selfies string | smiles string | Class int64 | standard_inchi_key string | cid float64 | Description string | chembl_id string | canonical_smiles string | kg_compound_node_idx float64 |
|---|---|---|---|---|---|---|---|---|
[N][=C][C][=C][C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#Branch2][N] | n1ccc2c(cccc2)c1N | 0 | OSILBMSORKFRTB-UHFFFAOYSA-N | null | null | CHEMBL62083 | null | 31,180 |
[N][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Ring1][#Branch2] | n1c2c(ccc1N)cccc2 | 0 | GCMNJUJAKQGROZ-UHFFFAOYSA-N | 11,379 | This molecule is an aminoquinoline. | CHEMBL61236 | null | 30,464 |
[O][C][C][NH1+1][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Branch1][C][O][C][O][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][C][C] | O1CC[NH+](CC1)CC(O)COc1cc(ccc1C)C | 0 | HVMGGHDPXHODHE-UHFFFAOYSA-O | 4,744,464 | cid is 4744464,compound_name is 1-(2,5-Dimethylphenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol,cid_paras is 4744464,Molecular_Weight is 266.36,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 266.17561863,Monoisotopic_Mass is 266.17561863,Topological_Pola... | null | Cc1ccc(C)c(OCC(O)C[NH+]2CCOCC2)c1 | null |
[O][=C][N][C][=Branch1][O][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N] | O=C1NC(=NC(=C1)CCC)N | 0 | FSYKBAWAYYELHH-UHFFFAOYSA-N | null | null | CHEMBL235825 | null | 149,231 |
[O][C][Branch2][=Branch2][Branch1][C][Branch2][Branch2][O][N][C][=Branch1][C][=O][C][Branch2][#Branch1][N][N][C][=Branch1][C][=O][C][Branch2][=Branch1][=C][N][C][=Branch1][C][=O][C][Branch2][Branch1][=C][N][C][=Branch1][C][=O][C][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][N][C][=Branch... | OC(C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])Cc1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2)CO)CCC(=O)[O-])C(C)C)CC(=O)N)CC(C)C)CC(C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C)C | 1 | LGIDGBKHVLLCGG-UHFFFAOYSA-L | null | null | null | CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(C)C)C(O)CC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-] | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][=Branch2][C][C][Branch2][Ring1][Ring1][N][C][Branch1][=C][O][C][N][N][=C][Branch1][=Branch1][C][=C][Ring1][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring1][C][Branch1][C][O][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][=Br... | S(=O)(=O)(CC(NC(OCn1nc(cc1C)C)=O)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCC(C)C)C)CC(C)C)C | 1 | OFAZWNGNAATRSH-UHFFFAOYSA-N | 6,540,293 | cid is 6540293,compound_name is N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-Dimethyl-1H-pyrazol-1-YL)methoxy]carbonyl}-3-(methylsulfonyl)-L-alanyl]amino}-4-hydroxy-2,7-dimethyloctanoyl]-N-isobutyl-L-valinamide,cid_paras is 6540293,Molecular_Weight is 658.9,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 5,Hydrogen_Bond_Acceptor_Count is ... | null | Cc1cc(C)n(COC(=O)NC(CS(C)(=O)=O)C(=O)NC(CC(C)C)C(O)CC(C)C(=O)NC(C(=O)NCC(C)C)C(C)C)n1 | null |
[O][C][Branch2][Branch1][Branch2][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1][C][C][Branch1][C][C][C][C][C][Branch2][Branch1][Rin... | OC(C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])CC(C)C)CC(=O)[O-])CC(C)C)CC(C(=O)NC(C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C | 1 | CFIWWTUUSMMDDA-UHFFFAOYSA-K | null | null | null | CC(C)CC(NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(O)CC(C)C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C(C)C | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][C][Branch1][C][O][C][NH2+1][C][C][Branch1][#Branch2][O][C... | Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C)C(=O)N1CCCC1COC)C(O)C1[NH2+]CC(Oc2ccccc2)C1 | 1 | KYHYNSQLYDXSNK-UHFFFAOYSA-O | null | null | null | COCC1CCCN1C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Oc3ccccc3)C[NH2+]2)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][C][N][C][C][Branch1][=Branch1][NH2+1][C][C][Ring1][=Branch1][C][Branch1][C][O][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][C... | S(=O)(=O)(N1CC([NH2+]CC1)C(O)C(NC(=O)c1cc(cc(c1)C)C(=O)N1CCCC1COC)Cc1cc(F)cc(F)c1)c1cc(ccc1)C | 1 | CQQMWBPWYUPVOC-UHFFFAOYSA-O | null | null | null | COCC1CCCN1C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CN(S(=O)(=O)c3cccc(C)c3)CC[NH2+]2)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][#Branch1][P][N][Branch1][C][C][C][=C][C][=Branch2][=Branch1][=Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][=Branch1][C][Branch1][C][O][C][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C]... