chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL3310006 | Cc1ccc([C@@H]2CC(c3cc(Cl)ccc3O)=NN2C(=O)c2ccccc2)cc1 |
CHEMBL17792 | CS(=O)(=O)c1ccccc1-c1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1 |
CHEMBL17528 | CC(C)(CC(=O)O)Cc1nc2cc(Cl)ccc2n1Cc1ccc(Cl)c(Cl)c1 |
CHEMBL17530 | CN(C)C(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 |
CHEMBL17214 | Cc1ccc2nc(NC(=O)C3CCN(C(=O)Cn4c(=O)sc5ccc(Cl)cc54)CC3)sc2c1 |
CHEMBL17215 | NCCc1[nH]cnc1Cc1ccccc1 |
CHEMBL17294 | CCCn1c(=O)c2nc(-c3ccc(/C=C/C(=O)NN4C(=O)C(C)=C(C)C4=O)cc3)[nH]c2n(CCC)c1=O |
CHEMBL17234 | O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCC(C(=O)N2CCc3ccccc3C2)CC1 |
CHEMBL17235 | Nc1nc(N)c2c(CNc3cc(Cl)c(Cl)c(Cl)c3)coc2n1 |
CHEMBL17236 | Oc1ccccc1OCCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1 |
CHEMBL17707 | O=S1NC(Cc2cc3cc(Br)ccc3s2)=NO1 |
CHEMBL18356 | COc1ccc(C(O)CNCCCCCCNCCSSCCNCCCCCCNCC(O)c2ccc(OC)cc2)cc1 |
CHEMBL17777 | Nc1nccc2c1ncn2C1OC(CO)C(O)C1O |
CHEMBL17508 | CCN(C(=O)C1=CCCC1C(=O)NCc1ccc(C(=N)N)cc1)c1cccc(F)c1 |
CHEMBL17509 | CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)O |
CHEMBL3310007 | COc1ccc(C(=O)N2N=C(c3cc(Cl)ccc3O)C[C@@H]2c2ccc(C)cc2)cc1 |
CHEMBL4543557 | CNc1nc2cn(-c3cccc(OC)c3)c(=O)c-2c[nH]1 |
CHEMBL4543558 | CCc1c(C)nn2c(=O)cc(C3CCN(C(=O)c4ccccn4)C3)[nH]c12 |
CHEMBL4543559 | O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1C[C@H]2C[C@@H]1CN2c1ccc(F)cc1 |
CHEMBL4543560 | CS(=O)(=O)c1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cnn3c2OCCCC3)c1 |
CHEMBL17531 | COc1ccc(-c2nc3n(c2-c2ccc(OC)cc2)CC[S+]3[O-])cc1 |
CHEMBL17619 | CCCN(CC1CC1)c1nc(C)nc2c1sc(=S)n2-c1c(C)cc(C)cc1C |
CHEMBL17620 | CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCCCC(=O)OCC3=C(Br)C(=O)c4ccccc4C3=O)c2)CC1 |
CHEMBL17621 | CCCC[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O |
CHEMBL17622 | O=C1Nc2ccc(F)cc2C(C#Cc2cccs2)(C(F)(F)F)O1 |
CHEMBL17623 | O=C(CCCCCNc1c2ccccc2nc2ccccc12)c1ccc(N(CCCl)CCCl)cc1 |
CHEMBL17297 | O=C1Nc2ccc(Cl)cc2C(OCc2cccnc2)(C(F)(F)F)O1 |
CHEMBL17380 | CC1=NN(C(=O)Nc2ccccc2)C(C)=NN1C(=O)Nc1ccccc1 |
CHEMBL17381 | CCN(C(=O)C1=CCCCC1C(=O)NCc1ccc(C(=N)N)cc1)c1ccccc1C |
CHEMBL3310073 | CONC(=O)[C@H](Cc1cnc(C(C)C)[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc(C(C)C)[nH]1 |
CHEMBL17314 | CC(C)(C)OC(=O)N[C@@H](C(=O)C(N)Cc1c[nH]c2ccccc12)/C(O)=C(\C#N)c1ccc([N+](=O)[O-])cc1 |
