chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4288369 | Cc1cc(-c2nc(F)cc3c(Nc4cccc(Cl)c4)c(N)oc23)ccn1 |
CHEMBL4288370 | CC(c1ccc(N(CCCCN(C)C)C(=O)O)cc1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O |
CHEMBL4288371 | O=C(Nc1cc(O)cc(Cc2ccccc2)c1)N1CCOCC1 |
CHEMBL4288372 | COc1cc(OC)c2sc(-c3ccc(N/C=C\C(=O)c4ccc(OC)c(O)c4)c(C)c3)nc2c1 |
CHEMBL4288373 | CC(C)(C)OC(=O)C1CCN(C(=O)c2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1 |
CHEMBL4288374 | O=C(NCCN1CCOCC1)Nc1ccc(-c2cc3c(Nc4ccc(Oc5cccc(C(F)(F)F)c5)c(Cl)c4)ncnc3s2)cc1 |
CHEMBL4288457 | Fc1cc(CCc2ccc(-c3ccncc3)cc2)cc(-c2ccncc2)c1 |
CHEMBL4288458 | NC(=S)c1ccnc(CC2CCCCC2)c1 |
CHEMBL4288459 | COCCNc1nc(NCc2cccc(F)c2)nc(Oc2c(F)c(F)c(F)c(F)c2F)n1 |
CHEMBL4288460 | COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1NC(=O)N(CCC2)C1=O |
CHEMBL4288461 | O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2c(O)cc3c4c(ccc(-c5ccccc5)c24)C(=O)OC3)[C@H](O)[C@@H](O)[C@@H]1O |
CHEMBL4288549 | COc1cc(-c2nc3c([nH]2)c2c(c4ccccc43)OC(C)(C)CC2)ccc1O |
CHEMBL4288550 | O=c1[nH]c2ccc(C3=NN=C(NCc4cccc5ccccc45)SC3)cc2[nH]1 |
CHEMBL4288551 | Clc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 |
CHEMBL4288552 | O=C1NC(=O)/C(=C\c2ccc(OCc3nc4ccccc4c(=O)n3-c3cccc(Br)c3)cc2)S1 |
CHEMBL4288640 | CCCCN(CCCC)c1nn2c(=O)cc(C(F)(F)F)nc2s1 |
CHEMBL4288641 | CC(F)(F)c1cccc(-c2nc(Nc3ccnc(C4(C#N)CC4)c3)nc(NC3CCC(F)(F)CC3)n2)n1 |
CHEMBL4288642 | C=C1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)NCCNC(=S)Nc4ccccc4)CC[C@]23C)C(C)(C)C1=O |
CHEMBL4288643 | O=C(c1ccc(F)cc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(-c4ccccc4)cn23)CC1 |
CHEMBL4288644 | CN1C(=N)N[C@@]2(c3cc(-c4cc(F)cc(C#N)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O |
CHEMBL4288645 | O=C(O)c1cc(Cl)sc1Cl |
CHEMBL4288646 | CC(Cn1ncc2c(Nc3cc(O)ccc3Cl)nc(SCCN3CCOCC3)nc21)c1ccccc1 |
CHEMBL4288647 | COc1ccc(NC(=S)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc1 |
CHEMBL4288727 | CCc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ncc(-c3ccc(OC)c(OC)c3)cn2)o1 |
CHEMBL4288728 | CCCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1 |
CHEMBL4288729 | CC(=O)Nc1cc2ccc(OCc3ccc(Cl)cc3)c(C)c2oc1=O |
CHEMBL4288730 | O/N=C(\c1cn(-c2ccccc2)nn1)c1ccc(C/C(=N\O)c2cn(-c3ccccc3)nn2)[nH]1 |
CHEMBL4288731 | Cc1cccc(-c2ccc(OC[C@@H]3Cn4ccc(=O)nc4O3)cc2)c1C |
CHEMBL4288732 | COc1ccc(-n2cc(COc3cccc(-n4c(/C=C/c5ccc(C#N)cc5)nc5ccccc5c4=O)c3)nn2)cc1 |
CHEMBL4288815 | COC(=O)/C(C#N)=C1\SCC(=O)N1c1ccc([N+](=O)[O-])cc1 |
CHEMBL4288816 | Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)cc1 |
CHEMBL4288817 | CCCCCOC(=O)[C@H](CCSC)NP1(=O)COC(Cn2cnc3c(N)ncnc32)CO1 |
CHEMBL4288818 | Cc1nccn1CCCNC(=O)/C=C/c1cn(-c2ccc(S(C)(=O)=O)cc2)nc1-c1ccncc1 |
CHEMBL4283414 | COc1cc2nc(N3CCCCC3)nc(NC3CCN(Cc4ccccc4)C3)c2cc1OC |
