chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL17640 | CC(C)(CC(=O)O)Cc1nc2cc(F)ccc2n1Cc1ccc(Br)cc1 |
CHEMBL17641 | CSc1cccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)c1 |
CHEMBL17642 | CCCS(=O)(=O)N(c1cccc(OCc2nc3ccccc3s2)c1)S(=O)(=O)CCC |
CHEMBL17662 | O=C1Nc2ccc(F)c(F)c2C(OCC=C(Cl)Cl)(C(F)(F)F)O1 |
CHEMBL17664 | CC(=O)OC(C)(C)[C@H]1CC[C@](C)([C@@H](O)CC[C@](C)(O)[C@H]2CC[C@H]3O[C@@H]([C@]4(C)CC[C@@H](Br)C(C)(C)O4)CC[C@]3(C)O2)O1 |
CHEMBL17665 | CN1CCN(CCC(=O)Nc2ccccc2Sc2cccc(NC(=O)CCCCCC(=O)Nc3cccc(Sc4ccccc4N)c3)c2)CC1 |
CHEMBL17666 | COCCN(CCOC)c1nc(C)nc2c1sc(=O)n2-c1ccc(C(C)C)cc1Br |
CHEMBL17956 | Cc1cnc(N/C(O)=C2\C(=O)N(Cc3ccccc3)C(=O)c3ccc(Cl)cc32)s1 |
CHEMBL17957 | CC1(C)OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccs2)O1 |
CHEMBL17958 | OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccc(-c3ccccc3)cc2)CC1 |
CHEMBL17959 | CCNCCn1c(N2CCN(C)CC2)nc2ccccc21 |
CHEMBL18050 | CCCc1ccc2oc(Cc3ccc(OC)cc3)c(C)c2c1O |
CHEMBL17986 | O=c1[nH]c(=O)n(COCCO)cc1Cc1cccc(Oc2cccc(Cl)c2)c1 |
CHEMBL18076 | Cc1ccc(N(/C=N/c2ccn(C3CSC(CO)O3)c(=O)n2)c2ccc(C)cc2)cc1 |
CHEMBL18077 | NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccco2)cc1S(=O)(=O)C1CCCCC1.[Na+] |
CHEMBL18078 | CCCCCCC(C(C)O)n1cnc(C(N)=O)c1Cl |
CHEMBL18079 | CC1CCC(C)N1CC(O)COC(c1ccccc1)c1ccccc1 |
CHEMBL17643 | NC[C@@H]1CN(n2cccc2)C(=O)O1 |
CHEMBL17644 | CC(C)CCOC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 |
CHEMBL17731 | CC1=NN(C(=O)Nc2cccc3ccccc23)C(C)=NN1C(=O)Nc1cccc2ccccc12 |
CHEMBL17732 | O=S(=O)(Nc1cccc(Oc2ccccn2)c1)C(F)(F)F |
CHEMBL17733 | CC(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 |
CHEMBL17750 | O=NN1CCCC1c1ccc[n+]([O-])c1 |
CHEMBL17751 | CC(=O)Nc1ccc(N(CCCl)CCCl)cc1 |
CHEMBL17752 | CNCc1ccc([C@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)o1 |
CHEMBL17753 | CCC(=O)OC1CCn2c1nc1c2C(=O)C(C)=C(N2CC2)C1=O |
CHEMBL17754 | CCCCCCCCCCCC(=O)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1O |
CHEMBL17755 | NC(=S)c1cccc(-c2ccccn2)n1 |
CHEMBL18051 | CO/N=C(/C#N)C1=CCCN(C)C1 |
CHEMBL18052 | COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2CCC3OC(=O)c2cccnc2)C1=O |
CHEMBL18053 | CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCC(O)C1 |
CHEMBL18054 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)=N\O |
CHEMBL18055 | N=C(N)c1ccc2c(c1)CCC2NC(=O)[C@@H]1CC[C@H]2CN(S(=O)(=O)C(c3ccccc3)c3ccccc3)CC(=O)N21 |
CHEMBL18056 | CCCCCC(C#N)O[Si](C)(C)C |
