chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4291140 | CCOC(=O)c1ccc(NC(=O)Nc2nc3c(s2)CC(N2C(=O)c4ccccc4C2=O)CC3)cc1 |
CHEMBL4291141 | CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCC(Oc3ccc(Cl)cc3)CC2)C1=O |
CHEMBL4291142 | Cc1ccc(-c2cc(-c3ccccc3)nc(SCNC(=O)OC(C)(C)C)c2C#N)cc1 |
CHEMBL4291143 | Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)cc2)c1 |
CHEMBL4291231 | CN(C)Cc1ccccc1-c1ccc(NCCN2CCCCC2)c(OCCN2CCCCC2)c1 |
CHEMBL4291232 | CCc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(-c2ccccc2)n1 |
CHEMBL4291233 | COCCOCCOCCOCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1 |
CHEMBL4291234 | C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)NC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL4291235 | CCC(CC)O[C@@H]1C=C(C(=O)N[C@H](CC(C)C)C(=O)OC)C[C@H](N)[C@H]1NC(C)=O |
CHEMBL4291236 | C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)NCc2ccccc2)CC[C@H]1C |
CHEMBL4291312 | Nc1oc2c(-c3ccnc(C(=O)N4CCOCC4)c3)nccc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4291313 | CCc1nn(C(C)=O)c(N)c1-c1ccc(Cl)c(Cl)c1 |
CHEMBL4291314 | CCOC(=O)C1=C(N)Oc2c(c(C)nn2C(=O)c2ccncc2)C1c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12 |
CHEMBL4291315 | COc1cc(CNCCc2c(C)[nH]c3ccc(-c4ccccc4)cc23)cc2c1OCO2.Cl |
CHEMBL4291316 | C#CCNC(=O)[C@H](CC)[C@H]1CC[C@H](C)[C@H]([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@]3(C=C[C@@H](OC(=O)NCC)[C@]4(CC[C@@](C)([C@H]5CC[C@](O)(CC)[C@H](C)O5)O4)O3)[C@H](C)C[C@@H]2C)O1 |
CHEMBL4291317 | COc1ccc(C(=O)c2cn(CCN3CCOCC3)c3ccc(OCCCCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)cc23)cc1 |
CHEMBL4291318 | Cc1ccc2c(c1)C(Cl)=C(CN1CCCCC1)CS2 |
CHEMBL4291319 | CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C(=O)c5cnccn5)CC4)cc3)c(F)c2)C(=O)O1 |
CHEMBL4291394 | CN(C)C(=O)CNCCc1cccc(OCCCC(C)(F)F)c1.Cl |
CHEMBL4291395 | O=S1(=O)OC23CC4CC(CC(C4)C2)C[C@H]3[C@@H]1CNCc1ccccc1 |
CHEMBL4291396 | CCCCSc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(C(C)C)cc12 |
CHEMBL4291397 | O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)NCc1cn(Cc2ccc(-c3ccc(Cn4cc(CNC(=O)[C@@H](Cc5ccc(O)c(O)c5)OC(=O)/C=C/c5ccc(O)c(O)c5)nn4)cc3)cc2)nn1 |
CHEMBL4291398 | Sc1nnc2c3nncn3c3ccccc3n12 |
CHEMBL4291399 | CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5cn(-c6cccc(Cl)c6)nn5)CC[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O |
CHEMBL4291485 | FC1(F)CCC(Nc2nc(NC3CN(c4ccccn4)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1 |
CHEMBL4291486 | Cc1onc(-c2ccccc2)c1-c1ccnc(N[C@@H]2CCN(S(C)(=O)=O)C2)n1 |
CHEMBL4291487 | O=C(/C=C/c1ccc(OCCCCc2cn(CCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)nn2)cc1)c1ccc(F)cc1O |
CHEMBL4291488 | N=C(N)NCCCCCNc1noc(Cc2c[nH]c3ccccc23)n1 |
CHEMBL4291489 | O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 |
CHEMBL4291561 | Cc1cc(F)ccc1Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1 |
CHEMBL4291562 | Cl.NCC12CC3CC(C1)CC(CC(=O)O)(C3)C2 |
