chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4286849 | COC(=O)c1ccc([C@H](C)NC(=O)N(C)C2CCN(C3CCc4cc(-c5cc(C)ncn5)ccc43)CC2)c(Cl)c1Cl |
CHEMBL4286850 | O=C(CSc1nnc2c3nncn3c3ccccc3n12)Nc1ccc(F)cc1 |
CHEMBL4286851 | CCNC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2C(C)C)cc1 |
CHEMBL4286852 | FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cncc(C(F)(F)F)n3)n2)CC1 |
CHEMBL4286931 | CC(C)CCCCN1C(=S)N(CCCC[C@H]2CNC(CCCCc3ccccc3)=N2)C[C@H]1CC(C)C |
CHEMBL4286932 | COc1cccc(C(=O)N(Cc2cccc(-c3cn4c(n3)CCC4)c2)C(C)C)c1 |
CHEMBL4286933 | COc1cc2c(N3CCN(C)CC3)nc(NCCCN3CCN(C)CC3)nc2cc1OCCCN1CCCC1 |
CHEMBL4286934 | Cc1ccnc(-c2noc(-c3ccc(F)c(F)c3)n2)c1 |
CHEMBL4286935 | C#CCCCCOc1ccc(/C=C/C(=O)c2ccccc2O)cc1 |
CHEMBL4286936 | CCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O |
CHEMBL4286937 | CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nn1 |
CHEMBL4287019 | CCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccc([N+](=O)[O-])cc2)C1=O |
CHEMBL4287020 | O=C(O)c1ccnc(-n2nccc2OC2CCc3cc(Cl)ccc32)c1 |
CHEMBL4287021 | c1ccc2c(c1)ncn2-c1ncnc2c1cnn2CCN1CCCCC1 |
CHEMBL4287022 | COc1ncc(-c2cn3c(=O)ccnc3cn2)cc1NS(=O)(=O)c1ccc(F)cc1F |
CHEMBL4287023 | Cc1ccc(C2=C[C@]34C[C@@H]5C[C@H](O[C@@]5(C)C3)[C@H]4[C@](C)(CCC(=O)Nc3c(O)ccc(C(=O)O)c3O)C2=O)cc1 |
CHEMBL4287024 | c1cc(-c2cnco2)nc(-c2ncc(-c3cc(OCCN4CCCCC4)cc(-c4cnc(-c5cccc(-c6cnco6)n5)o4)n3)o2)c1 |
CHEMBL4287104 | O=C1/C(=C/c2ccc(F)cc2)NS(=O)(=O)c2ccccc21 |
CHEMBL4287105 | CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCN1CCN(c2cccc(Cl)c2Cl)CC1 |
CHEMBL4287106 | COCCn1c(C)cnc1CC1CCN(C(=O)c2ccc([N+](=O)[O-])o2)CC1 |
CHEMBL4287107 | CC1CC(C(=O)Nc2nc3c(F)cccc3s2)CC(C)(C)C1 |
CHEMBL4287191 | COC(=O)Cc1ccc2c(C(=O)c3ccccc3)cc(C(=O)c3ccccc3)c-2cc1 |
CHEMBL4287192 | Cc1cc(Oc2nccc3occc23)ccc1-c1cncc2ncnn12 |
CHEMBL4287193 | CN(C)CC/C=C1\c2ccc(Br)cc2COc2ccccc21 |
CHEMBL4287194 | Cl.Cl.N=C(Nc1cccc(Oc2ccc(OC(=N)N)cc2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1 |
CHEMBL4287277 | COc1ccc([C@H]2[C@@H](C)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1N(C)C |
CHEMBL4287278 | O=C1c2ccccc2C(=O)c2[nH]c(-c3cccc([N+](=O)[O-])c3)nc21 |
CHEMBL4287279 | Oc1ccc(Oc2ccc(Cl)cc2)cc1 |
CHEMBL4287280 | CCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(-c2ccccc2)n1 |
CHEMBL4287355 | CCC(Nc1nc(NCCN(C)C)nc(Oc2c(F)c(F)c(F)c(F)c2F)n1)c1cccc(F)c1 |
CHEMBL4287356 | CCCCCCCC(=O)CO[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13CC(=O)[C@@](C)(CC[C@@H]21)C3 |
CHEMBL4287357 | CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1ccc(OCCN2CCOCC2)cc1 |
CHEMBL4287437 | O=C1NC(=O)/C(=C/c2cccc(OCN3C(=O)c4ccccc4C3=O)c2)S1 |
CHEMBL4287438 | CCc1ccc(C2c3[nH]c4ccccc4c3C(=O)CN2c2ncc(-c3ccc(OC)c(OC)c3)cn2)s1 |
CHEMBL4287439 | Cc1c(OCCCS(C)(=O)=O)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12 |
