chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4284236 | CCCCC(Oc1ncc(-c2ccc(C(C)(C)C)cc2)cn1)c1ccc(C(=O)NCCC(=O)O)cc1 |
CHEMBL4284237 | CC(C)N(CC(O)Cn1c2ccc(F)cc2c2ccc(F)cc21)S(C)(=O)=O |
CHEMBL4284238 | Cc1noc(C)c1-c1ncnc2c1cnn2CCN1CCCCC1 |
CHEMBL4284239 | CCSc1nnc(COc2cc(C)c3c(C)cc(=O)oc3c2)o1 |
CHEMBL4284317 | CCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2CC(C)C |
CHEMBL4284318 | COc1ccc2cc(C(C)c3nnc(SCc4ccccc4)o3)ccc2c1 |
CHEMBL4284319 | CC[C@H](C(=O)N(Cc1ccc(C2CCC(F)(F)CC2)cc1)c1ccc(C(=O)O)c(O)c1)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F |
CHEMBL4284320 | Cc1nccn1CCNC(=O)/C=C/c1cn(-c2ccc(S(C)(=O)=O)cc2)nc1-c1ccncc1 |
CHEMBL4284321 | CC1(C)CC(=O)C(=CNc2cc(Cl)c(Cl)cc2Cl)C(=O)C1 |
CHEMBL4284406 | COc1cc2c(N3CCN(C)CC3)nc(N(C)C)nc2cc1OCc1ccccc1 |
CHEMBL4284408 | Cc1cc(C(=O)N[C@@H]2CCc3ccc(-c4cn5c(n4)CCC5)cc32)ccn1 |
CHEMBL4284409 | Cc1ccc(C2=C(c3cccc(C(F)(F)F)c3)C(=O)OC2)cc1 |
CHEMBL4284410 | COc1ccc(NC2=C/C(=N/Nc3nc(C)c(C(C)=O)s3)C(=O)N=C2Nc2ccc(OC)cc2)cc1 |
CHEMBL4284411 | O=C(NCCCc1ccccc1)NCCc1ccccc1F |
CHEMBL4284495 | COc1cc2oc(C(=O)OCCC3CCN(Cc4ccccc4)CC3)cc(=O)c2cc1OC |
CHEMBL4284496 | COc1cc2c(N3CCN(C4CCCC4)CC3)nc(NCc3ccc(F)cc3)nc2cc1OCCCN1CCCC1 |
CHEMBL4284497 | CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc(C(C)(C)C)cc1 |
CHEMBL4284498 | COC1CCCc2nc(Nc3cccc(Br)c3)sc21 |
CHEMBL4284499 | COc1cc2c(=O)n(CC3CCCCC3)c3c4cc[nH]c4ncc3c2cc1OC |
CHEMBL4284575 | COc1ccc(-c2cc(-c3ccc(OC)cc3)nc(N)n2)cc1 |
CHEMBL4284576 | O=C1C(O)=Cc2cn(CCCC[C@@H](C(=O)O)n3cc4c5c(c(-c6ccccc6)ccc5c3=O)C(=O)C(O)=C4)c(=O)c3ccc(-c4ccccc4)c1c23 |
CHEMBL4284577 | Clc1ccc(Nc2cc(Nc3cccc(Cl)c3)ncn2)cc1 |
CHEMBL4284578 | C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCN4CCN(CC)CC4)cc3C)ncc2Cl)c1 |
CHEMBL4284579 | Cl.O=C(Nc1ccc(CCN2CCOCC2)cc1C1=CCCCC1)c1ncc(Cl)[nH]1 |
CHEMBL4284580 | O=C(O)/C=C/c1ccc2occ(C(=O)Nc3ccccc3)c(=O)c2c1 |
CHEMBL4284662 | COc1ccc(-c2csc(N/N=C3\C[C@H]4CC[C@]3(C)C4(C)C)n2)cc1 |
CHEMBL4284663 | COc1cc(-c2cc(=O)c3ccc(OCCn4cnc5cc(C)ccc54)cc3o2)cc(OC)c1OC |
CHEMBL4284664 | O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2Cl)c1 |
CHEMBL4284665 | Cn1cnc(-c2ncnc3c2cnn3CCN2CCCCC2)c1 |
CHEMBL4284666 | Cc1ccccc1COc1nc(N)nc2[nH]nnc12 |
CHEMBL4284753 | CCC12CC3CC(N)(C1)CC(CC(C)O[N+](=O)[O-])(C3)C2 |
CHEMBL4284754 | COc1cc(-c2cc(=O)c3ccc(OCCCn4cnc5ccc([N+](=O)[O-])cc54)cc3o2)cc(OC)c1OC |
CHEMBL4284755 | COc1ccc(/C=C/C(=O)c2cc(-c3cc(OC)c(OC)c(OC)c3)n3nc(-c4ccccc4)cc3n2)cc1OC |
CHEMBL4284756 | CCOC(=O)CNC(=O)NC1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1 |
CHEMBL4284757 | Nc1nc2oc3ccc(C4CCCCC4)cc3c(=O)c2cc1-c1nn[nH]n1 |
CHEMBL4284758 | OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4ccccc4)ncnc32)[C@H](F)[C@@H]1O |
