chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL1163273 | COc1cccc(/C=C2\SC(=O)N(CC(=O)C(F)(F)F)C2=O)c1 |
CHEMBL3309499 | Cc1cc(OCCCOc2ccc3c(c2)OCO3)on1 |
CHEMBL9442 | COc1ccccc1Sc1ccc(NC2=NCCN2)cc1 |
CHEMBL9443 | COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1C |
CHEMBL9444 | O=C(NCCN(c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1 |
CHEMBL9445 | CO[C@H]1CC[C@H](OO)[C@@H](C)O1 |
CHEMBL9447 | CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccc(I)cc1 |
CHEMBL9179 | O=C1/C(=C\c2ccncc2)C(c2ccccc2)c2ccccc21 |
CHEMBL1163267 | CC(=O)N[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)[C@H]2O)C[C@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](OCC[Si](C)(C)C)[C@H](O)[C@H]3O)[C@@H]2O)(C(=O)O)O[C@@H]1[C@H](O)[C@H](O)CO |
CHEMBL9379 | O=C(NCC=C(c1ccccc1)c1ccccc1)c1cccc2ccccc12 |
CHEMBL9380 | CN(C)Cc1ccc(CSCCNc2n[s+]([O-])nc2N)s1 |
CHEMBL9463 | CN(C(=O)[C@H](Cc1ccc(C(N)NN)cc1)NS(=O)(=O)c1ccc2c(c1)CCCC2)C1CCCC1 |
CHEMBL9464 | O=C1C[C@@H](c2ccc(O)cc2)Oc2c1c(O)cc1oc3cc(O)c(O)cc3c21 |
CHEMBL4553665 | NC(=O)CC1C(=O)NCCN1CCCc1ccccc1 |
CHEMBL4553666 | Cc1cc(C)nc(NS(=O)(=O)c2cccc(NC(=O)NC(=O)c3ccc(Cl)cc3Cl)c2)n1 |
CHEMBL4553667 | CC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)n2cc(CCc3ccccc3)nn2)nn1.Cl.Cl |
CHEMBL4553668 | O=c1c(Cl)c(Cl)cnn1Cc1nc2cc(Cl)ccc2n1Cc1ccccc1 |
CHEMBL4553669 | O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnnc2ccccc12 |
CHEMBL4553670 | C=C(Br)C(=O)N1CCN(C(=O)CCSc2ccc3ccccc3c2)CC1 |
CHEMBL4553671 | NC(=O)NCc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1 |
CHEMBL9134 | COc1cc([C@@H]2c3cc4c(cc3N(N)[C@H]3COC(=O)N32)OCO4)cc(OC)c1OC |
CHEMBL9136 | CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C |
CHEMBL9138 | NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NCc1ccc2ccccc2c1 |
CHEMBL9139 | CCCN(CCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 |
CHEMBL3309415 | COC(=O)[C@H](Cc1ccccc1)NC(=O)CSC1=CC(=O)c2cccc(OC)c2C1=O |
CHEMBL9483 | CCCCCCc1cc(C)c2ccccc2n1 |
CHEMBL4553683 | CSCC1CCCN1C(=O)c1ccc(CN)cc1 |
CHEMBL4553684 | CS(=O)(=O)CCN1CCC(C(N)=O)CC1 |
CHEMBL4553685 | CCC/C=C\C(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C |
CHEMBL4553686 | C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)=C\CC[C@@]1(C)O[C@@H]21 |
CHEMBL4553687 | O=C(OC1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1)c1cccc(C(F)(F)F)c1 |
CHEMBL4553688 | COC(=O)N1CCc2nc(NC(C)C)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2C1.O=C(O)C(F)(F)F |
CHEMBL4553689 | CC1=C\[C@@H](O)C[C@H](F)Cc2nc(co2)C(=O)N2CCC[C@@H]2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1 |
CHEMBL4553690 | CCN(CC)CCOc1ccc2c(=O)c3ccc(F)cc3[nH]c2c1 |
CHEMBL9484 | CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1 |
CHEMBL9154 | O=C(c1ccccc1Cl)c1ccc2n1CCC2C(=O)O |
CHEMBL9157 | COc1ccc(C2=C(C)C(=O)NC2)cc1OC |
CHEMBL9181 | O=C(NCC=C(c1ccccc1)c1ccccc1)c1ccnc2ccccc12 |
CHEMBL9183 | COCCOCCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 |
CHEMBL9184 | CC(=O)/C=C/c1ccc(O)cc1 |
CHEMBL9185 | c1cc(N2CCCN(c3ccc(C4=NCCN4)cc3)CC2)ccc1C1=NCCN1 |
CHEMBL9275 | CC12NC(Cc3ccccc31)C1CCCCC12 |
CHEMBL9277 | O=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](OCc4ccccc4-c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccc(F)cc3)cc2)S1 |
CHEMBL9465 | Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(N)c2)c1 |
CHEMBL9466 | CCOc1cccc(C(=O)c2ccc3n2CCC3C(=O)O)c1 |
CHEMBL9467 | CCc1ccccc1N1CCNCC1 |
CHEMBL9203 | CC(C)Oc1cccc(-n2c(NNC(=O)Nc3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)c1 |
CHEMBL9228 | CCCCN(CCCC)CC(=O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 |
CHEMBL9159 | CCOC(=O)c1cc2c3cc([N+](=O)[O-])c(Cl)cc3nc(O)n2n1 |
