chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4291301 | C=C1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)NCCNC(=O)Nc4ccc(Cl)cc4)CC[C@]23C)C(C)(C)C1=O |
CHEMBL4291302 | COc1ccc(/C=C(\C)[S+]([O-])c2cc(OC)c(OC)c(OC)c2)cc1O |
CHEMBL4291303 | CSC[C@H](NC(=O)c1ccccc1)C(=O)NC1CCCCC1 |
CHEMBL4291304 | CC(=O)[C@H]1CC[C@]2(C)[C@@H]1C(=O)C[C@@H]1[C@@](C)(CCC(=O)O)[C@@H](C(C)(C)O)CC[C@]12C |
CHEMBL4291305 | CC(C)=CCN1C(=O)/C(=N/NC(=O)c2ccccc2)c2ccccc21 |
CHEMBL4291380 | CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc([N+](=O)[O-])cc1 |
CHEMBL4291381 | CCCNC(=O)NCC1(C)CCc2ccc3ccc(OC)cc3c21 |
CHEMBL4291382 | O=C(Cc1cccc2ccccc12)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1 |
CHEMBL4291383 | O=C(NCc1ccccc1)c1nc(Cc2ccccc2C(F)(F)F)[nH]c(=O)c1O |
CHEMBL4291466 | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)CCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)nc1)C(C)C |
CHEMBL4291467 | CCCCCCCCc1ccc(CC(=O)[C@H]2C[C@H](OP(=O)(O)O)CN2)cc1.Cl |
CHEMBL4291468 | COc1cccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)c1 |
CHEMBL4291469 | Oc1ccc(Oc2cccc(C(F)(F)F)c2)cc1 |
CHEMBL4291470 | Cc1ccc(F)cc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCc3ccc(F)cc3)nn2)CC1 |
CHEMBL4291471 | CC(=O)Nc1ccc(-c2cc3c(Nc4ccc(Oc5cccc(C(F)(F)F)c5)c(Cl)c4)ncnc3s2)cc1 |
CHEMBL4291547 | Cc1cc(=O)[nH]c(=O)n1/C(=N\O)c1cccs1 |
CHEMBL4291548 | O=c1cc(Sc2cccc(C(F)(F)F)c2)[nH]c(=O)n1O |
CHEMBL4291549 | C/C(=N\NC(=S)N1CCOCC1)c1ccc(O)cc1 |
CHEMBL4291550 | COC(=O)[C@]1(Cc2ccc3c(c2)CC(O)C(C)(C)O3)OC(=O)C(O)=C1c1ccccc1 |
CHEMBL4291551 | O=C(c1cc(Oc2ccc(/C=C/c3ccncc3)cc2)ccn1)N1CCCC1 |
CHEMBL4291628 | O=c1c2cnn(-c3ccc(Cl)cc3)c2ncn1Cc1cn(-c2ccccc2F)nn1 |
CHEMBL4291629 | Cc1cccc2nc(N/N=C\c3ccc(Cl)cc3Cl)sc12 |
CHEMBL4291630 | CC(C)CCc1cc2c(=O)c3cc(C(=O)O)c(N)nc3oc2cc1F |
CHEMBL4291631 | O=C(N/N=C/c1ccc(CO)o1)c1cccs1 |
CHEMBL4291632 | Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@]24C[C@@H]2C(C)(C)Oc2ccc(OC(F)(F)F)cc24)C3=O)cn1 |
CHEMBL4291633 | C=C1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)NCCNC(=S)Nc5ccc(OC)cc5)CC[C@]4(C)CC[C@]23C)C(C)(C)C1=O |
CHEMBL4291715 | N#Cc1cccc(F)c1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1 |
CHEMBL4291716 | COc1ccc(C2C(C(=O)OCc3cccnc3)=C(C)NC3=C2C(=O)CCC3)cc1 |
CHEMBL4291717 | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)C2=CC3=C4CCCC4=C4C=C(S[C@]4(C)[C@@]3(C)S2)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O |
CHEMBL4291718 | COc1ccc([C@H](C)NC(=O)N(C)C2CCN(C3CCc4cc(-n5nccn5)ccc43)CC2)c(Cl)c1Cl |
CHEMBL4291719 | C=C1CC[C@@H]2[C@H](c3c(cc(CCCCC)cc3OS(=O)(=O)c3ccc(C)cc3)OC2(C)C)[C@@H]1OO |
CHEMBL4291720 | COc1cc2c(=O)n(C3CCCCCC3)c3c4cc[nH]c4ncc3c2cc1OC |
CHEMBL4291721 | Cc1noc(C)c1-c1ccc2nc(N3CCN(CCC(C)C)CC3)nc(NCc3cccc(Cl)c3)c2c1 |
CHEMBL4291722 | CCc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)cc2)c1 |
