chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4292210 | O=C1/C(=C/c2ccc3c(ccn3Cc3ccc(OCc4ccccc4)cc3)c2)CC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34 |
CHEMBL4292211 | O=C1C(O)=C(I)C(=O)c2ccccc21 |
CHEMBL4292306 | NC(=O)c1c(F)ccc(OCc2cc(-c3ccc4c(c3)OCO4)no2)c1F |
CHEMBL4292307 | CCN(C)S(=O)(=O)N1CCN(C[C@@]2(O)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)CC1 |
CHEMBL4292308 | O=C(N/N=C1/c2cccnc2-n2cccc21)c1cccs1 |
CHEMBL4292309 | CCCCCCCCOC[C@H]1O[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](N)[C@@H]1O |
CHEMBL4292310 | CCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)O |
CHEMBL4292311 | N#C/C(=C\c1cccc2ncccc12)c1c[nH]c2ccccc12 |
CHEMBL4292313 | COc1cc([C@@H]2c3cc4c(cc3[C@H](NC(=O)c3cn(Cc5ccc(C(F)(F)F)cc5)nn3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC |
CHEMBL4292391 | O=C(O)c1ccc(/C=C/S(=O)(=O)Cc2ccc(C(F)(F)F)cc2)cc1 |
CHEMBL4292392 | Nc1cc(C(F)F)c(-c2nc(N3C4COCC3C4)nc(N3C4COCC3C4)n2)cn1 |
CHEMBL4292393 | COc1nc(NNC(=O)c2ccncc2)nc(OC(=O)C(N)C(C)C)n1 |
CHEMBL4292394 | Cn1c(=O)[nH]c2ccc(S(=O)(=O)NC3(C)CC3)cc2c1=O |
CHEMBL4292395 | Cc1ccc(NC(=O)COC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cc1 |
CHEMBL4292480 | COc1ccc(CCNC(=O)NC(=O)c2ccc(C(=O)N3CCCCC3)cc2)cc1 |
CHEMBL4292481 | COc1ccc(S(=O)(=O)NCCCCC(=O)O)c2ccccc12 |
CHEMBL4292482 | CC1CN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(=O)(=O)C1 |
CHEMBL4292483 | COc1ccc2[nH]c(=O)c(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)cc2c1 |
CHEMBL4292561 | Cc1nc(C)c(C(=O)Nc2ccc(N3CCCCC3)cc2)s1 |
CHEMBL4292562 | CCOC(=O)c1ccc(CN2CCN(c3ncc(C(=O)OCC)c(Oc4c(C)cc(-c5ccc(C#N)cc5)cc4C)n3)CC2)cc1 |
CHEMBL4292563 | O=C(O)c1cnn(-c2ccc(F)cc2)c1NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O |
CHEMBL4292564 | COc1cc(-c2nc(/C=C/C(=O)c3ccc(O)cc3)cc3c2[nH]c2ccccc23)cc(OC)c1OC |
CHEMBL4292565 | CC(=O)OC[C@]1(C)C[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@](C)([C@@H](O)CO)C=C3CC[C@@H]21 |
CHEMBL4292650 | COC(=O)C[C@@]1(C(=O)O)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12 |
CHEMBL4292651 | CC(C)C[C@H](NC(=O)[C@@H]1COCC=CCOC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O |
CHEMBL4292652 | COc1ccccc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1 |
CHEMBL4292653 | CCC/C=C/C=C/C=C\C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@H]3C(=O)C(C)=C[C@H]32)[C@@H]2C(C)(C)[C@]12OC(=O)C(C)C |
CHEMBL4292654 | COc1cc([C@@H]2c3cc4c(cc3[C@@H](c3nc5cc(C)ccc5o3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O |
CHEMBL4292655 | O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCCN1CCN(c2cccc3sccc23)CC1 |
CHEMBL4292656 | Cc1csc(NC(=O)c2ccc(CNc3ccccc3)cc2)n1 |
CHEMBL4292657 | C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(CO)c2)n1)C1CC1 |
CHEMBL4292734 | Clc1ccc(-c2nc3ccc(C4CCOCC4)cn3c2CN2CCOCC2)cc1 |
CHEMBL4292735 | Nc1cc(-c2cccc(C(F)(F)F)c2)c(C(=O)c2cccc(Cl)c2Cl)s1 |
