chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL27402 | O=C1c2ccccc2OCN1CCCCCO[N+](=O)[O-] |
CHEMBL27405 | CC(C)=CCC/C(C)=C/CC/C(=C/CC/C(C)=C/C/N=C(\S)NCCc1ccccc1)CO |
CHEMBL27406 | COCC(O)Cn1c(S(C)(=O)=O)nc2ccccc21 |
CHEMBL27407 | N[C@@H](CS)C(=O)Nc1cccc(Oc2cccc(C(=O)O)c2)c1 |
CHEMBL27408 | COc1ccc(C(C(=O)NC(C)(C)C)N2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccc([N+](=O)[O-])cc2)cc1 |
CHEMBL27499 | FC(F)(F)c1ccc2c(c1)CNCC2 |
CHEMBL27501 | C[C@H]1CC[C@H](C)N1CCCOc1ccc(-c2ccc(C(=O)N3CCCC3)cc2)cc1 |
CHEMBL27502 | OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)ncnc31)C[C@@H]2O |
CHEMBL27503 | Cc1cnc2nc(O)c(O)nc2c1 |
CHEMBL27504 | COc1cc(NC(=O)C(=O)NC(C)C)ccc1-c1cnco1 |
CHEMBL27590 | CCCN1CCN(c2cccc3c2OCCO3)CC1 |
CHEMBL27508 | CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CCC)c1=O |
CHEMBL27596 | COc1ccc2nc(O)c(O)nc2n1 |
CHEMBL27597 | CC1Cc2c(c3cccnc3n(-c3cccc(Cl)c3)c2=O)O1 |
CHEMBL27599 | O=S(=O)(c1ccc2c(c1)CNCC2)C(Cl)(Cl)Cl |
CHEMBL27600 | OCCCCCNCc1c2ccccc2c(CNCCCCCO)c2ccccc12 |
CHEMBL27601 | NS(=O)(=O)c1ccccc1 |
CHEMBL25685 | CCN(CC)CCCOc1ccc(-c2ccc(C(=O)N3CCC(C)CC3)cc2)cc1 |
CHEMBL25686 | CCCCc1nc(Cl)c(CC(=O)O)n1Cc1ccc(C(=O)O)cc1 |
CHEMBL25765 | COC(=O)c1c(CN2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1 |
CHEMBL25766 | CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CS)[C@H]2S1(=O)=O |
CHEMBL26779 | Cc1nc2c(c(C(N)=O)c1[N+](=O)[O-])c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C |
CHEMBL26780 | CC1(C)O[C@H]2[C@@H]3OC4(CCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1 |
CHEMBL26781 | CC(C)NCC(O)COc1cccc2[nH]c(C#N)cc12 |
CHEMBL26782 | CCC(=O)N1CCN(c2cccc(Cl)c2)CC1 |
CHEMBL26783 | CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2ccccc2C1 |
CHEMBL26879 | CC(=O)c1ccc2c(c1)CNCC2 |
CHEMBL26880 | O=C(c1ccc(-c2ccc(OCCCN3CCCC3)cc2)cc1)N1CCCC1 |
CHEMBL26881 | Cc1cc(CCCCCCCOc2ccc(C3=NC(C)CO3)cc2Cl)on1 |
CHEMBL26882 | CO[C@]1(c2cnc(S(=O)(=O)c3ccc(/C(C)=N/O)cc3)s2)CCO[C@@H](C)C1 |
CHEMBL26975 | CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)C1COc2cccc(OC)c2C1 |
CHEMBL26982 | Oc1ccc2nc(O)c(O)nc2n1 |
CHEMBL26984 | CCCCNC(=O)NC1CCN(c2ncnc3cc(OC)c(OC)cc23)CC1 |
CHEMBL26985 | CCCC[C@]1(c2ccccc2)OC[C@H]([C@@H]2CCCCN2)O1 |
CHEMBL4435363 | O=[N+]([O-])c1cccc(CSc2nnc(N3CCNCC3)s2)c1 |
CHEMBL4435364 | O=C(c1cc(-c2ccc(=O)[nH]c2)on1)N1CCC(Cc2ccccc2)CC1 |
CHEMBL4435365 | COc1c(-c2ccc(F)c(F)c2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12 |
CHEMBL4435366 | CC(C)Oc1cc2ncnc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c2c2c1OCCO2 |
CHEMBL4435367 | Nc1nc2c(s1)CCN(CCCCN1CCN(c3ncccn3)CC1)CC2 |
CHEMBL4435368 | C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(C(=O)O)cc1 |
CHEMBL4435369 | O=C(N1CCCN(Cc2ccc(Oc3ccccc3)cc2)CC1)n1cccn1 |
CHEMBL4435370 | COC(=O)CC1CCN(C(=O)c2cc3c(o2)C(=O)c2ccccc2C3=O)CC1 |
CHEMBL4435371 | COc1cc2nc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)cc3)sc2cc1OC |
CHEMBL4435372 | N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1OCC(=O)NCC1CC1 |
CHEMBL27079 | Cc1nc(O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1CCO |
CHEMBL26991 | COc1ccc2oc3c(c(C)nn3-c3cccc(N)c3)c(=O)c2c1 |
CHEMBL26992 | C=C(c1cc(Cl)ccc1OC(C)c1cccc(Cl)c1)n1ccnc1 |
CHEMBL27085 | Cc1nc(O)c2c(ccc3[nH]c(Nc4c(Cl)cccc4Cl)nc32)c1C |
