chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4284609 | Cc1cccc(-c2nn3c(c2-c2ccnc(Cl)c2)CC(C)(C)C3)n1 |
CHEMBL4284610 | CCc1cc(-c2ccc(C)cc2)n(-c2cc(C(=O)O)ccn2)n1 |
CHEMBL4284611 | Clc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)c(Cl)c1 |
CHEMBL4284612 | C[C@]12C[C@@]34C=C(c5cccc(-c6ccccc6)c5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@H]1C4)O2 |
CHEMBL4284701 | CC(=O)c1ccc(NC(=O)Cn2nc(C(F)(F)F)nc2N)cc1 |
CHEMBL4284702 | Cc1ccc(-c2csc(NC(=O)COc3ccccc3C(C)C)n2)cc1 |
CHEMBL4284703 | Cc1ccc2ccc(C(=O)c3ccc(C(F)(F)F)cc3)c-2cc1 |
CHEMBL4284704 | O=C(c1cc2ccccc2o1)c1[nH]c2ccccc2c1CCNc1ccc(-c2ccccn2)cn1 |
CHEMBL4284705 | CCN(CC)c1ccc2cc(C(=O)Nc3c(C#N)cnn3-c3ccccc3)c(=O)oc2c1 |
CHEMBL4284706 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCN)C(C)C)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)C(C)C |
CHEMBL4284800 | COc1nc(N2CCSCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1 |
CHEMBL4284801 | CN(C)CCn1cccc1/C=N/NC(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1 |
CHEMBL4284802 | COc1c(OC)c2c(c(CCN)c1SC)SSS2 |
CHEMBL4284803 | O=S(=O)(NCc1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccc(F)c(Cl)c1 |
CHEMBL4284881 | N#C/C(=C\c1cccc2cnccc12)c1c[nH]c2ccc(OCCC3OCCO3)cc12 |
CHEMBL4284882 | N=C(N)NCCCNC(=O)c1cc2c(NCCCCN)c3c(c(NCCCCN)c2s1)C(=O)c1ccccc1C3=O |
CHEMBL4284883 | Clc1ccccc1CCn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1 |
CHEMBL4284884 | Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC[C@H](NS(C)(=O)=O)C3)ncnn12 |
CHEMBL4284885 | Fc1ccc2cc(C#Cc3c(F)cccc3F)cnc2c1 |
CHEMBL4284886 | C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(C(O)C=C)ccc2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1 |
CHEMBL4284887 | Cc1cc(C)c2cc(C(=O)NC3CC4(CCCCC4)NC4(CCCCC4)C3)n(C)c2c1 |
CHEMBL4284966 | COc1ccc(CCNC(=O)C(=O)NC2CCCCCC2)cc1 |
CHEMBL4284967 | CCOc1ccccc1N/N=C(\C#N)C(=O)c1cc(OC)c(OC)c(OC)c1 |
CHEMBL4284968 | Fc1cccc(F)c1C#Cc1ccc2cnccc2c1 |
CHEMBL4284969 | CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccc(Cl)cc2)C1=O |
CHEMBL4285046 | CC1(c2ccccc2)CCN(CCC23CC4CC(CC(C4)C2)C3)CC1 |
CHEMBL4285047 | COc1cc(/C=C2\C(=O)OCC2Cc2ccc3c(c2)OCO3)cc(OC(=O)CN(C)C)c1OC.Cl |
CHEMBL4285048 | N[C@H]1C[C@@H]1c1ccc(Br)cc1 |
CHEMBL4285049 | CCn1c(CNC(=O)c2ccc3c(c2)[nH]c(=O)c(=O)n3CC)nc2ccccc21 |
CHEMBL4285132 | Cc1ccc(C(=O)NCc2c[nH]c3nc(N)[nH]c(=O)c23)s1 |
CHEMBL4285133 | CCOC(=O)C1=C(N/N=C(\c2ccc([N+](=O)[O-])cc2)N2CCN(c3ccc(F)cc3)CC2)Nc2[nH]nc(C)c2C1c1ccc(N(C)C)cc1 |
CHEMBL4285134 | COc1cc(CN(Cc2ccc(O)c(OC)c2)[C@H]2CC[C@H](N(Cc3ccc(O)c(OC)c3)Cc3ccc(O)c(OC)c3)CC2)ccc1O |
CHEMBL4285135 | CCC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2I)cc1 |
CHEMBL4285136 | O=C1CCC(=O)C1=CNc1ccc([N+](=O)[O-])cc1Cl |
CHEMBL4285137 | COc1ccccc1/C=C/C(=O)c1cc(F)ccc1O |