CHEMBL17315 | O=C(O)CCCCCCCNC(=O)c1cccnc1Cl |
CHEMBL4543569 | NC(=O)c1ccc(-c2cc(-c3ccccc3Oc3ccccc3)cnc2N)cc1 |
CHEMBL4543570 | COc1cc(C(O)(CCN2CCOCC2)C(c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2OC)cc(OC)n1 |
CHEMBL4543571 | O=C(Nc1ccc(Cl)cc1)Nc1cc(Cl)c(-n2cccc2)cc1Cl |
CHEMBL4543572 | Cc1nc2ccc(-c3cc(=O)n4cc(N5CCN(C)CC5)ccc4n3)cc2o1 |
CHEMBL4543573 | Cc1nn(C(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1Sc1ccc(C(F)(F)F)cn1 |
CHEMBL4543574 | CN1[C@H](C(N)=O)CC[C@@H]1c1ccc(Oc2nnnn2-c2ccccc2C(F)(F)F)cc1 |
CHEMBL17316 | CC(C)(C)OC(=O)N[C@@H](C(=O)C(N)Cc1ccc([N+](=O)[O-])cc1)/C(O)=C(\C#N)c1ccc([N+](=O)[O-])cc1 |
CHEMBL17400 | CC(=O)Oc1ccc(-c2nc3n(c2-c2ccc(OC(C)=O)cc2)CCS3)cc1 |
CHEMBL17592 | CC(C)NCC(=O)Nc1cccc2c1CN(C)CC2c1ccccc1 |
CHEMBL17593 | CCC(=O)NC(CC(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1 |
CHEMBL17594 | O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21 |
CHEMBL17595 | Oc1ccc2c(c1)OC[C@@H](N1CCC(c3ccccc3)CC1)[C@H]2O |
CHEMBL3310008 | COc1ccc(C(=O)N2N=C(c3cc(Cl)ccc3O)C[C@H]2c2ccc(C)cc2)cc1 |
CHEMBL17624 | CS(=O)(=O)Nc1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1 |
CHEMBL17709 | CN(C)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 |
CHEMBL17710 | COc1cc(C(C)=O)ccc1OCCCN1CCC(C(O)c2ccccc2)CC1 |
CHEMBL17711 | CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(c1ccccc1)c1ccccc1)C(C)C)C(C)C)C(=O)O |
CHEMBL3310029 | COc1ccc(C(/C=C/c2ccc(C)cc2)=N\NC(=O)c2snnc2C)cc1 |
CHEMBL17383 | Nc1nc(N)c2c(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)coc2n1 |
CHEMBL17465 | CCN(C(=O)C1=CCCC1C(=O)NCc1ccc(C(=N)N)cc1)c1ccccc1F |
CHEMBL17466 | CC1(C)CC(=O)c2c(SCCO)sc(-c3cc[nH]n3)c2C1 |
CHEMBL17401 | CC1=NN(C(=O)Nc2ccc(C)cc2)C(C)=NN1C(=O)Nc1ccc(C)cc1 |
CHEMBL17402 | CC(C)(C)c1cc(NC(=O)CCCCCCCCC(=O)O)c(O)c(C(C)(C)C)c1 |
CHEMBL17403 | CCCCCCCCCC(=O)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1O |
CHEMBL17596 | CC(=O)NC1=C(C)C(=O)c2c(nc3n2CCC3OC(=O)CCl)C1=N |
CHEMBL17685 | Brc1ccc(-c2nc3n(c2-c2ccc(Br)cc2)CCS3)cc1 |
CHEMBL17686 | CCOP(=O)(Cc1ccc(Nc2nc(Nc3ccccc3)c3ccccc3n2)cc1)OCC |
CHEMBL3310010 | Cc1ccc([C@@H]2CC(c3cc(Cl)ccc3O)=NN2C(=O)c2snnc2C)cc1 |
CHEMBL17712 | CCN(C(=O)C1CCC=C1C(=O)NCc1ccc(C(=N)N)cc1)c1ccccc1F |
CHEMBL17713 | CCCCOC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 |
CHEMBL17795 | CCCCN1CCCN(c2nc3ccccc3n2CCOCC)CC1 |
CHEMBL17796 | CCCCCCn1cncc1[C@H]1OC(C)(C)OC[C@H]1C/C=C\CCC(=O)O |
