chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL15678 | O=C(CC(=O)NC1CCOC1=O)Cc1ccccc1 |
CHEMBL15679 | CC(=O)Nc1c(C)cc(O)cc1C |
CHEMBL15680 | O=C1NS(=O)(=O)N(COCc2ccccc2)c2ccccc21 |
CHEMBL15682 | CC[C@H](C)[C@H](NC(=O)[C@H](COP(=O)(Oc1ccccc1)Oc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)O)C(=O)NC |
CHEMBL16188 | CCCC1=C(C(=O)OCc2ccc(C(=O)NCCCN(C)C)cc2)C(c2cccc(C)c2)NC(=O)N1 |
CHEMBL16272 | CCONC1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1 |
CHEMBL16274 | O=C(Nc1ccc2ccccc2c1)OCCCc1c[nH]cn1 |
CHEMBL16298 | CCC(C)(C)Nc1nc(C(F)(F)F)nc2ccccc12 |
CHEMBL16299 | O=C(Nc1ccccc1)Nc1ccc2c(C(=O)c3ccccc3)c(O)n(O)c2c1 |
CHEMBL16300 | O=C(NO)c1ccccc1 |
CHEMBL16301 | CCOC(=O)C(=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1 |
CHEMBL3309370 | NS(=O)(=O)c1ccc(-c2c(Sc3ccccc3)no[n+]2[O-])cc1 |
CHEMBL16233 | O=C(c1ccccc1)c1c(O)n(O)c2cc(NC(=O)C3CCCCC3)ccc12 |
CHEMBL16234 | O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccc(Cl)cc3)c1)C1CC1)CCCCCC2 |
CHEMBL16236 | c1ccc2c(c1)Cc1ccccc1-2 |
CHEMBL16319 | CN(C)c1ccc(NC(=O)OCCCc2c[nH]cn2)cc1 |
CHEMBL16320 | CC(C)/C=C1\N=C(CC(C)C)C(=O)N(O)C1=O |
CHEMBL15683 | CCN(Cc1ccccc1)Cc1cc(-c2ccccc2)c2ccccc2n1 |
CHEMBL15773 | CN(CCOc1ccc(C(N)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 |
CHEMBL15774 | CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)c(C(C)(C)C)c1 |
CHEMBL15775 | C[C@H](CS)C(=O)N1C[C@@H](Oc2ccc3ccccc3c2)C[C@H]1C(=O)O |
CHEMBL16275 | OCC1CCCN1c1nc(C(F)(F)F)nc2ccccc12 |
CHEMBL16284 | CC[C@H](CSCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2)C(=O)O |
CHEMBL16285 | CCC(OCCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2)C(=O)NS(C)(=O)=O |
CHEMBL16423 | CCOC(=O)C(=O)Nc1nc(-c2cc(OC)c(O)c(OC)c2)cs1 |
CHEMBL16424 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(C)C |
CHEMBL16425 | Brc1ccc2[nH]ncc2c1 |
CHEMBL16426 | CN/C(=N\CCSCc1[nH]cnc1C)S(=O)O |
CHEMBL16303 | O=C(O)C1CC2CC(c3ccc(-c4nn[nH]n4)cc3)CCC2CN1 |
CHEMBL16304 | CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(COCC(=O)O)n3Cc2ccc(Cl)cc2)S1 |
CHEMBL16385 | N[C@@H](Cc1ccc(O)cc1)C(=O)N/C1=C/CCCC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CCNC1=O |
CHEMBL16386 | CCCc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 |
CHEMBL16387 | Nc1cccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1 |
CHEMBL16402 | CC(C)CC(C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)C(O)CS |
CHEMBL16403 | CCOC(=O)C(=O)Nc1nc(-c2ccc(OC)cc2OC)cs1 |
CHEMBL16404 | CN(Cc1ccccc1)C(=O)OCCCc1c[nH]cn1 |
CHEMBL4543524 | CCc1c[nH]c(C(=O)NCCCCN2CCN(c3cccc(CC)c3Cl)CC2)n1 |
CHEMBL4543525 | COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CC5CCCCC5C4)C3)cc2c1 |
CHEMBL4543526 | O=C1CCC(C(O)CC2c3c(F)cccc3-c3cncn32)CC1 |
CHEMBL16142 | O=C(Nc1ccccc1)OCCCc1c[nH]cn1 |
CHEMBL15777 | C[C@H](CS)C(=O)N1C[C@@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)O |
CHEMBL15874 | Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
CHEMBL15875 | CC1(C)C=C(C(=O)NCCCNC(=O)C2CCCCC2C(=O)O)C(C)(C)N1 |
CHEMBL15876 | O=C(CCCc1ccccc1)NC1CCOC1=O |
CHEMBL15877 | O=C(NN1CC2CCCC2C1)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1 |
CHEMBL16427 | CCCS(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1 |
CHEMBL16428 | O=C1CCC(CNC(=O)c2ccccc2)(c2ccccc2)CC1 |
CHEMBL16099 | CC(C)CC(C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C)C(O)CS |
CHEMBL16100 | O=C(CC(=O)NC1CCOC1=O)Cc1ccccc1Cl |