CHEMBL9250 | O=C1c2ccccc2CCCN1CCN1CCC(n2c(=O)oc3cc(F)ccc32)CC1 |
CHEMBL9252 | NS(=O)(=O)c1ccccc1-c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 |
CHEMBL9253 | CCOC(=O)c1cc2n(n1)C(C(=O)O)Nc1cc(Cl)ccc1-2 |
CHEMBL9254 | Cc1cc(C)c(C)c(N2C(=O)c3ccccc3C2=O)c1 |
CHEMBL3309500 | CCOc1nc2ccc(OCCCOc3ccc(C#N)cc3)cc2o1 |
CHEMBL9278 | Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1 |
CHEMBL9280 | COC(=O)CCNP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])Oc1ccccc1 |
CHEMBL9281 | O=C(O)c1cc2c3cc(Cl)c(Cl)cc3nc(O)n2n1 |
CHEMBL478 | Clc1cccc(N2CCNCC2)c1 |
CHEMBL9357 | COc1cccc2c(Nc3ccc(NP(=O)(OC)OC)cc3)c3ccccc3nc12 |
CHEMBL4559937 | COc1ccc(NC(=O)C(C)S(C)(=O)=O)cn1 |
CHEMBL4559938 | C=C1[C@H]2C[C@]3([C@@H]1OC(=O)COC)[C@H]1C[C@@H]4[C@@]5(C)CC[C@H](OC(=O)COC)[C@@]4([C@H]1N(CC)C5)[C@@H]3CC2=O |
CHEMBL4559939 | CC(C)(C)n1nc(-c2ccccc2)cc1Nc1cc(O)cc(O)c1C(=O)N1Cc2cccnc2C1 |
CHEMBL9204 | O=C1C[C@H]2O/C(=C\CO)[C@H](CO)N12 |
CHEMBL9205 | O=C(c1ccc(F)cc1)c1ccc2n1CCCC2C(=O)O |
CHEMBL9206 | COc1cc(OC)cc([C@@H]2c3cc4c(cc3N[C@H]3COC(=O)N32)OCO4)c1 |
CHEMBL9295 | CCCNC(=O)c1ccc(OP(=O)(Oc2ccc(C(=O)NCCC)cc2)C2CCCN2C(=O)C2CCCN2)cc1.Cl |
CHEMBL9296 | CCOc1ccccc1NC(=O)Nc1nc2ccncc2cc1C#N |
CHEMBL9317 | O=C(c1cccc(F)c1)c1ccc2n1CCC2C(=O)O |
CHEMBL9318 | O=C(c1ccccc1)c1ccc2n1CC(C(=O)O)C2 |
CHEMBL9319 | COc1ccccc1NC(=O)NNc1nc2ccccc2c(=O)n1-c1cccc(OC(C)C)c1 |
CHEMBL9320 | C=CCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O |
CHEMBL3309416 | COC(=O)[C@H](CC(C)C)NC(=O)CSC1=CC(=O)c2cccc(OC)c2C1=O |
CHEMBL9255 | Cc1cc(C)cc(N2C(=O)c3ccccc3C2=O)c1 |
CHEMBL9256 | O=C(O)COCc1ccc(Br)cc1 |
CHEMBL9337 | CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCO |
CHEMBL9338 | CCCCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O |
CHEMBL9339 | O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(Br)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 |
CHEMBL9359 | O=C(c1ccc(C(F)(F)F)cc1)c1ccc2n1CCC2C(=O)O |
CHEMBL4553135 | O=S(=O)(NC1CCCNC1)c1cccc(F)c1 |
CHEMBL4553136 | CCC(=O)N1CCC[C@@H](n2c(=O)c(-c3cccc(Cl)c3)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1 |
CHEMBL4553137 | Cc1cccc(Oc2nccn3c(=O)n(CC(=O)N4CCN(c5ccc(F)cc5)CC4)nc23)c1C |
CHEMBL4553138 | CC(c1ccccc1)c1nn2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1-c1ccc(Cl)cc1 |
CHEMBL4553139 | CC(Cn1cccn1)NC(=O)NCC(F)(F)F |
CHEMBL9362 | CS(=O)(=O)c1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1 |
CHEMBL9298 | N#Cc1ccc(C2CCCc3cncn32)cc1 |
CHEMBL9299 | Cc1ccccc1C(=O)c1ccc2n1CCC2C(=O)O |
CHEMBL1163272 | CN(C)[C@H]1[C@@H](O)[C@@H](O)[C@H](O[C@]23C=CC=C2c2c4ccc(c2Cl)[C@@H](O)COC(=O)C[C@H](N)c2cc(O)c(c(Cl)c2)O[C@H]43)OC1(C)C |
CHEMBL9381 | CCCCOC1c2c(ncn2Cc2ccc(OC)cc2)N=CN(C)N1C |
CHEMBL9382 | O=C(c1ccc([N+](=O)[O-])cc1)c1ccc2n1CCC2C(=O)O |
CHEMBL9792 | CCCCCCCC/C=C/CCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1 |
CHEMBL9794 | CCN(c1nc(C)cc(-c2ccccc2N(C)C)n1)c1ccc(C(C)C)cc1Br |
CHEMBL9795 | CCN(c1nc(C)cc(-c2ccccc2N)n1)c1ccc(C(C)C)cc1Br |
CHEMBL9796 | O=P(O)(O)CCC(Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1 |
CHEMBL9815 | CCCC(=O)NCCc1c2n(c3ccccc13)CCCc1ccccc1-2 |
CHEMBL9816 | CC(=O)NC(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1 |
CHEMBL9817 | CCCc1c(C(=O)NCCCO)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1 |
CHEMBL9893 | CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2C(=O)OC(C)C)c1C |
CHEMBL9894 | CCOc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)OCO2 |
CHEMBL9499 | CCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O |
CHEMBL9500 | O=C(NCC=C(c1ccccc1)c1ccccc1)c1cc2ccccc2[nH]1 |
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