chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL17472 | COc1ccc(S(=O)(=O)OCCCl)cc1 |
CHEMBL17408 | COC(=O)c1ccc(OCCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 |
CHEMBL17409 | CC(C)C(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 |
CHEMBL17761 | CNC(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 |
CHEMBL17762 | CCCCC(=O)OC1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=O |
CHEMBL17691 | CCCCCCCCN(CCN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O |
CHEMBL17692 | COCCCCCCCCCCCC(=O)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1O |
CHEMBL17693 | CCCCCOC(=O)N1N=C(C)N=NC1C |
CHEMBL17778 | CC(C)(CC(=O)O)Cc1nc2cc(Cl)c(Cl)cc2n1Cc1ccc(Cl)cc1 |
CHEMBL17715 | N=C(N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)CC1 |
CHEMBL17716 | COc1ccc(-c2cn3c(n2)SCC3)cc1 |
CHEMBL17717 | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc(CN=C(N)N)cc4)C3)[C@H](C)[C@H]12 |
CHEMBL17718 | CSc1ccc(-c2c(-c3ccc(F)cc3)nc3n2CCS3)cc1 |
CHEMBL3310071 | CONC(=O)[C@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)NC(=O)OC(C)(C)C |
CHEMBL17473 | CC(C)C(=O)N(c1ccc([N+](=O)[O-])cc1)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C |
CHEMBL17474 | CCOCCn1c(N2CCCN(CC)CC2)nc2ccccc21 |
CHEMBL17475 | N=C(N)c1ccc(CNC(=O)C2CCCC=C2C(=O)NCc2ccccc2)cc1 |
CHEMBL17222 | CC(C)CCN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C |
CHEMBL17223 | Cc1cccnc1C1=CCN(C)CC1 |
CHEMBL17763 | CN1CCN(c2nc3ccccc3n2CCc2ccccc2)CC1 |
CHEMBL17764 | FC(F)(F)Cn1ncnc1-c1ccccc1NCC1=NCCN1 |
CHEMBL4543549 | COc1ncccc1CN(C)C(=O)CNC(C)=O |
CHEMBL4543550 | Fc1cccc(Cl)c1Cn1nncc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1 |
CHEMBL4543551 | CCOP(=O)(OCC)C1(c2ccccc2)N=CC2C(=O)N(c3ccc(Cl)cc3)C(=O)C21 |
CHEMBL4543552 | O=C1Nc2ccc(Nc3ccc(Cl)cc3)cc2/C1=C\c1ccccc1 |
CHEMBL4543553 | COc1ccc(NC(=O)c2ccc(N3CCCCC3=O)cc2)c(C(=O)Nc2ccc(Cl)cc2)c1 |
CHEMBL4543554 | O=C(c1cc(C2CC2)on1)N1CCCC(c2cc3ncccc3[nH]2)C1 |
CHEMBL4543555 | COc1ccc2oc(=O)cc(OCc3cn([C@@H]4c5cc6c(cc5[C@@H](c5cc(OC)c(O)c(OC)c5)[C@H]5C(=O)OC[C@H]45)OCO6)nn3)c2c1 |
CHEMBL4543556 | Cc1c(C(=O)N2C3CCC2CC(F)(c2ccc(Cl)cc2)C3)cnn1-c1nn2cccc2c(=O)[nH]1 |
CHEMBL17765 | Nc1nc(Cl)nc2c1ncn2C1CC(O)C(CO)S1 |
CHEMBL17499 | CC(C)(C)C(=O)Nc1ccc(-c2nc3n(c2-c2ccc(NC(=O)C(C)(C)C)cc2)CCS3)cc1 |
CHEMBL3309844 | O=[N+]([O-])c1ccccc1C1CC(c2ccccc2)=NN1C(=S)Nc1nc(Nc2ccc(F)cc2)nc(Nc2ccc(F)cc2)n1 |
CHEMBL17780 | O=S(=O)(c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(F)F |
CHEMBL17781 | N=C(N)c1ccc(CNC(=O)C2=C(C(=O)NCCc3ccccc3)CCC2)cc1 |
CHEMBL17783 | Cc1ccc(-c2nnc(-c3ccc(C)cc3)nn2)cc1 |
CHEMBL17518 | O=C1Nc2ccc(F)cc2C(C#Cc2cccnc2)(C(F)(F)F)O1 |
CHEMBL17519 | CN1CCN(C(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 |
CHEMBL17801 | Cc1nc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CC2CC(c3ccc(C(=N)N)cc3)=NO2)C(=O)O)s1.O=C(O)C(F)(F)F |
CHEMBL17802 | CN1Cc2c(NC(=O)CN3CCCCC3)cccc2C(c2ccccc2)C1 |
CHEMBL17803 | c1ccc2c(c1)CCC(COc1ccc(OCCCc3nnn[nH]3)cc1)N2 |
CHEMBL17224 | CS(=O)(=O)NCc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 |
CHEMBL17225 | N=C(N)c1ccc(CNC(=O)C2=C(C(=O)NC3CCCCC3)CCC2)cc1 |
CHEMBL4543566 | COC[C@@H]1CCCN1Cc1cc(OC)ccn1 |
CHEMBL4543567 | CCc1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CC)c2c1 |
CHEMBL4543568 | O=C(O)Cc1ccc(Sc2cc(Cl)cn3c([N+](=O)[O-])c(CS(=O)(=O)c4ccccc4)nc23)cc1 |
CHEMBL17226 | C=CCOC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 |
CHEMBL17302 | Nc1nc2c(cnn2Cc2ccc(F)cc2)c2nc(-c3ccco3)nn12 |
CHEMBL17303 | COc1ccccc1CNc1cc(Cl)c(S(N)(=O)=O)cc1S(=O)(=O)[O-].[Na+] |
CHEMBL17500 | COc1cc(C(C)=O)ccc1OCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1 |
