chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL13803 | O=C(O)CN1C(=O)c2cccc3cc(C(=O)CI)cc(c23)C1=O |
CHEMBL13805 | CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]2N(C)C1 |
CHEMBL13806 | CCCCN(C)C(=O)CCCCCCCCCCSC(Cc1ccc(O)cc1)c1ccc(O)cc1 |
CHEMBL13495 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccncc3nc2-1 |
CHEMBL13496 | CCCNCc1cc(Cl)cc([N+](=O)[O-])c1.Cl |
CHEMBL3309597 | CC[C@H](C)[C@@H](CC(=O)N1CCN(C)CC1)Nc1ccnc2cc(Cl)ccc12 |
CHEMBL13821 | CNCc1ccc(Cl)cc1Cl.Cl |
CHEMBL13822 | Cl.NCc1ccc(Cl)cc1Cl |
CHEMBL13823 | N=C(N)Nc1cccc(Cl)c1 |
CHEMBL13824 | COc1ccc2cc(C3=NCCN3)ccc2c1 |
CHEMBL13825 | Cl.NCc1cc(Cl)ccc1Cl |
CHEMBL13521 | COCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1 |
CHEMBL13522 | CN(C)Cc1ccc(CSCc2ccc(CN(C)C)o2)o1 |
CHEMBL3309466 | O=C1CSC(c2ccc(O)cc2)N1c1ccc(Cl)cc1O |
CHEMBL3309467 | Cc1ncsc1C1SCC(=O)N1c1ccc(Cl)cc1O |
CHEMBL13555 | NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NSC(=S)N3CCOCC3)cc2)c1 |
CHEMBL13556 | CC(=O)CCOc1ccc2ccc(=O)oc2c1 |
CHEMBL13558 | CCNCc1cccc(F)c1.Cl |
CHEMBL13559 | N[C@@H]1C[C@H]1c1c[nH]cn1 |
CHEMBL13663 | CN1CCN(c2nn3c(-c4ccccc4)nnc3c3ccccc23)CC1 |
CHEMBL13664 | CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)N[C@H](C)C(=O)O |
CHEMBL13665 | CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@](C)(N)Cc1ccc(O)cc1)C(=O)O |
CHEMBL13666 | CCOC(=O)c1ccccc1OCC(O)CNCCNC(=O)C(C)C |
CHEMBL13584 | O=C(O)c1cc2c(=O)n(C3CCCC3)c3ccccc3n2c1 |
CHEMBL13585 | Cc1ccccc1C1NC(=O)N(C(C)C)c2cc3c(cc21)OCO3 |
CHEMBL13686 | O=C(Nc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1)Nc1ccc(Br)cc1Br |
CHEMBL13687 | CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC2(CC(=O)c3ccccc3O2)C1 |
CHEMBL13497 | CCCc1c(O)n(Cc2ccccn2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL13498 | COc1ccc(C(=O)c2c(C)n(CCN3CCCCC3)c3ccccc23)cc1 |
CHEMBL13499 | CN1C[C@@H](C(=O)c2ccc(Cl)cc2)[C@H](c2ccccc2F)C1 |
CHEMBL13500 | Cl.NCc1cc(F)cc(Cl)c1 |
CHEMBL13607 | CC(C)CSCC1CC(n2cnc3c(N)nccc32)C(O)C1O |
CHEMBL13523 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cnc(C#CCN)cc1c2C |
CHEMBL13524 | CC(=O)[C@@]12OC(C)(c3c(F)c(F)c(F)c(F)c3F)O[C@@H]1CC1C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]12C |
CHEMBL13634 | CCCCNCc1c(Cl)cccc1Cl.Cl |
CHEMBL13635 | C[C@@H](O)CCOc1ccc2ccc(=O)oc2c1 |
CHEMBL13636 | CC1N=C(N)N=C(N)N1c1cccc(Cl)c1 |
CHEMBL3309468 | N#Cc1ccc(C2SCC(=O)N2c2ccc(Cl)cc2O)cc1 |
CHEMBL3309502 | CCOc1nc2ccc(OCCCOc3ccc(C(C)=O)cc3)cc2o1 |
CHEMBL13667 | COCCN(CCOC)C(CCSC)C(=O)Oc1c(OC)cc(C)cc1OC |
CHEMBL13668 | CN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1 |
CHEMBL13669 | Cc1cc(C)c(C(C)(C)CC(=O)n2cc(C[C@@](C)(NC(=O)OCc3cc4ccccc4o3)C(=O)N[C@H](C)c3ccccc3)c3ccccc32)c(OP(=O)([O-])[O-])c1.[Na+].[Na+] |
CHEMBL13670 | c1ccc(C2=NCCCN2)cc1 |
CHEMBL13751 | O=C(NCc1ccccc1)NC1CCCC(NC(=O)NCc2ccccc2)C1 |
CHEMBL13752 | CCCNCc1ccc(C(F)(F)F)cc1.Cl |
CHEMBL13753 | CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(CC(=O)OCc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F |
CHEMBL13688 | C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)NCC1CC1 |
CHEMBL13689 | c1ccc(Oc2ccc(C3=NCCN3)cc2)cc1 |
CHEMBL13587 | CNCc1cc(F)cc(F)c1.Cl |
CHEMBL13779 | COC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-] |
CHEMBL13780 | CCN(CC)c1nc(NCCNC(=O)c2ccccc2OC)c2ccccc2n1 |
