chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4288838 | Cc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)nc(C)c1F |
CHEMBL4288839 | COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OCCCNC2=O)cc1 |
CHEMBL4288840 | FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1 |
CHEMBL4288841 | CS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2cc(F)ccc2c2ccc(F)cc21 |
CHEMBL4283437 | COc1ccc(CCn2cc(CCc3ccc(O)cc3)nn2)cc1Br |
CHEMBL4283438 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3c2ccc(OC)cc2)cc1 |
CHEMBL4283439 | CCOc1ccc2c(c1)[C@]1(CC[C@H](OCCN3CCOCC3)CC1)C(=O)N2S(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1OC |
CHEMBL4283440 | CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)cc(F)cc1F |
CHEMBL4283441 | Clc1ccc(COc2cncc(-c3cccs3)c2)c(Cl)c1 |
CHEMBL4283442 | C[P+](C)(C)CCSC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSCC[P+](C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSCC[P+](C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSCC[P+](C)(C)C)C(N)=O.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(... |
CHEMBL4283443 | CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccc(F)cc2)C1=O |
CHEMBL4283444 | Cc1ccc2oc(-c3ccc(OCCOCCOCCn4cc(CCCOc5ccc(-c6cc(=O)c7ccc(F)cc7o6)cc5)nn4)cc3)cc(=O)c2c1 |
CHEMBL4283518 | CCOC(=O)C1=C(N/C=N/c2ccccn2)Nc2[nH]nc(C)c2C1c1ccc(N(C)C)cc1 |
CHEMBL4283519 | COc1ccc(NC(=O)COc2ccc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2)cc1OC |
CHEMBL4283520 | O=C(O)/C=C/c1ccc2occ(C(=O)Nc3ccc(Cl)cc3)c(=O)c2c1 |
CHEMBL4283521 | C/C(=C\CC/C(C)=C/CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O)CC/C=C(\C)CC/C=C(\C)C(=O)O |
CHEMBL4283522 | C=CC(=O)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O |
CHEMBL4283608 | C[C@H](CC(=O)O)CC(=O)c1c(CCCCCCc2ccccc2)n(C)c2ccc(Cl)cc12 |
CHEMBL4283609 | O=c1cc(-c2ccccc2)oc2cc(OCCN(Cc3ccccc3)Cc3cn(CCOCCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)ccc12 |
CHEMBL4283610 | O=C(CCc1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)N1CCOCC1 |
CHEMBL4283611 | CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccc(Cl)cc1 |
CHEMBL4283612 | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)CCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C |
CHEMBL4283613 | CCn1c(C(=O)NCCNC(=O)OC(C)(C)C)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1 |
CHEMBL4283614 | COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c1 |
CHEMBL4283699 | NS(=O)(=O)c1cc(NC(=O)Nc2ccc3c(c2)OCO3)c(O)c([N+](=O)[O-])c1 |
CHEMBL4283700 | CCC12CC3CC(N)(C1)CC(CO[N+](=O)[O-])(C3)C2 |
CHEMBL4283701 | CN(Cc1ccc(OC(F)(F)F)c(Cl)c1)C(=O)c1ccc(S(=O)(=O)Nc2ncns2)c(F)c1 |
CHEMBL4283702 | CCOC(=O)C[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)n1cnc2c(NCc3ccccc3)ncnc21 |
CHEMBL4283703 | Clc1ccc2c(n1)OC13CCC1NCC23 |
CHEMBL4283790 | Cc1cc(COc2ccccc2)n(C)n1 |
CHEMBL4283791 | COc1cccc(N2CCN(CCCCOc3c(C(C)=O)c(C)cc4oc(=O)cc(C)c34)CC2)c1 |
