chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4284592 | CNc1cnc2[nH]ccc2c1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COC[C@@H](C)N21 |
CHEMBL4284677 | CC(C)(C)NC(=O)CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1ccccc1 |
CHEMBL4284678 | CC(=O)Oc1ccccc1C(=O)Oc1ccccc1/C=C/C(=O)c1ccc([N+](=O)[O-])cc1 |
CHEMBL4284679 | C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OCC(C)C)[C@@H]2[C@H]1OCC(C)C |
CHEMBL4284680 | Cc1c(COc2ccc(F)c(C(N)=O)c2F)noc1-c1ccc(C(C)(C)C)cc1 |
CHEMBL4284681 | O=C(/C=C/c1ccc(OCCCCc2cn(CCOCCOCCOc3ccc(-c4cc(=O)c5cc(F)ccc5o4)cc3)nn2)cc1)c1ccc(F)cc1O |
CHEMBL4284682 | N[C@@H](Cc1nnc[nH]1)C(=O)O |
CHEMBL4284769 | O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1ccccc1O |
CHEMBL4284770 | C[S+]([O-])/C=C/CCNC(=S)SCc1ccccc1 |
CHEMBL4284771 | O=C(c1ccc(-c2cccc(O)c2)s1)c1cc(F)c(F)c(O)c1F |
CHEMBL4284772 | CC(C)C[C@H](NC(=O)[C@@H]1COCC=CCc2cc(ccc2O)C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCCN)C(=O)N1)C(=O)O |
CHEMBL4284773 | Cc1ccccc1-c1c(C(OC(C)(C)C)C(=O)O)c(C)nc2ccccc12 |
CHEMBL4284863 | O=C(O)c1ccnc(-n2nc(C3CCCC3)cc2O)c1 |
CHEMBL4284864 | CCCSc1nc(N2CCN(CC)CC2)c2nc(Nc3ccccc3)sc2n1 |
CHEMBL4284865 | N#CCCN(Cc1cccs1)S(=O)(=O)c1ccc(N)cc1 |
CHEMBL4284866 | CCOc1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cn2c1=O |
CHEMBL4284943 | COc1ccc(C(=O)c2cn(CC3CCOCC3)c3ccc(O)cc23)cc1 |
CHEMBL4284944 | CC(C)N(CCCNC(=O)Nc1cccc(C(F)(F)F)c1)C[C@H]1O[C@@H](n2cnc3c(NCc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O |
CHEMBL4284945 | CCOc1ccc(N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)cc1 |
CHEMBL4284946 | O=C1c2ccccc2C(=O)N1CCc1cn(CCOCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)nn1 |
CHEMBL4284947 | COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(C(C)C)CC3)c2cc1OC |
CHEMBL4285022 | O=C1Nc2cc(Cl)ccc2/C1=C/c1[nH]nc2c1Cc1ccccc1-2 |
CHEMBL4285023 | Cc1ccc(NC(=S)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc1 |
CHEMBL4285024 | FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-n3cc(Cl)cn3)n2)CC1 |
CHEMBL4285025 | CCN(C)Cc1nc2c(N)nc3cc(-c4cc[nH]n4)ccc3c2[nH]1 |
CHEMBL4285108 | O=C(c1c(-c2ccc(Cl)cc2)nc2ccc(-c3ccccc3)cn12)N1CCOCC1 |
CHEMBL4285109 | COc1cccc(C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)c1 |
CHEMBL4285110 | FC1(F)CC2(CC(Nc3nc(NC4CC5(C4)CC(F)(F)C5)nc(-c4cccc(Cl)n4)n3)C2)C1 |
CHEMBL4285111 | O=C(NS(=O)(=O)c1c(-c2ccccc2)noc1-c1ccccc1)c1cccs1 |
CHEMBL4285194 | O=C1[C@H]2C(c3ccccc3)=NN(c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 |
CHEMBL4285195 | COc1ccc2c3c1C(=O)[C@H](O)C(C)(C)N3C(=O)[C@@]21C[C@]2([N+](=O)[O-])CN3C[C@@H]4O[C@@H]4[C@@H]3C[C@H]2C1(C)C |
CHEMBL4285196 | C=CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1 |
CHEMBL4285197 | CCNc1cc(-c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C)ccn1 |
