chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL18225 | COC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F |
CHEMBL18226 | CCCCCOc1c(OC)cc(NC(C)CCCN)c2nccc(C)c12 |
CHEMBL18227 | CC(C)c1nc(CC(=O)O)c(-c2ccco2)o1 |
CHEMBL18228 | CCOC(=O)c1ccc(COc2ccc(OCCCc3nnn[nH]3)cc2)nc1 |
CHEMBL3310185 | CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(N)=O)cc2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 |
CHEMBL18247 | O=c1[nH]c(=O)n(COCCO)cc1Cc1cccc(Oc2ccc(F)cc2)c1 |
CHEMBL18248 | CC(C)(CC(=O)O)Cc1nc2ccccc2n1Cc1ccc(O)cc1 |
CHEMBL1163492 | CCN(C(=O)NCc1ccc(F)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 |
CHEMBL598 | Nc1nc(F)nc2c1ncn2C1OC(CO)C(O)C1O |
CHEMBL18351 | COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC)cc1O |
CHEMBL18435 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCO)CCCC(=O)O |
CHEMBL18436 | CCCCn1ncnc1-c1ccccc1NCC1=NCCN1 |
CHEMBL18437 | CC(=O)c1cc(OCCCC#N)ccc1OCc1cccc(Cl)c1 |
CHEMBL18016 | COc1cc2nc(N3CCC(N4Cc5ccccc5C4=O)CC3)nc(N)c2cc1OC |
CHEMBL18017 | OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccccc2OCc2ccccc2)CC1 |
CHEMBL18018 | Cc1ccccc1Nc1cc(NCc2ccco2)c(S(=O)(=O)[O-])cc1S(N)(=O)=O.[Na+] |
CHEMBL18111 | CCCNCCCNCCCCNCCCNCCC |
CHEMBL18311 | C(CCCN1CCCC1)CCNCCSSCCNCCCCCCN1CCCC1 |
CHEMBL18312 | CC1(O)OC(=O)C(c2ccc3ccccc3c2)=C1c1ccc(S(C)(=O)=O)cc1 |
CHEMBL18313 | COc1ccc(/N=N/C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cc1 |
CHEMBL18314 | Nc1ccn([C@H]2CS[C@@H](CO)O2)c(=O)n1 |
CHEMBL18315 | CCOc1cc(OCC)c2c(=O)c(O)c(-c3ccc(OCC)c(OCC)c3)oc2c1 |
CHEMBL18337 | Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)NCC(=O)O)CCCC3)cc2)c1 |
CHEMBL18338 | C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O |
CHEMBL18418 | CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2CO1 |
CHEMBL18184 | COc1cccc2c1CCc1c[nH]nc1-2 |
CHEMBL18185 | N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NS(=O)(=O)c3ccccc3C(F)(F)F)C(=O)O)C2)cc1.O=C(O)C(F)(F)F |
CHEMBL18186 | COc1ccc(-c2nc(CN)sc2-c2ccc(OC)cc2)cc1 |
CHEMBL18187 | Cc1ccccc1-c1n[nH]c(-c2ccc(-c3ccccc3)cc2)n1 |
CHEMBL17904 | Nc1ccccc1CNCCCCCCNCCSSCCNCCCCCCNCc1ccccc1N |
CHEMBL18112 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCO)CCCC(=O)O |
CHEMBL18113 | CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)NCc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(Cc1ccccc1)Cc1ccccc1)C(C)C)C(C)C)C(=O)O |
