chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4290005 | C#CCOC1=C(CC=C(C)C)C(=O)c2ccccc2C1=O |
CHEMBL4290087 | FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-n3ccc(C(F)(F)F)n3)n2)CC1 |
CHEMBL4290088 | CC(C)C[C@H](NC(=O)[C@H]1CC=CC[C@@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O |
CHEMBL4290089 | Cc1cc(-c2c[se]cc2-c2ccc(OCCN3CCCCC3)c(C)c2)ccc1O |
CHEMBL4290090 | Clc1ccc(Nc2nc3ccc(Cl)cc3s2)cc1 |
CHEMBL4290091 | C=CC(C)(C)c1c(OC)cc(O)c2c1OC13CC4C(C=C1C2=O)C(CC=C(C)C)(OC4(C)C)C3=O |
CHEMBL4290180 | CCCCCCCCn1nnc2c1C(Cc1ccccc1)(C(=O)OCC)CN(c1ccccc1)C2 |
CHEMBL4290181 | Oc1ccc(C2=NN(c3cccc(Cl)c3)C(c3ccc(Cl)cc3)C2)cc1 |
CHEMBL4290182 | CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)C(=O)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O |
CHEMBL4290183 | CCCCCCCCCCCCCCCCCOC(=O)C1=C(C)NC(=O)NC1c1cccc(O)c1 |
CHEMBL4290265 | Fc1cccc(F)c1C#Cc1ccc2c(Cl)ccnc2c1 |
CHEMBL4290266 | Cc1c(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)nn1C |
CHEMBL4290267 | CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCCn3c(C)nc4ccccc43)ccc21 |
CHEMBL4290268 | Cn1cc(-c2csc(-c3cccnc3)c2)cn1 |
CHEMBL4290269 | Cc1cn2cc(CNC(=O)N(C)C3CCN(C)CC3)nc2s1 |
CHEMBL4290350 | C#CCn1c(=O)n(Cc2cnc(C)s2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 |
CHEMBL4290351 | COc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccn2)c2ccccc12 |
CHEMBL4290352 | CC(=O)O[C@H]1CC[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)NCCCCC(C)N)CC[C@]23C)C1(C)C |
CHEMBL4290353 | CN(C)c1nc(NC(=O)c2ccccc2)sc1C(=O)c1cnc(N)n1-c1ccc(C(F)(F)F)cc1 |
CHEMBL4290354 | CCCCOC(=O)Nc1nc2ccc(SCCCC)cc2s1 |
CHEMBL4290452 | CCCCOc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(C(C)C)CC3)c2cc1OC |
CHEMBL4290453 | Cc1ccc2oc(-c3ccccc3)cc2c1 |
CHEMBL4290454 | C=CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 |
CHEMBL4290455 | COc1ccc(CN(CC(=O)NC(Cc2ccccc2)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)NCCCCC(NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(Cc2ccccc2)NC(=O)CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)C(N)=O)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)cc1 |
CHEMBL4290456 | Cc1cccc(/C(=N/O)n2c(C)cc(=O)[nH]c2=O)c1 |
CHEMBL4290457 | CCCCNC(=O)O[C@H](C#N)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C)on1 |
CHEMBL4290529 | CCCCc1nc(Cl)c(-c2nc3ccccc3[nH]2)n1Cc1cccc(C)c1 |
CHEMBL4290530 | NC(=O)c1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)cc1 |
CHEMBL4290531 | COc1ccc(CN(CC(=O)N(CCCCN)CC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)NCCCCC(NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CN(CCCCN)C(=O)CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)C(N)=O)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)cc1 |
CHEMBL4290532 | COc1ccc(CCNC(=O)C(=O)O)cc1 |
CHEMBL4290533 | COc1ccc(CCNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)cc1 |