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)C(=O)NC(C(C)C)C(=O)NCc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C | 1 | IEIHXPJWOSDLBU-UHFFFAOYSA-N | null | null | null | COC(CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(C(=O)NCc1ccccc1)C(C)C | null |
[O][C][Branch2][Branch1][#Branch1][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][Branch2][Ring2][S][C][=Br... | OC(C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)C)CC(=O)N)CC(C)C)CC(C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C)C | 1 | NIOCOJFPGCXNKL-UHFFFAOYSA-L | null | null | null | CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)C)C(O)CC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-] | null |
[S][C][=C][Branch2][Ring2][=Branch2][C][=C][Ring1][Branch1][C][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][C][N][Branch1][Ring2][C][Ring1][N][C][=N][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#N] | s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)c1nc(OC)ccc1)-c1cc(ccc1)C#N | 1 | DHDYCYIAHXOSEU-UHFFFAOYSA-N | null | null | null | COc1cccc(N2CC3C(=O)N(C)C(N)=NC3(c3cc(-c4cccc(C#N)c4)cs3)C2)n1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][#Branch1][Ring1][N][Branch1][C][C][C][=C][C][=Branch2][Branch1][Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][C][C][Branch1][C][O][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NC(C)C)C)CC(C)C)C(=O)NC(C)c1ccccc1)C | 1 | BJOCXJJVELLFKM-UHFFFAOYSA-N | null | null | null | CC(C)CC(NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(O)CC(C)C(=O)NC(C(=O)NC(C)C)C(C)C | null |
[Cl][C][C][=C][Branch2][Ring1][=Branch2][S][C][=Ring1][Branch1][C][Branch1][P][N][C][=Branch1][C][=NH2+1][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][C][C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][#C][C] | Clc1cc(sc1C1(NC(=[NH2+])N(C)C(=O)C1)C)-c1cc(cnc1)C#CC | 1 | IJYPXSRDUPWKPB-UHFFFAOYSA-O | null | null | null | CC#Cc1cncc(-c2cc(Cl)c(C3(C)CC(=O)N(C)C(=[NH2+])N3)s2)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][#Branch1][N][Branch1][C][C][C][=C][C][=Branch2][Ring2][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)NC(C)c1ccccc1)C | 1 | HIQWWDCRULXYDF-UHFFFAOYSA-O | null | null | null | COc1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)c2cc(C(=O)NC(C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1 | null |
[S][C][=C][Branch2][Ring2][=Branch2][C][=C][Ring1][Branch1][C][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][C][N][Branch1][Ring2][C][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#N] | s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)C(=O)c1ccccc1)-c1cc(ccc1)C#N | 1 | POOXGNGZUXTIQE-UHFFFAOYSA-N | 15,948,019 | cid is 15948019,compound_name is 3-[5-[(7aR)-2-amino-6-benzoyl-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile,cid_paras is 15948019,Molecular_Weight is 455.5,XLogP3 is 2.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 45... | null | CN1C(=O)C2CN(C(=O)c3ccccc3)CC2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N | null |
