chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL9290 | C#CCOc1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1 |
CHEMBL9369 | CCOC(=O)C(=O)NCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O |
CHEMBL9370 | COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1[N+](=O)[O-])CCCN2 |
CHEMBL9392 | O=C(NCc1ccccc1)Nc1ccc2cnccc2n1 |
CHEMBL9393 | Nc1ncnc2c1ncn2C1CC(CO)=NO1 |
CHEMBL1163269 | O=C(O)C[C@]12O[C@@H]3C=CCCO[C@@H]3[C@H]1CN[C@@H]2C(=O)O |
CHEMBL262146 | CN(C)Cc1ccc(C(=O)N[C@H]2CCC(=O)N3CCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc4cc(C(F)(F)F)nn4-c4ccc(Cl)cc4)N3C2=O)cc1 |
CHEMBL9129 | C=Cc1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1 |
CHEMBL9130 | CN1CC[C@@H](O)[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C1 |
CHEMBL9333 | CN(C)CCCNC(=O)c1cc(NC(=O)Cn2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)cn1C |
CHEMBL9419 | CC(=O)Nc1cccc(O)c1 |
CHEMBL9420 | O=C(c1ccc(Cl)cc1)c1ccc2n1CC(C(=O)O)C2 |
CHEMBL9421 | CCNC=O |
CHEMBL9422 | CC(C)Oc1cccc(-n2c(NNC(=O)Nc3ccc(Br)cc3)nc3ccccc3c2=O)c1 |
CHEMBL9423 | CCCCN(C)C(=O)[C@H](Cc1ccc(C(N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1 |
CHEMBL3309462 | O=C1CSC(c2ccc(F)cc2)N1c1ccc(Cl)cc1O |
CHEMBL3309463 | O=C1CSC(c2cccc(F)c2)N1c1ccc(Cl)cc1O |
CHEMBL9350 | CC(C)Cc1noc2c(Cl)c3c(cc12)CC(C(=O)O)O3 |
CHEMBL9435 | CCCOC1c2c(ncn2Cc2ccc(OC)cc2)N=CN(C)N1C |
CHEMBL9436 | CCOC1c2c(ncn2Cc2ccc(OC)cc2)N=CN(C)N1C |
CHEMBL9437 | CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)Cc4ccc(NC(=O)OC(C)(C)C)cc4)cc3)[nH]c2n(CCC)c1=O |
CHEMBL9438 | Nc1ccccc1NC(=O)Nc1ccccc1 |
CHEMBL9440 | CN(Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c3c(cccc13)C(N)=N2 |
CHEMBL9441 | CSc1ccc(NC2=NCCN2)cc1 |
CHEMBL9371 | CS(=O)(=O)Nc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 |
CHEMBL9372 | Cc1cc(C(C)C)nc2c(C(C)C)cccc12 |
CHEMBL9374 | O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(OCc3ccccc3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 |
CHEMBL4553155 | O=C(Cc1c[nH]c2ccccc12)N1CCCC(CO)C1 |
CHEMBL4553156 | O=S(=O)(c1ccccc1NCc1ccnc(N2CCCC2)c1)C(F)(F)F |
CHEMBL4553157 | Cc1cnc(NC(=O)OC(C)(C)C)c(Br)c1 |
CHEMBL4553158 | CNc1cc(Nc2cc(C)c(Oc3cccc(C(C)(C)C)c3)cc2C)ncn1 |
CHEMBL4553159 | CC(C)CS(=O)(=O)N1C[C@@H]2C[C@H](C(=O)Nc3cccnc3)[C@H](C1)O2 |
CHEMBL9458 | Nc1cccc(N/C(S)=N/c2ccccc2)c1 |
CHEMBL9459 | CN(C)c1cccc(-n2c(CCc3c[nH]c4cc(Br)ccc34)nc3ccccc3c2=O)c1 |
CHEMBL9132 | CCCN(CCC)C(=O)CCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 |
CHEMBL9220 | O=C(NC/C=C/c1ccccc1)c1cc2ccccc2[nH]1 |
CHEMBL3309389 | C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)n1 |
CHEMBL9150 | CCCCCCCC/C=C\CCCCCCCCOC(=O)N1CCOC(CCCCCCCCCCCC)C1 |
CHEMBL61 | COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC |
CHEMBL4553538 | NC(=O)C1CCN(CC(=O)NCc2ccc(Cl)s2)CC1 |
CHEMBL3309464 | O=C1CSC(c2cccs2)N1c1ccc(Cl)cc1O |
CHEMBL2111084 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C |
CHEMBL9171 | Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(N(C)C)c2)c1 |
CHEMBL9172 | Cc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 |
CHEMBL9173 | CCC/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(Oc2ncccn2)cc1)C(=O)O |
CHEMBL9174 | O=C(NCC=C(c1ccccc1)c1ccccc1)c1cnc2ccccc2c1 |
CHEMBL9460 | O=C(c1ccc(F)cc1F)c1ccc2n1CCC2C(=O)O |
CHEMBL9461 | CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccc(C(N)NN)cc2)NS(=O)(=O)c2ccc3ccccc3c2)CC1 |
CHEMBL9462 | COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1N)CCCN2 |
CHEMBL9196 | C=CCC/C=C/C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O |
CHEMBL9222 | COCC/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O |
