chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL16138 | CO[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)CS)C1 |
CHEMBL15959 | O=c1c2c(oc(O)c1[C@@H](c1cccc(NS(=O)(=O)c3ccc(F)cc3)c1)C1CC1)CCCCCC2 |
CHEMBL15961 | COc1ccc(NC(=O)N2CCC(c3c[nH]c4cccc(F)c34)CC2)cc1N1CCN(C)CC1 |
CHEMBL15962 | CCCCCCCC(C(=O)N[C@@H](CC(C)C)C(=O)NCCN1CCOCC1)C(O)CS |
CHEMBL16181 | CCc1c(F)c(N2CCNCC2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 |
CHEMBL16183 | NCCO.NCCO.O=C(O)C(=O)Nc1ccc(-c2csc(NC(=O)C(=O)O)n2)cc1 |
CHEMBL16184 | CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCN |
CHEMBL16267 | CC(=O)NCC1CN(c2cccc(I)c2)C(=O)O1 |
CHEMBL16117 | CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCNCCCN |
CHEMBL16202 | O=c1occcc1Cc1ccc2ccccc2c1 |
CHEMBL16203 | CCCC(=O)CC(=O)NC1CCOC1=O |
CHEMBL4543561 | C=C(C(=O)O)[C@@H]1C[C@@]2(C)C(=CC1=O)C=C[C@H](O)[C@@H]2C |
CHEMBL4543562 | O=C1COc2ccc(-c3cs/c(=N\CCc4ccccc4)n3/N=C/c3ccc4ncccc4c3)cc2N1 |
CHEMBL4543563 | COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC)n4)[C@@H](Cc4ccccc4)C3)cc2c1 |
CHEMBL4543564 | COC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1 |
CHEMBL4543565 | C=C(C)[C@H](O)COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12 |
CHEMBL16204 | CCNCC1CCN(c2cc3c(c(C)c2F)c(=O)c(C(=O)O)cn3CC)C1 |
CHEMBL16205 | CC(Nc1nc(C(F)(F)F)nc2ccccc12)c1ccccc1 |
CHEMBL3309368 | NS(=O)(=O)c1ccc(-c2c(Oc3ccccc3)no[n+]2[O-])cc1 |
CHEMBL16139 | C[C@H](CS)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2 |
CHEMBL16140 | CCOP(=O)(O)/N=C(\NC)NCCSCc1[nH]cnc1C |
CHEMBL16228 | CN(C)CC(c1ccc(Cl)cc1)c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 |
CHEMBL3309397 | C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3cc(N4CCOCC4)cc(C(F)(F)F)c3)c2)n1 |
CHEMBL15670 | CCCCc1nc2ccccc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)cc1 |
CHEMBL15671 | CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)cc1 |
CHEMBL15672 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccccc1 |
CHEMBL15673 | Cc1cccc(C)c1NC(=O)C(C)NCCCNC(=O)C1CC(C)(C)NC1(C)C |
CHEMBL15674 | c1ccc(C2CNCc3sccc32)cc1 |
CHEMBL16271 | CN(C)CCc1nnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2 |
CHEMBL3309317 | COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(Br)cc5)c(=O)c5ccccc45)cc3F)ccnc2cc1OCCCN1CCOCC1 |
CHEMBL16291 | CC(C)(C)Nc1nc(Nc2ccccc2)nc2ccccc12 |
CHEMBL16292 | CCn1cc(C(=O)O)c(=O)c2c(C)c(F)c(N3CCC(N)C3)cc21 |
CHEMBL16293 | c1ccc2ccccc2c1 |
CHEMBL16294 | CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(O)cc12 |
CHEMBL16295 | CC(C)CC1=N/C(=C\c2ccc(F)cc2)C(=O)NC1=O |
CHEMBL16230 | COc1cc(-c2csc(NC(=O)C(=O)O)n2)cc(OC)c1OC.NCCO |
CHEMBL16231 | O=C(Nc1ccc(Cl)cc1)OCCCc1c[nH]cn1 |
CHEMBL16314 | CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCC3)C(=O)O1 |
CHEMBL16315 | O=C(O)C1CC2CC(CCc3nnn[nH]3)CCC2CN1 |
CHEMBL16316 | CCC(c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2 |
CHEMBL15767 | CCc1c(F)c(N2CCC(N)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 |
CHEMBL15768 | CC12CCC(CC1=O)C2(C)C |
CHEMBL15769 | CCn1c(-c2c(Cl)cc(O)cc2Cl)cc2c(Cl)cc(O)cc21 |
CHEMBL15770 | CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1 |
CHEMBL15771 | CC1(C)C(=O)NC(=O)NC1=O |
CHEMBL15772 | CC1CCC(NC(=O)c2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(Cl)cc3)n2)CC1 |
CHEMBL16364 | CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12 |
CHEMBL16365 | O=C(O)/C=C/C(=O)c1ccccc1 |
CHEMBL16366 | CC(CC(=O)O)SCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2 |