CHEMBL4284759 | CCSc1ccc2c(cc1=O)[C@@H](N)CCc1cc(OC)c(OC)c(OC)c1-2 |
CHEMBL4284848 | CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)CC1CCCCO1 |
CHEMBL4284849 | O=C(N1CCN(c2ncnc3[nH]nc(Br)c23)CC1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1 |
CHEMBL4284850 | O=C(c1ccnnc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(C4CC4)cn23)CC1 |
CHEMBL4284851 | COc1cc(Br)cc(/C=C/C(=O)c2ccc(C)cc2)c1O |
CHEMBL4284929 | COc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(CC(C)C)C2 |
CHEMBL4284930 | CC(C)N(CC1=C(Cl)c2cc(F)ccc2SC1)C(C)C |
CHEMBL4284931 | O=C(COc1ccc(-c2ccccc2)cc1)N1CCCCC1 |
CHEMBL4284932 | COC(=O)O[C@@H]1C=C2C(=CC(=O)OC2(C)C)[C@H](C)[C@@H]2C[C@@]3(C)C(=O)O[C@H]4O[C@@H](C)C(=O)[C@@H]([C@]21C)[C@]43O |
CHEMBL4284933 | O=c1c(-c2ccc(F)c(Cl)c2)coc2c(O)c(O)ccc12 |
CHEMBL4285008 | O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(Cl)cc1 |
CHEMBL4285009 | Cc1ccc(COc2ccc(Cn3cc(/C=C4\CC[C@@H]5[C@H]6CCCN7CCC[C@H](CN5C4=O)[C@@H]67)c4ccccc43)cc2)cc1 |
CHEMBL4285010 | O=C1C(O)=C(c2cccc(F)c2)C(=O)c2ccccc21 |
CHEMBL4285011 | C[C@](O)(C#Cc1ccc2ncc(-c3nc(N)ncc3Cl)n2c1)c1nccs1 |
CHEMBL4285012 | Cc1nc(C)c(Cn2c(=O)n(C)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)s1 |
CHEMBL4285089 | Cc1nc(Nc2nnc(C(F)(F)F)o2)c(C)c(C)c1O |
CHEMBL4285090 | CC(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O |
CHEMBL4285091 | COc1ccc2nc(NC(=O)Nc3ccc(C(=O)O)cc3)sc2c1 |
CHEMBL4285092 | O=C(O)CN1C(=O)/C(=C/c2nc3ccccc3n2Cc2ccc(F)cc2)SC1=S |
CHEMBL4285093 | CCC(C)CSC(=S)NCCCC[S+](C)[O-] |
CHEMBL4285094 | C=C(C=O)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@@H](CC[C@]43C)C(C)(C)[C@@](O)(CO)[C@H]5C#N)[C@@H]12 |
CHEMBL4285095 | NC(=S)c1ccnc(C2(C(F)(F)F)CC2)c1 |
CHEMBL4285177 | O=C(O)CNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1 |
CHEMBL4285178 | Fc1cc(Cl)ccc1-c1nc2ccc(-c3ccccc3)cn2c1CN1CCOCC1 |
CHEMBL4285179 | COCOc1cc(OCc2ccccc2)c2c(=O)cc(-c3ccc(OCCCc4cn(CCOCCOc5ccc(-c6oc7ccccc7c(=O)c6OCc6cccc(OC)c6)cc5)nn4)cc3)oc2c1 |
CHEMBL4285180 | COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccccc4)ccc32)cc1 |
CHEMBL4285181 | CCOC(=O)c1cc2c(n1C)-c1nc(N)ncc1CC2 |
CHEMBL4285182 | C=CCN(CC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)NCCCCC(NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CN(CC=C)C(=O)CN(Cc1ccc(OC)cc1)C(=O)CN(C(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)c1ccccc1)C(C)c1ccccc1)C(N)=O)C(=O)CN(Cc1ccc(OC)cc1)C(=O)CN(C(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)c1ccccc1)C(C)c1ccccc1 |
CHEMBL4285265 | COc1cc(/C=C2\C(=O)OCC2Cc2ccc3c(c2)OCO3)cc(O)c1OC |
CHEMBL4285266 | CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CC1 |
CHEMBL4285267 | O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(-c2ccnc(NCC3CC3)c2)c(C(F)(F)F)c1 |