CHEMBL18080 | CC(C)S(=O)(=O)c1c(O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc12 |
CHEMBL18167 | CC1=NN(C(=O)Nc2ccc(Cl)cc2)C(C)=NN1C(=O)Nc1ccc(Cl)cc1 |
CHEMBL18168 | CC1=NN(C(=O)Nc2cccc(Cl)c2)C(C)=NN1C(=O)Nc1cccc(Cl)c1 |
CHEMBL18169 | CC(=O)NC1=C(C)C(=O)c2c(nc3n2CCC3OC(N)=O)C1=O |
CHEMBL18170 | CC1(C)OC(/C=C/c2ccc(Cl)cc2)=CC1=O |
CHEMBL17815 | CCCc1cc(Cl)c2oc(Cc3ccc(OC)cc3)c(C)c2c1O |
CHEMBL17816 | O=S(=O)(Nc1cccc(Oc2cccc3cccnc23)c1)C(F)(F)F |
CHEMBL17818 | CCS(=O)(=O)Nc1cccc(OCc2ccc3ccccc3c2)c1 |
CHEMBL17819 | Cc1nc(-c2ccccc2NCC2=NCCN2)n(C)n1 |
CHEMBL17495 | COc1cc(C(C)=O)ccc1OCCCN1CCC(C(O)(c2cccc(F)c2)c2cccc(F)c2)CC1 |
CHEMBL17496 | O=C(O[C@H]1CC[C@H](Nc2nc(Nc3ccccc3)c3ccccc3n2)CC1)c1ccccc1 |
CHEMBL17497 | CCOC(=O)/C=C/c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O |
CHEMBL17498 | O=c1[nH]c(=O)n(COC(CO)CO)cc1Cc1cccc(Oc2cccc(F)c2)c1 |
CHEMBL18209 | CCOc1cc(OCC)c2c(=O)c(OCCO)c(-c3ccc(OCC)c(OCC)c3)oc2c1 |
CHEMBL18210 | Cn1cnc2c(N(C(N)=O)c3c(F)cccc3F)nc(-c3cc(F)cc(F)c3)nc21 |
CHEMBL18324 | CC1(C)OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cncnc2)O1 |
CHEMBL18325 | CC1(C)OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2ccnnc2)O1 |
CHEMBL18328 | CCCC[S+]([O-])c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 |
CHEMBL18330 | CCCC(=O)Oc1cc(OC(=O)CCC)c2c(=O)c(OC(=O)CCC)c(-c3ccc(OC(=O)CCC)c(OC(=O)CCC)c3)oc2c1 |
CHEMBL18405 | c1cc(OCc2ccc(Cc3nnn[nH]3)cc2)cc(OCc2ccc3ccccc3n2)c1 |
CHEMBL18407 | CCCCCCCC=O |
CHEMBL3310307 | Cc1nc2ccccn2c1C(=O)N/N=C/c1ccc(O)cc1 |
CHEMBL18346 | O=C(O)CCCSc1nc2cc(Cl)cnc2n1Cc1ccc(Br)cc1F |
CHEMBL18347 | COc1ccc(C(C2=C(C)C(=O)c3ccccc3C2=O)c2ccc(C(C)C)cc(=O)c2O)cc1 |
CHEMBL18430 | CN1Cc2c(N)cccc2C(c2ccc(F)cc2)C1 |
CHEMBL4543436 | CCC(O)(CC)CCN |
CHEMBL4543437 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C... |
CHEMBL18431 | CCCCCC(C)(C#N)O[Si](C)(C)C |
CHEMBL18194 | CN1CC=C(c2ncccc2F)CC1 |
CHEMBL18195 | CCCCCCCCCCCCCCCCOCC(CCOP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O |
CHEMBL18196 | c1ccc(-c2ccc(COc3cccc(OCCCc4nnn[nH]4)c3)nc2)cc1 |
CHEMBL18197 | CC(C)(CC(=O)O)Cc1nc2cc(Cl)cnc2n1Cc1ccc(Cl)cc1 |
CHEMBL18198 | CCCS(=O)(=O)c1cc(NCc2ccco2)c(S(=O)(=O)[O-])cc1S(N)(=O)=O.[Na+] |
CHEMBL18126 | NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(Oc2ccccc2)cc1NCc1ccco1.[K+] |
CHEMBL17843 | O=S(=O)(c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(F)(F)C(F)F |