CHEMBL4291563 | O=c1cc(Cc2cccc(-c3ccccc3)c2)[nH]c(=O)n1O |
CHEMBL4291564 | C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)c4ccccc4)C(=C)[C@@H]3C[C@H]12 |
CHEMBL4291643 | COc1cc(C(=O)c2cnn(-c3cc(C)cc(C)c3)c2N)cc(OC)c1OC |
CHEMBL4291644 | CC(C)=CCC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C#N)c1O |
CHEMBL4291645 | Cc1n[nH]c(C)c1Oc1ccc2ccccc2c1 |
CHEMBL4291646 | Cc1nn(C)c(N)c1-c1ccc(Cl)c(Cl)c1 |
CHEMBL4291647 | CN(C)CCNC(=O)c1cnc(Nc2ccc(C#N)cc2)nc1Nc1ccc(/C=C/C#N)cc1 |
CHEMBL4291731 | COc1cccc(Oc2ccc3c(c2)C(OC(=O)c2ccccc2)=CS(=O)(=O)N3)c1 |
CHEMBL4291732 | O=S(=O)(c1ccc(F)cc1)N1CCCC(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4sccn34)n2)C1 |
CHEMBL4291733 | O=C(O)C1=C[C@H](O)[C@@H](NC(=O)C2CC2)[C@H]([C@H](O)[C@H](O)CO)O1 |
CHEMBL4291734 | Nc1oc2cnc(F)cc2c1Nc1ccc(F)cc1 |
CHEMBL4291735 | CNC(=O)CC(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1 |
CHEMBL4291817 | COc1c(/C=C/CO)cc(NS(=O)(=O)c2cccs2)c2c1OCCO2 |
CHEMBL4291818 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(S(=O)(=O)c3ccccc3)cc2)[C@H]1NC(C)=O |
CHEMBL4291819 | NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCN(c4ncccn4)CC3)cc2)cc1 |
CHEMBL4291820 | C[C@H](Nc1nc(N[C@@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1 |
CHEMBL4291821 | N#CC1=CC2(c3ccccc3Nc3ccccc32)N(/N=C/c2c(Cl)cccc2Cl)C1=O |
CHEMBL4291822 | Cc1c(OCC(C)C)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12 |
CHEMBL4291900 | C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCN4CCOCC4)cc3)ncc2Cl)c1 |
CHEMBL4291901 | O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(c2ccccc2)=NN1c1ccccc1 |
CHEMBL4291902 | CSc1ccc(-c2ccc(C(=O)NNC(=O)c3ccccc3F)o2)cc1 |
CHEMBL4291903 | CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(CC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(CC... |
CHEMBL4291985 | CCCCCn1cc(CCNC(=O)[C@H](O)C(C)(C)CO)nn1 |
CHEMBL4291986 | CC1(C)CC(c2cc(-c3ccc(Cl)cc3)n(-c3ccncc3)n2)CC(C)(C)O1 |
CHEMBL4291987 | O=C(c1ccc(C(F)(F)F)cc1)C(Cl)Cl |
CHEMBL4291988 | Cc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NCc3ccccc3Cl)c2c1 |
CHEMBL4291989 | CC(C)=CC[C@@H](OC(=O)CCCC[C@@H]1CCSC(c2c(Cl)cccc2Cl)S1)C1=CC(=O)c2c(O)ccc(O)c2C1=O |
CHEMBL4291990 | CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O |
CHEMBL4291991 | CC(=O)Nc1ccc(-c2cn(CC(=O)N[C@@H]3[C@@H](O)C=C(C(=O)O)O[C@H]3[C@H](O)[C@H](O)CO)nn2)cc1 |
CHEMBL4291992 | Cn1c(-c2cc3c(s2)C(C(C)(C)C)NCC3)nc2c(C(N)=O)cc(F)cc21 |
CHEMBL4291993 | COc1ccc(-c2coc3cc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)ccc3c2=O)cc1 |
CHEMBL4291994 | COc1cc(OC)c2c(=O)c(OCCCOc3ccccc3/C=C/C(=O)/C=C/c3cccc([N+](=O)[O-])c3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1 |
CHEMBL4292073 | COc1cc2nc(N3CCCCC3)nc(NC3CCN(C(=O)c4ccccc4)CC3)c2cc1OC |
CHEMBL4292074 | Cc1ccc(C(=O)c2cnc(N)n2-c2ccc(F)cc2)cc1 |
CHEMBL4292075 | C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](OC(=O)N6CCN(Cc7ccc(N(C)C)cc7)CC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
