chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL10532 | CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(C)c(=O)nc1SCc1ccc(F)cc1 |
CHEMBL10278 | O=C1CCC(c2ccccc2)(C2CCN(Cc3cccc(I)c3)CC2)C(=O)N1 |
CHEMBL10279 | COc1cc(Br)c(-n2c(O)nc3c(-c4ccccc4C(F)(F)F)nc(C)nc32)c(OC)c1 |
CHEMBL10281 | COc1ccc2c(=O)oc(Nc3ccccc3I)nc2c1 |
CHEMBL10282 | CCCC(O)C(O)(Cn1cncn1)c1ccc(Cl)cc1 |
CHEMBL10551 | O=C(O)CCC/C=C/C[C@H]1C2COC(C2)[C@@H]1COCc1ccccc1 |
CHEMBL10552 | O=C1CC2(C(=O)N1)C(=O)N(Cc1nc3cc(C(F)(F)F)ccc3s1)C(=O)c1ccc(F)cc12 |
CHEMBL10553 | O=C(c1ccc(F)cc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1 |
CHEMBL10554 | O=c1oc(Nc2ccccc2Cl)nc2cc([N+](=O)[O-])ccc12 |
CHEMBL10571 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(COCCN(C)C)c(O)ccc3nc2-1 |
CHEMBL10572 | CSCC[C@H](NC(=O)c1ccc(CNCc2ccco2)cc1-c1ccccc1)C(=O)O |
CHEMBL10573 | COc1cc(NC(=O)COc2ccc(Cl)cc2)c(Cl)cc1C(=O)NCc1cccnc1 |
CHEMBL10575 | C=C1C(=O)c2ccccc2OC1c1ccc(N(C)C)cc1 |
CHEMBL10325 | CCN(CC)CCNC(=O)c1cc(Cl)c(NC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1OC |
CHEMBL10849 | CCC1(CC)C(=O)N(COC(=O)c2ccccc2)C1Sc1nc2ccccc2o1 |
CHEMBL10592 | Nc1nc(N)c2nc(CCSc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1 |
CHEMBL10593 | O=C(c1ccc(Cl)cc1Cl)C(O)(Cn1cncn1)c1ccc(Cl)cc1 |
CHEMBL10594 | O=C(c1ccc(Cl)cc1)C(O)(Cn1cncn1)C1CCCC1 |
CHEMBL10595 | CC(C)C(C)(O)C(O)(Cn1cncn1)c1ccccc1 |
CHEMBL10283 | CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2COC)c1C |
CHEMBL10365 | O=C(O)CC/C=C\C[C@H]1[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)C2CC1(c1ccc(-c3ccccc3)cc1)CO2 |
CHEMBL10366 | COc1ccccc1N1CCN(CCCON2C(=O)CC3(CCCC3)CC2=O)CC1 |
CHEMBL10367 | CC(C)N(CCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1)C(C)C |
CHEMBL10555 | O=P(O)(O)C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1)c1cccc2ccccc12 |
CHEMBL10300 | CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\C1CCCCO1 |
CHEMBL10301 | O=C(c1ccc(Cl)cc1)C(O)(Cn1cncn1)C1CCCCC1 |
CHEMBL10302 | CCCOc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2-c1ccc2c(c1)OCO2 |
CHEMBL10326 | O=C(c1ccccn1)C(O)(Cn1cncn1)c1ccccn1 |
CHEMBL10327 | CC(C)Oc1ccccc1N1CCN(Cc2ccccc2C(=O)N2CCCCC2)CC1 |
CHEMBL10328 | CCCC(=O)NCCc1c2n(c3ccccc13)Cc1ccccc1-2 |
CHEMBL10329 | Clc1ccc([C@H]2OCO[C@]2(Cn2cncn2)c2ccc(Cl)cc2Cl)cc1 |
CHEMBL10406 | CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@H](C)C(O)C21 |
CHEMBL10348 | CC(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1 |
CHEMBL10427 | CCC1(CC)C(=O)N(COC(=O)Nc2ccccc2)C1S(=O)(=O)c1ccccc1 |
CHEMBL10428 | O=C(c1ccc(F)cc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl |
CHEMBL10429 | CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\c1ccccc1 |
CHEMBL10431 | COc1ccc(C#Cc2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1 |
CHEMBL10450 | C#Cc1ccc(C23OCC(C(C)(C)C)(CO2)C(C#N)O3)cc1 |
CHEMBL10451 | CN(CCc1ccc2c(c1)OCO2)CC1CCCc2ccccc21 |
CHEMBL10452 | C=Cc1cc(O[C@@H]2CCNC2)cnc1Cl |
CHEMBL10453 | CC(C)(C)NCC(O)COc1ccc(O)c(O)c1F |
CHEMBL10303 | CC[C@@H](NC(=O)c1c(OCC(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 |
CHEMBL1163316 | CN(CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(N)=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)... |
CHEMBL10385 | COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2nc(C)oc2c1 |
CHEMBL10386 | CCC1(CC)C(=O)N(COC(=O)Nc2ccc(OC)cc2)C1S(=O)(=O)c1ccccc1 |
CHEMBL10387 | CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\c1ccnc2ccccc12 |
CHEMBL10407 | CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\c1cccc2ccccc12 |
CHEMBL10408 | C=CCN1CCC2c3cccc(O)c3CC[C@H]21 |
CHEMBL10409 | COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCC2 |