CHEMBL4290534 | Cc1ccc2oc(-c3ccc(OCCOCCOCCn4cc(COCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)cc(=O)c2c1 |
CHEMBL4290609 | Cl.N=C(N)Oc1ccc(Oc2cccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)cc1 |
CHEMBL4290610 | CCCCCCc1ccc(-c2ccc(C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]3Cc4cn(nn4)CCCN4C[C@@H]5OB(O[C@@H]5C4)[C@H](C)NC3=O)[C@@H](C)O)cc2)cc1 |
CHEMBL4290611 | CSc1ncc2c(n1)CCc1cnc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc1-2 |
CHEMBL4290612 | COc1c2cc(C)cc1n1cc(ccc3cn(c4cc(C)cc(c4OC)n4cc(ccc5cn2c2ccccc52)c2ccccc24)c2ccccc32)c2ccccc21 |
CHEMBL4290613 | COc1ccc(-c2c(C)cccc2OCc2ccccn2)cc1 |
CHEMBL4290614 | CCOC(=O)C1(C(F)(F)F)C(C#N)=C(N)Oc2[nH]c3ccccc3c21 |
CHEMBL4290699 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)C(F)(F)F)[C@H]1NC(C)=O |
CHEMBL4290700 | OCc1cc2c3ccccc3n(Cc3cccc(C(F)(F)F)c3)c2c(-c2c[nH]c3ccccc23)n1 |
CHEMBL4290701 | Cc1ccc(S(=O)(=O)c2nnn(CCn3c(-c4ccccc4)c(-c4ccccc4)oc3=O)c2-c2ccc(Cl)s2)cc1 |
CHEMBL4290702 | CC(C)(C)c1ccc(CS(=O)(=O)/C=C/c2ccc(C(=O)O)cc2)cc1 |
CHEMBL4290703 | Cc1ccc(NC(=S)N/N=C/c2ccc(N(C)C)cc2)cc1 |
CHEMBL4290704 | CCOC(=O)c1cnc(N2CCN(Cc3ccc(Br)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C |
CHEMBL4290705 | CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C(=O)c5ccc(Cl)cc5)CC4)cc3)c(F)c2)C(=O)O1 |
CHEMBL4290706 | N#Cc1ccc(-n2cnc3ccc(-c4ccncc4)cc32)cc1 |
CHEMBL4290790 | CC[n+]1nn(-c2ccc(Cl)cc2)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F |
CHEMBL4290791 | COc1cccc(CCNC(=O)NCCCc2ccccc2)c1 |
CHEMBL4290792 | COc1ccc(-n2cnc3ccc(-c4ccncc4)cc32)cc1 |
CHEMBL4290793 | CCCCc1nc(C)c(CC(=S)N(C)C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 |
CHEMBL4290794 | O=C1OC(C(=O)O)c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(-c4ccccc4)ccc1c23 |
CHEMBL4290795 | C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)O[C@@H]3O[C@]4(C)O[C@]23[C@H]1C[C@H]4O |
CHEMBL4290796 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(O)c(OC)c2)n1)C(=O)OCc1ccccc1 |
CHEMBL4290797 | Clc1ccc(-c2csc(N3COc4ccc5ccccc5c4C3)n2)cc1 |
CHEMBL4290888 | Clc1ccc2c(n1)O[C@]13CC[C@H]1NC[C@H]23 |
CHEMBL4290889 | CC(C)N(CCCO)C[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O |
CHEMBL4290890 | COc1cccc(/C=C/C(=O)/C=C/c2nc3ccccn3c2-c2ccc(OC)c(OC)c2)c1 |
CHEMBL4290891 | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C... |
CHEMBL4290983 | Nc1oc2cnccc2c1Nc1ccc(OC(F)(F)F)cc1 |
CHEMBL4290984 | Cl.Nc1sc2ccccc2c1Oc1cccc(Cl)c1 |
CHEMBL4290985 | CC(O)(CN(c1ccccc1)S(C)(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21 |
CHEMBL4290986 | CCCCCCCC=C1C(=O)CCC1CC(=O)OC |
CHEMBL4290987 | COc1ccc(/C=C2\NS(=O)(=O)c3ccccc3C2=O)cc1 |
CHEMBL4290988 | CCn1c(C(=O)NCCCO)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1 |
CHEMBL4290989 | Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O |
CHEMBL4291076 | COc1ccc(-c2cnn(C)c2-c2cc(OC)c(OC)c(OC)c2)cc1F |
