 |
CHEMBL18826 | N=C(Nc1ccc2ccc3cccnc3c2n1)c1cccc(Cl)c1 |
CHEMBL18827 | FC(F)(F)CCCCCOc1ccc(-c2nnn(CCCCc3nnn[nH]3)n2)cc1 |
CHEMBL18828 | CCC(C)C(C)C(O)CN |
CHEMBL18829 | CC(C)(/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1)c1ccccc1 |
CHEMBL19126 | Cc1ccc(C)c(CCCCc2ccc(OCCCCC(C)(C)C(=O)O)cc2)c1 |
CHEMBL19128 | CCCC1Nc2cccc([C@@H]3C[C@H]3CNC(C)=O)c2O1 |
CHEMBL19220 | CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N |
CHEMBL19055 | c1cc(C2NN=NN2CCCCc2nnn[nH]2)ccc1OCCCCc1nnn[nH]1 |
CHEMBL19147 | COc1ccc(C)c(-c2n[nH]c(-c3ccccc3)n2)c1 |
CHEMBL19148 | COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccccc1 |
CHEMBL19149 | CCCCCCCCOc1c(OC)cc(NC(C)CCCN)c2nccc(C)c12 |
CHEMBL19150 | CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1 |
CHEMBL19151 | COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2C |
CHEMBL18903 | CCCC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-] |
CHEMBL18904 | OC(c1ccc(F)cc1)C1CCN(CCCCc2ccccc2)CC1 |
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