CHEMBL4283415 | CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](c3ccco3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O |
CHEMBL4283416 | CC(C)OC(=O)OCOP(=O)(CCCC(=O)N(C)O)OCOC(=O)OC(C)C |
CHEMBL4283417 | c1cc(-c2nn[nH]n2)cc(-c2cn(CCN3CCCC3)cn2)n1 |
CHEMBL4283418 | O=C(CC[C@H](CCCC(=O)Nc1ccccc1)Cc1ccccc1)NO |
CHEMBL4283497 | O=C(O)c1ccnc(-n2nccc2OCc2ccc(C3CC3)c(Cl)c2)c1 |
CHEMBL4283498 | O=C(Nc1ncnc2c1cnn2CCN1CCCC1)C1CCCCC1 |
CHEMBL4283499 | O=C(OC1CCCc2nc(Nc3ccccc3)sc21)n1ccnc1 |
CHEMBL4283500 | Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 |
CHEMBL4283584 | CCCCn1c(C(=O)/C=C/c2ccc(C)cc2)nc2ccccc21 |
CHEMBL4283585 | CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2cccnc2c1O |
CHEMBL4283586 | CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 |
CHEMBL4283587 | C[C@H]1CNC[C@@H](C)N1c1ccc(-c2cnc3c(-c4cccc5c(S(N)(=O)=O)cccc45)cnn3c2)cc1 |
CHEMBL4283588 | O=S(=O)(C1CC1)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1 |
CHEMBL4283589 | C=C1C[C@H]2c3c(cc(CCCCC)cc3OS(=O)(=O)c3ccc(C)cc3)OC(C)(C)[C@@H]2CC1OO |
CHEMBL4283590 | CCOc1ccc(-c2cc(C3CC(C)(C)OC(C)(C)C3)nn2-c2ccccc2OC)cn1 |
CHEMBL4283680 | C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(OC(F)(F)F)c2)n1)C1CC1 |
CHEMBL4283681 | CCCCC(=N)NCCc1ccc2c(c1)C1C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C1N2 |
CHEMBL4283682 | Cc1cc(=O)oc2cc(OCCCCCCOC(Cn3cncn3)c3ccc(F)cc3F)ccc12 |
CHEMBL4283683 | Cn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cn1 |
CHEMBL4283765 | O=C1NC(Nc2ccccc2)=N/C1=C/c1ccc2c(c1)OCO2 |
CHEMBL4283766 | Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2ccc(Cl)c(C(F)(F)F)c2)c2c(N)ncnc21 |
CHEMBL4283767 | CCCN(C(=O)Nc1ccccc1F)C1CCc2nc(NCc3ccc(C(=O)OC)cc3)sc2C1 |
CHEMBL4283768 | N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NC[C@@]12C[C@H]3C[C@@H](C1)[C@H](N)[C@H](C3)C2 |
CHEMBL4283769 | CCOC(=O)c1cnc(N2CCN(Cc3cccc(C(N)=O)c3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C |
CHEMBL4283851 | COc1c(Cl)cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1Cl |
CHEMBL4283852 | O=C(O)c1ccnc(-n2nc(Cc3c(F)cccc3F)cc2O)c1 |
CHEMBL4283853 | COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)C2 |
CHEMBL4283854 | CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@](C)(CC)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)C(C)C |
CHEMBL4283855 | CC(c1ccccc1)S(=O)(=O)/C=C/c1ccc(C(=O)OC2CC(C)(C)N([O])C(C)(C)C2)cc1 |
CHEMBL4283944 | O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(C(=O)OCC(=O)c3ccccc3)c1)C2=O |
CHEMBL4283945 | CC(C)(CNCCc1ccccc1)[C@@H](O)C(=O)NCCC(=O)O |
CHEMBL4283946 | Nc1oc2c(/C=C/c3ccccc3)nccc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4283947 | Nc1ncc2c(n1)-c1cnc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc1CC2 |
CHEMBL4283948 | Oc1ccc2cc1Oc1ccc(cc1)CCc1cccc(OCCN3CCCCC3)c1-c1ccc(cc1O)CC2 |