CHEMBL4283792 | CCn1c(C(=O)N[C@@H](C(=O)O)C(C)C)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1 |
CHEMBL4283793 | NC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1 |
CHEMBL4283794 | COc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)NCc1ccccc1Cl |
CHEMBL4283795 | FC(F)(F)c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1 |
CHEMBL4283876 | N#Cc1ccc([C@H](C(=O)NCC2CC2)N2CC3CCC(C2)N3C(=O)c2cc(F)ccc2F)cc1 |
CHEMBL4283877 | CC(c1ccccc1)n1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1 |
CHEMBL4283878 | Cc1cc(O)c(/C(=C\C(=O)N2CCOCC2)c2ccc(F)cc2)c(C)c1-c1ccc(CN2CCOCC2)cc1 |
CHEMBL4283879 | CC(C)(C)OC(=O)N1CCC2(CCc3cc(Nc4ccc(S(C)(=O)=O)cc4F)ccc3O2)CC1 |
CHEMBL4283880 | CC(C)=CCC/C(C)=C/Cn1cc(-c2ccccc2)nn1 |
CHEMBL4283962 | [N-]=[N+]=NCCOCCOc1ccc(-c2oc3ccccc3c(=O)c2OCc2ccccc2)cc1 |
CHEMBL4283963 | O=c1ccn2c(n1)O[C@H](COc1ccc(-c3cccc(C(F)(F)F)c3)cc1)C2 |
CHEMBL4283964 | COc1ccc(S(=O)(=O)N2C[C@H](N(C)c3ncnc4[nH]ccc34)C3(CC3)C2)cc1 |
CHEMBL4283965 | CCS(=O)(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1 |
CHEMBL4284043 | C=CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2C(F)(F)F)cc1 |
CHEMBL4284044 | NC(N)=Nc1nc(-c2cccc(N3CCN(CCOCCOCCNC(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCOCCOCCNC(=O)NCCOCCOCCN4CCN(c5cccc(-c6nc(N=C(N)N)nc7ccc(Cl)cc67)c5)CC4)CC3)c2)c2cc(Cl)ccc2n1 |
CHEMBL4284045 | CCOC(=O)CC(c1ccc(F)cc1)C1CCN(C(=O)c2ccc([N+](=O)[O-])o2)CC1 |
CHEMBL4284046 | COc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)Nc1cccc(Cl)c1 |
CHEMBL4284047 | Cn1c2nc3ccccc3c-2c(NCCCCCCNc2c3c(nc4ccccc24)CCCC3)c2ccccc21 |
CHEMBL4284048 | Cc1cc(C(=O)O)ccc1-c1ccc(/C=c2/sc3nc4ccccc4n3c2=O)o1 |
CHEMBL4284126 | COc1ccc2cc(C(C)c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)ccc2c1 |
CHEMBL4284127 | CNc1ncc(C(=O)OCc2ccc(F)cc2)c2nc(-c3ccco3)nn12 |
CHEMBL4284128 | COc1ccc(O)c(C(=O)c2cnc3[nH]c(=O)[nH]c(=O)c3c2)c1 |
CHEMBL4284129 | Cn1c(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc2ccc(Cl)cc21 |
CHEMBL4284131 | CCOC(=O)c1cnc(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C |
CHEMBL4284221 | Cc1cc(Cc2cc(O)cc(NC(=O)C3CCCCC3)c2)cc(C)c1C |
CHEMBL4284222 | CC(=O)Nc1cc2cc(c1OC(C)=O)Oc1ccc(cc1)CCc1cccc(OC(C)=O)c1-c1ccc(cc1OC(C)=O)CC2 |
CHEMBL4284223 | CCCNC(=S)NCC1(C)CCc2ccc3ccc(OC)cc3c21 |
CHEMBL4284224 | CCc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CC)C(=O)N32)o1 |
CHEMBL4284225 | NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCN(c4ccc(F)cc4)CC3)cc2)cc1 |
CHEMBL4284296 | OC(Cn1cncn1)(Cn1c2ccc(Br)cc2c2cc(Br)ccc21)c1ccc(Cl)c(Cl)c1 |
CHEMBL4284297 | CC(C)CN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)CC2C1=O |
CHEMBL4284298 | COc1ccc(-n2cc(C(=O)N[C@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@H]34)OCO5)nn2)cc1 |
CHEMBL4284299 | O=c1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)n3ccnc3)ccc2[nH]1 |
CHEMBL4284300 | CC(=O)Nc1ccc(-n2cc(C(c3c[nH]c4ccc(Br)cc34)c3c[nH]c4ccc(Br)cc34)nn2)cc1 |
CHEMBL4284301 | CCC1(C)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)cn4)ncc3F)cc21 |