CHEMBL594 | CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21 |
CHEMBL17502 | COc1ccc(CNC(=O)C2CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc43)CC2)cc1 |
CHEMBL17582 | Cc1ccc(CC2=NOS(=O)N2)cc1C |
CHEMBL17583 | CC(=N)NCCC(=O)O |
CHEMBL17584 | CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CCC3OC(N)=O |
CHEMBL17522 | CCN(CCCOc1ccc(C(C)=O)cc1OC)CCCC(O)(c1ccc(F)cc1)c1ccc(F)cc1 |
CHEMBL17606 | C=CCC(N)c1ccc([C@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)cc1 |
CHEMBL17607 | CCCCS(=O)(=O)Nc1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1 |
CHEMBL17805 | CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2o1 |
CHEMBL17806 | CCS(=O)(=O)Nc1cccc(OCc2nc3ccccc3s2)c1 |
CHEMBL17807 | CC1(C)OC(/C=C/c2ccoc2)=CC1=O |
CHEMBL17808 | CN1CCN(c2nc3ccccc3n2CCOCc2ccccc2)CC1 |
CHEMBL17809 | O=S(=O)(Nc1cccc(OCc2cnc3ccccc3c2)c1)C(F)(F)F |
CHEMBL601 | NCC(=O)CCC(=O)O |
CHEMBL17304 | NCCc1c[nH]c(Cc2ccccc2)n1 |
CHEMBL17307 | CC(C)(C)c1cc(-c2nnc(NC#N)s2)cc(C(C)(C)C)c1O |
CHEMBL17390 | COc1cc(C(C)=O)ccc1OCCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 |
CHEMBL17587 | COc1ccc(OC)c(N(C(=O)C2=CCCC2C(=O)NCc2ccc(C(=N)N)cc2)C2CCCCC2)c1 |
CHEMBL17675 | N=C(N)Nc1ccc(C2NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c3ccccc3)C2=O)cc1 |
CHEMBL3309902 | CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1 |
CHEMBL17608 | O=C1Nc2ccc(F)c(F)c2C(C#Cc2ccoc2)(C(F)(F)F)O1 |
CHEMBL17609 | CN(c1cc(NCc2ccco2)c(S(=O)(=O)[O-])cc1S(N)(=O)=O)C1CCCCC1.[K+] |
CHEMBL4543395 | Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)/C=C/c3ccc(O)cc3O)cc2)cc1 |
CHEMBL4543396 | COc1ccc(CC(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)cc1 |
CHEMBL4543397 | CC(C)C[C@H](NC(=O)C1=CC[C@@H](c2cccc(Br)c2)N(S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1)C(=O)O |
CHEMBL4543398 | CC(C)c1cccc(-c2ccc3nnc(-c4ccc5c(c4)NC(=O)CO5)n3c2)c1 |
CHEMBL4543399 | COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCCC4)cc3n2)cc1Cl |
CHEMBL4543400 | C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCNCC3)c3cc[nH]c3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O |
CHEMBL4543401 | COc1cc2nccc(Oc3ccc(NC(=O)CN4CCN(C)CC4)cc3)c2cc1OC |
CHEMBL17610 | CCCC1=NNC(CCC)N=N1 |
CHEMBL17695 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)O |
CHEMBL17696 | C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O |
CHEMBL17630 | CCNCc1ccc([C@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)cc1 |
CHEMBL17631 | Cc1cccnc1-c1nnc(-c2ncccc2C)nn1 |
CHEMBL17633 | CC(C)=CCC/C(C)=C/CCC(C)N1CCCC(O)C1 |
CHEMBL17634 | CCS(=O)(=O)Nc1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1 |
CHEMBL590 | CC1=CC(=O)c2ccccc2C1=O |
CHEMBL17391 | CC1=NN(C(=O)Nc2ccccc2C)C(C)=NN1C(=O)Nc1ccccc1C |
CHEMBL17392 | CC(CC(=O)O)Cc1nc2ccccc2n1Cc1ccc(Cl)cc1 |
CHEMBL17476 | COc1ccc(-c2nc3n(c2-c2ccccc2)CCS3)cc1OC |
CHEMBL17477 | CCCOC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 |
CHEMBL17676 | Cc1cccc(O)c1NC(=O)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1 |
CHEMBL17677 | CC(C)(CCC(=O)O)Cc1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1 |
CHEMBL17678 | OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCSc2ccccc2)CC1 |
CHEMBL17766 | CC(=O)NC1=C(C)C(=O)c2c(nc3n2CCC3OC(=O)CCl)C1=O |
CHEMBL17767 | Clc1cccc(-c2nnc(-c3cccc(Cl)c3)nn2)c1 |
CHEMBL17697 | C[C@H](N)C(=O)N[C@@H](C)C(=O)O |
CHEMBL17698 | CSc1sc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2 |
CHEMBL17699 | CC(N)c1ccc([C@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)cc1 |
CHEMBL17784 | c1ccc(-c2nnc(-c3ccccc3)nn2)cc1 |
CHEMBL3310028 | Cc1ccc(/C=C/C(=N/NC(=O)c2snnc2C)c2ccc(O)cc2)cc1 |
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