CHEMBL4292736 | Clc1ccc(-c2nc3ccc(Cc4ccccc4)cn3c2CN2CCOCC2)cc1 |
CHEMBL4292737 | CC(=O)c1ccc(S(=O)(=O)N(CCC#N)Cc2cccs2)cc1 |
CHEMBL4292812 | Nc1oc2c(-c3cc(Cl)cc(Cl)c3)nccc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4292813 | CN(C)c1ccc(CN[C@H]2C[C@@H]2c2ccccc2)cc1 |
CHEMBL4292814 | O=C(NCc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(Cl)ccc1O |
CHEMBL4292815 | Cc1cc(=O)oc2cc(Oc3nc(-c4ccccc4)cn4c(-c5ccccc5)cnc34)ccc12 |
CHEMBL4292817 | CCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(O)c2n1)c1ccc(OCCN2CCOCC2)cc1 |
CHEMBL4292891 | Cc1sc(C2CCCN2C(=O)CN(C)CC(=O)O)cc1C(=O)Nc1ncc(F)s1.Cl |
CHEMBL4292892 | C[C@@H](Nc1nc(N[C@H]2CCC[C@H]2O)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1 |
CHEMBL4292893 | CC(C)N1CCCN(CC(C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O |
CHEMBL4292894 | CO/N=C(\c1ccccc1)n1c(C)cc(=O)[nH]c1=O |
CHEMBL4292895 | Cc1n[nH]c2c1C(c1ccc(N(C)C)cc1)C(C(=O)NNc1cc([N+](=O)[O-])ccc1[N+](=O)[O-])=C(N)N2 |
CHEMBL4292978 | CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](O)[C@H]1NP(C)(=O)[O-].[Na+] |
CHEMBL4292979 | COc1ccc(Cn2nnc3c(C(N)=O)ncn3c2=O)cc1 |
CHEMBL4292980 | C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(Cl)Cl)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C |
CHEMBL4292981 | COCC(C)(C)[C@@H](O)C(=O)NCCC(=O)O |
CHEMBL4292982 | O=c1cc(Sc2ccc(-c3ccc(O)cc3)cc2)[nH]c(=O)n1O |
CHEMBL4292983 | Cc1c(OCC(O)CO)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12 |
CHEMBL4292984 | O=C1Nc2ccccc2/C1=C\C(=O)c1cccc(Cl)c1 |
CHEMBL4293069 | COc1nc(N2CCCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1 |
CHEMBL4293070 | O=C(O)CCCC(=O)Nc1cc(Nc2ccccc2Br)ncn1 |
CHEMBL4293071 | C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(CNC(=O)c3ccccc3)nn1)=C\CC[C@@]1(C)O[C@@H]21 |
CHEMBL4293072 | COc1cc(C(=O)c2ccc3[nH]cc(-c4nc5cc(Cl)c(F)cc5[nH]4)c3c2)cc(OC)c1OC |
CHEMBL4293073 | Cc1ccc(O)c(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)cc2)c1 |
CHEMBL4293074 | CC(C)N/C(=C1/N=CN(C(C)C)C1=O)c1cc2cccnc2[nH]1 |
CHEMBL4293160 | CS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2cc(F)ccc21 |
CHEMBL4293161 | CN(C)[C@H]1CC[C@H](Nc2ncnn3ccc([C@H]4CC[C@@H](C(N)=O)CC4)c23)CC1 |
CHEMBL4293162 | N#CCCN1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1 |
CHEMBL4293163 | NS(=O)(=O)c1ccc(-c2conc2-c2ccccc2)cc1 |
CHEMBL4293164 | C[C@]12C[C@@]34C=C/C(=N\C(=O)c5ccc(O)cc5)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2 |
CHEMBL4293240 | Clc1ccc(-c2nc3ccc(-c4ncon4)cn3c2CN2CCn3ncnc3C2)c(Cl)c1 |
CHEMBL4293241 | CO[C@@H]1/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O[C@H](C)CCC[C@@H]1O |
CHEMBL4293242 | CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C(/C)c1noc(=O)[nH]1 |
CHEMBL4293243 | O=C(N/N=C/c1ccc(F)cc1)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1 |
CHEMBL4293244 | Cc1cc(C#Cc2cccnc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12 |