CHEMBL4285213 | CCCN(CCC)Cc1cc(N)ccc1O.Cl.Cl |
CHEMBL4285214 | CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1C(C)(C)CN2c1ccc(F)cc1 |
CHEMBL4285215 | CC[C@H](C)[C@H](NC(=O)Cc1cccc(C(F)(F)F)c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1C(=O)C=C(OC)[C@@H]1C(C)C |
CHEMBL4285216 | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC |
CHEMBL4285217 | C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(CCC)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1 |
CHEMBL4285218 | CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCCNC3CCCCC3)cc2)n(CCC)c1=O |
CHEMBL4285219 | C=O.O |
CHEMBL4285220 | CCCCNc1nc(N)nc2c1CN(Cc1ccccc1)CC2 |
CHEMBL4285221 | Nc1cccc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O |
CHEMBL4285298 | c1ccc2c(CN3CCC4(CC3)OCCc3sccc34)c[nH]c2c1 |
CHEMBL4285299 | CN(C)CCNc1nn2c(=O)cc(C(F)(F)F)nc2s1 |
CHEMBL4285300 | Nc1nc(N2CCCCC2)sc1C(=O)/C=C/c1ccc(Cl)cc1Cl |
CHEMBL4285301 | CC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4cccnc4)c3)cc2)CC1 |
CHEMBL4285377 | COc1ccccc1COc1ccc2cc(NC(C)=O)c(=O)oc2c1C |
CHEMBL4285378 | COc1ccc(-n2cc(/C(=N\O)c3ccc(C/C(=N\O)c4cn(-c5ccc(OC)cc5)nn4)[nH]3)nn2)cc1 |
CHEMBL4285379 | FC1(F)CCC(Nc2nc(Nc3ccnc(-c4ccccc4)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1 |
CHEMBL4285380 | N#Cc1cnn(-c2ccc(Cl)cc2)c1NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O |
CHEMBL4285381 | Clc1ccc(C(c2nnnn2C2CCCCC2)N2CCc3c([nH]c4ccccc34)C2)cc1 |
CHEMBL4285382 | COC(=O)C(CCCCNC(=N)N[N+](=O)[O-])NC(=O)C1CCCN1C(=O)C(CCCCNC(=O)CCN)NC(=O)C(NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(C)O |
CHEMBL4285383 | O=c1[nH]c(-c2ccc(OCCCc3cn(CCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)cc2)nc2ccccc12 |
CHEMBL4285384 | NC(=O)SCNc1ccccc1O |
CHEMBL4285470 | O=C(/C=C\Nc1cnc2ccccc2c1)c1c(-c2ccccc2)nc2ccccn12 |
CHEMBL4285471 | CCN(CC)CCCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1 |
CHEMBL4285472 | CCOc1cc(OC)ccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21 |
CHEMBL4285473 | CCCS(=O)(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1 |
CHEMBL4285474 | O=c1ccc2c(C(CO)NCC(c3ccccc3)c3ccccc3)ccc(O)c2[nH]1 |
CHEMBL4285475 | CC(C)=CCC/C(C)=C/Cc1c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(=O)C(C)C)C2=O)c(O)c(C(=O)C(C)C)c1O |
CHEMBL4285556 | CCCCCCCOc1c(-c2ccc(OC)c(OC)c2)oc2cc(OC)ccc2c1=O |
CHEMBL4285557 | CN(C)c1ccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)on2)cc1 |
CHEMBL4285558 | COc1cc2c(N3CCN(C4CCCC4)CC3)nc(NCCCn3ccnc3)nc2cc1OCCCN1CCCC1 |
CHEMBL4285559 | Nc1ccc(-c2cc(-c3cccnc3)cs2)cn1 |
CHEMBL4285560 | CC(C)c1ccc2c(=O)c3cc(C(=O)O)c(N)nc3oc2c1 |
CHEMBL4285637 | CC(=O)NCCc1ccc(OC2C=CC(OCc3ccc(Cl)cc3)CC2)cc1-c1cccc(F)c1 |
CHEMBL4285638 | CCOC1CCCc2nc(Nc3ccc(Cl)cc3)sc21 |
