chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4553638 | O=C(NC1CCc2cccnc21)c1cnn(CCNCc2nc3ccccc3[nH]2)c1 |
CHEMBL3311232 | CN(C(=O)c1ccncc1)c1ccncc1 |
CHEMBL3311237 | COc1cc(NCc2cc3ccccc3o2)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1 |
CHEMBL3311248 | CN(C)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1 |
CHEMBL8044 | COc1cc2c(cc1O)Cc1c-2[n+](C)cc2cc(OC)c(OC)cc12.[Cl-] |
CHEMBL8045 | c1ccc2cc(CNCCc3c[nH]c4ccccc34)ccc2c1 |
CHEMBL8046 | O=C1[C@@H](NS(=O)(=O)c2cc3nc(Cl)ccc3s2)CCN1Cc1cc2[nH]cccc-2n1 |
CHEMBL8047 | COC(=O)C1CC2C=CC1C2 |
CHEMBL4553650 | CC(=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](OC(=O)c4ccccc4)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@H](O[C@H]3CCCCO3)C[C@]12C |
CHEMBL4553651 | CCN(CCCCNC(=O)c1cc(O)c(C(=O)NCCCCN(CC)Cc2ccccc2OC)cc1O)Cc1ccccc1OC |
CHEMBL4553652 | NCc1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)NC4CCCCC4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F |
CHEMBL7719 | O[C@@H]1c2ccc(OCc3ccccc3-c3ccccc3)cc2CC[C@H]1CCN1CCC(c2ccccc2)CC1 |
CHEMBL1774481 | CC(C)[S+]([O-])C1=NS(=O)(=O)c2cc(Cl)ccc2N1 |
CHEMBL7808 | COC(=O)c1nc(-c2cc(Cl)cc(Cl)c2)c(-c2cc(Cl)cc(Cl)c2)[nH]1 |
CHEMBL7809 | O=C(/C=C/c1ccccc1)Oc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1 |
CHEMBL1163190 | COC(=O)COc1ccccc1C |
CHEMBL3311470 | O=C(CCCCCCC(=O)Nc1ccc2oc(=O)ccc2c1)NO |
CHEMBL4553662 | CC(C)S(=O)(=O)N(C)C(=O)c1cc(Br)c2c(c1)OCO2 |
CHEMBL3311476 | O=C(CCCCCCCNC(=O)c1ccc2c(c1)CCC(=O)N2)NO |
CHEMBL7742 | O=C(N[C@@H](Cc1cccs1)C(=O)O)c1ccccc1Br |
CHEMBL7743 | O=[N+]([O-])c1cc2cc(Cl)c3ccccc3c2o1 |
CHEMBL7745 | CCCc1cc2c(c(C)c1O)CCO2 |
CHEMBL4553682 | CCNC(=O)N1CCNCC1 |
CHEMBL7828 | CN1CCN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CC1 |
CHEMBL7766 | CC(C)(CCCOc1ccc(OCCCC(C)(C)C(=O)O)c(Sc2ccccc2)c1)C(=O)O |
CHEMBL7767 | CC(C)(CCCOc1ccc(SCCCC(C)(C)C(=O)O)cc1)C(=O)O |
CHEMBL7852 | CCCCCC(=O)c1c(O)cc(CCCCC)oc1=O |
CHEMBL7853 | CC(C)(C)NCC(O)COc1ccc(NC(=O)c2cccs2)cc1C#N |
CHEMBL3311256 | CN(C)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(F)cc1 |
CHEMBL7869 | CN(C)C(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@](C)(CC[C@H]4C(C)(C)C(=O)C(C#N)=C[C@]34C)[C@]1(C)CC2 |
CHEMBL7870 | Clc1ccc2oc(SCC3OCCc4ccccc43)nc2c1 |
CHEMBL4553694 | O=[N+]([O-])c1ccc2nc(-c3nc4ccc([N+](=O)[O-])cc4n3Cc3nnc(S)n3Cc3ccccc3)n(Cc3nnc(S)n3Cc3ccccc3)c2c1 |
CHEMBL4553695 | NCCn1cc(C(F)(F)F)ccc1=O |
