chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL16347 | Cc1c(C)c(C)c(C)c(C)c1C |
CHEMBL16348 | Cc1ccc(NC(=O)OCCCc2c[nH]cn2)cc1 |
CHEMBL16072 | O=C1COCC(=O)N1CCCCN1CCN(c2nccc3occc23)CC1 |
CHEMBL16073 | CCOc1ccc(NC(C)=O)cc1 |
CHEMBL16632 | CC(C)CC1=N/C(=C\c2ccc(F)cc2)C(=O)N(O)C1=O |
CHEMBL16633 | COC(=O)C(=O)/C=C(\O)c1ccccc1 |
CHEMBL16634 | CC(=O)NC[C@H]1CN(c2ccc(C(C)=O)c(C)c2)C(=O)O1 |
CHEMBL16635 | CCCN1CCN(C2=Nc3ccc(CC)cc3CC=C2c2ccccc2)CC1.O=C(O)/C=C/C(=O)O |
CHEMBL16636 | O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccccn3)c1)C1CC1)CCCCCC2 |
CHEMBL16750 | O=c1[nH]c2ccccc2n2c(=O)n(-c3cccc(F)c3)nc12 |
CHEMBL16751 | COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1 |
CHEMBL16752 | COc1ccc(COc2ccc(C3=NN(CCC#N)C(=O)CO3)cc2)cc1 |
CHEMBL16753 | CC(C)(C)c1cc(-c2nnc(SCCC(=O)O)s2)cc(C(C)(C)C)c1O |
CHEMBL16146 | CC1(C)Oc2ccc(-c3ccccc3)cc2C(NC(=O)c2ccc(F)cc2)[C@@H]1O |
CHEMBL16147 | Cc1c(F)c(N2CCC(N)C2)cc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F |
CHEMBL16148 | CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2Cl)cc1 |
CHEMBL16074 | Cc1cc(C)c(-c2csc(NC(=O)C(=O)O)n2)c(O)c1.NCCO |
CHEMBL16076 | Fc1ccc2[nH]ncc2c1 |
CHEMBL16078 | CCOC(=O)C(=O)Nc1nc(-c2ccccc2OC)cs1 |
CHEMBL16167 | O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1C(=O)CC[C@@H]1Cc1ccccc1 |
CHEMBL3309433 | COC(=O)CCCNC(=O)CSC1=C(C)C(=O)c2ccccc2C1=O |
CHEMBL16637 | CCCCc1ccc(=O)oc1Cl |
CHEMBL16787 | CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2n(CCC)c1=O |
CHEMBL16788 | O=c1cc(-c2ccc(Cl)c(Cl)c2)oc2cccc(O)c12 |
CHEMBL16789 | O=S(=O)(NCCNCC(O)c1ccccc1)c1ccccc1 |
CHEMBL16790 | OCC1CCC(n2cnc3c(Br)ncnc32)O1 |
CHEMBL16791 | CC(C)CCNC(=O)CNC(=O)C(CC(=O)NO)Cc1ccccc1 |
CHEMBL16483 | CCCCS(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1 |
CHEMBL16484 | CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(-c3cccnc3)cc12 |
CHEMBL16237 | Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F |
CHEMBL16238 | CCCC(c1cccc(NS(=O)(=O)c2cccnc2)c1)c1c(O)c2c(oc1=O)CCCCCC2 |
CHEMBL16239 | O=C(Nc1ccc2c(C(=O)c3ccccc3)c(O)n(O)c2c1)c1ccc2ccccc2c1 |
CHEMBL16240 | COc1ccc(CCCCOC(=O)[C@@H]2CCCCN2C(=O)Cc2cc(OC)c(OC)c(OC)c2)cc1 |
CHEMBL16171 | COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 |
CHEMBL16172 | CCCCCCCC(C(=O)N[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)C(C)(C)C)C(O)CS |
CHEMBL16256 | CCCC(c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2 |
CHEMBL16458 | CCCC1=C(C(=O)OCc2ccc(C(=O)NCCN3CCCCC3)cc2)C(c2cccc(C)c2)NC(=O)N1 |
CHEMBL16459 | O=c1cc(-c2ccc(Cl)cc2)oc2cc(O)ccc12 |
CHEMBL16460 | O=C(NCCNCC(O)c1ccccc1)C(F)(F)F |
CHEMBL16462 | CCS(=O)(=O)OCCF |
CHEMBL16463 | CC(O)C(N)C(=O)N1CCCC1 |
CHEMBL16566 | CC(C)C(c1cccc(NS(=O)(=O)c2cccnc2)c1)c1c(O)c2c(oc1=O)CCCCCC2 |
CHEMBL16567 | CCC(CSCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2)C(=O)O |
CHEMBL16568 | O=C(CNC(=O)C(Cc1ccccc1)C(=O)NO)NCc1ccccc1 |
CHEMBL16569 | N#CCCn1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1=O |
CHEMBL16570 | CN1CCN(C2=Nc3ccccc3CC=C2c2ccc(O)cc2)CC1 |
CHEMBL16571 | CC(C)(C)Nc1nc(C(Cl)(Cl)Cl)nc2ccccc12 |
CHEMBL16327 | CC(C)C(c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2 |
CHEMBL16328 | O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccc(Br)cc3)c1)C1CC1)CCCCCC2 |
CHEMBL16330 | COc1ccc2c(c1)CCC1C2CCC(=O)N1C |
CHEMBL16331 | O=C(NCc1ccco1)OCCCc1c[nH]cn1 |
CHEMBL16257 | N#Cc1ccccc1S(=O)(=O)Nc1cccc(C(c2c(O)oc3c(c2=O)CCCCCC3)C2CC2)c1 |