CHEMBL4293245 | Cc1cc2nc(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(C)c(C)cc6o5)cc4)cc3)oc2cc1C |
CHEMBL4293246 | CNC(=S)N/N=C/c1ccc(C(F)(F)F)cc1 |
CHEMBL4293329 | COc1ccc2c(c1)c(C1CC(c3ccccc3)=NN1C(=O)c1ccc(OC)nc1)cn2C |
CHEMBL4293330 | Cc1ccc(Nc2c(N)oc3cnccc23)c(C)c1 |
CHEMBL4293331 | CC[C@H](NC(=O)N(C)C1CCN(C2CCc3cc(-c4cc(C)ncn4)ccc32)CC1)c1ccc(C#CC2CC2)c(Cl)c1Cl |
CHEMBL4293332 | Clc1cc(-c2nn[nH]n2)ccc1-c1ccc(-n2cnnn2)cc1 |
CHEMBL4293333 | COc1cc(-c2cc(=O)c3ccc(OCCCCn4c(C(F)(F)F)nc5ccccc54)cc3o2)cc(OC)c1OC |
CHEMBL4293334 | COc1cc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1 |
CHEMBL4293335 | C#CCCCOc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1 |
CHEMBL4293336 | CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC/C=C/CNC(=N)N)C(C)C |
CHEMBL4293408 | CC1(C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)CCCCC1 |
CHEMBL4293409 | CC(C)=CCC/C(C)=C/C[C@@]12OC(C)(C)[C@H](Cl)C=C1C(=O)c1c(O)cc(O)cc1C2=O |
CHEMBL4293410 | CCCCc1nc(C2CC2)c(CC(=S)N2CCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 |
CHEMBL4293411 | COC1CCCc2nc(Nc3ccc(Oc4ccc(F)cc4)cc3)sc21 |
CHEMBL4293412 | CC(C)C[C@@H](C(=O)O)n1cc2c3c(c(-c4ccccc4)ccc3c1=O)C(=O)C(O)=C2 |
CHEMBL4293502 | Cc1sc(-c2ccccc2C(=O)NCCO)cc1C(=O)Nc1nc2c(s1)CCC2 |
CHEMBL4293503 | Cc1ccc(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1 |
CHEMBL4293504 | CCNC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12 |
CHEMBL4293505 | CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(c2ncc(-c3ccc(Cl)cc3)[nH]2)CC1=O |
CHEMBL4293506 | O=C([O-])CCN(CCC(=O)[O-])c1ccc(/C=C2\CC/C(=C\c3ccc(N(CCC(=O)[O-])CCC(=O)[O-])cc3)C2=O)cc1.[Na+].[Na+].[Na+].[Na+] |
CHEMBL4293507 | CN(c1ccccc1)c1c(N)sc2ccccc12.Cl |
CHEMBL4293508 | Oc1cc2ccc1-c1c(ccc(CN3CCN(Cc4ccccc4)CC3)c1O)CCc1ccc(cc1)Oc1cc(cc(CN3CCN(Cc4ccccc4)CC3)c1O)CC2 |
CHEMBL4293588 | C=C(Cn1cnc(-c2cc(OC)cc(C(F)(F)F)c2)n1)C(=O)OC(C)C |
CHEMBL4293589 | CC(=O)NCCc1ccc(OC2CCC(OCc3ccc(Br)cc3)CC2)cc1-c1cccc(F)c1 |
CHEMBL4293590 | CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6nc(C)nc6C)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O |
CHEMBL4293591 | CC(=O)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn23)CC1 |
CHEMBL4293592 | CC[C@H](C)[C@@H]1NC(=O)C2=CC3=C4CCCC4=C4C=C(S[C@]4(C)[C@@]3(C)S2)C(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN)NC1=O |
CHEMBL4293674 | CC1=C(I)C(C)=[N+]2C1=C(c1ccncc1)c1c(C)c(I)c(C)n1[B-]2(F)F |
CHEMBL4293675 | Cn1ccc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(Br)cc5F)c4=O)cc3F)ccnc21 |
CHEMBL4293676 | CN(Cc1ccc(COC(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)cn1)Cc1no[n+]([O-])c1C(N)=O.Cl.Cl.Cl |
CHEMBL4293677 | NS(=O)(=O)c1ccc(-c2ncc(-c3ccccc3)[se]2)cc1 |
CHEMBL4293678 | Cl.Cn1c(C(=O)OCCc2ccccc2)nc2cccc(OC3CCNCC3)c21 |
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