chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4287780 | CCCN1CN(CC(=O)O)CSC1=S |
CHEMBL4287781 | CC1CC(=O)C2=C(C1)N(c1ccccc1)C1=C(C(=O)c3ccccc31)C2c1nc(Cl)c(Cl)[nH]1 |
CHEMBL4287858 | O=C1C[C@@H](c2ccc(O)c(-c3c(O)cc(O)c4c3O[C@H](c3ccc(O)cc3)CC4=O)c2)Oc2cc(O)cc(O)c21 |
CHEMBL4287859 | CCCCCCCCCCOc1c(OC)cc(/C=N/n2cnnc2)c2c1CN1CCc3cc4c(cc3C1C2)OCO4 |
CHEMBL4287860 | CCNC(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
CHEMBL4287861 | CC(=O)NC1=NN(C(C)=O)C(C)(C=C(C)C)S1 |
CHEMBL4287862 | O=C1NC(=O)/C(=C/c2cc(Cl)ccc2OCN2C(=O)c3ccccc3C2=O)S1 |
CHEMBL4287863 | CCCc1n[nH]c2c1C(c1ccc(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2 |
CHEMBL4287864 | CCCCCSc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(CO)C3)cc1CC2 |
CHEMBL4287941 | CC(CC(=O)O)CC(=O)c1c(CCCCCCc2ccccc2)n(C)c2ccc(Cl)cc12 |
CHEMBL4287942 | C=C(C=O)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC#N)[C@H](C(C)(C)C(=O)COC(=O)c5cccnc5)CC[C@]43C)[C@@H]12 |
CHEMBL4287943 | CCn1c(=O)c(C)nc2cc(C(=O)N(C)Cc3ccn(Cc4ccccc4)n3)ccc21 |
CHEMBL4287944 | CN(C)CCN(CC1CCCN(Cc2ccc3cccc(O)c3n2)C1)C(=O)c1ccc2ccccc2c1 |
CHEMBL4287945 | COc1ccc(/C=N/N=c2/[nH]c3ccc(C)cc3nc2CCC(=O)O)cc1 |
CHEMBL4287946 | CCCCOC1OCC(CNC(=N)N2C[C@H](O)[C@@H](O)[C@H](O)C2)O1 |
CHEMBL4288021 | CCCC(O)CCCCCCCC(=O)O |
CHEMBL4288022 | CCCCCCCCC/C(=N\O)c1cc(-c2ccc(OC)cc2)ccc1O |
CHEMBL4288023 | CN(C)c1nc(NC(=O)c2ccccc2)sc1C(=O)c1cnc(N)n1-c1ccc(Cl)cc1 |
CHEMBL4288024 | CCCCCCCCCCCCSC1=C(SCCCCCCCCCCCC)C(=O)N(CCOCCOCCOCCOCc2cn(C3C(=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)C1=O |
CHEMBL4288025 | CN(CCn1cnc(-c2cc(C(=O)O)ccn2)c1)CC1CC1 |
CHEMBL4288026 | O=[N+]([O-])c1cc2cc(c1O)Oc1ccc(cc1)CCc1cccc(O)c1-c1ccc(cc1O)CC2 |
CHEMBL4288111 | COc1ccc(-n2c(SCc3cn(-c4ccc(Cl)cc4)nn3)nc3ccccc3c2=O)cc1 |
CHEMBL4288112 | CCN1C(=O)C(=O)c2cc(-c3ccc(OC)cc3)ccc21 |
CHEMBL4288113 | COc1ccc(-c2ccc(CNC34CC5CC(CC(O)(C5)C3)C4)s2)cc1OC |
CHEMBL4288114 | O=C(Cc1nsc2ccccc12)N/N=C/c1c(F)cccc1F |
CHEMBL4288115 | CCOC(=O)CN(C)CC#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 |
CHEMBL4288197 | CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCCCC4)cc3)c(F)c2)C(=O)O1 |
CHEMBL4288198 | CCCCCCn1cc(CNC(=O)c2cc([C@H]3NC[C@@H](O)[C@H]3O)oc2C)nn1 |
CHEMBL4288199 | O=C(O)CCCCCCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12 |
CHEMBL4288200 | O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(Cc2ccccc2)CC1 |
CHEMBL4288201 | N#CNC1CCOc2ccc(-c3ncnc4[nH]ccc34)cc21 |
CHEMBL4288283 | O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 |
CHEMBL4288284 | C[C@@H](c1ccccc1)n1nnc2c(C(N)=O)ncn2c1=O |
CHEMBL4288285 | C=CCNCC(=O)N1CCc2sccc2C1c1ccc(OC)cc1 |
CHEMBL4288286 | NCCCCCCCCCCCCNc1ccnc2cc(Cl)ccc12 |