CHEMBL4291802 | CC(C)=CCC/C(C)=C\Cn1cc(-c2ccccc2)nn1 |
CHEMBL4291803 | COc1cc(/C=C2\C(=O)OC\C2=C\c2ccc3c(c2)OCO3)cc(OC)c1OC(=O)CN(C)C |
CHEMBL4291804 | CCCOC(=O)CNc1n[nH]c(=O)[nH]c1=O |
CHEMBL4291805 | Cl.Nc1sc2ccc(Cl)cc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4291806 | O=C(c1ccc(F)cc1F)C(Cl)Cl |
CHEMBL4291880 | N#CCC(=O)NC1CN(c2ncnc3[nH]ccc23)CC12CC2 |
CHEMBL4291881 | CN(CC(=O)N(Cc1ccc(C2CCOCC2)cc1)c1ccc(C(=O)O)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F |
CHEMBL4291882 | CCNC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2I)cc1 |
CHEMBL4291883 | COc1ccc2c3c(ccc2c1)OCN(c1nc(-c2ccc(C(F)(F)F)cc2)cs1)C3 |
CHEMBL4291884 | CCC(C)[C@H](NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)OC |
CHEMBL4291967 | CN(C(=S)SCc1ccc(C(=O)Nc2ccccc2N)cc1)c1cccnc1 |
CHEMBL4291968 | [2H]c1c([2H])c([2H])c(-c2ccc([C@H](Cn3ccnc3)NC(=O)c3ccc(-c4nnc(-c5ccccc5)o4)cc3)c(Cl)c2)c([2H])c1[2H] |
CHEMBL4291969 | C=CC(=O)Nc1ccc(C(=O)/C=C/c2cccc(OC)c2OC)cc1 |
CHEMBL4291970 | CCS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(C)=O)CC3)n2c1 |
CHEMBL4291971 | CCNc1cc(-c2ccc(NC(=O)Nc3ccc(C)cc3)cc2C(F)(F)F)ccn1 |
CHEMBL4291972 | O=c1cc(-c2ccc(OCCCc3cn(CCOCCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)cc2)oc2ccccc12 |
CHEMBL4292059 | O=C(N1CCN(c2ncnc3[nH]nc(Br)c23)CC1)C1(c2ccc(Br)cc2)CCNCC1 |
CHEMBL4292060 | COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(C3CC[C@@H](O)C3)c21 |
CHEMBL4292061 | Cc1nc2ccccc2nc1CCC(=O)N/N=C/c1ccc(O)cc1 |
CHEMBL4292062 | CCc1cc(C(=O)O)cs1 |
CHEMBL4292063 | CCCCc1cc(C(N)=S)ccn1 |
CHEMBL4292136 | Nc1[nH]nc(NCc2ccccc2)c1-c1ccc([N+](=O)[O-])cc1 |
CHEMBL4292137 | O=C(OCCCOc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1)c1ccc(N(CCCl)CCCl)cc1 |
CHEMBL4292138 | NC(=O)[C@@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O |
CHEMBL4292139 | CCC1(CC)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc21 |
CHEMBL4292140 | CCN1C(=N)[C@H]([C@H](C[C@@H]2CCCNC2=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc(C)on2)OC1=O |
CHEMBL4292141 | COc1ccc(/C=C2\CCC/C(=C\c3ccc(Cl)cc3Cl)C2=O)cc1OC |
CHEMBL4292142 | Cc1cccc(C(=O)n2cc(Cl)c3cccnc32)c1 |
CHEMBL4292226 | CS(=O)(=O)c1ccc(-n2cc(/C=C/C(=O)NCc3ccccn3)c(-c3ccncc3)n2)cc1 |
CHEMBL4292227 | CCCCCCOCc1cn(CCOCCOCCOCCOCc2cn([C@H]3C(=O)N[C@@H]4Cc5ccc(c(Cl)c5)Oc5cc6cc(c5O)Oc5ccc(cc5Cl)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]5NC(=O)[C@H](NC(O)[C@@H]6NC(=O)[C@@H](NC4=O)c4cc(O)cc(c4)Oc4cc3ccc4O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3[C@H](C(=O)O)NC5=O)nn2)nn1 |
CHEMBL4292228 | COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C |
CHEMBL4292230 | COC(=O)/C=C/c1ccc(OC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](OC(=O)[C@@H](N)CCSC)C(C)(C)[C@@H]6CC[C@]54C)[C@H]3C2)c(OC)c1.Cl |
CHEMBL4292231 | CCCCCCCCCCCCc1cn(-c2ccc(C)cc2)n[n+]1Cc1ccccc1.[Br-] |
