chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL12402 | CC(CN1CCN(CC(c2ccccc2)N2CCN(C)CC2)CC1)C(=O)c1ccccc1 |
CHEMBL12403 | CN(C)CCCn1c2c(c3ccccc31)CCN(CCCc1ccncc1)C2 |
CHEMBL12604 | Nc1ccn(C2OC(CO)C(I)C2O)c(=O)n1 |
CHEMBL12605 | O=C(CCl)Nc1ccccn1 |
CHEMBL12697 | Cc1csc2nc(-c3cccs3)cn12 |
CHEMBL12699 | CCOP(=O)(OCC)C(CCC(=O)c1cccc(Cl)c1)P(=O)(OCC)OCC |
CHEMBL12700 | O=c1c2cc(O)c(O)cc2oc2cc(O)c(O)cc12 |
CHEMBL12701 | O=NN(CCCl)C(=O)NC12CC3CC(CC(C3)C1)C2 |
CHEMBL12628 | OCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1 |
CHEMBL12630 | COc1ccc(OCC(O)CN(CC(O)COc2ccc(OC)cc2)C(C)COCC(C)OCC(C)OCC(C)N(CC(O)COc2ccc(OC)cc2)CC(O)COc2ccc(OC)cc2)cc1 |
CHEMBL1163448 | C(=C1\CCCN=C1c1cccnc1)\c1ccc2c(c1)OCO2 |
CHEMBL12720 | COc1ccc(CN)cc1 |
CHEMBL12722 | NCc1cccc(F)c1 |
CHEMBL522 | NCc1ccccc1 |
CHEMBL12723 | COc1ccc(OC)c2c1C1CC(N=C(N)N)C2O1.O=[N+]([O-])O |
CHEMBL12651 | O=NN(CCCl)C(=O)NC(C(=O)O)C1CCCCC1 |
CHEMBL12652 | O=C1CCC/C=C\C[C@@H]2C(/C=C\[C@@H](CCc3ccccc3)O1)[C@H](O)C[C@@H]2O |
CHEMBL12742 | C=CCOC(=O)NC1C2C(=O)CC(c3ccc(O)cc32)C1C(=O)OCC[Si](C)(C)C |
CHEMBL1163455 | COc1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1 |
CHEMBL12743 | CCOP(=O)(OCC)C(CCCc1ccccc1)P(=O)(OCC)OCC |
CHEMBL4543318 | N#Cc1c(NCCCN)sc(C(=O)c2ccc(Br)s2)c1N |
CHEMBL1163437 | Br.CCOC(=O)c1cc2c3ccccc3n(-c3ccc(F)cc3)c2cn1 |
CHEMBL12404 | C[N+](CCBr)(CCBr)Cc1ccccc1[N+](=O)[O-].[Br-] |
CHEMBL12405 | CC(Cl)C[N+](C)(Cc1ccccc1[N+](=O)[O-])CC(C)Cl.[Cl-] |
CHEMBL12487 | CC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)CC1)C(=O)c1ccccc1 |
CHEMBL12488 | CC(=O)O.N=C(N)Nc1csc2c(=O)[nH]c(=O)[nH]c12 |
CHEMBL12702 | COc1ccccc1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1 |
CHEMBL12703 | CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(CN3CCC(C)(C)C3=O)c1)C(=O)CCCC2 |
CHEMBL12422 | CC(C)c1cc(C(C)C)c2nc3sc(C(=O)O)cn3c(=O)c2c1 |
CHEMBL12423 | C=CCc1ccccc1OCC(O)CNC(C)C.C=CCc1ccccc1OCC(O)CNC(C)COCC(C)OCC(C)OCC(C)NCC(O)COc1ccccc1CC=C |
CHEMBL12425 | O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1cscn1)N1CCC(CCF)CC1 |
CHEMBL12426 | CC12C(=CC(=O)C3CC31)[C@H]1CC1C1C2CCC2(C)C1CCC21CCC(=O)O1 |
CHEMBL12724 | COc1ccc(OC)c(/C=N/N=C(\N)NO)c1.Cc1ccc(S(=O)(=O)O)cc1 |
CHEMBL12725 | Nc1cc([C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)ccc1O |
CHEMBL12445 | C=C1[C@@H](O)CC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12 |
CHEMBL12446 | COc1ccc2[nH]c3c(c2c1)CCN(Cc1c(OC)cccc1OC)C3 |
CHEMBL12744 | CCO/C(O)=c1\c(=O)n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL12745 | CN(C)CCc1c(O)n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL12466 | CC(C)N(CCC(CCN(C)C)(C(N)=O)c1ccc(F)cc1)C(C)C |
CHEMBL12467 | C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C |
CHEMBL12468 | O=C1CCC/C=C\C[C@H]2C(=O)C[C@@H](O)C2/C=C\[C@@H](CCc2ccccc2)O1 |
CHEMBL12489 | CCNS(=O)(=O)c1ccc2c(c1)C(n1ccccc1=O)=CC(C)(C)O2 |
CHEMBL12490 | C=CCNC(=O)C1C2C(=O)CC(c3ccc(O)cc32)C1C(=O)OCC[Si](C)(C)C |
CHEMBL4543346 | COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5cccc(Cl)c5C)n4ccn3n2)cc1 |
CHEMBL4543347 | CCCCc1ccc(CC(=O)NCc2ccc(Cn3cccn3)cc2)cc1 |
CHEMBL4543348 | O=[N+]([O-])c1c(I)cccc1Oc1ccc(-c2nnco2)cc1 |
CHEMBL4543349 | COC(=O)C1=C(CN2CCNC(=O)C2)NC(c2nccs2)=NC1(C)c1ccc(F)cc1 |
CHEMBL1163443 | O=C(NCC[S+]([O-])Cc1cccc(Cl)c1)c1c(Cl)cccc1Cl |
CHEMBL12583 | CC(C)N(CCC(CCN1CCCCC1)(C(N)=O)c1ccccc1F)C(C)C |
CHEMBL12584 | CCCCC[C@@H]1/C=C\C2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O1 |
CHEMBL12427 | O=C1Nc2cccc3c2C1(CCCCN1CCN(c2ccccc2)CC1)CCC3 |
