chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL19741 | CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1 |
CHEMBL19742 | O=C(O)C[C@H]1CCN[C@@H]1C(=O)O |
CHEMBL19744 | CNS(=O)(=O)c1ccc(Cl)cc1C1NC(=O)NC1=O |
CHEMBL19831 | COC(=O)c1ccc(F)cc1CS(=O)(=O)Nc1ccc(C)n(CC(=O)N[C@H](CCCN=C(N)N)C(=O)O)c1=O |
CHEMBL4434818 | Cc1ccc(NC(=N)NC2(C(=O)N3CCN(c4ccccc4)CC3)CCCCC2)cc1 |
CHEMBL4434819 | C[C@@H]1CN(c2ccnc3ccc(Cl)cc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1 |
CHEMBL4434820 | COCc1ccc2c(c1C#Cc1ccc(O)cc1)C(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1cc(O)ccc1-2 |
CHEMBL4434821 | O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3cccc(O)c3)nn2)c1 |
CHEMBL4434822 | CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=... |
CHEMBL4434823 | COc1cc2c(c(OC)c1OC)C(=O)NC1C2CC(O)C(O)C1O |
CHEMBL4434824 | Cc1ccc(-c2c(OCc3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)cnn2-c2ccc(F)cc2)cc1 |
CHEMBL4434825 | O=C(Cn1c(=O)sc2cc([N+](=O)[O-])ccc21)c1ccc2ccccc2c1 |
CHEMBL4434826 | CC1(c2ccc(S(=O)(=O)Nc3ccccc3)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O |
CHEMBL4434827 | COc1cc2nccc(Oc3ccc(NC(=O)c4cnc(Cl)cc4Nc4ccccc4F)cc3)c2cc1OC |
CHEMBL4434828 | COc1ccc(/C=C/C(=O)N2CC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H](CCc3ccccc3)C2)cc1 |
CHEMBL4434829 | CS(=O)(=O)CCN1C(=O)CCc2c(Oc3cc(CN)ncn3)cccc21.Cl |
CHEMBL20042 | O=C1C2C=Nc3ccccc3C2=NN1c1ccc(Cl)cc1 |
CHEMBL20043 | CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)C |
CHEMBL19761 | C[C@@H]1C2C3=CCC4[C@@]5(C)C[C@@H](O)[C@@H]6OC(C)(C)OC[C@@]6(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C |
CHEMBL3310730 | Cc1ccc(CN2CCN(C)CC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3sccc3n2)cc1 |
CHEMBL20065 | Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](F)[C@@H]2C/C=C\CCCC(=O)O)cc1 |
CHEMBL20066 | CC(C)c1cccc2c(-c3ccccc3)cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)nc12 |
CHEMBL20067 | CC(C)[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O |
CHEMBL20152 | O=[N+]([O-])c1ccc(N(CCI)CCI)cc1 |
CHEMBL20153 | c1ccc(CCCCCNCCCCc2ccccc2)cc1 |
CHEMBL609 | NCCNCCNCCN |
CHEMBL20350 | Nc1nc(O)c2ncn([C@@H]3O[C@@H]4C[C@H](C(=O)O)O[C@@H]4[C@H]3O)c2n1 |
CHEMBL20351 | Cc1ccc2[nH]c([S+]([O-])Cc3ccc(C)c(C)c3N)nc2c1 |
CHEMBL20085 | CCCC(=O)N(Cc1ccc(C#N)cc1)c1c(NC(C)C(C)(C)C)c(=O)c1=O |
CHEMBL20086 | CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@](C)(Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc1cccc2ccccc12 |
CHEMBL20087 | O=C(O)c1nnc(O)c2ccccc12 |
CHEMBL3310766 | c1ccc(OCc2cc3n(n2)CCCC3NCc2cccnc2)cc1 |
CHEMBL19832 | CCC[C@H](N)C(=O)N[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)[C@H]1C |
CHEMBL19833 | C[C@@H](N)C(=O)N[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@@H]1C |
CHEMBL19834 | CCc1cc(-c2ccc(-c3ccc(C(=O)O)cc3)[nH]2)nc2c(C(C)C)cccc12 |
CHEMBL19763 | Nc1ccn([C@@H]2C(F)C(CO)[C@@H]2CO)c(=O)n1 |
CHEMBL19764 | CC(=O)OCn1oc(=O)c2ccccc21 |
CHEMBL4434838 | CN1CCC(c2ccc3[nH]c(=O)oc3c2)CC1 |
CHEMBL4434839 | CC(=O)OC[C@H]1O[C@@H](Sc2nc3sc4c(c3c(=O)n2C)CCCCC4)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
CHEMBL19766 | CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(Cc1ccccc1)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)O |
CHEMBL19850 | c1ccc(CCCCCCCNCc2ccccc2)cc1 |
CHEMBL19851 | Cc1c(Cl)ccc(C[S+]([O-])c2nc3ccccc3[nH]2)c1N |
CHEMBL19852 | O=C(O)CC/N=C(\S)NNC(=O)Cn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21 |
CHEMBL19853 | NC[C@@H](O)c1ccccc1 |
CHEMBL20156 | CCN(CC)C(=O)c1c2nc3c(C(=O)N(CC)CC)cc(OCC(O)CO)c(C)c3oc-2c(C)c(=O)c1N |
CHEMBL20247 | Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@@H]1O |
CHEMBL20248 | CCCCCC(CN=C(N)N)C(=O)O |
CHEMBL20249 | O=C1c2ccccc2C(=O)N1CCn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21 |