CHEMBL4288287 | O=C(c1ccc(F)cc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(C4CC4)cn23)CC1 |
CHEMBL4288359 | CCCSC(=S)c1c(-c2ccc([N+](=O)[O-])cc2)nn(-c2ccccc2)c1O |
CHEMBL4288360 | CCOC(=O)C1=C(Cn2cc(CO)nn2)N(C)C(=O)NC1c1ccccc1 |
CHEMBL4288361 | Cc1ccccc1N(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O |
CHEMBL4288362 | CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)C(C)C)[C@@H](C)OC(=O)[C@H]2NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)N(C)C(=O)[C@@H](NC1=O)c1ccc(cc1)O[C@H](C)[C@@]1(/C=C\C(=O)NCC(=O)O2)CO1 |
CHEMBL4288363 | CCCc1nc2c(C(C)(C)O)cccc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(\C)c1noc(=O)[nH]1 |
CHEMBL4288364 | FC1(F)CC2(CC(Nc3nc(Nc4ccnc(C(F)(F)F)c4)nc(-c4cccc(C(F)(F)F)n4)n3)C2)C1 |
CHEMBL4288365 | COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)cc1OC |
CHEMBL4288366 | Cc1ccc(-c2cc(-c3ccc(C)cc3)nc(N)n2)cc1 |
CHEMBL4288367 | Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOc5ccc(-c6cc(=O)c7cc(F)ccc7o6)cc5)nn4)cc3)cc(=O)c2c1 |
CHEMBL4288453 | Cc1nc(Nc2nc3ccccc3[nH]2)c(C)c(C)c1O |
CHEMBL4288454 | O=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3Cc3ccccc3)s2)n1 |
CHEMBL4288455 | Cc1nc(-c2ccc3c(c2)OCO3)c(C(=O)c2ccccc2Cl)o1 |
CHEMBL4288456 | CC(C)(C)c1cc(C(=O)NCC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O |
CHEMBL4288543 | COc1cccc(C(=O)/C=C/c2cc(Br)ccc2O)c1 |
CHEMBL4288544 | O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1Cl)c1ccc(-c2nnc(-c3ccncc3)o2)cc1 |
CHEMBL4288545 | C=CC(=O)Nc1ccc(C(=O)/C=C/c2cc(OC)ccc2OC)cc1 |
CHEMBL4288546 | CCNc1cc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2C)ccn1 |
CHEMBL4288547 | O=c1cc(-c2ccc(OCCCc3cn(CCOc4cccc5c(=O)cc(-c6ccccc6)oc45)nn3)cc2)oc2ccccc12 |
CHEMBL4288548 | CCc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CC)C(=O)N32)o1 |
CHEMBL4288634 | COc1ccc(-c2c(-c3ccnc(NC(C)=O)c3)[nH]c3cccnc23)nc1 |
CHEMBL4288635 | CC(C)(C)CC(C)(C)NC(=O)Nc1nccnc1OCc1ccc(F)cc1 |
CHEMBL4288636 | COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)[C@@H](O)[C@H](O)[C@H]1OC2=O |
CHEMBL4288637 | FC(F)(F)Oc1ccc(Oc2ccc(CN3CCCCC3)cc2)cc1 |
CHEMBL4288638 | O=C(Nc1nc2ccc(C(F)(F)F)cc2s1)C1CC2CCC1C2 |
CHEMBL4288639 | C=C1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)NCCNC(=O)C(CC)CC)CC[C@]23C)C(C)(C)C1=O |
CHEMBL4288721 | COc1ccc(/C=C2\CCC/C(=C\c3cc(Cl)cc(Cl)c3)C2=O)cc1OC |
CHEMBL4288722 | CCc1ccccc1Sc1cc(=O)n(O)c(=O)[nH]1 |
CHEMBL4288723 | O=C1c2ccccc2C(=O)N1CCc1cn(CCOCCOCCOc2ccc(-c3cc(=O)c4ccccc4o3)cc2)nn1 |
CHEMBL4288724 | O=C(Cc1ccc(Cl)c(Cl)c1)NCc1cccc(-c2cn3c(n2)CCC3)c1 |
CHEMBL4288725 | CC(=O)NC1=NN(C(C)=O)C(c2cccc3ccccc23)S1 |
CHEMBL4288726 | C[Si](C)(C)CCOCn1nnc2c(C(N)=O)ncn2c1=O |
CHEMBL4288808 | CC(C)(C)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1 |