CHEMBL27086 | CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COC(N)=O)O1 |
CHEMBL27090 | COC(=O)CCC(=O)N[C@@H]1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 |
CHEMBL27091 | O=c1cnn(-c2cc(Cl)c(S(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)c(=O)[nH]1 |
CHEMBL27092 | COc1cc(-n2ncc(=O)[nH]c2=O)ccc1S(=O)(=O)c1ccc(Cl)cc1 |
CHEMBL27093 | O=C1NCN(c2ccccc2)C12CCN(C1CCc3cc(Cl)ccc3C1)CC2 |
CHEMBL27182 | C=C(c1cc(Cl)ccc1OCCC)n1ccnc1 |
CHEMBL27095 | O=C1NCC2(CCN(CC(O)C3COc4ccccc4O3)CC2)O1 |
CHEMBL27096 | COC(=O)C1=CCC[S+](C)C1 |
CHEMBL27097 | C1=C(c2ccccc2)c2nccn2CC1 |
CHEMBL27098 | CCCCC(=O)NCCCCN1CCN(c2ccccc2OC)CC1 |
CHEMBL27099 | CC(=O)N1CCN(c2cccc(Cl)c2)CC1 |
CHEMBL27101 | Oc1cc2c(cc1O)[C@H]1c3ccc(F)nc3CN[C@@H]1CC2 |
CHEMBL3310394 | CC(C)(NC(=O)Cc1csc(-c2ncc(C#N)cc2O)n1)C(=O)O |
CHEMBL27200 | C=C(/C=C/P(=O)(O)O)Cn1cnc2c(O)nc(N)nc21 |
CHEMBL27285 | COC1(c2csc(Sc3ccc4c(c3)OCC/C4=N\OCC#N)c2)CCOCC1 |
CHEMBL4435458 | CSCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C... |
CHEMBL4435459 | Br.COc1ccc(OC)c(-c2cn3nc(-c4c[nH]c5ccccc45)sc3n2)c1 |
CHEMBL4435460 | CCOc1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1 |
CHEMBL4435461 | COc1cc(OC)cc(-c2ccc(-c3ccc(C(=N)N)o3)o2)c1 |
CHEMBL27289 | C=C(c1ccccc1OCc1cccc(Cl)c1)n1ccnc1 |
CHEMBL27382 | CCN1CC2(CCN(CC(O)C3COc4ccccc4O3)CC2)OC1=O |
CHEMBL27383 | CC(C)N1CC2(CCN(CC(O)C3COc4ccccc4O3)CC2)OC1=O |
CHEMBL27384 | COc1noc2c1CN(C)CC2 |
CHEMBL27385 | O=C1C(=Cc2ccccc2)C(=O)c2ccccc21 |
CHEMBL27386 | Nc1ccc([C@@]23C[C@@H]2C(=O)NC3=O)cc1 |
CHEMBL27387 | O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C[S+]([O-])C3 |
CHEMBL3311239 | COc1cc(NCc2cccc3cccnc23)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1 |
CHEMBL27391 | CCc1ccc(C(=O)c2ccc(F)cc2)c(OC(C)=O)c1 |
CHEMBL27392 | C=CC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1 |
CHEMBL27393 | O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccccc1 |
CHEMBL27475 | CCC(C)C(=O)C(=O)OCCc1c[nH]c2ccccc12 |
CHEMBL27476 | COC(=O)c1cccc(Oc2ccc(NC(=O)[C@@H](N)CS)cc2)c1 |
CHEMBL27396 | c1ccc2c(CNCCN3CCOCC3)c3ccccc3c(CNCCN3CCOCC3)c2c1 |
CHEMBL27397 | CC1OC(OC2CCCCC2OCCCCCCCCC(C(=O)O)C(=O)O)C(O)C(O)C1O |
CHEMBL27398 | CCc1ccc(O)c(C(O)c2ccc(Cl)cc2)c1 |
CHEMBL27404 | COc1cc(OCC=C(C)C)c2c(=O)c3c(OC)c(OC)ccc3oc2c1 |
CHEMBL27486 | CCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@@H](N)CS |
CHEMBL27487 | O=C1CCCC(c2ccccc2)N1 |
CHEMBL27488 | O=C(CBr)Nc1ccc(Cn2c3c(c4ccccc42)C[C@@]2(O)C4Cc5ccc(O)c6c5C2(CCN4CC2CC2)[C@H]3O6)cc1 |
CHEMBL4435529 | COc1cccc2[nH]cc(CCNCc3ccc(-c4ccccc4)o3)c12 |
CHEMBL4435530 | O=C(CCCNCc1ccc(O)c2ncccc12)Nc1ccccc1 |
CHEMBL27489 | CCCOc1ccc(Cl)cc1C(=C(C)C)n1ccnc1 |
CHEMBL27493 | CCCCN1CC2(CCN(CC(O)C3COc4ccccc4O3)CC2)OC1=O |
CHEMBL27494 | CSc1ncnc2c1ncn2C1OC(CO)C(O)C1O |
CHEMBL27495 | CCOC(=O)n1cc(F)c(=O)n(C(=O)c2ccccc2)c1=O |
CHEMBL27496 | CCCn1c(=O)c2nc(/C=C/c3ccc(OC)c(OC)c3)[nH]c2n(CCC)c1=O |
CHEMBL27497 | N#Cc1c2n(c3c(N4CCN(CCc5ccccc5)CC4)nc(-c4ccccc4)nc13)CCCC2 |
CHEMBL27591 | CCCCCN1C(=O)C2CC(c3ccc(N)cc3)(C2)C1=O |
CHEMBL27592 | Brc1ccc2[nH]cc(C3=CCNCC3)c2c1 |
CHEMBL27593 | OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)C[C@@H]2O |
CHEMBL27594 | COc1ccc2c(c1)OCC(c1ccc(Cl)cc1)=C2c1ccc(OCCN2CCCC2)cc1 |
CHEMBL27595 | CC[C@]1(c2ccc(O)cc2)OC[C@H]([C@@H]2CCCCN2)O1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.