CHEMBL4287440 | Fc1ccc(-n2nnc3cnc(Cl)cc32)cc1 |
CHEMBL4287441 | Clc1ccc(Cn2cc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)c3ccccc32)cc1Cl |
CHEMBL4287442 | CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(F)c(-c2cccc(C(F)(F)F)c2)cc1OC |
CHEMBL4287443 | CC(=O)NCCc1c(O)cc(OC2CCC(OCc3ccc(Br)cc3)CC2)cc1-c1cccc(F)c1 |
CHEMBL4287444 | CC(C)c1nc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)c(-c3ccoc3)cnc2[nH]1 |
CHEMBL4287445 | C[C@]12CC[C@H](OC(=O)[C@H](Cc3ccccc3)n3[se]c4cc(C(F)(F)F)ccc4c3=O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O |
CHEMBL4287446 | Cc1ccc(NC(=S)N/N=C/c2ccccc2[N+](=O)[O-])cc1 |
CHEMBL4287447 | CCn1c(=O)c(C)nc2cc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccc(F)cc3)ccc21 |
CHEMBL4287448 | C=C1CC[C@@H](Br)C(C)(C)[C@H]1CC[C@]1(C)[C@@H](Br)CC/C(=C\I)[C@H]1Cc1cc(Br)ccc1O |
CHEMBL4287523 | Cc1ccsc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C)CC(=O)N12 |
CHEMBL4287524 | O=C(Nc1ccc(F)cc1)c1sccc1Nc1cccc2c1OCO2 |
CHEMBL4287525 | C[C@@H](Nc1nc(N[C@H](C)C2CCC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CCC1 |
CHEMBL4287526 | O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)NCCO)ccc21 |
CHEMBL4287611 | CCC(=O)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O |
CHEMBL4287612 | CCc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc2cc(C(=O)c3ccc(F)cc3)oc12 |
CHEMBL4287613 | CN(C)CCCc1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1 |
CHEMBL4287614 | CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1 |
CHEMBL4287615 | CC(=O)c1ccc(-c2noc(-c3ccc(F)c(F)c3)n2)cc1 |
CHEMBL4287616 | CC(C)(C)OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5cccnc5)cc4)ccc3O2)CC1 |
CHEMBL4287617 | C=C1CCC2[C@@](C)(C(=O)OCc3ccc(CBr)cc3)CCC[C@]2(C)[C@H]1CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1 |
CHEMBL4287618 | CCCN1C(=O)C2Cc3c(n(Cc4ccc(C(=O)NO)cc4)c4ccccc34)CN2C1=O |
CHEMBL4287706 | Cc1nc2ccccc2c(-c2cccs2)c1C(OC(C)(C)C)C(=O)O |
CHEMBL4287707 | CCCCOc1ccc(/C=C/C(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)COC4=O)cc2)cc1 |
CHEMBL4287708 | CC(C)CC1C2=C(Oc3c(C(=O)C(C)C)c(O)cc(O)c31)C(C)(C)C(=O)C(C)(C)C2=O |
CHEMBL4287709 | c1ccc(COc2cccc(CN[C@H]3C[C@@H]3c3ccccc3)c2)cc1 |
CHEMBL4287710 | CCCCCCCCCCCCCNCC(=O)N(CCCN)CC(=O)N(CC(N)=O)Cc1cccs1 |
CHEMBL4287792 | COc1cc(Nc2c(N)oc3cnccc23)cc(OC)c1 |
CHEMBL4287793 | CC(=O)/N=C1\C=C[C@]23C[C@H]4C[C@H](O[C@@]4(C)C2)[C@H]3[C@]1(C)CCC(=O)Nc1c(O)ccc(C(=O)O)c1O |
CHEMBL4287794 | CCCc1cc(O)n(-c2cc(C(=O)O)ccn2)n1 |
CHEMBL4287795 | FC1(F)CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3nccc(C(F)(F)F)n3)n2)C1 |
CHEMBL4287796 | COc1ccc(C(=O)O[C@@H]2C(C)=C[C@@H]3C(=O)[C@]4(C=C(C)[C@H](O)[C@@]24O)[C@H](C)C[C@@H]2[C@H]3C2(C)C)cc1 |
CHEMBL4287797 | Cc1cc(OCc2ccccc2)n(-c2cc(C(=O)O)ccn2)n1 |
