chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL14671 | CC(C)=CCSC1C=C(O)n2c(nc3c2C(=O)N(C)CN3C)N1Cc1ccccc1 |
CHEMBL14672 | CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N |
CHEMBL14675 | O=C(O)c1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O |
CHEMBL14962 | CCOc1ccc(-c2n[n+]3c(C)cccc3c3ccc4ccccc4c23)cc1 |
CHEMBL14963 | CCCCCCCCCCCCCCCCCC(=O)NNC(=O)C[n+]1ccccc1.[Cl-] |
CHEMBL14964 | NCC1CCC1C(=O)O |
CHEMBL14965 | C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1ccc(N)cc1)c1cc2ccccc2[nH]1 |
CHEMBL14697 | CNC(=O)c1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1 |
CHEMBL14698 | Cc1ccccc1-c1cc(O)c(SCc2ccccc2)c(=O)o1 |
CHEMBL14445 | Cc1nccc2c1[nH]c1cc(F)ccc12 |
CHEMBL14447 | COc1oc(=O)c2cc(NC(=O)Nc3ccccc3)ccc2c1Cl |
CHEMBL14448 | c1cc(C2=NCCN2)ccn1 |
CHEMBL14449 | CCN |
CHEMBL14450 | CC(C)(CC[C@@H](SCc1ccccc1C(C)(C)O)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1)CC(=O)[O-].[Na+] |
CHEMBL14451 | CC(C)(CC[C@H](SCc1ccccc1C(C)(C)O)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1)CC(=O)[O-].[Na+] |
CHEMBL14452 | CN1CN(C)c2nc3n(Cc4ccc(F)cc4)c(O)cc(=O)n3c2C1=O |
CHEMBL14453 | CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12 |
CHEMBL14531 | COC(=O)C1C2CCC(CC1c1ccc(/C=C\Br)cc1)N2 |
CHEMBL14653 | CC(=O)c1ccc(-c2cccn(C(CN3CCC(O)C3)c3ccccc3)c2=O)cc1 |
CHEMBL14654 | CC1CCC(N=Nc2ccccc2C(=O)O)=C2N(C)C=C(C(=O)O)C(=O)N21 |
CHEMBL14739 | c1ccc(Cc2ccc(OCCn3cccc4ncnc3-4)cc2)cc1 |
CHEMBL14740 | CN(CCCN1CCCCC1)c1ccnc2ccccc12 |
CHEMBL14741 | CC(=O)Nc1c([N+](=O)[O-])cc2c(c1N1CCCC1)C[C@H](O)C(C)(C)O2 |
CHEMBL14676 | CCCc1c(OCC(O)COc2cccc(NC(=O)CC(=O)OCC)c2C#N)ccc(C(C)=O)c1O |
CHEMBL14762 | CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 |
CHEMBL14763 | Oc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1 |
CHEMBL14764 | O=C1c2cccnc2C(=O)c2c(O)ccc(O)c21 |
CHEMBL3309987 | Nc1nc2c3ccccc3nc(Cc3ccc(O)cc3O)n2n1 |
CHEMBL15288 | O=C(c1ccccc1)c1ccc2c(c1)sc(=O)n2CCN1CCCC1 |
CHEMBL15289 | Clc1ccc2c(NCCCCCCCCN3CCCCC3)ccnc2c1 |
CHEMBL15037 | COC(=O)c1ccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc1 |
CHEMBL15227 | CC1CC/C(=N\Nc2ccc(I)cc2)c2ncc(C(=O)O)c(=O)n21 |
CHEMBL15228 | Cl.Oc1ccc(Cc2ncc[nH]2)cc1O |
CHEMBL15229 | N[C@H](Cc1cc(I)c(OCCc2ccccc2)c(I)c1)C(=O)O |
CHEMBL15230 | C=C(c1ccc(Cl)cc1OCC(O)CNC(C)C)n1ccnc1 |
CHEMBL15231 | C=C(c1cccc(C)c1OCC(O)CNC(C)(C)C)n1ccnc1 |
CHEMBL14716 | C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccccc32)C[C@@H](C)N1 |
CHEMBL14717 | CC(=O)Nc1cc2c(c(N3CCCC3)c1C#N)C[C@H](O)C(C)(C)O2 |
CHEMBL14718 | FC(F)(F)c1cccc(N2CCN(c3ccc(-c4ncns4)nn3)CC2)c1 |
CHEMBL15322 | CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC(C)N1 |
CHEMBL15323 | C/N=C(\NC#N)NCCSCn1nc(-c2ccccc2)ccc1=O |
CHEMBL15324 | CN(C)CC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 |
CHEMBL15325 | C=C(c1ccccc1OCC(O)CNC(C)C)n1ccc(=O)cc1 |
CHEMBL15039 | CCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CCN2C |
CHEMBL15040 | N#CCCCCn1c(=O)n(Cc2nc3ccccc3n2CCCC#N)c2ccccc21 |
CHEMBL15124 | C=CCc1ccc(OC(C)C(=O)NCCNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1 |
CHEMBL15306 | C[C@H](CS[C@H](CCc1ccccc1C(C)(C)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+] |
CHEMBL15307 | COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CCC2CCCCN2C1 |
CHEMBL15308 | N[C@H](Cc1cc(I)c(OCCc2ccncc2)c(I)c1)C(=O)O |
CHEMBL15309 | Cc1nc2ccccc2c(=O)n1CCNC(=O)C1=CC(C)(C)NC1(C)C |