CHEMBL4285198 | O=c1cc(-c2ccc(OCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)cc2)oc2ccccc12 |
CHEMBL4285199 | CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3sccc3C)N2C1=O |
CHEMBL4285280 | Cc1nc(Nc2cncc3ccccc23)c(C)c(C)c1O |
CHEMBL4285281 | COc1cc2c3c(c1OC)-c1ccccc1[C@@H](O)[C@@H]3NCC2 |
CHEMBL4285282 | CCOC(=O)c1c(-c2ccccc2F)[nH]c2c1cc(O)c1ccccc12 |
CHEMBL4285283 | Cc1cccc(Nc2ncnc3oc(C)c(C(=O)NCCN4CCOCC4)c23)c1 |
CHEMBL4285355 | N#Cc1ccc(-c2cccc3c(Nc4ccc(F)c(Cl)c4)c(N)sc23)cc1 |
CHEMBL4285356 | Cc1ccc2c(c1)C(=NNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)N2 |
CHEMBL4285357 | Cc1noc(C)c1-c1ccc2nc(N3CCCN(CCN(C)C)CC3)nc(NCc3cccc(Cl)c3)c2c1 |
CHEMBL4285358 | COc1ccc2c(c1)c(C1CC(c3ccc(Cl)cc3)=NN1C(=O)c1ccc(OC)nc1)cn2C |
CHEMBL4285359 | CCn1ccc2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc21 |
CHEMBL4285445 | CCC(=O)N[C@@H](CSC)C(=O)Nc1ccccc1 |
CHEMBL4285446 | COC(=O)c1cn(C/C=C(/C)CCC=C(C)C)nn1 |
CHEMBL4285447 | COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccc(F)cc4)CC3)c2cc1OC |
CHEMBL4285448 | CC(C)c1nc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)ccnc2[nH]1 |
CHEMBL4285449 | Cc1c(C(=O)N/N=C/c2c(-c3ccccc3)n[nH]c2Cl)nnn1-c1ccc([N+](=O)[O-])cc1 |
CHEMBL4285450 | OC(CNCCCCc1ccccc1)c1ccc(Br)cc1 |
CHEMBL4285534 | COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccc(-c3ccccc3)cc2)nn1 |
CHEMBL4285535 | CCCC[C@H](NC(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |
CHEMBL4285536 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(C)(C)O)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F |
CHEMBL4285537 | CC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)n2)c1 |
CHEMBL4285538 | CC(C)=CC[C@@H](OC(=O)CCCC[C@@H]1CCSC(c2cccc(Cl)c2Cl)S1)C1=CC(=O)c2c(O)ccc(O)c2C1=O |
CHEMBL4285539 | COc1ccccc1CCn1nnc2c1CCN(c1ccccc1)C2 |
CHEMBL4285612 | CCC(=O)N[C@@H](CSC)C(=O)OC(C)(C)C |
CHEMBL4285613 | O=C(O)Cc1cccc(NC(=O)c2ccc(NC(=S)Nc3ccc(C(=O)Nc4cccc(CC(=O)O)c4)cc3F)c(F)c2)c1 |
CHEMBL4285614 | CC(=O)Oc1cc(C)c(C=O)c(O)c1C/C=C(\C)CCC=C(C)C |
CHEMBL4285615 | O=C(NOCC1CC1)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1 |
CHEMBL4285616 | CCCCCCCCCCCCNc1ncnc2c1ncn2[C@@H](CC(=O)OCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1 |
CHEMBL4285617 | Nc1cccc2c1ncn2[C@@H]1C(F)=C(CO)[C@@H](O)[C@H]1O |
CHEMBL4285618 | CCC(Oc1ccc(C)cc1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)o1 |
CHEMBL4285696 | Cc1ccc([C@@H]2C[C@H](c3c[nH]c4ccccc34)N(c3ccccc3)O2)cc1 |
CHEMBL4285697 | CCn1c(C(=O)NCC(C)(C)C)ccc1C(CC)(CC)c1ccc(OCC(O)CO)c(C)c1 |
CHEMBL4285698 | FC(F)(F)c1ccc(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)cc1 |
CHEMBL4285778 | C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(O[Si](C)(C)C(C)(C)C)c1 |