CHEMBL4287798 | Cc1nc(C)c(COC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)CO)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)nc1C |
CHEMBL4287872 | CCn1cc(C(CC)(CC)c2ccc(OCC(O)CO)c(C)c2)cc1C(=O)NCC(C)(C)C |
CHEMBL4287873 | CCCCCCCCc1ccc(C(=O)[C@H]2C[C@H](CO)CN2)cc1.Cl |
CHEMBL4287874 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc(F)cc2)cc1 |
CHEMBL4287875 | COC(=O)[C@]12[C@@H]3[C@H]4OC(=O)[C@]3(C)CC3=C(C)C5=C(C[C@@H](O[C@]1(O)[C@H](C)O4)[C@@]32C)C(C)(C)OC(=O)C5 |
CHEMBL4287876 | COC1=C(OC)C(=O)[C@]23COc4c5c(cc(c42)[C@H](OC(C)=O)[C@H](C)[C@H](C)CC3=C1)OCO5 |
CHEMBL4287959 | COc1cc(C(=O)c2c[nH]c3c(-c4ccoc4)cccc23)cc(OC)c1OC |
CHEMBL4287960 | C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCN4CCN(C)CC4)cc3C)ncc2Cl)c1 |
CHEMBL4287961 | CS(=O)(=O)C1(c2cc(C3=CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CC1 |
CHEMBL4287962 | COc1ccc(NC(=O)c2coc3ccc(/C=C/C(=O)O)cc3c2=O)cc1 |
CHEMBL4287963 | CC(C)(C)OP(=O)(OC(C)(C)C)C(c1c[nH]c2ccc(F)cc12)c1c[nH]c2ccc(F)cc12 |
CHEMBL4288037 | Nc1cc(C(F)F)c(-c2nc(N3CCOCC3)cc(N3CCOCC3)n2)cn1 |
CHEMBL4288038 | CC(=O)c1ccc(OCc2ccccn2)c(-c2cccc(C)c2)c1 |
CHEMBL4288039 | CCCCCc1ccc(C(=O)Nc2ccc3nc(N)n(CCCC)c3c2)cc1.Cl |
CHEMBL4288040 | CC1(C)NC(=O)N(CC(O)CN2CCN(c3ccccc3C#N)CC2)C1=O |
CHEMBL4288041 | CCOC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccn5)cc4)ccc3O2)CC1 |
CHEMBL4288042 | Cc1ccc(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)c(O)c1 |
CHEMBL4288043 | CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)N1CCC[C@@H]1c1cncc(Cc2ccccc2)n1 |
CHEMBL4288045 | COCCc1cc2cc(C(=O)Nc3cc(C(=O)N[C@H](CCN)c4ccccc4)ccc3Cl)c(=O)[nH]c2cc1OC |
CHEMBL4288127 | COc1ccc(CN2CCN(C(=O)c3ccc4n[se]nc4c3)CC2)cc1 |
CHEMBL4288128 | O=P([O-])([O-])C(c1ccc2cc(O)ccc2c1)P(=O)([O-])[O-].[Li+].[Li+].[Li+].[Li+] |
CHEMBL4288129 | CNC1CCN(c2ncnc3c2cnn3CCN2CCCCC2)C1 |
CHEMBL4288130 | CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(C(=O)C4COC4)CC3)n2c1 |
CHEMBL4288131 | CN(C)CCOc1cc(-c2cnc(-c3cccc(-c4cnco4)n3)o2)nc(-c2cnc(-c3cccc(-c4cnco4)n3)o2)c1 |
CHEMBL4288211 | O=[N+]([O-])c1ccc(CN2CCc3c([nH]c4ccccc34)C2c2ccccc2)cc1 |
CHEMBL4288212 | C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@@H]2OCCCn1cc(CN2C(=O)S/C(=C\c3ccccc3)C2=O)nn1 |
CHEMBL4288213 | CCC[C@H](C)Nc1ncc2c(-c3cccc(CN4CCN(C)CC4)c3)cn([C@H]3CC[C@H](O)CC3)c2n1 |
CHEMBL4288214 | Cn1cc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)cn1 |
CHEMBL4288215 | O=c1c2cnn(-c3ccc(Cl)cc3)c2ncn1Cc1cn(-c2ccccc2)nn1 |
CHEMBL4288216 | Cc1cccc2nc(N/N=C\c3ccc(F)cc3F)sc12 |
CHEMBL4288300 | COc1cccc(Nc2cc(Nc3cc(OC)ccc3OC)ncn2)c1 |
CHEMBL4288301 | Cc1c(C(=O)/C=C/c2ccc(Cl)cc2)cc2cccn2c1C(=O)c1ccccc1 |
CHEMBL4288302 | CC(C)(C)c1ccc(CS(=O)(=O)/C=C/c2ccc(C(=O)OC3CC(C)(C)N([O])C(C)(C)C3)cc2)cc1 |
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