CHEMBL4288809 | CCOc1ccc(Nc2cc(NC(=O)/C=C/c3ccc(OC)cc3)ncn2)cc1 |
CHEMBL4288810 | O=C(COc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1)Nc1ccc2c(c1)COC2=O |
CHEMBL4288811 | Oc1ccc2cc1Oc1ccc(cc1)CCc1ccc(CN3CCSCC3)c(O)c1-c1ccc(cc1O)CC2 |
CHEMBL4288812 | CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CCCC(F)(F)C1 |
CHEMBL4288813 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CNCC(=O)N(CCCCN)CC(=O)N(CC(N)=O)Cc1cccs1 |
CHEMBL4288814 | COc1ccc2cc(C(C)c3nnc(SC)o3)ccc2c1 |
CHEMBL4283407 | CC[C@H](CO)Nc1nc(Oc2c(F)c(F)c(F)c(F)c2F)nc(N(C)[C@@H](C)c2ccccc2)n1 |
CHEMBL4283408 | C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](OC(=O)CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 |
CHEMBL4283409 | Clc1cccc(-n2cnc(-c3cc4[nH]nnc4cn3)c2)c1 |
CHEMBL4283410 | CCn1c(C(=O)NCC(=O)OC)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1 |
CHEMBL4283411 | COc1ccc2c(c1)c(/C=C1\CC[C@@H]3[C@H]4CCCN5CCC[C@H](CN3C1=O)[C@@H]45)cn2Cc1ccc(OCc2ccc(Cl)cc2)cc1 |
CHEMBL4283412 | CCCCCCCCCCCCCCCCC1(C)CCc2cc(O)c(C)c(C)c2O1 |
CHEMBL4283413 | Oc1ccc(C2=NN(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)C2)cc1O |
CHEMBL4283491 | CC(C)(C)OC(=O)NCCNc1ncc(C(=O)O)c2nc(-c3ccco3)nn12 |
CHEMBL4283492 | CN(CCN(C)Cc1cn(CCOCCOc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)Cc1cn(CCOCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)nn1 |
CHEMBL4283493 | O=C(Nc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1)Nc1cc(C(F)(F)F)ccc1F |
CHEMBL4283494 | CSc1ccc(NC(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3n(Cc3cccc(C)c3)c2=O)cc1 |
CHEMBL4283495 | COc1cc(C(=O)/C(C#N)=N/Nc2cccc(C)c2)cc(OC)c1OC |
CHEMBL4283496 | Brc1ccc(N2CCN(CCCOc3ccc4ccccc4c3)CC2)cc1 |
CHEMBL4283579 | CCCOC(=O)Nc1nc2ccc(SCC)cc2s1 |
CHEMBL4283580 | CCNC(=O)c1ccc(CN(C)C(=O)c2cc(Cl)c(O)cc2O)cc1 |
CHEMBL4283581 | N#Cc1cccc(CNC2=NN=C(c3ccc4[nH]c(=O)[nH]c4c3)CS2)c1 |
CHEMBL4283582 | Nc1nc(N2CCCC2)sc1C(=O)/C=C/c1ccc(Cl)cc1Cl |
CHEMBL4283583 | O=c1cc(Cc2ccc(-c3ccc(F)cc3F)cc2)[nH]c(=O)n1O |
CHEMBL4283674 | COc1ccc(S(=O)(=O)N(CCC#N)Cc2ccco2)cc1 |
CHEMBL4283675 | CC[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)cc1C)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F |
CHEMBL4283676 | O=c1ccc2c(C(CO)NCCc3ccc(O)cc3)ccc(O)c2[nH]1 |
CHEMBL4283677 | CCOc1ccc(-c2cc(C)nn2-c2cc(OC)c(OC)c(OC)c2)cc1Cl |
CHEMBL4283678 | CCCCCCc1ccc(-c2nc3cc(C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]4Cc5cn(nn5)CCO[C@@H]5C[C@@H]6OB(O[C@@H]6C5)[C@H](C)NC4=O)[C@@H](C)O)ccc3[nH]2)cc1 |
CHEMBL4283679 | CCn1c(=O)c(C)nc2cc(C(=O)NC(c3ccc(OC)cc3)c3nccn3C)ccc21 |
CHEMBL4283761 | C#Cc1cccc(Nc2c(N)oc3c(CC)nccc23)c1 |
CHEMBL4283762 | CCC(C)CC1=N[C@@H](CCCCN2C[C@@H](C)N(CCC3CCC(C)CC3)C2=S)CN1 |
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