[S][C][=C][Branch2][Ring2][#Branch1][C][=C][Ring1][Branch1][C][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][C][N][Branch1][Ring2][C][Ring1][N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#N] | s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)c1ncccc1OC)-c1cc(ccc1)C#N | 1 | OVZBZLASXPSCEA-UHFFFAOYSA-N | 15,948,371 | cid is 15948371,compound_name is 3-[5-[(7aR)-2-amino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile,cid_paras is 15948371,Molecular_Weight is 458.5,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 4,Ex... | null | COc1cccnc1N1CC2C(=O)N(C)C(N)=NC2(c2cc(-c3cccc(C#N)c3)cs2)C1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch2][Ring2][N][Branch1][C][C][C][=C][C][=Branch2][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][=Branch2][C][Branch1][C][O][C][C][Branch1][=Branch1][O][C][C][O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1]... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OCCOC)C(=O)NC(C(C)C)C(=O)NCc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C | 1 | RSTFVOGBJGGSOD-UHFFFAOYSA-N | null | null | null | COCCOC(CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(C(=O)NCc1ccccc1)C(C)C | null |
[O][=C][N][Branch1][C][C][C][=Branch1][C][=NH2+1][N][C][Ring1][#Branch1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][#C][C] | O=C1N(C)C(=[NH2+])NC1(C1CC1)c1cc(ccc1)-c1cc(cnc1)C#CC | 1 | HORHMTMHXZJNQJ-UHFFFAOYSA-O | null | null | null | CC#Cc1cncc(-c2cccc(C3(C4CC4)NC(=[NH2+])N(C)C3=O)c2)c1 | null |
[S][C][=C][Branch2][Ring2][#Branch1][C][=C][Ring1][Branch1][C][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][C][N][Branch1][Ring2][C][Ring1][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#N] | s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)c1ncccc1C#N)-c1cc(ccc1)C#N | 1 | LWVMTILRDSZVMA-UHFFFAOYSA-N | null | null | null | CN1C(=O)C2CN(c3ncccc3C#N)CC2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N | null |
[O][=C][Branch2][Ring2][=Branch2][C][=C][C][C][N][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][O][=NH1+1][C][=Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C(c1cc2CN(CCC(=O)N(C)C3CCCCC3)C(=[NH+]c2cc1)N)c1ccccc1 | 1 | KTRFBFMYAJOXLG-UHFFFAOYSA-O | null | null | null | CN(C(=O)CCN1Cc2cc(C(=O)c3ccccc3)ccc2[NH+]=C1N)C1CCCCC1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][=N][C][=C][C][=Branch2][Ring1][Branch1][=C][C][N][Branch1][=C][C][=C][Branch1][Branch1][C][C][Ring1][=C][C][Ring1][O][=Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][Branch1][C][O][... | S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC(Cc1ccccc1)C(O)(O)C[NH2+]C1CCOCC1)C | 1 | LMEDJLLRHRUTJN-UHFFFAOYSA-O | null | null | null | CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)(O)C[NH2+]C4CCOCC4)cc31)N(C)S(=O)(=O)CC2 | null |
[Cl][C][=C][C][=Branch1][#C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][\C][=Branch2][Ring1][N][=N][/C][=Branch1][C][=O][C][C][=Branch1][#Branch1][=N][S][C][=Ring1][Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][\N] | Clc1cc(cc(C)c1NC(=O)C)CN\C(=N/C(=O)c1c(nsc1C)-c1ccc(OC)cc1)\N | 1 | MQPJKTGBSCCWTI-UHFFFAOYSA-N | 11,983,210 | cid is 11983210,compound_name is N-{n-[4-(Acetylamino)-3-Chloro-5-Methylbenzyl]carbamimidoyl}-3-(4-Methoxyphenyl)-5-Methyl-1,2-Thiazole-4-Carboxamide,cid_paras is 11983210,Molecular_Weight is 486.0,XLogP3 is 4,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 7,Exact_Mass is 485.1... | CHEMBL2178181 | null | 366,744 |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][=Branch2][N][Branch1][C][C][C][=C][C][=Branch2][Ring2][=C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][Branch1][=Branch1][C][Branch1][C][O][C][C][=Branch1][C][=O][... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C[NH2+]C(C(O)C)C(=O)NCC(C)C)C(=O)NC(C)c1ccccc1)C | 1 | UZFAOTIMARRSKT-UHFFFAOYSA-O | null | null | null | CC(C)CNC(=O)C([NH2+]CC(Cc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(C)O | null |
[O][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Ring2][Ring1][C][=O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][=Branch1][C][Branch1][C][O][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C... | O1CCCCCCNC(=O)CC(NC(=O)C(NC1=O)C(C)C)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)CC(C)C | 1 | QJAPFAZHNSZLJE-UHFFFAOYSA-N | null | null | null | CC(C)CC(NC(=O)C1CC(=O)NCCCCCCOC(=O)NC(C(C)C)C(=O)N1)C(O)CC(C)C(=O)NC(C(=O)NCc1ccccc1)C(C)C | null |
[F][C][=C][C][=C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring2][#C][C][C][Branch1][C][NH3+1][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C... | Fc1ccc(NC(=O)C(CC([NH3+])C(NC(=O)c2cc(ccc2)C(=O)N(CCC)CCC)Cc2ccccc2)C)cc1 | 1 | PZHFCAIXAVDQAK-UHFFFAOYSA-O | null | null | null | CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2ccccc2)C([NH3+])CC(C)C(=O)Nc2ccc(F)cc2)c1 | null |