CHEMBL17797 | CC1(C)OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cncs2)O1 |
CHEMBL17467 | N.NS(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccccc2)cc1Oc1ccccc1 |
CHEMBL17468 | CCc1c(C(=O)OC)[nH]cc2nc3cc(OC)c(OC)cc3c1-2 |
CHEMBL17469 | Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 |
CHEMBL17216 | CCCCCCCCC#CC/C=C\C=C\SCCCC(=O)OC |
CHEMBL17217 | CCCCCC(=O)NCCNCC(O)c1ccccc1 |
CHEMBL17151 | CC(C)n1ncnc1-c1ccccc1NCC1=NCCN1 |
CHEMBL17152 | CCN1C(=O)N(CC(=O)NC(CC(=O)O)c2ccccc2)C(=O)C1(C)c1ccc(C(=N)N)cc1 |
CHEMBL17153 | O=C(O)CCCCCCCNC(=O)c1ccccc1C(=O)O |
CHEMBL17154 | CCCOC(=O)C1C(C(=O)O)C2CC[C@H]1O2 |
CHEMBL17156 | O=C1Nc2ccc(F)cc2C(C#Cc2ccccn2)(C(F)(F)F)O1 |
CHEMBL17238 | COc1cccc(-c2[nH]c(-c3ccc([S+](C)[O-])cc3)nc2-c2ccncc2)c1 |
CHEMBL17688 | Fc1ccc(-c2[nH]c(-c3ccc(CN4CCOCC4)cc3)nc2-c2ccncc2)cc1 |
CHEMBL17689 | NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccncc2)cc1Cl.[Na+] |
CHEMBL17833 | Oc1ccc2c(c1)OC[C@H](N1CCC(O)(c3ccc(F)cc3)CC1)[C@@H]2O |
CHEMBL3310011 | Cc1ccc([C@H]2CC(c3cc(Br)ccc3O)=NN2C(=O)c2ccncc2)cc1 |
CHEMBL17798 | Oc1ccc2c(c1)OC1C[C@]1(N1CCC(O)(c3ccc(F)cc3)CC1)[C@H]2O |
CHEMBL17800 | CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCC(=O)NCCc3ccccc3)c2)CC1 |
CHEMBL4543406 | COc1ccccc1CN(C)C(=O)Cn1cc(Br)cn1 |
CHEMBL4543407 | Cc1ccc(Oc2nccn3c(=O)n(CC(=O)Nc4cccc(Cl)c4)nc23)cc1 |
CHEMBL4543408 | CC(C1=Nc2ccccc2S(=O)(=O)N1c1ccc(F)cc1)n1cnc2c(N)ncnc21 |
CHEMBL4543409 | Cc1ccsc1CNC(=O)[C@@]1(O)CCN(c2ccccc2)C1=O |
CHEMBL4543410 | Cc1cccc(C)c1OCC(=O)N[C@H]1CC[C@H](OC(=O)COc2c(C)cccc2C)CC1 |
CHEMBL4543411 | Cc1cc[n+](CCCN2c3ccccc3S(=O)(=O)c3cc(C(=O)O)ccc32)cc1.[Cl-] |
CHEMBL1783900 | CC(C)N1CCN(C(=O)c2csc(CN3CCOCC3)n2)CC1 |
CHEMBL17533 | O=S(=O)(Nc1cccc(SCc2ccc3ccccc3n2)c1)C(F)(F)F |
CHEMBL17535 | O=C(/C=C/c1cc2ccccc2nc1Cl)c1cccnc1 |
CHEMBL17536 | COc1cc2cc(/C=C/C(=O)c3ccccc3)c(Cl)nc2cc1OC |
CHEMBL3310030 | CCOC(=O)c1sc2ccccc2c1/N=N/Nc1ccccc1 |
CHEMBL17218 | CCSc1nnc(-c2nc(C(C)(C)C)c(O)c(C(C)(C)C)n2)s1 |
CHEMBL17219 | CC(C)CCCC(C)CCCC(C)N1CCCC(O)C1 |
CHEMBL17220 | CSc1ccc(-c2nc(-c3cccc(N)c3)c(-c3ccncc3)[nH]2)cc1 |
CHEMBL17221 | CCn1nccc1-c1ccccc1NCC1=NCCN1 |
CHEMBL17298 | CCCCOc1ccc(-c2nc3n(c2-c2ccc(OCCCC)cc2)CCS3)cc1 |
CHEMBL17239 | CCCCCCCCCCCCC(=O)N1CCC(C(C)CO)CC1 |
CHEMBL17240 | CC1(C)CCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC1=O |
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