CHEMBL18115 | OCC1OC(n2cnc3c(NCc4ccco4)ncnc32)C(O)C1O |
CHEMBL18116 | Cc1cccc(N2CC(CO)OC2=O)c1 |
CHEMBL18117 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(S)CCCC(=O)O |
CHEMBL18203 | c1ccc(COCCCCCCNCCSSCCNCCCCCCOCc2ccccc2)cc1 |
CHEMBL18396 | COc1cc(OCc2ccc(OCc3ccc4ccccc4n3)cc2)cc(-c2nn[nH]n2)c1 |
CHEMBL18397 | c1cc(CN2CCCNCCNCCCNCC2)ncc1CN1CCCNCCNCCCNCC1 |
CHEMBL18398 | O=C(O)CC(Cc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccccc1 |
CHEMBL18420 | c1cc(OCCCc2nnn[nH]2)cc(OCc2cnc3ccccc3c2)c1 |
CHEMBL18421 | CC(C)(CC(=O)O)Cc1nc2ccccc2n1Cc1ccc(F)cc1 |
CHEMBL18422 | Cn1cncc1[C@H]1OC(C)(C)OC[C@H]1C/C=C\CCC(=O)O |
CHEMBL603 | COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12 |
CHEMBL3310366 | CCn1c(=O)c2c3c(cnc2n(CC)c1=O)C(=O)C1=C(C3=O)C2CCC1C2 |
CHEMBL4543446 | CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccncc1 |
CHEMBL17905 | O=S1NC(Cc2cc3cc(Cl)ccc3s2)=NO1 |
CHEMBL17906 | CC(=O)NC1=C(C)C(=O)c2c(nc3n2CCC3OC(N)=O)C1=N |
CHEMBL17908 | NC(N)=NC(=O)c1nc(Cl)c(N)nc1N.NS(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccco2)cc1Oc1ccccc1 |
CHEMBL17909 | Oc1ccc2c(c1)OC[C@@H](N1CCC(Cc3ccccc3)CC1)[C@H]2O |
CHEMBL17999 | CCCC[S+]([O-])c1cc(NCc2ccco2)c(S(=O)(=O)[O-])cc1S(N)(=O)=O.[Na+] |
CHEMBL18204 | c1cc(OCc2ccc3ccccc3n2)cc(OCc2ccccc2Cc2nnn[nH]2)c1 |
CHEMBL18205 | COc1ccc(-c2nc(SC(C)C)[nH]c2-c2ccc(OC)cc2)cc1 |
CHEMBL18206 | O=C(O)CC1(Cc2nc3cc(F)ccc3n2Cc2ccc(Cl)cc2)CCCC1 |
CHEMBL17926 | CN1CC=C(c2ncccc2Cl)CC1 |
CHEMBL18494 | Cc1cn(C2C=CC(OCP(=O)([O-])[O-])CO2)c(=O)[nH]c1=O.[Na+].[Na+] |
CHEMBL18495 | Oc1ccc2c(Cc3ccc(CN4CCCC4)cc3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1 |
CHEMBL4543456 | COC1CCCN(C(=O)c2ccccc2C(C)=O)C1 |
CHEMBL18496 | CCCCCCC(C(C)O)n1cnc2c(N)nccc21 |
CHEMBL18497 | COc1ccc(-c2nc(C(=O)NCCc3cccnc3)sc2-c2ccc(OC)cc2)cc1 |
CHEMBL3310245 | C[C@H](N[C@H](C)[C@@H](O)c1ccccc1)c1ccccc1.Cl |
CHEMBL18509 | COc1ccc(N(/C=N/c2ccn(C3CSC(CO)O3)c(=O)n2)c2ccc(OC)cc2)cc1 |
CHEMBL18510 | COC(=O)c1sc(CCC(C)C)cc1NC(=O)Nc1ccc(C)cc1 |
CHEMBL18511 | CC1CN1CC(O)CC1CC1 |
CHEMBL18250 | COc1ccc(Cc2oc3c(Cl)cc(C)c(O)c3c2C)cc1 |
CHEMBL18251 | CC1(O)OC(=O)C(c2ccc(Cl)c(Cl)c2)=C1c1ccc(S(C)(=O)=O)cc1 |
CHEMBL18252 | C[Si](C)(C)OC1(C#N)CCCCC1 |
CHEMBL18000 | CSc1ccc(Cn2c(CC(C)(C)CC(=O)O)nc3cc(Cl)ccc32)cc1 |
CHEMBL18001 | Nc1ncnc2c1ncn2C1OC(COS(N)(=O)=O)C(O)C1O |