CHEMBL16258 | CCCCCCCC(C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(O)CS |
CHEMBL16259 | CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCN |
CHEMBL16260 | NC(=O)C(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 |
CHEMBL3309470 | Nc1nccc(Oc2ccc(-n3cccc(C(=O)NCc4ccc(F)cc4)c3=O)cc2F)c1Cl |
CHEMBL16546 | O=C(O)CCCCCCCNC(=O)c1c(F)cccc1Cl |
CHEMBL16547 | O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3cccc(Cl)c3)c1)C1CC1)CCCCCC2 |
CHEMBL16548 | O=C(O)CCCCCCCNC(=O)c1ccccn1 |
CHEMBL16549 | O=C(O)CCCCCCCNC(=O)c1cccnc1O |
CHEMBL16665 | CCC(=O)c1c(O)n(O)c2cc(NC(=O)Nc3ccccc3Cl)ccc12 |
CHEMBL16666 | CC(C)CC(c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1)c1c(O)c2c(oc1=O)CCCCCC2 |
CHEMBL16669 | O=C1NCc2c(-c3ccccc3)cc3[nH]c4ccc(/C=C/c5ccccc5)cc4c3c21 |
CHEMBL16670 | 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 |
CHEMBL16671 | COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC3OC5COC(C)OC5C(O)C3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O |
CHEMBL16411 | CC1=C(C(=O)OCC(F)(F)C(F)(F)F)C(c2ccccc2)NC(=O)N1 |
CHEMBL16415 | CC12CCC3C4CCC(=O)C=C4CCC3C1CC[C@@]21CCS(=O)O1 |
CHEMBL16349 | O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3cccc4cccnc34)c1)C1CC1)CCCCCC2 |
CHEMBL16350 | CSc1ccc(N2CC(CNC(C)=O)OC2=O)cc1[N+](=O)[O-] |
CHEMBL16351 | O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3ccc(I)cc3)c1)C1CC1)CCCCCC2 |
CHEMBL16352 | CCCCC(c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2 |
CHEMBL16638 | O=c1cc(-c2ccccc2)cco1 |
CHEMBL16639 | O=C(NCCCc1ccccc1)OCCCc1c[nH]cn1 |
CHEMBL16641 | CS(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCC3)C2CC2)c1 |
CHEMBL16642 | N#CCCn1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1=S |
CHEMBL16643 | Nc1nc2ccccc2n2c(=O)n(-c3cccc(F)c3)nc12 |
CHEMBL16644 | O=c1c2c(oc(O)c1C(c1cccc(N(S(=O)(=O)c3ccccc3)S(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2 |
CHEMBL16645 | Cc1ccc(O)cc1 |
CHEMBL16754 | O=C(O)c1cccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1 |
CHEMBL16755 | O=C1Cc2ccccc2C(=O)N1O |
CHEMBL16756 | Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccccc12 |
CHEMBL16757 | COc1cc(-c2csc(NC(=O)C(=O)O)n2)ccc1O.NCCO |
CHEMBL16758 | C=C(C)C[C@H](CC(=O)O)c1ccccc1 |
CHEMBL16485 | O=c1cc(-c2ccccc2)cc(Cl)o1 |
CHEMBL16151 | COc1cccc([C@H]2C/C(=N\NC(=O)C(=O)NC(C)c3ccccc3)c3ccccc3N2)c1 |
CHEMBL16152 | CN1C(=O)CCC2=C1CCc1cc(F)ccc12 |
CHEMBL16153 | CCCC1=C(C(=O)OCC)C(c2cccc(C)c2)NC(=O)N1 |
CHEMBL3309401 | COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5)c(=O)c5ccccc45)cc3F)ccnc2cc1OCCCN1CCCC1 |
CHEMBL16716 | CCCCS(=O)(=O)On1c(=O)[nH]c2ccncc2c1=O |
CHEMBL16718 | N#CCCn1nc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)oc1=O |
CHEMBL16719 | C=CCN1CCN(C2=Nc3ccc(Br)cc3CC=C2c2ccccc2)CC1 |
CHEMBL4543485 | CS(=O)(=O)n1cc(N)cn1 |
CHEMBL4543486 | COc1cccc(N2C(=O)CC(n3nc(Nc4cccc(C)c4)sc3=S)C2=O)c1 |
CHEMBL16733 | CCOc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1 |
CHEMBL16734 | CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2cccc(F)c2)[C@@H]1O |
CHEMBL16735 | COc1cccc2oc(-c3ccc(Cl)cc3)cc(=O)c12 |
CHEMBL16736 | CCN1CCN(C2=Nc3ccc(C(C)C)cc3CC=C2c2ccccc2)CC1.O=C(O)/C=C/C(=O)O |
CHEMBL16486 | CSc1cc(N2CC(CNC(C)=O)OC2=O)ccc1C(C)=O |
CHEMBL16487 | CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NCCN1CCOCC1 |
CHEMBL16488 | O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)c1ccccc1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.