CHEMBL4285268 | C[C@@H]1CC[C@H]2[C@@H](C)[C@H](N(C)CCN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 |
CHEMBL4285338 | CN(C)[C@H]1CC[C@H](Nc2ncnn3ccc([C@H]4CC[C@H](C(N)=O)CC4)c23)CC1 |
CHEMBL4285339 | C[C@H]1CCCC2=CC(=O)[C@H](C(C)(C)O)C[C@@]21C |
CHEMBL4285340 | O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(c2ccncc2)CC1 |
CHEMBL4285341 | NS(=O)(=O)c1ccc(-c2conc2-c2ccc(F)cc2)cc1 |
CHEMBL4285342 | Cc1nnsc1C(=O)Nc1cc(O)cc(Cc2ccccc2)c1 |
CHEMBL4285343 | C[C@]12C[C@@]34C=C/C(=N\C(=O)Cc5ccccc5)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2 |
CHEMBL4285430 | CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](OC(=O)NCCCO)[C@@H](C(=O)O)C[C@H]1NC(=N)N |
CHEMBL4285431 | CCCN1CC(=O)N2Cc3c(c4cc(OC)ccc4n3Cc3ccc(C(=O)NO)cc3)CC2C1=O |
CHEMBL4285432 | CC(C)c1ccccc1OS(=O)(=O)c1ccc(NC(=O)CCCCl)cc1 |
CHEMBL4285520 | O=C(NCc1ccc(CSc2nc3ccccc3o2)cc1)c1ccncc1 |
CHEMBL4285521 | COc1ccc(C(=O)NNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(Br)o2)cc1 |
CHEMBL4285522 | COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(C(=O)CC(C)(C)C)CC2)c1 |
CHEMBL4285523 | NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)c2ccccc12 |
CHEMBL4285524 | CN(C)CCCCNC(=O)Nc1ccc(CN2N=C(c3ccc(F)cc3)C3C=CC=CC3C2=O)cc1 |
CHEMBL4285525 | Cc1ccc(-c2nn(CCC(=O)O)cc2/C=C2\SC(=N)NC2=O)cc1 |
CHEMBL4285599 | Cc1ccc(C2=NN(C(=O)NN)C(O)(C(F)(F)F)C2)cc1 |
CHEMBL4285600 | C[C@H]1COC[C@H](C)N1c1nc(-c2cnc(N)cc2C(F)F)nc(N2[C@@H](C)COC[C@@H]2C)n1 |
CHEMBL4285601 | COc1cc2oc(C(=O)OCC3CCN(Cc4ccccc4)CC3)cc(=O)c2cc1OC |
CHEMBL4285602 | CC1=C(C(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)C(c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 |
CHEMBL4285603 | C#CCn1c(=O)n(C)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 |
CHEMBL4285681 | COc1cc(Sc2c[nH]c3ccc(-c4cccs4)cc23)cc(OC)c1OC |
CHEMBL4285682 | CN1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(C5CCNCC5)cc4)n3)s2)CC1 |
CHEMBL4285683 | Cc1ccc([Te]Cc2cnc(-c3ccc(S(N)(=O)=O)cc3)[se]2)cc1 |
CHEMBL4285684 | COc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ccccc12 |
CHEMBL4285685 | CCCCN(CC1CCN(Cc2ccc(Cl)cc2Cl)CC1)C(C)=O |
CHEMBL4285764 | O=C(NCc1ccccc1)c1cc(Oc2ccc(/C=C/c3ccncc3)cc2)ccn1 |
CHEMBL4285765 | CCCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CCO)cs2)s1 |
CHEMBL4285766 | CCCCc1cn(Cc2ccccc2)n[n+]1Cc1ccc(C(C)(C)C)cc1.[Br-] |
CHEMBL4285767 | CCc1ccc(CN[C@H]2CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]2NC(C)=O)cc1 |
CHEMBL4285856 | COc1ccc2c(c1)CCC/C2=N\NCc1nc2ccccc2[nH]1 |
CHEMBL4285857 | Fc1cc(Cl)ccc1-c1ncnc2c1cnn2CCN1CCCCC1 |
CHEMBL4285858 | CC1=C(C(=O)OCc2ccccn2)C(c2ccco2)C2=C(CCCC2=O)N1 |
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