CHEMBL16367 | CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(-c3ccc(Cl)cc3)cc12 |
CHEMBL3309320 | COc1ccc(OC)c(CNCC(=O)Nc2cccc(OCc3ccccc3)c2)c1 |
CHEMBL16381 | COCCCNC(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 |
CHEMBL16383 | C=CS(=O)(=O)Nc1cccc(C(c2c(O)oc3c(c2=O)CCCCC3)C2CC2)c1 |
CHEMBL16317 | CN(C(=O)c1ccc(F)cc1)C1c2cc(C#N)ccc2OC(C)(C)[C@H]1O |
CHEMBL16400 | O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2 |
CHEMBL16401 | C[C@@H](NC(=O)OCCCc1c[nH]cn1)c1ccccc1 |
CHEMBL15865 | CC1(C)C=C(C(=O)NCCNC(=O)c2ccccn2)C(C)(C)N1 |
CHEMBL15867 | C=CC[C@H](NC(=O)[C@@H]1C[C@@H](CCCc2cccc3ccccc23)c2c(Cl)nc(NCc3ccc(O)c(O)c3)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1 |
CHEMBL15868 | COc1cc(N)c(Cl)cc1C(=O)NCC1CCC2CCCCN2C1 |
CHEMBL15871 | CCC#N |
CHEMBL15872 | CC(C)(C)Nc1nc(C(F)(F)F)nc2ccccc12 |
CHEMBL15873 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC |
CHEMBL16368 | O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3cnccn3)c1)C1CC1)CCCCCC2 |
CHEMBL16095 | CCOC(=O)C(=O)Nc1nc(-c2ccc(O)c(C(C)=O)c2)cs1 |
CHEMBL16096 | CCOC(=O)C(=O)Nc1nc(-c2ccccc2O)cs1 |
CHEMBL16384 | O=c1[nH]c2nccnc2c(=O)n1O |
CHEMBL16118 | CCCCCCCC(C(=O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C |
CHEMBL16119 | CCCCc1ccc(Nc2nc(OC)c3[nH]cnc3n2)cc1 |
CHEMBL16120 | CCN(CC#Cc1ccc(N=[N+]=[N-])cc1)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1 |
CHEMBL16121 | CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 |
CHEMBL16122 | CCCCc1ccc(Nc2nc(N)c3[nH]cnc3n2)cc1 |
CHEMBL16322 | CCOC(=O)C(=O)Nc1nc(-c2ccncc2)cs1 |
CHEMBL16323 | Clc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(C(CN3CCN(c4ccccc4)CC3)c3ccccc3)n1-2.O=C(O)C(=O)O |
CHEMBL16324 | CS(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1 |
CHEMBL16326 | O=C(O)C(=O)/C=C(\O)c1ccccc1 |
CHEMBL16405 | O=C(O)C(=O)/C=C(\O)c1ccc(C2CCCCC2)cc1 |
CHEMBL15964 | CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 |
CHEMBL15965 | COc1ccc(NC(=O)NCCN2CCC(c3c[nH]c4cc(F)ccc34)CC2)cc1N1CCN(C)CC1 |
CHEMBL15966 | O=C(NN1CC2CCCC2C1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)c1Br |
CHEMBL15967 | c1cn[nH]c1 |
CHEMBL16097 | CCOC(=O)C(=O)Nc1nc(C)c(C)s1 |
CHEMBL16098 | Oc1cc(-c2ccccc2)nc2ccc(F)cc12 |
CHEMBL16185 | CCCCc1ccc(Nc2nc(O)c3ncn(COCCO)c3n2)cc1 |
CHEMBL16186 | CCOC(=O)C(=O)Nc1nc(-c2cccnc2)cs1 |
CHEMBL16187 | COc1ccc(-c2ccc3nc(C(F)(F)F)nc(NC(C)(C)C)c3c2)cc1 |
CHEMBL3309321 | COc1ccc(OC)c(Nc2cccc(C(=O)NCc3ccc(Oc4ccccc4)cc3)n2)c1 |
CHEMBL16208 | CN1Cc2sc(N)cc2C(c2ccc(Br)cc2)C1 |
CHEMBL4543447 | CCSCCC(=O)N1CCC(c2nnc[nH]2)CC1 |
CHEMBL4543448 | O=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)NCCc2ccc3c(c2)OCCO3)cc1 |
CHEMBL4543449 | COc1cc([C@](O)(CCN(C)C)[C@H](c2cc(OC(C)C)ncc2OC)c2cc3cc(Br)ccc3nc2OC)cc(OC)n1 |
CHEMBL4543450 | O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3c(F)ccc(F)c3[nH]2)n1 |
CHEMBL16212 | CC1=NS(=O)(=O)c2c(CN)cccc2N1 |
CHEMBL16213 | CCCCCCCC(C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1)C(O)CS |
CHEMBL3309369 | NS(=O)(=O)c1ccc(-c2nonc2Sc2ccccc2)cc1 |
CHEMBL16143 | O=c1oc(Cl)ccc1Cc1cccc2ccccc12 |
CHEMBL16144 | COc1ccc(OC)c(-c2csc(NC(=O)C(=O)O)n2)c1.NCCO |
CHEMBL16145 | CCNCC1CCN(c2cc3c(c(C)c2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 |
CHEMBL16232 | O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ncccn3)c1)C1CC1)CCCCCC2 |
CHEMBL15675 | CN1CCC2=C(C1)c1nsnc1SC2 |
CHEMBL15677 | O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl |
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