CHEMBL9223 | COCCN(CCOC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 |
CHEMBL9225 | CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1 |
CHEMBL9312 | Cc1cccc(NC(=O)NCC=C(c2ccccc2)c2ccccc2)c1 |
CHEMBL9152 | Cc1cccc2cc3c(NCCN(C)C)ncc(C(=O)NCCN(C)C)c3nc12 |
CHEMBL9243 | COc1ccccc1NC(=O)Nc1ccc2cnccc2n1 |
CHEMBL1163262 | N#Cc1c(NC(N)=O)nc(SCc2nc3ccccc3[nH]2)nc1-c1ccccc1 |
CHEMBL9246 | O=C(Cc1ccccc1)c1ccc2n1CCC2C(=O)O |
CHEMBL9175 | COc1ccc(C2CNC(=O)C2)cc1OC |
CHEMBL9176 | 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](CCNC(C)(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C |
CHEMBL9177 | CCNCC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](C)[C@@H](CC)OC(=O)CC(O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O |
CHEMBL9267 | CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OCC)c2)c1 |
CHEMBL9269 | CN(C)/C=C\[N+](=O)[O-] |
CHEMBL9271 | 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](CCN(CCCN(C)C)C(=O)CNC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C |
CHEMBL3309545 | Clc1ccc(CN2CCc3c([nH]c4ccccc34)C2)s1 |
CHEMBL9199 | CCOC(=O)C1=NO[C@]2(C(=O)CO)[C@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C |
CHEMBL9200 | Cc1ccnc(NCCCCC(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1 |
CHEMBL9291 | CC(C)Oc1cccc(-n2c(NNC(=O)Nc3ccccc3)nc3ccccc3c2=O)c1 |
CHEMBL9313 | CCCCCN(CCCCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 |
CHEMBL9314 | O=c1ccn([C@H]2[C@H](O)[C@H](O)[C@@]3(COP(=O)(O)OP(=O)(O)O)C[C@H]23)c(=O)[nH]1 |
CHEMBL3309391 | CC(=O)N1CCC(C(=O)Nc2cccc(Cc3nccn3-c3ccnc(NC[C@H](C)O)n3)c2)CC1 |
CHEMBL3309414 | COC(=O)[C@H](C)NC(=O)CSC1=CC(=O)c2cccc(OC)c2C1=O |
CHEMBL9249 | O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O |
CHEMBL1163265 | COc1ccc(CN(C)c2ncnc(-c3ccco3)c2NC=O)cc1 |
CHEMBL9334 | CCCCN(CCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 |
CHEMBL9335 | CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CCCCC(C)=O)cc3)[nH]c2n(CCC)c1=O |
CHEMBL4553596 | COc1ccccc1NC(=O)c1cccc2ccccc12 |
CHEMBL4553597 | O=C(Cn1c(=O)oc2cc(Br)ccc21)c1ccc2ccccc2c1 |
CHEMBL4553598 | COC1CCN(CC(=O)Nc2ccc(C(N)=O)cc2)C1 |
CHEMBL4553599 | COc1cc(CNCc2ccc3c(c2)OCO3)ccc1OCc1ccc(F)cc1 |
CHEMBL4553600 | COc1ccc(-c2ccc3c(c2)c2cc(CNc4ccc([N+](=O)[O-])cc4)ccc2n3CCCN(C)C)cc1 |
CHEMBL4553601 | COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc1OC |
CHEMBL4553602 | CC(O)(COc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1 |
CHEMBL3309497 | Cc1cc(CCOCCCOc2ccc3c(c2)OCO3)on1 |
CHEMBL3309498 | CC(=O)c1ccc(OCCCOCCc2cc(C)no2)cc1 |
CHEMBL9273 | Cc1cc(C)nc(N2C(=O)Cc3ccccc3C2=O)c1 |
CHEMBL9351 | O=C(c1ccc(Cl)cc1)c1ccc2n1CCC2C(=O)O |
CHEMBL9352 | O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21 |
CHEMBL9353 | COc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)ccc1O |
CHEMBL9354 | CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OC)c2)c1 |
CHEMBL3309546 | c1ccc2cc(CN3CCc4c([nH]c5ccccc45)C3)ccc2c1 |
CHEMBL1163264 | Nn1c(-c2ccc(O)cc2)n[nH]c1=S |
CHEMBL9293 | CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccc(C(N)NN)cc2)NS(=O)(=O)c2ccc3ccccc3c2)CC1 |
CHEMBL9375 | COc1cc(NP(=O)(OC)OC)ccc1Nc1c2ccccc2nc2c(C)cccc12 |
CHEMBL9395 | CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(Cl)ccc23)cc1 |
CHEMBL9398 | COc1cccc(Sc2ccc(NC3=NCCN3)cc2)c1 |
CHEMBL9400 | CC12CCC3C(C(Cc4ccc([N+](=O)[O-])cc4)=CC4=CC(=O)CCC43C)C1CCC2=O |
CHEMBL9336 | CCOC(=O)c1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2ccccc2)c1 |
CHEMBL9480 | C=CCOc1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1 |
CHEMBL9481 | CC(C)Oc1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1 |
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