CHEMBL4292326 | O=C(NCCc1c[nH]c2ccccc12)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 |
CHEMBL4292327 | CCOC(=O)c1c(-c2ccccc2OC)oc2ccc(O)cc12 |
CHEMBL4292328 | CC(=O)N1CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1 |
CHEMBL4292329 | c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)C[n+]2ccc(c3ccccc32)NCc2ccc(cc2)CN1 |
CHEMBL4292330 | COc1cc(CN(CCCO)Cc2ccc(O)c(OC)c2)ccc1O |
CHEMBL4292410 | O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)NCCc1ccccn1 |
CHEMBL4292411 | Cc1n[nH]c2c1C(c1ccccc1)C(C#N)=C(N)O2 |
CHEMBL4292412 | O=C(CCCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)NCCCCCCCCNC(=O)COc1ccc2c(c1)c(C(=O)c1cccc3ccccc13)cn2CCN1CCOCC1 |
CHEMBL4292413 | O=C1/C(=C/c2cccn2Cc2ccc(OCc3ccccc3)cc2)CC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34 |
CHEMBL4292414 | C#CCOc1ccc(C(=O)c2ccc(NC(=O)C(=O)NCCc3ccc(O)cc3)cc2)cc1 |
CHEMBL4292415 | COc1cc(Br)cc2c1OC(N)=C(C#N)C2CC(=O)c1ccccc1 |
CHEMBL4292416 | C[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc2cn[nH]c2c1)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F |
CHEMBL4292495 | O=C(O)c1ccnc(-n2nc(Cc3ccccc3Cl)cc2O)c1 |
CHEMBL4292496 | O=C(/C=C/c1ccc(O)c(O)c1)NCCOCCOCCOCCOCCOCCNC(=O)/C=C/c1ccc(O)c(O)c1 |
CHEMBL4292497 | COc1ccc(C(=O)/C=C\Nc2ccc(-c3nc4cc(OC)c(OC)c(OC)c4s3)cc2)cc1F |
CHEMBL4292498 | C#CCCCNC(=O)/C=C/c1ccc(O)c(O)c1 |
CHEMBL4292499 | CCN1CCN(CCCNC(=O)COc2ccc(-c3ccc(OC)cc3)cc2)CC1 |
CHEMBL4292500 | CN([C@@H](CCO)C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F |
CHEMBL4292574 | CNCc1cc(N)ccc1O.Cl.Cl |
CHEMBL4292575 | COc1ccc(-c2nc3ccccn3c2C(=O)/C=C\Nc2ccc(Br)cc2)cc1 |
CHEMBL4292576 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OC)cc2)[C@H]1NC(C)=O |
CHEMBL4292577 | CCOC(=O)c1cn(C(=O)c2ccc(C#N)cc2)c2ncccc12 |
CHEMBL4292578 | Cc1ccc(/C=N/NC(=S)Nc2ccc(C)cc2)cc1 |
CHEMBL4292668 | CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CC[S+]([O-])CC4)cc3)c(F)c2)C(=O)O1 |
CHEMBL4292669 | C[C@@H]1N[C@@H](c2cn(CCCCCCn3cc([C@@H]4N[C@@H](C)[C@@H](O)[C@H]4O)nn3)nn2)[C@H](O)[C@@H]1O |
CHEMBL4292670 | CCCOc1cc(NC(C)=O)nc(SC(C)c2ccccc2)n1 |
CHEMBL4292671 | Cc1ccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(NCc5cccc(Cl)c5)ncnc43)[C@H](O)[C@@H]2O)C(C)C)cc1 |
CHEMBL4292746 | Cl.O=C(CCCN1CCC(Cc2ccccc2)CC1)c1ccccc1 |
CHEMBL4292747 | COc1cccc(/C=C2\SC(=S)NC2=O)c1OCN1C(=O)c2ccccc2C1=O |
CHEMBL4292748 | C[C@@H](O)[C@@H]1NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)C2=CC3=C4CCCC4=C4C=C(S[C@]4(C)[C@@]3(C)S2)C(=O)[C@H]2CCCN2C1=O |
CHEMBL4292749 | C=C1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)NCCNC(=O)c5c(F)ccc(F)c5F)CC[C@]4(C)CC[C@]23C)C(C)(C)C1=O |
CHEMBL4292750 | Nc1cc(O)nc(/C=C/c2cccc(Cl)c2)c1 |
CHEMBL4292751 | Fc1cc(F)c(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1F |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.