CHEMBL15310 | CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)NS(=O)(=O)c1ccc(CC(C)C)s1)c1ccc2c(c1)OCO2 |
CHEMBL14719 | O=C(Nc1ccc(Cl)cc1)c1c(O)c2cccnc2n(-c2ccccc2)c1=O |
CHEMBL14806 | CCC(c1ccc(O)c(COC)c1)C(CC)c1ccc(O)c(COC)c1 |
CHEMBL14807 | CCOc1ccccc1N/N=C1\CCC(C)n2c1ncc(C(=O)O)c2=O |
CHEMBL14808 | Cc1nc(C2CN3CCC2CC3)no1 |
CHEMBL14809 | COc1ccc(-c2cc(O)c3cc4c(cc3n2)OCO4)c(OC)c1OC |
CHEMBL15011 | CN(C)c1ccc(-c2cc(O)c3ccccc3n2)cc1 |
CHEMBL15013 | CCC(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12 |
CHEMBL15014 | CCC1(C)COc2ccc(C(=O)CCCC3CC3)cc21 |
CHEMBL15016 | C/C(=C/c1ccc(O)cc1)c1ccccc1 |
CHEMBL15017 | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1 |
CHEMBL15125 | Cc1ccc(CC(=O)CC(=O)NC2CCOC2=O)cc1 |
CHEMBL15126 | CC1(C)CC(C(=O)NCCCN2C(=O)c3ccccc3C2=O)C(C)(C)N1 |
CHEMBL15127 | CCCCCCCCCCCCCCCCCCOCC(CN)OCCCCCCCCCCCC |
CHEMBL15128 | CC(=O)C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)CC[C@@H]3[C@H]1CC2 |
CHEMBL15210 | NCC1CCCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 |
CHEMBL15311 | C=C(c1ccccc1OCC(O)CN(C)C)n1ccnc1 |
CHEMBL15060 | COc1ccc2[nH]c(-c3ccccc3)c(CCNC(C)=O)c2c1 |
CHEMBL15061 | CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2)[C@@H]1O.CS(=O)(=O)O |
CHEMBL15062 | CCOC(=O)c1c(O)c2cccnc2n(-c2ccccc2)c1=O |
CHEMBL15063 | CCNc1nc(Cl)nc(NC(C)C)n1 |
CHEMBL14810 | CC(C)CCn1c(Cn2c(=O)n(CCCC#N)c3ccccc32)nc2ccccc21 |
CHEMBL14811 | C(#CCCc1c[nH]cn1)CCCCc1ccccc1 |
CHEMBL14899 | CNc1nc(Cl)c(Sc2ccccc2)c(N2CCN(C)CC2)n1 |
CHEMBL14900 | CCCCC(=O)c1ccc2c(c1)sc(=O)n2CCN(C)C |
CHEMBL14901 | CCC(=O)c1ccc2nc(O)sc2c1 |
CHEMBL14902 | COc1ccc(N(C(=O)CN2C(=O)C(Cc3n[nH]c4ccccc34)N=C(c3ccccc3)c3ccccc32)C(C)C)cc1 |
CHEMBL14903 | COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C)c2ccccc2)c2cccc(OCC(=O)O)c2)cc1OC |
CHEMBL14904 | Cc1noc(C2=CN3CCC2CC3)n1 |
CHEMBL15107 | CC(C)(C)OC(=O)c1ncn2c1CN(C(=O)N1CCN(C3CC3)CC1)c1cc(Cl)ccc1-2 |
CHEMBL15108 | CCCN(CCC)[C@H]1Cc2c(O)cccc2CC1(C)C |
CHEMBL15109 | CC(C)CCn1c(Cn2c(=O)n(S(C)(=O)=O)c3ccccc32)nc2ccccc21 |
CHEMBL15183 | CCCCCCCCCCCCCC(=O)NNC(=O)C[n+]1ccccc1.[Cl-] |
CHEMBL15211 | CCC(c1ccc(O)cc1F)C(CC)c1ccc(O)cc1F |
CHEMBL15213 | Cc1ccc(N/N=C2\CCC(C)n3c2ncc(C(=O)O)c3=O)cc1 |
CHEMBL15214 | CCCCc1nc2ccc(CO)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL15215 | CCc1cc(O)ccc1C(CC)C(CC)c1ccc(O)cc1CC |
CHEMBL3310068 | CONC(=O)[C@H](Cc1cnc(C(C)(C)C)[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc(C(C)(C)C)[nH]1)NC(=O)OC(C)(C)C |
CHEMBL15064 | C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)C[C@@H](C)N1S(C)(=O)=O.ClCCl |
CHEMBL15143 | CC1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)CC(C)N1 |
CHEMBL15144 | O=C(Nc1ccc(Cn2cnc3ncnc-3c2O)cc1)c1ccc(Cl)cc1 |
CHEMBL15145 | C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCCCCC#N)c2ccccc21 |
CHEMBL14905 | Cc1ccc(Nc2cccn(C(CN3CCCC3)c3ccccc3)c2=O)cc1 |
CHEMBL14906 | CC1CC/C(=N\Nc2ccc(C(F)(F)F)cc2)c2ncc(C(=O)O)c(=O)n21 |
CHEMBL15259 | CCCCCCCCCCCCC(O)[C@@H]1CC[C@H]([C@H](O)CCCCCCCCCC[C@H](O)CC2=C[C@H](C)OC2=O)O1 |
CHEMBL15260 | CCNCC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 |
CHEMBL15184 | CC1CC/C(=N\Nc2cccc(Br)c2)c2ncc(C(=O)O)c(=O)n21 |
CHEMBL15185 | CN(C)CCn1c(=O)oc2cc(C(=O)c3ccccc3)ccc21 |
CHEMBL15187 | CCOC(=O)C(N)Cc1c(OCC)noc1C |
CHEMBL15188 | O=C(NCCc1c(-c2ccccc2)[nH]c2ccccc12)C(F)(F)C(F)(F)F |
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