CHEMBL4553696 | CC(C)(C(=O)NCCOc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1 |
CHEMBL4553697 | Cc1c(C(=O)N2CCN(C3CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1 |
CHEMBL4553698 | Br.COc1cc(OC)c(-c2cn3ccc(N4CCCC4)nc3n2)cc1Cl |
CHEMBL4553699 | CC(C)(CO)Cn1nc(-c2ccc3cc(OC4CC4)ccc3c2)c2c(N)ncnc21 |
CHEMBL4553700 | N=C1N/C(=N\Nc2nc(-c3ccc(Cl)cc3)cs2)c2ccccc21 |
CHEMBL4553701 | Cc1cc(OCC(=O)NCCc2c(C)cc(C(C)(C)C)cc2C)no1 |
CHEMBL4553702 | CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3cnccc23)CC1 |
CHEMBL7872 | Cc1ccccc1Oc1cnc(O)nc1 |
CHEMBL7873 | NC1=NC(c2ccc(Cl)cc2)Cc2ccccc21 |
CHEMBL7874 | COc1cccc(Nc2ccc(NC(=O)C(C)C)cc2)c1 |
CHEMBL3311375 | CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCC(=O)N5CCOCC5)CC[C@]4(C)[C@H]3CC[C@@]21C |
CHEMBL7810 | COc1cc(O)c2c(=O)c(-c3cccc(Cl)c3)cn(CCc3ccccc3)c2c1 |
CHEMBL7889 | CC(=N)NCCCC[C@H](N)C(=O)O |
CHEMBL7890 | COC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-] |
CHEMBL7891 | NC1=NCCc2ccccc21 |
CHEMBL7893 | CN(C)c1ncnc2c1ncn2Cc1cccc(C#N)c1 |
CHEMBL3311449 | O=C(Nc1cccc(Nc2nc(-c3ccccc3)c3cc[nH]c3n2)c1)N1CCCC1 |
CHEMBL3311459 | O=C1CCc2ccc(OCCCCCNO)cc2N1 |
CHEMBL3311462 | O=c1ccc2cccc(OCCCCCNO)c2[nH]1 |
CHEMBL419 | NCc1ccc(S(N)(=O)=O)cc1 |
CHEMBL7829 | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cc2)cc1 |
CHEMBL7830 | Cc1nc2c(s1)CN=C(c1ccccc1)c1cc(Cl)ccc1-2 |
CHEMBL7831 | COc1ccccc1Cc1cn(C2CC2)c2c(F)c(-c3cc(C)nc(C)c3)c(F)cc2c1=O |
CHEMBL7832 | CCC(=O)Nc1ccc(N(C)c2cccc(OC)c2)cc1 |
CHEMBL7914 | Cc1ccc(Nc2cc3c(cc2Nc2ccc(C)cc2)C(=O)NC3=O)cc1 |
CHEMBL7854 | Nc1cc(C2=NOC(CNS(N)(=O)=O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl |
CHEMBL7855 | Oc1ccc2c(ccc3c4ccccc4ccc23)c1O |
CHEMBL7937 | CCCCCCC[C@H]1OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)OC(=O)[C@H]1C |
CHEMBL7939 | O=C1NC(=O)c2cc(Nc3ccc(F)cc3)c(Nc3ccc(F)cc3)cc21 |
CHEMBL3311260 | CN(C)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(C(F)(F)F)cc1 |
CHEMBL3311264 | CN(C)C(=O)Oc1ccccc1C(=O)Nc1ccccc1 |
CHEMBL7962 | CN(C(=O)[C@H](Cc1ccc(C(=N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 |
CHEMBL7963 | Cc1nc(O)ccc1-c1ccc(-n2ccnc2)cc1 |
CHEMBL7964 | CNc1ccc(C#CC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(C)C2CCCC2)cn1 |
CHEMBL4559944 | COc1cccc(N[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC)[C@@H]2O)c1 |
CHEMBL4559945 | CC1(C)c2ccc([nH]2)C2(C)CCCCNC(=O)c3cccc(n3)C(=O)NCCCCC(C)(c3ccc1[nH]3)c1ccc([nH]1)C(C)(C)c1ccc2[nH]1 |