CHEMBL4543444 | CCN1CCc2ccc(NS(=O)(=O)CC)cc21 |
CHEMBL4543445 | CN(C)CCCc1cc2c3c(c(NCCCn4cc(CCO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)nn4)cc4c3c1C(=O)N(CCCN(C)C)C4=O)C(=O)N(CCCN(C)C)C2=O |
CHEMBL17844 | CC(C)(C)NCC(O)COc1nsnc1NCCO |
CHEMBL3310182 | COc1cc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)ccc1C(=O)O |
CHEMBL18408 | CNC(=O)OC1CCn2c3c(c(COC(N)=O)c21)C(=O)C(OC)=C(C)C3=O |
CHEMBL18409 | CSCC[C@H](NC(=O)C1(Oc2ccc(CC(=O)Nc3cc(C)cc(C)c3)cc2)CCCC1)C(=O)O |
CHEMBL18410 | CCc1ccccc1-c1n[nH]c(-c2cccc(OC)c2)n1 |
CHEMBL18555 | NCCc1c[nH]cn1.N[C@@H](COCc1ccc(Br)cc1)Cc1c[nH]cn1 |
CHEMBL18556 | NC1(c2cc3ccccc3s2)CCCCC1 |
CHEMBL18432 | Cc1c[n+](CCO)ccc1/C=C/c1cccc2ccccc12.[Cl-] |
CHEMBL18433 | CCCCCCC(C(C)O)n1cnc(C(=N)S)c1 |
CHEMBL18434 | O=S(=O)(c1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)[nH]1)C(F)(F)F |
CHEMBL1163494 | CCN(C(=O)NCc1cccc(F)c1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 |
CHEMBL18518 | c1ccc(Cc2nn[nH]n2)c(COc2ccc(OCc3ccc4ccccc4n3)cc2)c1 |
CHEMBL17914 | c1ccc(Nc2nc(NC3CCCCC3)nc3ccccc23)cc1 |
CHEMBL17915 | Cc1cc(F)cc(C)c1OCC(=O)N[C@H](Cc1ccccc1)[C@H](O)C[C@@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)N1CCCNC1=O |
CHEMBL17916 | CC(C)(C)NCC(O)COc1nsnc1N(CCO)CC(=O)O |
CHEMBL17917 | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc(C(C)(C)N)cc4)C3)[C@H](C)[C@H]12 |
CHEMBL17918 | COc1ccc(-c2nc(S(=O)(=O)C(F)(F)CF)[nH]c2-c2ccc(OC)cc2)cc1 |
CHEMBL17845 | Nc1nc(CCNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)C(c4ccccc4)c4ccccc4)CC(=O)N32)c[nH]1 |
CHEMBL17847 | CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)ccc2c1=O)c1cc(F)cc(F)c1.[Cl-] |
CHEMBL17848 | COCC(=O)C1CCn2c1nc1c2C(=O)C(C)=C(N2CC2)C1=O |
CHEMBL17937 | O=S(=O)(Nc1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1)C(F)(F)F |
CHEMBL18441 | C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cc(OC)c(O)cc1I)C[C@]1(O)C(=O)C(C)=C[C@H]14)O2 |
CHEMBL18557 | CC(=O)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3 |
CHEMBL18559 | CCCc1cc(Cl)c2oc(Cc3ccc(OCC(=O)O)cc3)c(C)c2c1O |
CHEMBL18239 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)CC(=O)O |
CHEMBL3310308 | COc1ccc(/C=N/NC(=O)c2c(C)nc3ccccn23)cc1 |
CHEMBL1178061 | CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CCCCC1 |
CHEMBL4543469 | COc1ccc2c(=O)c3cccc(O)c3oc2c1 |
CHEMBL4543470 | CC(C)c1cc(C(=O)N2CC[C@@H](N)C2)nn1C(C)(C)C |
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