CHEMBL4291077 | O=C1C(Cl)=C(NCc2ccccc2)C(=O)c2ccccc21 |
CHEMBL4291078 | NC(=O)c1ccc(Oc2ccccn2)cc1 |
CHEMBL4291079 | CC[N+](CC)(CC)CCCCOc1ccc(/C=C/c2ccccc2)cc1.[I-] |
CHEMBL4291080 | CCCCOc1nc2ccc3cc([C@H]4CC[C@](N)(CO)C4)ccc3c2s1 |
CHEMBL4291162 | CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(C(=O)NCCN2CCOCC2)s1 |
CHEMBL4291163 | C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(CCOC(C)=O)nn1)=C\CC[C@@]1(C)O[C@@H]21 |
CHEMBL4291164 | CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(C)CC4)c3)cc12 |
CHEMBL4291165 | CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1cc(O)c2cccc(O)c2n1 |
CHEMBL4291166 | C[C@@H]1[C@H](N)[C@H]1c1ccccc1.Cl |
CHEMBL4291167 | COc1ccc(C(/C=C/CN2CCCC(C(=O)O)C2)(Cc2ccccc2)c2ccc(OC)cc2)cc1 |
CHEMBL4291168 | Cc1cnc(Cc2ccccc2)n1CCNC(=O)c1ccc([N+](=O)[O-])o1 |
CHEMBL4291169 | NC(=O)C(O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1 |
CHEMBL4291170 | CN([C@@H](CO)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 |
CHEMBL4291251 | CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CNC(=O)C(C)C |
CHEMBL4291252 | CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](c3ccc[nH]3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O |
CHEMBL4291253 | CC(=O)Oc1ccc(COP(=O)(CCCC(=O)N(C)O)OCc2ccc(OC(C)=O)cc2)cc1 |
CHEMBL4291254 | COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2NCc1cc2ccccc2cc1O |
CHEMBL4291255 | CCCCCC(O)(Cn1cncn1)c1ccccc1F |
CHEMBL4291256 | O=C(O)/C(=C/c1ccc(F)cc1)CCCP(=O)(O)O |
CHEMBL4291333 | CCOP(=O)(OCC)C(Nc1ccccc1)c1cc2cc(OC)ccc2[nH]c1=O |
CHEMBL4291334 | CCN(CC)S(=O)(=O)c1ccc(/C=C/c2nc3cc(F)ccc3s2)cc1 |
CHEMBL4291335 | COc1ccc(-c2cc3ccccc3c(-c3cccc(N)c3)n2)cc1 |
CHEMBL4291336 | FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(CCc3ccccc3Cl)cn2)c1 |
CHEMBL4291337 | CN(CCN(C)Cc1cn(CCOCCOCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)nn1)Cc1cn(CCOCCOCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)nn1 |
CHEMBL4291338 | O=C(/C=C/c1ccc(OCCCCc2cn(CCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)nn2)cc1)c1ccccc1O |
CHEMBL4291417 | O=C(Nc1ncc(C(=O)O)s1)c1ccc(CNc2ccccc2C(F)(F)F)cc1 |
CHEMBL4291418 | Cc1ccc(-c2noc(-c3ccc(F)c(F)c3)n2)cn1 |
CHEMBL4291419 | CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)OC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C... |
CHEMBL4291420 | Cc1ccc2oc(-c3cccc(NC(=S)Nc4ccc(Cl)cc4)c3)nc2c1 |
CHEMBL4291421 | C#CCCCCOc1ccc(/C=C/C(=O)c2cc(CC)ccc2O)cc1 |
CHEMBL4291422 | CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3ccccc3)cc2)n(CCCC)c1=O |
CHEMBL4291502 | CCCCCOc1nc2ccc3cc([C@H]4CC[C@](N)(CO)C4)ccc3c2s1 |
CHEMBL4291503 | C=C(C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)[C@](O)(CCl)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12 |
CHEMBL4291504 | COc1ccc(CCCNC(=O)[C@@H](N)Cc2ccc(O)cc2)cc1Br |
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