CHEMBL4559946 | COc1cc(C2(O)CSC(=S)N2Cc2ccccc2Cl)cc(OC)c1OC |
CHEMBL7965 | CC(C)(C)NCC(O)COc1ccc(NC(=O)c2cccs2)cc1Cl |
CHEMBL3311385 | CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O |
CHEMBL3311389 | Br.CCCCCCCCCCCCNc1ccc(O)c(O)c1 |
CHEMBL3311390 | O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)OCC(CCCNC(=O)c1cccc(O)c1O)(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O |
CHEMBL7894 | CCC(=O)C(Nc1ccc(Cl)cc1)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl |
CHEMBL7895 | CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)s1)C(c1ccccc1)c1ccccc1 |
CHEMBL7983 | CCCOC(=O)c1cc(O)c(O)c(O)c1 |
CHEMBL7984 | Cc1cc(OCCCC(C)(C)C(=O)O)c(C)c(C)c1OCCCC(C)(C)C(=O)O |
CHEMBL7985 | COC(=O)c1cc(NC(=O)c2cccs2)ccc1OCC(O)CNC(C)C |
CHEMBL7916 | CC(C)(CCCOc1ccc(OCCCC(C)(C)C(=O)O)c(S(=O)(=O)c2ccccc2)c1)C(=O)O |
CHEMBL7917 | COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC |
CHEMBL7918 | CC(C)(CCCOc1ccc(OCCCC(C)(C)C(=O)Oc2ccc(C(C)(C)C)cc2)cc1)C(=O)Oc1ccc(C(C)(C)C)cc1 |
CHEMBL8003 | O=S(=O)(c1cc(Cl)ccc1Cl)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1 |
CHEMBL3311127 | c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCN6)cc5o4)s3)[nH]c2cc1C1=NCCN1 |
CHEMBL7940 | C=C(C)[C@H]1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1 |
CHEMBL7941 | COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4oc(C(C)C)cc4c3O[C@@H]1CO2 |
CHEMBL8301 | COc1cc([N+](=O)[O-])c(OC)cc1CC(C)N |
CHEMBL8302 | CC#CC1Cc2ccsc2C(N)=N1 |
CHEMBL8304 | C#CC1Cc2cc(C)sc2C(N)=N1 |
CHEMBL7698 | COc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1 |
CHEMBL451 | CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1 |
CHEMBL7699 | O=c1c(-c2cccc(Cl)c2)coc2cc(O)ccc12 |
CHEMBL7700 | CCCC(=O)Nc1ccc(Oc2cccc3c2CCO3)cc1 |
CHEMBL7701 | OC[C@H](O)[C@H]1CC[C@H](CO)O1 |
CHEMBL7702 | c1ccc2cc(CNCCCCCCNCCSSCCNCCCCCCNCc3ccc4ccccc4c3)ccc2c1 |
CHEMBL3311391 | O=C(CCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)OCC(CCCNC(=O)c1cccc(O)c1O)(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O |
CHEMBL3311393 | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cccc(O)c4O)CC3)c(F)cc2c1=O |
CHEMBL7986 | COc1ccc(Cl)c(C2(F)C(=O)Nc3c(C(F)(F)F)cccc32)c1 |
CHEMBL7987 | C=CCC1Oc2ccc(Cl)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 |
CHEMBL7720 | CN(C)c1ncnc2c1ncn2Cc1ccccc1[N+](=O)[O-] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.