chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4284454 | COC(=O)c1c(C)nc(C)c2c1C(=O)C(Br)=C(NC[C@H]1O[C@@H](OC)[C@@H]3OC(C)(C)O[C@H]13)C2=O |
CHEMBL4284455 | CCOC(=O)C1CCC(CNC(=O)c2cc(=O)[nH]c3ccccc23)CC1 |
CHEMBL4284456 | COc1cc(/C=N/n2cnnc2)c2c(c1OCc1ccccc1)CN1CCc3cc4c(cc3C1C2)OCO4 |
CHEMBL4284457 | CNC(=O)c1cc(-c2nccc3c(Nc4cccc(C(F)(F)F)c4)c(N)oc23)ccn1 |
CHEMBL4284458 | CCCCC1(C)SC(NC(C)=O)=NN1C(C)=O |
CHEMBL4284538 | COCCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(F)c1 |
CHEMBL4284539 | C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)Cc6c(C(=O)O)noc6[C@](C)(C(=O)OCc6ccccc6)[C@@H]5CC[C@]43C)[C@H]12 |
CHEMBL4284540 | CN(CCN(C)Cc1cn(CCOCCOCCOc2ccc(-c3cc(=O)c4ccccc4o3)cc2)nn1)Cc1cn(CCOCCOCCOc2ccc(-c3cc(=O)c4ccccc4o3)cc2)nn1 |
CHEMBL4284541 | CCCCNc1ncc2c(-c3ccc(C4(N5CCN(C)CC5)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1 |
CHEMBL4284542 | O=C1c2ccccc2C(=O)N1CCc1cn(CCOCCOCCOc2ccc(-c3oc4ccccc4c(=O)c3OCc3ccccc3)cc2)nn1 |
CHEMBL4284543 | COc1ccc(N/N=C(\C#N)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 |
CHEMBL4284544 | C=CCNCC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1 |
CHEMBL4284545 | CCc1ccc(C(=O)C(Cl)Cl)cc1 |
CHEMBL4284546 | COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](n3cc(CO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@]75OO6)nn3)C[C@@H]12 |
CHEMBL4284619 | CCN1CCN(C2CCN(C(=O)COc3ccc(-c4ccc(OC)cc4)cc3)CC2)CC1 |
CHEMBL4284620 | O=S(=O)(CCCCl)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1 |
CHEMBL4284621 | O=C1CCc2cc(C(O)CCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CCC3 |
CHEMBL4284622 | COc1cccc(S(=O)(=O)Nc2cc(OC)c3cc2C[C@H]2c4c(cc(OC)c(OC)c4Oc4cc5c(cc4OC)CCN(C)[C@H]5Cc4ccc(cc4)O3)CCN2C)c1 |
CHEMBL4284623 | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccco2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O |
CHEMBL4284624 | CC[C@H](Nc1nc(N[C@@H](CC)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F |
CHEMBL4284625 | Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3C[C@H](C)c4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)cc2)c1 |
CHEMBL4284626 | COc1cc(C(=O)/C(C#N)=N/Nc2ccc(F)cc2)cc(OC)c1OC |
CHEMBL4284713 | Fc1cccc(COc2ccc(Nc3ncnc4cc(C#CCN5CCOCC5)sc34)cc2Cl)c1 |
CHEMBL4284714 | CCc1nn(C)c(CO/N=C\c2c(C)nn(C)c2Oc2ccc(OC(F)(F)F)cc2)c1Cl |
CHEMBL4284715 | CCN(C(=O)N[C@@H](C)c1ccc(C#CC2CC2)c(Cl)c1Cl)C1CCN(C2CCc3cc(-c4cc(C)ncn4)ccc32)CC1 |
CHEMBL4284716 | c1ccc(Oc2ccc(CN3CCC4(CC3)OCCc3sccc34)cc2)cc1 |
CHEMBL4284717 | C(=C/c1ccc(OCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)\c1ccccc1.[I-] |
CHEMBL4284718 | O=c1cc(-c2ccccc2)oc2cc(OCCOCCn3cc(CN(Cc4cn(CCOCCOc5ccc6oc(-c7ccccc7)cc(=O)c6c5)nn4)Cc4cn(CCOCCOc5ccc6oc(-c7ccccc7)cc(=O)c6c5)nn4)nn3)ccc12 |
CHEMBL4284719 | O=C(/C=C/c1ccc(OCCCCc2cn(CCOCCOc3cccc(-c4oc5ccccc5c(=O)c4OCc4ccccc4)c3)nn2)cc1)c1ccccc1O |
CHEMBL4284808 | c1ccc(CN(CCc2c[nH]c3ccccc23)CC2CCCCC2)cc1 |