CHEMBL20266 | O=C(NCCCCCn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21)c1ccccc1 |
CHEMBL20267 | Cc1nnc2n1-c1sc(C#CCN3C(=O)OCc4ccccc43)cc1C(c1ccccc1Cl)=NC2 |
CHEMBL20268 | CSc1cc(C)n2cc(C(=O)c3ccccc3)nc2n1 |
CHEMBL20269 | COc1ccc(C(Cc2ccc(N)cc2)n2ccnc2)cc1 |
CHEMBL3310768 | N#Cc1c(O)nc(SCc2c(Cl)cccc2Cl)nc1-c1ccccc1 |
CHEMBL19927 | CC1C(N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 |
CHEMBL19929 | CC(C)(C#Cc1ccc2[nH]c(O)nc2c1)N1CCC(Cc2ccc(F)cc2)CC1 |
CHEMBL19931 | CC(=O)n1oc(=O)c2ccccc21 |
CHEMBL20021 | CCCCC1(CCCC)C(=O)C(C(=O)C(C)C)=C(O)C(C(=O)C(C)C)=C1O |
CHEMBL19855 | O=C(NO)[C@H]1CN(Cc2ccc(Oc3ccc4ccccc4c3)cc2)C(=O)N1 |
CHEMBL19951 | C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1C(C(=O)O)CC2CCCCC21 |
CHEMBL19952 | Oc1nc2ccc(C#CCN3CCC(O)(Cc4ccc(F)cc4)CC3)cc2o1 |
CHEMBL19953 | O/N=C/c1cnns1 |
CHEMBL20250 | COc1ccc(S(=O)(=O)Nc2cccc3cc(O)[nH]c23)cc1 |
CHEMBL20251 | COc1cc(Cl)ccc1N1CCN(CCCCNC(=O)C(C)(C)C)CC1 |
CHEMBL20336 | Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](O)[C@@H]2C/C=C\CCC(=O)O)cc1 |
CHEMBL20337 | C[C@@H](Cc1ccccc1)NCCCc1ccccc1 |
CHEMBL20338 | O=C(CCCc1ccc(I)cc1)OCCCc1c[nH]cn1 |
CHEMBL20339 | CCN(CC)CCS/C(=N\O)c1nc(-c2ccccc2)no1 |
CHEMBL19726 | O=C([O-])c1ccccc1Cn1nnc(-c2cccc(/C=C/c3ccc4ccccc4n3)c2)n1.[Na+] |
CHEMBL19727 | CC(C)c1cccc2c(Cl)cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)nc12 |
CHEMBL19728 | Cc1nc(N)nc(C)c1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O |
CHEMBL19729 | CCc1ccc(C(=O)c2c(SC)cc3n2CCC3C(=O)O)cc1 |
CHEMBL3310769 | N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1-c1ccccc1 |
CHEMBL20022 | CCCC1(CCC)C(=O)C(C(=O)C(C)C)=C(O)C(C(=O)C(C)C)=C1O |
CHEMBL20023 | CCOc1ccc2[nH]c([S+]([O-])Cc3ccccc3N)nc2c1 |
CHEMBL20024 | O=C(O)Cc1nn(Cc2nc3c(F)cccc3s2)c(=O)c2ccccc12 |
CHEMBL20025 | CN(C)c1ccc(N/C(S)=N/NC(=O)Cn2c(C3CCNCC3)nc3cc(Cl)c(Cl)cc32)cc1 |
CHEMBL19745 | CCCOP(=O)(NC(C)C(=O)OC)OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1 |
CHEMBL19954 | COc1ccc2[nH]c3c(C)c4ccncc4c(C)c3c2c1 |
CHEMBL19955 | O=C(O)c1cn2c3c(nc(O)c2n1)-c1ccccc1C3N1CC=CC1=O |
CHEMBL19956 | COCn1oc(=O)c2ccccc21 |
CHEMBL19675 | CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCC(C(=O)N(C)C)O4)c(Cl)c2)CC1 |
CHEMBL19676 | CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCC(CO)O4)c(Cl)c2)CC1 |
CHEMBL20340 | COc1ccc2c3c(ccc(OC)c13)C(=O)N(CCN(C)C)C2=O |
CHEMBL20341 | CC[C@@H](C)[C@H](NC(=O)[C@@H](S)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O |
CHEMBL20069 | CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CCC[C@@H]3N |
CHEMBL3310733 | Cc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3occc3n2)cc1 |
CHEMBL19815 | COc1cc2c(c3ccccc3n2C)c2c(NCCN(C)C)nccc12 |
CHEMBL19816 | O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](S)CCc1ccccc1 |
CHEMBL19818 | CCC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(F)cc1F |
CHEMBL19819 | CCC1(CC)C(=O)C(C(=O)C(C)C)=C(O)C(C(=O)C(C)C)=C1O |
CHEMBL19746 | COc1ccc(F)cc1C1NC(=O)NC1=O |
CHEMBL19747 | Cc1nnc2n1-c1sc(C#CCN3C(=O)COc4ccccc43)cc1C(c1ccccc1Cl)=NC2 |
CHEMBL19748 | NCC(O)c1ccc(-c2ccccc2)cc1 |
CHEMBL19749 | CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)C(=O)c1ccccc1)C(C)C |
CHEMBL19835 | O[C@@H]1[C@@H](O[C@@H]2[C@@H](O)C=C[C@@H](O)[C@H]2O)C=C[C@@H](O)[C@H]1O |
CHEMBL19677 | CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3C(C)C)c([N+](=O)[O-])c2)CC1 |
CHEMBL19679 | Cc1ccc(OC(C)C(O)CNC(C)(C)C)cc1C |
CHEMBL19767 | Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)nc1 |
CHEMBL19768 | c1ccc(-c2nc3c(NC4CCCC4)[nH]c4ccccc4c-3n2)cc1 |
CHEMBL3310731 | Cc1ccc(CN2CCN(C)CC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3ccsc3n2)cc1 |
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