CHEMBL4285639 | COc1ccc(-c2cc3cc(C)ccc3c(-c3cccc(O)c3)n2)cc1OC |
CHEMBL4285640 | FC(F)(F)c1ccc2nc(Nc3ccccc3)sc2c1 |
CHEMBL4285714 | CN(C)CCOC(=O)/C=C/c1ccc2oc(C(=O)Nc3ccccc3)cc(=O)c2c1 |
CHEMBL4285715 | CC(C)=CCN1C(=O)/C(=N/Nc2ccccc2)c2ccccc21 |
CHEMBL4285716 | C[C@@H](Nc1nc(Nc2ccnc(C#N)c2)nc(-n2ccc(C(F)(F)F)n2)n1)C(F)(F)F |
CHEMBL4285717 | C=CCn1c(CN2c3ccccc3Sc3ccccc32)nnc1SCC(=O)O |
CHEMBL4285805 | CCN(CC)c1ccc2cc(C(=O)Nc3c(C#N)cnn3-c3ccc(Cl)cc3)c(=O)oc2c1 |
CHEMBL4285806 | O=C(C1CC1)N1CCN(CCCCOc2ccc(N3C(=O)S/C(=C\c4ccc(Oc5ccc(F)cc5)cc4)C3=O)cc2)CC1 |
CHEMBL4285807 | CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2cccnc2)C1=O |
CHEMBL4285809 | O=C(Nc1ccc(Oc2c(Br)cnc3[nH]cnc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O |
CHEMBL4285896 | O=c1cc(/C=C/c2ccccc2)c2cc(C(O)c3ccc(Cl)cc3)ccc2[nH]1 |
CHEMBL4285897 | CC1=C[C@]23C(=O)[C@@H](C=C(C)[C@@H](OC(=O)/C=C/c4ccccc4)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C |
CHEMBL4285898 | COc1cc(Cc2ccccc2)cc(NC(=O)c2ccccc2)c1 |
CHEMBL4285899 | O=C(O)c1ccc(/C=C/S(=O)(=O)Cc2ccc(OC(F)(F)F)cc2)cc1 |
CHEMBL4285900 | C=CCNC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12 |
CHEMBL4285979 | C=CCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)C(C)C)C(C)C |
CHEMBL4285980 | NS(=O)(=O)c1ccc(NC(=O)NCCCc2ccccc2)cc1 |
CHEMBL4285981 | CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](OCCCN)[C@@H]3O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O.Cl |
CHEMBL4285982 | CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@@H]2c2sccc2Br)C1=O |
CHEMBL4285983 | CCCCCCCCCCCCn1cnc2c3c(c4ccccc4c21)OC(C)(C)CC3 |
CHEMBL4286056 | CCC1(CC)CC(CC)(CC)c2cc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2O1 |
CHEMBL4286057 | COc1ccc2c(=O)c(OCCCCCN3CCOCC3)c(-c3ccc(OC)c(OC)c3)oc2c1 |
CHEMBL4286058 | CCc1nccc2c(Nc3cccc(C(F)(F)F)c3)c(N)oc12 |
CHEMBL4286059 | C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2ccccc2F)n1)C1CC1 |
CHEMBL4286060 | COc1cc(-n2c(CN3C(=O)S/C(=C/c4ccc(N(C)C)cc4)C3=O)nc3ccccc3c2=O)cc(OC)c1OC |
CHEMBL4286139 | CC(C)(C)OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(C)(=O)=O)cc4)ccc3O2)CC1 |
CHEMBL4286140 | Cc1ccc(-c2c(N)n[nH]c2C)cc1 |
CHEMBL4286141 | O=C(c1ccc(-c2ccc(O)c(F)c2)s1)c1cc(F)c(F)c(O)c1F |
CHEMBL4286142 | COc1cc(C)c2ncc(CCC=C(C)C)c3c2c1[C@H](C)CC3 |
CHEMBL4286143 | COC1=C[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@](O)([C@H](C)O[C@H]6C[C@H]7OCO[C@@]8(C[C@@H](OC)[C@H](O[C@H]9C[C@H](OC)[C@H](O[C@H]%10C[C@@H](O)[C@H](O[C@H]%11C[C@H](OC)[C@H](O[C@H]%12C[C@H](O)[C@H](OC(C)=O)[C@@H](C)O%12)[C@@H](C)O%11)[C@@H](C)O%10)[C@@H](C)O9)[C@@H](C)O8)O[C@@H]7[C@@H](C)O6)[C@@]5(C)CC... |
CHEMBL4286229 | Clc1cnc(Nc2ccccc2)cc1-c1csc(NCC2CCOCC2)n1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.