CHEMBL4284809 | COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C)[C@@H]1Cc1ccccc1 |
CHEMBL4284810 | C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@@H]2OCCCn1cc(CN2C(=O)S/C(=C\c3ccccc3Cl)C2=O)nn1 |
CHEMBL4284811 | Fc1cccc(F)c1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1 |
CHEMBL4284812 | Cc1cc2c(cc1S(=O)(=O)NCc1ccc(F)cc1)n(C)c(=O)n2C |
CHEMBL4284894 | CCCCCCCCc1ccc(C(=O)C[C@@H]2C[C@@H](O)CN2)cc1.Cl |
CHEMBL4284895 | Cc1ccc(CN2CCC(CCNC(=O)/C=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1 |
CHEMBL4284896 | O=Cc1ccc(OCCCCc2cn(CCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)nn2)cc1 |
CHEMBL4284897 | C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)NCCCCCCCCN)CC[C@H]1C |
CHEMBL4284898 | COc1ccc([C@@H](C)n2nnc3c(C(N)=O)ncn3c2=O)cc1 |
CHEMBL4284899 | O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccn5)cc4)ccc3O2)CC1 |
CHEMBL4284900 | Clc1ncnc2c1ncn2CC1CC(c2ccccc2)=NN1c1ccccc1 |
CHEMBL4284901 | C[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(F)c1)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F |
CHEMBL4284902 | Cc1sc2cc1C1=C(CCC1)c1cc(sc1C)C(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC2=O |
CHEMBL4284975 | Cn1c(=O)c(=O)n(C)c2cc(N3CCCC3)c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc21 |
CHEMBL4284976 | COc1cc2c(c(O)c1Cl)C(=O)c1c(O)cc(C[C@H](C)O)cc1[C@H]2[C@@H]1c2cc(C[C@H](C)O)cc(O)c2C(=O)c2c1cc(OC)c(Cl)c2O |
CHEMBL4284977 | CCOC(=O)C1=C(N)Oc2cc3c(cc2C1c1cccc(Cl)c1)CCCN3 |
CHEMBL4284978 | COc1ccc(-c2csc(NC(=O)c3cnc(Cl)cn3)n2)cc1OC |
CHEMBL4284979 | COC1CCCc2nc(Nc3ccccc3Cl)sc21 |
CHEMBL4285055 | CSCC[C@H](N)C(=O)Oc1ccc2c(=O)c3ccccc3oc2c1.Cl |
CHEMBL4285057 | CC(O)(Cn1c2ccc(F)cc2c2cc(F)ccc21)C(C)(C)N1CCCS1(=O)=O |
CHEMBL4285058 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cn(-c6nc7ccccc7[nH]6)nn5)CC4)cccc3[nH]2)cc1 |
CHEMBL4285059 | CCOC(=O)c1c(-c2ccccc2OC)[nH]c2c1cc(O)c1ccccc12 |
CHEMBL4285060 | COc1cc2c(cc1C(=O)Nc1ccc(Br)cc1)CC[C@H]1C(C)(C)C(=O)C(C#N)=C[C@]21C |
CHEMBL4285143 | O=C(N1CCN(c2ncnc3[nH]nc(Cl)c23)CC1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1 |
CHEMBL4285144 | Nc1oc2cnccc2c1Nc1cccc(I)c1 |
CHEMBL4285145 | COC(=O)NCC1CCc2ccc3ccc(OC)cc3c21 |
CHEMBL4285146 | Cc1cccc(-n2cc(COc3cccc(-n4c(/C=C/c5ccc(C#N)cc5)nc5ccccc5c4=O)c3)nn2)c1 |
CHEMBL4285147 | CO[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C |
CHEMBL4285148 | COCCOc1ccc2c(c1)OC(COc1ccc(CCC(=O)O)c(F)c1)CC2 |
CHEMBL4285229 | Cc1ccccc1C(=O)c1ccc(C(=O)NC(=O)NCCc2ccc(O)cc2)cc1 |
CHEMBL4285230 | Cc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(N(C)Cc3cccc(Cl)c3)c2c1 |
CHEMBL4285231 | COc1ccc([C@H]2[C@@H](C)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O |
CHEMBL4285232 | C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COC(=O)CCC(=O)NCCNC(=O)c6cc7ccc(N(CC)CC)cc7oc6=O)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL4285233 | COc1cc2ncnc(N3CCC(CN4Cc5ccccc5NC4=O)CC3)c2cc1OC |