CHEMBL4284021 | OCC1CCN(c2nc(NCc3cccc(F)c3)nc(Oc3c(F)c(F)c(F)c(F)c3F)n2)CC1 |
CHEMBL4284023 | CN(c1ncnc2[nH]ccc12)C1CN(C(=O)CC#N)CC12CC2 |
CHEMBL4284024 | CN(CC(=O)N(Cc1ccc(C2CCOCC2)cc1)c1ccc(C(=O)NO)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F |
CHEMBL4284025 | C[C@@H]1CC[C@H]2[C@@H](C)C(OCCNC3CCN(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 |
CHEMBL4284026 | CC(C)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)NCCOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(N)=O |
CHEMBL4284027 | FC(F)(F)c1ccc(-c2csc(N3COc4ccc5ccccc5c4C3)n2)cc1 |
CHEMBL4284105 | CN1CCN(CCn2ncc3c(NC(=O)C(C)(C)C)ncnc32)CC1 |
CHEMBL4284106 | O=C(N[C@@H](CO)c1ccccc1)[C@H]1CCCC[C@@H]1c1ccccc1 |
CHEMBL4284107 | CN(C)Cc1ccccc1-c1ccc(NCCCN2CCCCC2)c(OCCN2CCCCC2)c1 |
CHEMBL4284108 | CCCCCCOc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC |
CHEMBL4284109 | C[C@@H]1C[C@H](N)C[C@@H](c2ccc(C(F)(F)F)c3nccnc23)C1 |
CHEMBL4284111 | CS(=O)(=O)c1cccc(N2C(=O)CC(c3ccc(C(=O)NCc4cccc(Cl)c4)cc3)Sc3ccccc32)c1 |
CHEMBL4284198 | COc1ccc(C(=O)c2cnc(N)n2-c2ccc(F)cc2)cc1 |
CHEMBL4284199 | O=c1cc(-c2ccccc2)oc2cc(OCCCCc3cn(CCOCCOc4cccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)c4)nn3)ccc12 |
CHEMBL4284200 | CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)[C@H](OC)[C@]3(C)OC(=O)[C@H](C(C)=O)[C@H]3C2=CO1 |
CHEMBL4284201 | CCC[C@@H](Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1)C(F)(F)F |
CHEMBL4284202 | O=C1/C(=C/c2cccn2Cc2ccccc2Cl)CC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34 |
CHEMBL4284203 | CC(C)Nc1nc(Nc2ccnc(C(C)(F)F)c2)nc(-c2nccc(C(F)(F)F)n2)n1 |
CHEMBL4284275 | COC1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccc(O)cc3c21 |
CHEMBL4284276 | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)CC(O[C@H]3CC[C@]4(C)[C@H]5C[C@@H](O)[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@@H]4C3)O[C@@H]2C)C[C@H](O)[C@@H]1O |
CHEMBL4284277 | O=c1[nH]c2ccc(C3=NN=C(Nc4ccccc4)SC3)cc2[nH]1 |
CHEMBL4284278 | CCN(CC1CCN(Cc2ccccc2)CC1)C(C)=O |
CHEMBL4284279 | O=C(NC(=S)N1CCCCC1)c1ccc(F)cc1 |
CHEMBL4284280 | O=C(O)CC1COc2cc(OCCCOc3ccccc3)ccc21 |
CHEMBL4284369 | Nc1c(-c2nc(-c3cccs3)no2)nnn1-c1ccccc1 |
CHEMBL4284370 | CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
CHEMBL4284371 | Cn1nc(C2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C2)c2nccnc21 |
CHEMBL4284372 | NC(=O)c1c(F)ccc(OCc2cc(-c3ccc(Cl)c(Cl)c3)on2)c1F |
CHEMBL4284373 | CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)NCC(C)O)C[C@H]4[C@]3(C)CC[C@@]21C |
CHEMBL4284374 | Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O |
CHEMBL4284375 | FC1(F)CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-n3ccc(C(F)(F)F)n3)n2)C1 |
CHEMBL4284453 | COCCOCCOCCOCCOCOc1c(C(C)C)cccc1C(C)C |
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