CHEMBL12506 | Nc1ccc([C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1 |
CHEMBL12509 | O=NN(CCF)C(=O)NC1CCSCC1 |
CHEMBL4543350 | CCCn1nnnc1NCc1ccc(C)s1 |
CHEMBL4543351 | Cc1cc(-c2ccc(C#N)cc2C)ccc1Oc1nc(Nc2ccc(C#N)cc2)nc2ccsc12 |
CHEMBL4543352 | Cc1nc2nc(-c3ccccc3)nn2c(N2CCCC2)c1Cc1ccccc1 |
CHEMBL4543353 | Cc1cc(N2CCN(c3cnn(-c4nc5ccccc5[nH]4)c(=O)c3Cl)CC2)nc(C(C)C)n1 |
CHEMBL4543354 | COc1ccc(CCC(=O)Nc2cc(/C=C/C(=O)O)ccc2CC=C(C)C)cc1 |
CHEMBL4543355 | C=C1C(=O)[C@@]23C(=O)OC[C@]4(C(=O)CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@@H]1[C@H]3OC(=O)CCC(=O)Oc1ccc(-c2cc(=S)ss2)cc1 |
CHEMBL4543356 | O=[N+]([O-])c1ccc(Nc2ccc3ccccc3c2)c([N+](=O)[O-])c1 |
CHEMBL4543357 | O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 |
CHEMBL4543358 | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O |
CHEMBL4543359 | O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cc(O)cc(O)c1 |
CHEMBL4543360 | COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2OC)cn1 |
CHEMBL4543361 | CC(=O)NC(c1ccc2c(c1)OCO2)c1ccc2cccnc2c1O |
CHEMBL12448 | O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3cccc3)cc21 |
CHEMBL12449 | Cc1ccccc1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C |
CHEMBL12450 | O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccc(Cl)cc1 |
CHEMBL12530 | Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1F |
CHEMBL12531 | CN/C(S)=N/S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1OC |
CHEMBL12469 | CCOc1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1S(=O)(=O)/N=C(\S)NC |
CHEMBL12470 | O=NN(CCCl)C(=O)NC1CCSc2ccccc21 |
CHEMBL12552 | CC1(C)C=C(n2ccccc2=O)c2cc(C#N)ccc2O1 |
CHEMBL12553 | CC(=O)OCC1CCC(NC(=O)N(CCCl)N=O)CC1 |
CHEMBL12554 | CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-] |
CHEMBL12555 | COc1ccc(OCC(O)CNC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COCC(C)N)cc1 |
CHEMBL12556 | CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccc(OC)cc2)S1.[Cl-] |
CHEMBL12558 | CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)N1C(C)=O.[Cl-] |
CHEMBL12585 | CC1(C)CCC(C)(C)c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc21 |
CHEMBL12586 | Cc1ccc(S(=O)(=O)O)cc1.N/C(=N\O)N/N=C/c1cccnc1 |
CHEMBL12587 | C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O |
CHEMBL12588 | CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(COCCF)c1 |
CHEMBL12686 | COc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1 |
CHEMBL12687 | CCOC(=O)C1(NC(=O)N(CCCl)N=O)CCCCC1 |
CHEMBL12510 | O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)Nc4ccccc4)c3)cc21 |
CHEMBL12511 | C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1F |
CHEMBL12606 | CCC1C=C(c2nc(C)no2)CNC1 |
CHEMBL12607 | Cn1ccccc1=O |
CHEMBL12608 | Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]cn1 |
CHEMBL12609 | COc1ccc(NC(=O)c2cc(OCCCN(C)C)nn2Cc2ccccc2)cc1 |
CHEMBL12610 | CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12 |
CHEMBL12532 | CSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1 |
CHEMBL12533 | c1ccc2nc(CCCCN3CCc4c([nH]c5ccccc45)C3)ccc2c1 |
CHEMBL12534 | COc1ccc2c(c1C(=O)NO)Nc1ccccc1O2 |
CHEMBL12631 | O=C(O)COC1CCN(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)CC1 |
CHEMBL12632 | CC(C)(C)c1cccc(/N=N/c2ccc(C(=O)O)cc2)c1 |
CHEMBL12559 | NCCCC(=O)OCC(O)CO.O=C(O)C(F)(F)F |
CHEMBL12562 | CCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)OC3 |
CHEMBL12563 | O=NN(CCF)C(=O)NCCF |
CHEMBL12653 | NCc1ccn(-c2cc3nc(O)c(O)nc3cc2C(F)(F)F)c1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.