CHEMBL16101 | CCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 |
CHEMBL16102 | CCCCC |
CHEMBL16388 | CC(=O)NCC1CN(c2cccc(Cl)c2)C(=O)O1 |
CHEMBL16389 | CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCSC(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1 |
CHEMBL16123 | Cn1c(=O)sc2cc(CCCCN3CCC(Cc4ccccc4)CC3)ccc21 |
CHEMBL16124 | Nc1c(F)c(N2CCNCC2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 |
CHEMBL16127 | C=CCONC1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1 |
CHEMBL15953 | Cc1cc2c(s1)CNCC2c1ccc(Br)cc1 |
CHEMBL571 | CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1 |
CHEMBL16045 | CN(C)c1ccc(-c2csc(NC(=O)C(=O)O)n2)cc1 |
CHEMBL15968 | Oc1cc(-c2ccccc2)nc2cc(Cl)ccc12 |
CHEMBL15970 | COc1ccccc1CN[C@H]1C2CC[N+](Cc3ccccc3)(CC2)[C@H]1C(c1ccccc1)c1ccccc1.[Br-] |
CHEMBL4543583 | O=C(CCS(=O)(=O)CCO)Nc1ccccc1 |
CHEMBL15971 | Cc1[nH]cnc1CSCC/N=C(\N)c1ccc(O)cc1 |
CHEMBL16103 | CCCCc1ccc(Nc2nc(Cl)c3[nH]cnc3n2)cc1 |
CHEMBL16104 | C=CC[C@H](NC(=O)[C@@H]1C[C@@H](CCCc2cccc3ccccc23)c2c(Cl)nc(NCc3ccccc3)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1 |
CHEMBL16105 | OCC(O)C(O)C(O)C(O)CO |
CHEMBL16190 | CC(=O)SC[C@@H](C)C(=O)N1C[C@@H](Cc2ccccc2)C[C@H]1C(=O)O |
CHEMBL16191 | O=C(CC(=O)NC1CCOC1=O)Cc1ccc(Br)cc1 |
CHEMBL3309322 | O=C(NCc1ccc(Oc2ccccc2)cc1)c1ccccn1 |
CHEMBL16215 | COc1ccc(NC(=O)Nc2nc3ccccc3n3c(=O)n(-c4ccccc4)nc23)cc1 |
CHEMBL579 | C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2 |
CHEMBL4543377 | Cc1nc([N+](=O)[O-])cn1Cc1nn(CN2CCN(C)CC2)c(=S)o1 |
CHEMBL4543378 | Cc1onc(-c2ccc(Cl)cc2Cl)c1-c1csc(Nc2c(Cl)cccc2Cl)n1 |
CHEMBL4543379 | COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(N(Cc3ccc(F)cc3)Cc3ccc(F)cc3)cc2)cc1 |
CHEMBL4543380 | COc1ccccc1-c1nnc(Nc2ccc(CC(N)=O)c(F)c2)c2c1CCC2 |
CHEMBL4543381 | NC1COC2(CCC2)C1 |
CHEMBL16216 | O=c1oc(Br)ccc1Cc1ccc2ccccc2c1 |
CHEMBL16218 | CCCCc1ccc(Nc2nc(OC)c3ncn(COCCO)c3n2)cc1 |
CHEMBL16219 | CCCCc1ccc(Nc2nc(S)c3ncn(COCCO)c3n2)cc1 |
CHEMBL16046 | CC(NC(=O)C(CC(=O)NO)Cc1ccccc1)C(=O)O |
CHEMBL16048 | CC(C)(C)c1cc(/C=C2\SC(NC#N)=NC2=O)cc(C(C)(C)C)c1O |
CHEMBL16049 | Cc1cccc(C)c1S(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1 |
CHEMBL16050 | CC(=O)c1c(O)n(O)c2cc(NC(=O)c3cccs3)ccc12 |
CHEMBL15972 | O=Cc1ccccc1 |
CHEMBL15973 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)NC(C)C3)c(F)c21 |
CHEMBL16353 | CC(C)Sc1nnc(-c2cc(C(C)C)c(O)c(C(C)C)c2)s1 |
CHEMBL16354 | O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)Cc3ccccc3)c1)C1CC1)CCCCCC2 |
CHEMBL16355 | Fc1cc(F)cc(CNc2nc(C(F)(F)F)nc3ccccc23)c1 |
CHEMBL16192 | COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1 |
CHEMBL16193 | CCCCc1ccc(Nc2nc(O)c3[nH]cnc3n2)cc1 |
CHEMBL16194 | CCOC(=O)C(=O)Nc1nc(-c2c(C)cc(C)cc2O)cs1 |
CHEMBL16277 | O=C(O)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)CP(=O)(O)CCCCc1ccccc1 |
CHEMBL16278 | COc1ccc(COc2ccc(-c3nn(CCC#N)c(=S)o3)cc2)cc1 |
CHEMBL3309340 | COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1O |
CHEMBL16305 | CC(=O)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12 |
CHEMBL16306 | CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)O)c1ccc2c(c1)OCO2 |
CHEMBL16307 | CC(=O)NCC1CN(c2ccc(C(C)=O)c(O)c2)C(=O)O1 |
CHEMBL16308 | C=CCN(C)C(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 |
CHEMBL17107 | O=C(O)CNC(=O)C(Cc1ccccc1)C(=O)NO |
CHEMBL15759 | COc1ccc(CNCCNC(=O)C2=CC(C)(C)NC2(C)C)cc1OC |
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