CHEMBL4285308 | COc1cc(C)nn1-c1cc(C(=O)O)ccn1 |
CHEMBL4285309 | Clc1ccc(-c2nc3ccc(-c4nnn[nH]4)cn3c2CN2CCOCC2)cc1 |
CHEMBL4285310 | Cc1nc2ccccc2c(=O)n1-c1cccc(OCc2cn(-c3ccc(O)cc3)nn2)c1 |
CHEMBL4285311 | CCCSc1nc(N2CCN(Cc3ccccc3)CC2)c2nc(Nc3ccccc3Cl)sc2n1 |
CHEMBL4285393 | O=C(NCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3sccn23)n1)c1ccccc1 |
CHEMBL4285394 | COC(=O)CN(C)C(=O)c1cn(C)c2ccc(/C=C\c3cc(OC)c(OC)c(OC)c3)cc12 |
CHEMBL4285395 | O=c1cc(-c2ccc(OCCOCCOCCn3cc(-c4cccc(-c5cn(CCOCCOCCOc6ccc(-c7cc(=O)c8ccccc8o7)cc6)nn5)c4)nn3)cc2)oc2ccccc12 |
CHEMBL4285396 | CCCCCCCCCC(=O)CC(=O)NCC1CCCO1 |
CHEMBL4285397 | Cc1c[nH]c(=O)c[n+]1[O-] |
CHEMBL4285482 | Cc1c(C(=O)NN=C(/C=C/c2ccccc2)/C=C/c2ccccc2)nnn1-c1nonc1N |
CHEMBL4285483 | COc1ccc(C(/C=C/CN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2nccn2C)cc1 |
CHEMBL4285484 | O=C(O)CN1C(=O)/C(=C/c2nc3ccccc3n2Cc2ccc(Br)cc2F)SC1=S |
CHEMBL4285565 | Clc1cccc(N2CCN(CCOc3ccc4ccccc4c3)CC2)c1Cl |
CHEMBL4285566 | CNc1ccc(Br)cc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c1=O |
CHEMBL4285567 | COc1cc(/C=C2\SC(=O)NC2=O)cc(OC)c1OCN1C(=O)c2ccccc2C1=O |
CHEMBL4285568 | COc1cc(/C=C/C(=O)c2cc(Cl)ccc2O)ccc1O |
CHEMBL4285569 | CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC[C@@H]4[C@@H](C)CCCC(C)C)[C@@H]3CC[C@@]2(O)[C@@H]1O |
CHEMBL4285645 | C[C@@H](Nc1nc(NC2Cc3ccccc3C2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1 |
CHEMBL4285646 | O=C(CN1CCCCC1)Nc1cncc(-c2cc(-c3cccnc3)cs2)c1 |
CHEMBL4285647 | COc1cc(OC)c2c(=O)c(-c3ccc(OC)c(OCC=C(C)C)c3)coc2c1 |
CHEMBL4285648 | Cc1ccc(-c2ncccc2OCc2ccccn2)cc1 |
CHEMBL4285725 | C=CC(=O)N1CCN(C(=O)CNc2cc(C(F)(F)F)c(Cl)cc2OC)CC1 |
CHEMBL4285726 | NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1 |
CHEMBL4285727 | Nc1cc(C(F)(F)F)c(-c2cc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cn1 |
CHEMBL4285818 | O=C(Cc1c[nH]c2ccc(Br)cc12)NCCC1CCN(Cc2ccccc2)CC1 |
CHEMBL4285819 | COc1cc(-c2cc(=O)c3ccc(OCCCCn4cnc5ccccc54)cc3o2)cc(OC)c1OC |
CHEMBL4285820 | COc1ccc(-c2cc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)nc3cc(-c4ccccc4)nn23)cc1OC |
CHEMBL4285821 | O=c1cc(Cc2cccc(Br)c2)[nH]c(=O)n1O |
CHEMBL4285822 | C=CCOc1ccc(/C=C/C(=O)c2cccc(C(=O)/C=C/c3ccc(OCC=C)c(OCC=C)c3)c2)cc1OCC=C |
CHEMBL4285823 | O=C(/C=C\Nc1ccc2[nH]ccc2c1)c1c(-c2ccc(Cl)cc2)nc2ccccn12 |
CHEMBL4285824 | CCCCNS(=O)(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1 |
CHEMBL4285906 | Cl.O=C(CN1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2c1 |
CHEMBL4285907 | CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCc3cn(CCN4C(=O)/C(=N/O)c5cc(Br)ccc54)nn3)cc12 |
CHEMBL4285908 | OC(Cn1cncn1)Cn1c2ccccc2c2cc(I)ccc21 |
CHEMBL4285909 | Cn1cnnc1SCCc1nnc(SCC(=O)Nc2ccc(F)cc2)o1 |
CHEMBL4285910 | CC(Cc1ccc(N(C)C)cc1)[N+](=O)[O-] |
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