CHEMBL4285779 | COc1ccc2c(=O)cc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)oc2c1 |
CHEMBL4285780 | O=C(c1ccccc1Cl)c1sccc1-c1ccc2c(c1)OCO2 |
CHEMBL4285781 | CC1CC(=O)N2CCCc3cc(C(=O)CCCN4CCC(c5noc6cc(F)ccc56)CC4)cc1c32 |
CHEMBL4285782 | O=C(CS)NCCCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O |
CHEMBL4285783 | C[C@@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)c(O)c1)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F |
CHEMBL4285870 | C=C1C[C@H]2C3=C(OC(C)(C)[C@@H]2CC1OO)C(=O)C(CCCCC)=CC3=O |
CHEMBL4285871 | Clc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)cc1 |
CHEMBL4285872 | O=c1c[n+]([O-])ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
CHEMBL4285873 | CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O... |
CHEMBL4285874 | Nc1oc2c(I)nccc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4285959 | COC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1)OC(C)(C)C(=O)N2 |
CHEMBL4285960 | N#Cc1cnn(-c2ccccc2)c1NC(=O)c1cc2ccccc2oc1=O |
CHEMBL4285961 | CS(=O)(=O)NC[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1 |
CHEMBL4285962 | NNC(=O)N1N=C(c2ccco2)CC1(O)C(F)(F)F |
CHEMBL4285963 | COc1cc(C)c(Cc2cc3c(s2)CCN(C(=O)c2nccs2)C3)cc1[C@@H]1O[C@H](CO)[C@@H](F)[C@H](O)[C@H]1O |
CHEMBL4286035 | CC1=C(C(=O)OCc2ccccn2)C(c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 |
CHEMBL4286036 | COc1ccc(CCNC(=O)C(=O)Nc2cccc(Cl)c2)cc1 |
CHEMBL4286037 | O=C(N1CCN(c2ncnc3[nH]ncc23)CC1)C1(c2ccc(Cl)cc2)CCNCC1 |
CHEMBL4286038 | CC(=O)Oc1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=O)c1ccccc1 |
CHEMBL4286119 | CN(C)Cc1cn(Cc2ccccc2)c2ccc(Cl)cc12 |
CHEMBL4286120 | N#Cc1ccc(N2CCN(C(=S)SCc3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1 |
CHEMBL4286121 | CCc1cn2c(NS(C)(=O)=O)nnc2cc1OCC12CC3CC(CC(C3)C1)C2 |
CHEMBL4286122 | O=C(Nc1ccc(S(=O)(=O)Oc2ccccc2I)cc1)NC1CC1 |
CHEMBL4286206 | O=C1Nc2ccccc2/C1=N/c1ccccc1Br |
CHEMBL4286207 | CC(CO)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCNC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL4286208 | Cc1noc(C)c1-c1ccc2nc(-c3cnn(CCO)c3)nc(NCc3cccc(Cl)c3)c2c1 |
CHEMBL4286209 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)C(Cl)Cl)C(C)(C)CCC1 |
CHEMBL4286210 | C=C(CNCCOC)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCCCC2)c1.O=C(O)C(F)(F)F |
CHEMBL4286211 | O=c1cc(OCc2ccccc2)c2cc(C(c3ccc(Cl)cc3)n3ccnc3)ccc2[nH]1 |
CHEMBL4286297 | OCc1cc2c3ccccc3n(Cc3ccc(Br)cc3)c2c(-c2c[nH]c3ccccc23)n1 |
CHEMBL4286298 | CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)C=C(C)C)C(C)=C1C2(C)C |
CHEMBL4286299 | CC(C)(C)C(=O)OCn1nnc(-c2ccnc(-c3cn(Cc4ccccc4Cl)cn3)c2)n1 |
CHEMBL4286300 | COc1ccc(-c2nn(Cc3ccc(NC(=O)OCCCCN(C)C)cc3)c(=O)c3ccccc23)cc1 |
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