CHEMBL4292076 | CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)[C@H](O)[C@]3(C)OC(=O)[C@H](C(C)=O)[C@H]3C2=CO1 |
CHEMBL4292077 | C[C@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F |
CHEMBL4292155 | CS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2c(F)cccc21 |
CHEMBL4292156 | COc1ccc(C(c2nnnn2C(C)(C)C)N2CCc3c([nH]c4ccccc34)C2)cc1OC |
CHEMBL4292157 | O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccc(Cl)cc2Cl)CC1 |
CHEMBL4292158 | Cc1ccncc1-c1ncnc2c1cnn2CCN1CCCCC1 |
CHEMBL4292241 | O=C(CCc1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O |
CHEMBL4292242 | O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2cccc3ccccc23)cc1 |
CHEMBL4292243 | Cc1ccc(-n2cc(COc3cccc(-n4c(C)nc5ccccc5c4=O)c3)nn2)cc1[N+](=O)[O-] |
CHEMBL4292244 | O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3ccoc3c2=O)CC1 |
CHEMBL4292245 | CCCCCCCCCCCCNc1ncnc2c1ncn2[C@H](CC(=O)OCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1 |
CHEMBL4292246 | CC(=O)c1ccc(OCc2ccccn2)c(-c2ccc3c(c2)CCCNC3)c1 |
CHEMBL4292247 | COc1ncccc1C1(N2CCN(c3cccnc3)CC2)C(=O)N(S(=O)(=O)c2cccc3cccnc23)c2ccc(C#N)cc21 |
CHEMBL4292340 | COc1ccc(/C=N/NC(=O)c2ccncc2)cc1B1OC(C)(C)C(C)(C)O1 |
CHEMBL4292341 | N#CN[C@H]1CCc2ccc(-c3ncnc4[nH]cc(-c5cccc(CO)c5)c34)cc21 |
CHEMBL4292342 | C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1cccc2ccccc12 |
CHEMBL4292343 | CC(C)Oc1cc(Br)cc(-c2ccsc2C(=O)c2ccccc2Cl)c1 |
CHEMBL4292428 | CC1(C)CC(C)(C)c2cc(NC(=O)Nc3ccc(C#N)cc3)ccc2O1 |
CHEMBL4292429 | COc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)cc1OC |
CHEMBL4292430 | O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCC(F)(F)F)c1 |
CHEMBL4292431 | Cc1ccc(Cl)c(OCCNCC(O)c2ccccc2)c1 |
CHEMBL4292511 | N#CCC(=O)N/N=C/c1c[nH]c2ncccc12 |
CHEMBL4292512 | CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(NS(C)(=O)=O)cn23)CC1 |
CHEMBL4292513 | CCN(CC)CCCOc1ccccc1/C=C1\COc2ccccc2C1=O |
CHEMBL4292514 | CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCCNC3CCCCC3)cc2)n(CCCC)c1=O |
CHEMBL4292515 | Cc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1 |
CHEMBL4292591 | NS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccccc2Cl)c1 |
CHEMBL4292592 | O=C(Nc1ccc(Cl)cc1)c1ccc2n[se]nc2c1 |
CHEMBL4292593 | COc1ccncc1-c1ccnc2cc(C)c(-c3ccc(CN4CCOCC4)cc3)c(C)c12 |
CHEMBL4292594 | 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)CCCCCNC(=O)CCSSCC(=O)NCCCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O)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... |
CHEMBL4292595 | COC(=O)/C(=C(\N)C(=O)c1ccccc1)C1C(=O)Nc2ccc(Br)cc21 |
CHEMBL4292683 | Cc1nonc1Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(C)c1=O |
CHEMBL4292684 | Fc1ccc(F)c(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)c1 |
CHEMBL4292685 | O=S1(=O)CCc2ccccc2N1CC(O)Cn1c2ccccc2c2ccccc21 |
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