CHEMBL3309549 | C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n1 |
CHEMBL13608 | Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN1CCCC1 |
CHEMBL13609 | c1ccc2c(c1)Cn1c(cc3ccccc31)C(N1CCCCC1)=N2 |
CHEMBL13611 | O=C(Nc1cccc(NC(=O)Nc2ccon2)c1)Nc1ccon1 |
CHEMBL13707 | CCOC(=O)c1cc2c(CC)c3c(nc2cn1)-c1cc2c(c(=O)n1C3)COC(=O)[C@]2(O)CC |
CHEMBL13709 | O=C(Nc1cc(Cl)cc(Cl)c1)NC1CCCC(NC(=O)Nc2cc(Cl)cc(Cl)c2)C1 |
CHEMBL13637 | Oc1ccc(Cl)cc1-n1nc(-c2ccccc2C(F)(F)F)nc1O |
CHEMBL13638 | N#Cc1cccc(NC(=O)NC2CCCC(NC(=O)Nc3cccc(C#N)c3)C2)c1 |
CHEMBL13639 | CCC(C)c1ccccc1OCC1=NCCN1 |
CHEMBL13733 | CC(=O)[C@@]12OC(C)(c3ccc(F)cc3)O[C@@H]1CC1C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]12C |
CHEMBL4543304 | Cc1c(C(=O)Nc2cc(F)c(F)c(Cl)c2)sc(N)c1C(N)=O |
CHEMBL3309503 | CC(=O)c1ccc(OCCCOc2ccc3c(c2)OCO3)cc1 |
CHEMBL3309506 | CN1C(=O)CCC2=C1[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)[C@H](C4)[C@]3(O)C2 |
CHEMBL13754 | COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sc(C)c(-c4ccccc4)c3c2=O)CC1 |
CHEMBL544 | COc1ccc(O)cc1 |
CHEMBL13755 | Oc1ccc(Cl)cc1-n1nc(-c2ccc(C(F)(F)F)c(Cl)c2)nc1O |
CHEMBL13756 | CCCCNC(=O)Nc1cccc(NC(=O)NCCCC)c1 |
CHEMBL13848 | CCc1c2c(nc3cnc(CN)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC |
CHEMBL13781 | CCN(CC)c1nc(NCCNC(=O)c2ccc(OC)cc2)c2ccccc2n1.O=C(O)C(=O)O |
CHEMBL13782 | CC(C)(C)N |
CHEMBL13783 | CCSC1=NS(=O)(=O)c2cc(C)cnc2N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL4543313 | FC(F)(F)[Se]CCOc1cccc(Oc2ccccc2)c1 |
CHEMBL13784 | O=[N+]([O-])c1ccc(Cn2ccnc2)cc1 |
CHEMBL13873 | CCCNC(=O)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21 |
CHEMBL13874 | CCCCNCc1ccccc1Br.Cl |
CHEMBL13875 | Cl.N#Cc1cccc(CN)c1 |
CHEMBL13711 | CCCCCNCc1cccc(Cl)c1.Cl |
CHEMBL13712 | O=C1Nc2ccccc2Cn2c1cc1ccccc12 |
CHEMBL13713 | C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC1Cc2ccccc2C1 |
CHEMBL13809 | c1ccc(-c2ccc(C3=NCCN3)cc2)cc1 |
CHEMBL13734 | CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=NC(c4ccc(C#N)cc4)CN3)C2SC1 |
CHEMBL13735 | COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sccc3c2=O)CC1 |
CHEMBL13736 | CC(C)Oc1cc2nc(C(=O)O)cn2c2ccccc12 |
CHEMBL13826 | COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)NC(C(=O)NO)C(C)C)cc3)o2)cc1 |
CHEMBL13849 | COc1ccc(-c2csc(-c3ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc3)n2)cc1 |
CHEMBL13850 | Cc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c(C)c1 |
CHEMBL13851 | CCN(C)C(=S)SNc1ccc(S(N)(=O)=O)cc1 |
CHEMBL13852 | c1ccc(C2CC2)c(OCC2=NCCN2)c1 |
CHEMBL13853 | CCNCc1cc(Cl)cc(Cl)c1.Cl |
CHEMBL13560 | C[C@@H](NCCc1ccc(OCC(=O)O)c(Cl)c1)[C@@H](O)c1ccc(O)cc1 |
CHEMBL13786 | CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O |
CHEMBL13787 | CCc1c2c(nc3cnc(C#N)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC |
CHEMBL13788 | COc1oc(=O)c2cc(NC(=O)C(C)NS(=O)(=O)c3ccc(C)cc3)ccc2c1Cl |
CHEMBL13789 | c1ccc(-c2ccccc2OCC2=NCCN2)cc1 |
CHEMBL13810 | CN1CC(C2=NCCN2)Oc2ccc(Cl)cc21 |
CHEMBL13811 | C[C@@H]1C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]2N(C)C1 |
CHEMBL13812 | CC(=O)OCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2 |
CHEMBL13501 | CCCCn1c(=O)c2cc(C(=O)O)cn2c2ccccc21 |
CHEMBL13502 | COc1cc(C)cc(OC)c1OC(=O)C(CC(=O)N1CCOCC1)N1CCOCC1 |
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