CHEMBL10410 | COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CN(S(C)(=O)=O)C2 |
CHEMBL10487 | O=c1oc(NCc2ccsc2)nc2ccccc12 |
CHEMBL1163323 | N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O... |
CHEMBL10515 | CC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 |
CHEMBL10517 | CCCCC(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1 |
CHEMBL10519 | COc1c(-c2ccc(OC)c(=O)cc2)ccc(C=O)c1C=O |
CHEMBL10454 | COc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1 |
CHEMBL10534 | CCOC(=O)c1[nH]cc2nc3ccccc3c-2c1COC |
CHEMBL10535 | O=C(/C=C/C(Cl)=C/c1ccccc1)C1=C(O)CNC1=O |
CHEMBL10536 | CC(C)(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1 |
CHEMBL10388 | COc1cccc(-c2c(C(=O)O)n(-c3ccc4c(c3)OCO4)c3ccc(OC)cc23)c1 |
CHEMBL10389 | O=C(c1ccc(F)cc1)C(O)(Cn1ccnc1)c1ccc(Cl)cc1Cl |
CHEMBL10468 | CCC#CC[C@H](C)[C@H](O)/C=C/[C@@H]1C2CC(c3ccc(-c4ccccc4)cc3)(CO2)[C@H]1C/C=C/CCCC(=O)O |
CHEMBL10469 | O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1 |
CHEMBL10488 | CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)[C@H](O)C21 |
CHEMBL10489 | OC(c1ccc(F)cc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl |
CHEMBL10490 | CCCC(O)(c1ccc(F)cc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1 |
CHEMBL10491 | CCCCC(O)(Cn1cncn1)C(=O)c1ccc(Cl)cc1 |
CHEMBL3310064 | N[C@@H](Cc1cnc(C2CCCCC2)[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc(C2CCCCC2)[nH]1)C(=O)NCc1ccccc1 |
CHEMBL10259 | CCC[C@H]1OC(=O)O[C@]1(Cn1cncn1)c1ccc(Cl)cc1 |
CHEMBL10260 | c1cncc(O[C@@H]2CCNC2)c1 |
CHEMBL10261 | O=C(O)COc1cccc(CCC/C=N/OC(c2ccccc2)c2ccccc2)c1 |
CHEMBL10263 | O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(-c4ccc5ccccc5c4)cc3c2O)cc1 |
CHEMBL10264 | CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2COCCOC)c1C |
CHEMBL10265 | Cc1cccc(C)c1NC(=O)C(CN1CCOCC1)N1CCOCC1 |
CHEMBL10537 | COc1cc(NC(=O)COc2ccc(Cl)cc2)c(Cl)cc1C(=O)N1CCN(C)CC1 |
CHEMBL10538 | C=C(C)[C@@H]1CC[C@]2(NC(=O)CCCCCCCCCCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL10539 | CCN(CC)CCNC(=O)c1cc(Cl)c(NC(=O)COc2ccccc2)cc1OC |
CHEMBL10284 | CC[C@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1 |
CHEMBL10285 | CC(C)[C@H]1OCO[C@]1(Cn1cncn1)c1ccc(Cl)cc1 |
CHEMBL10286 | CN1CC(O)=C(C(=O)/C=C/C=C/c2ccccc2)C1=O |
CHEMBL10470 | O=C(O)COc1cccc2c1CCCC2CC/C=N/OC(c1ccccc1)c1ccccc1 |
CHEMBL10471 | COc1ccc(C(=O)C(O)(Cn2cnnc2)c2ccc(OC)cc2)cc1 |
CHEMBL10556 | CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)c(OC(=O)C(C)(C)C)c1 |
CHEMBL10557 | COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1O |
CHEMBL10239 | CCCC(C)(C)C(=O)Oc1ccc(C(=O)c2ccc(OC(=O)C(C)(C)CCC)cc2)cc1 |
CHEMBL10240 | O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(-c4csc5ccccc45)cc3c2O)cc1 |
CHEMBL10241 | COc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 |
CHEMBL10349 | O=C(O)CCC/C=C/C[C@H]1[C@H](/C=N/Oc2ccc(F)cc2)C2CC1(c1cccc(F)c1)CO2 |
CHEMBL10350 | O=C(O)CC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccc(F)cc21 |
CHEMBL10351 | c1cncc(OC2CNC2)c1 |
CHEMBL10352 | CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(CCNS(C)(=O)=O)c(=O)nc1SCc1ccc(F)cc1 |
CHEMBL10353 | CCN1CCCC1CNC(=O)c1cc(Cl)c(NC(=O)COc2ccc(Cl)cc2)cc1OC |
CHEMBL10354 | CC(=O)NC(Cc1ccccc1)C(=O)NC/C=C/C(N)=O |
CHEMBL10287 | OC(c1ccc(Cl)cc1Cl)C(O)(Cn1ccnc1)c1ccc(Cl)cc1Cl |
CHEMBL10288 | C(CN1CCC(C2=NCCN2)CC1)CN1CCC(C2=NCCN2)CC1 |
CHEMBL10289 | C=CCN1CCC2c3cccc(O)c3CCC21 |
CHEMBL10369 | COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCS2 |
CHEMBL10370 | C1=C(Cc2ccccc2)c2ccccc2C2=NCCCN12 |
CHEMBL10558 | CCCCCc1ccc2nc(O)c(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)c(O)c2c1 |
CHEMBL10559 | COc1ccc(/C=C/Cc2cc3c(cc2OC)OCO3)cc1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.