CHEMBL18003 | CC1(CO)OC(n2cnc3c(N)ncnc32)C(O)C1O |
CHEMBL18094 | c1ccc(N2CCNCC2)nc1 |
CHEMBL18095 | CO[C@@H]1[C@@H](C)O[C@@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)[C@@H](OC(=O)OCc2ccccc2)[C@@H]1OC(=O)OCc1ccccc1 |
CHEMBL17928 | N=C(N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(C(=O)CC(c4ccccc4)c4ccccc4)CC(=O)N32)CC1 |
CHEMBL17929 | O=c1[nH]oc(=O)[nH]1 |
CHEMBL17930 | CC(=O)c1ccccc1OCCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1 |
CHEMBL18019 | [N-]=[N+]=NC[C@H]1CN(n2cccc2)C(=O)O1 |
CHEMBL18020 | CC(C)S(=O)(=O)c1c(O)n(Cc2ccccc2)c(=O)c2ccc(Cl)cc12 |
CHEMBL18498 | COC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1 |
CHEMBL18229 | N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NS(=O)(=O)c3cccc(Br)c3)C(=O)O)C2)cc1.O=C(O)C(F)(F)F |
CHEMBL18230 | CCCCN(CC)c1nc(C)nc2c1sc(=S)n2-c1ccc(C(C)C)cc1Br |
CHEMBL18231 | [O-][S+](c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(F)(F)C(F)F |
CHEMBL4543473 | COc1ccccc1OCC(C)CN |
CHEMBL4543474 | COC(=O)[C@H](CC(C)C)NC(=O)c1cn(-c2ccccc2N)nn1 |
CHEMBL4543475 | C#CC(=O)Nc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1 |
CHEMBL4543476 | COc1ccc(-c2csc3nc(-c4cccnc4)nc(NCCN4CCOCC4)c23)cc1OC |
CHEMBL4543477 | COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(-c4ccc(Cl)cc4)c3=O)noc1-2 |
CHEMBL4543478 | COc1ccccc1Cn1c(=O)c2sccc2n2c(=O)n(CC(=O)c3ccc(C)cc3C)nc12 |
CHEMBL4543479 | CN(Cc1ccc(Cl)cc1Cl)C(=O)c1ccc(NC(=O)C2CC2)cc1 |
CHEMBL4543480 | COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N/N=C2/SCC(=O)N2c2ccccc2)cc1 |
CHEMBL3310247 | CC[C@@H](N[C@@H](C)[C@H](O)c1ccccc1)c1ccccc1.Cl |
CHEMBL3310248 | CC(C)C[C@@H](C)N[C@@H](C)[C@H](O)c1ccccc1.Cl |
CHEMBL18253 | C[C@H]1OCC[C@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |
CHEMBL18254 | CC1(O)OC(=O)C(c2ccc(Cl)cc2Cl)=C1c1ccc(S(C)(=O)=O)cc1 |
CHEMBL18339 | c1ccc2nc(COc3ccc(COc4ccc(-c5nn[nH]n5)cc4)cc3)ccc2c1 |
CHEMBL18340 | O=C(Nc1ccc2ccccc2n1)c1ccc(OCCCc2nnn[nH]2)cc1 |
CHEMBL18096 | CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 |
CHEMBL18097 | O=C(O)c1cc(CN2CCCNCCNCCCNCC2)cc(CN2CCCNCCNCCCNCC2)c1 |
CHEMBL18098 | CC(=O)c1ccc2c(c1)C(=O)C1(CC1)O2 |
CHEMBL18099 | Cc1cn(C2C=CC(COP(=O)(NC(C)C(=O)OCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O |
CHEMBL18188 | CCCCCCC(C(C)O)n1cnc(C(=O)NCCO)c1 |
CHEMBL18021 | CCN(CCCN)CCCCN(CC)CCCN |
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