CHEMBL4284302 | C[C@@H]1CCC/C=C/[C@@H]2O[C@H](C[C@@H](O)C/C=C\C=C\[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C/C=C/C=C\C(=O)O1)[C@H]2O |
CHEMBL4284393 | Cc1ccc2oc(=O)c(C(=O)Nc3c(C#N)cnn3-c3ccc(F)cc3)cc2c1 |
CHEMBL4284394 | FC(F)(F)c1cccc(-c2nc(NC3CC4CC4C3)nc(NC3CC4CC4C3)n2)n1 |
CHEMBL4284395 | Cc1ccc(/C=N\Nc2nc3cccc(C)c3s2)cc1 |
CHEMBL4284396 | COCCc1c[nH]c2ncnc(-c3ccc4c(c3)N(C#N)CC(F)(F)O4)c12 |
CHEMBL4284397 | C/C=C/C(=O)N[C@@H](CC(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@@H]4C[C@@]43C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C |
CHEMBL4284473 | CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)CC1CCCCC1 |
CHEMBL4284474 | CCCCCCCCc1ccc(C(=O)[C@@H]2C[C@@H](O)CN2)cc1.Cl |
CHEMBL4284475 | CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O |
CHEMBL4284476 | O=Cc1ccc(OCCCCc2cn(CCOCCOc3cccc(-c4oc5ccccc5c(=O)c4OCc4ccccc4)c3)nn2)cc1 |
CHEMBL4284477 | 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)NCCCCCCN)CC[C@H]1C |
CHEMBL4284478 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc(Cl)cc2)cc1 |
CHEMBL4284479 | C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn1)=C\CC[C@@]1(C)O[C@@H]21 |
CHEMBL4284480 | C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(COC(=O)c3ccccc3)nn1)=C\CC[C@@]1(C)O[C@@H]21 |
CHEMBL4284481 | Nc1nc2oc3ccc(C#CC4CC4)cc3c(=O)c2cc1C(=O)O |
CHEMBL4284559 | O=C(Nc1cccc(Cl)c1)Nc1nccnc1OCc1ccccc1Cl |
CHEMBL4284560 | O=C(O)C1CCCN(C/C=C/C(c2ccc3occc3c2)(c2ccc3occc3c2)c2ccc3occc3c2)C1 |
CHEMBL4284561 | COC(=O)c1cc2c3ccccc3n(Cc3ccccc3C)c2c(-c2cn(C(C)=O)c3ccccc23)n1 |
CHEMBL4284562 | O=C(c1ccc(Br)cc1)N1N=C(c2ccc(F)cc2)CC1(O)c1ccc(F)cc1 |
CHEMBL4284563 | COc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(I)n1 |
CHEMBL4284564 | CC(C)(C)C(=O)Nc1ncnc2c1cnn2CCCN1CCCCCC1 |
CHEMBL4284565 | C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C)=C2c1ccccc1 |
CHEMBL4284646 | CCCCCc1cn(CC(=O)N[C@@H]2[C@@H](O)C=C(C(=O)O)O[C@H]2[C@H](O)[C@H](O)CO)nn1 |
CHEMBL4284647 | CS(=O)(=O)C1(c2cc(N3CC4CCC(C3)O4)nc(-c3cncc4[nH]ccc34)n2)CC1 |
CHEMBL4284648 | COc1cccc(Sc2cc(=O)n(O)c(=O)[nH]2)c1 |
CHEMBL4284649 | Cc1ncn(-c2ccc(Nc3nc(NCCO)c4c(n3)N(c3ccc(F)cc3)CC4(C)C)cc2F)n1 |
CHEMBL4284650 | c1ccc2c(c1)[nH]c1cnc(CNCCOCCOCCNCc3nccc4c3[nH]c3ccccc34)cc12 |
CHEMBL4284651 | Nc1cc(C(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1 |
CHEMBL4284738 | C/C=C(\C)[C@H](C)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1cc(O)cc(OC)n1 |
CHEMBL4284739 | O=C(O)c1ccnc(-c2cn(CCN(Cc3ccc(Cl)cc3)C3CC3)cn2)c1 |
CHEMBL4284740 | CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](... |
CHEMBL4284741 | O=C(N/N=C/c1ccc(F)cc1Cl)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1 |
CHEMBL4284742 | O=C(O)CCNS(=O)(=O)c1cc(Cl)cc(Cl)c1 |
CHEMBL4284743 | COCCCN1CCN(CCCCOc2ccc(N3C(=O)S/C(=C\c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4)C3=O)cc2)CC1 |
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