[F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][NH1+1][=C][Ring1][Branch2][N][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][F] | Fc1c2c(ccc1)C([NH+]=C2N)(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C(F)F | 1 | MRXBCEQZNKUUIP-UHFFFAOYSA-O | null | null | null | NC1=[NH+]C(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21 | null |
[Cl][C][=C][C][=Branch1][#Branch2][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][N][\C][=Branch2][Ring1][N][=N][/C][=Branch1][C][=O][C][C][=Branch1][#Branch1][=N][S][C][=Ring1][Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][\N] | Clc1cc(cc(Cl)c1N)CN\C(=N/C(=O)c1c(nsc1C)-c1ccc(OC)cc1)\N | 1 | DPJQBOWFYJTIJB-UHFFFAOYSA-N | null | null | CHEMBL2178178 | null | 366,741 |
[S][C][=C][Branch2][Ring1][=Branch2][C][=C][Ring1][Branch1][C][Branch1][P][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#N] | s1cc(cc1C1(N=C(N)N(C)C(=O)C1)C)-c1cc(ccc1)C#N | 1 | MLNWGLXMDFUREO-UHFFFAOYSA-N | 11,631,207 | cid is 11631207,compound_name is 3-{5-[(2e,4s)-2-Imino-1,4-Dimethyl-6-Oxohexahydropyrimidin-4-Yl]thiophen-3-Yl}benzonitrile,cid_paras is 11631207,Molecular_Weight is 324.4,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 2,Exact_Mass is 324.10448232,Monoisotopic_Mas... | null | CN1C(=O)CC(C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N | null |
[Cl][C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][N][C][=Branch1][C][=NH2+1][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][C][Ring1][Ring1] | Clc1cc(cnc1)-c1cc(ccc1)C1(NC(=[NH2+])N(C)C1=O)C1CC1 | 1 | SZDQNTKTWBPIBH-UHFFFAOYSA-O | null | null | null | CN1C(=[NH2+])NC(c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)C1=O | null |
[S][C][=Branch2][Ring1][Branch1][=C][C][=C][Ring1][Branch1][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][C][F][C][=C][Ring1][=Branch2][C][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][C][N][Branch1][Ring2][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | s1c(ccc1-c1cc(C#N)c(F)cc1)C12N=C(N)N(C)C(=O)C1CN(C2)c1ccccc1 | 1 | DWVJKKOFIHHAKC-UHFFFAOYSA-N | 15,948,139 | cid is 15948139,compound_name is 5-[5-(2-amino-3-methyl-4-oxo-6-phenyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl]-2-fluorobenzonitrile,cid_paras is 15948139,Molecular_Weight is 445.5,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is ... | null | CN1C(=O)C2CN(c3ccccc3)CC2(c2ccc(-c3ccc(F)c(C#N)c3)s2)N=C1N | null |
[O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][N][C][=Branch1][C][=NH2+1][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | O(C)c1cc(ccc1)-c1cc(ccc1)C1(NC(=[NH2+])N(C)C1=O)c1ccccc1 | 1 | LRYKHTDVFXMHEH-UHFFFAOYSA-O | null | null | null | COc1cccc(-c2cccc(C3(c4ccccc4)NC(=[NH2+])N(C)C3=O)c2)c1 | null |
[O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][P][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][C] | O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(N)N(C)C(=O)C1)C | 1 | LQOCXPOKEPYGTJ-UHFFFAOYSA-N | 11,594,966 | cid is 11594966,compound_name is 2-Amino-6-(3'-methoxy-biphenyl-3-yl)-3,6-dimethyl-5,6-dihydro-3H-pyrimidin-4-one,cid_paras is 11594966,Molecular_Weight is 323.4,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 323.16337692,Monoisotopic_Mass is 323.163... | CHEMBL392662 | null | 150,226 |
[O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][N][C][C][Branch1][=Branch1][N][C][Ring1][Branch1][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring1][=... | O(C)c1cc(ccc1)CN1CC(NC1=O)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(N(C)C)ccc1 | 1 | MCBWJRZWLSXSBN-UHFFFAOYSA-O | null | null | null | COc1cccc(CN2CC(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(N(C)C)c3)NC2=O)c1 | null |
[O][=C][N][Branch1][C][C][C][=Branch1][C][=NH2+1][N][C][Ring1][#Branch1][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1N(C)C(=[NH2+])NC1(c1cc(ccc1)-c1cccnc1)c1ccccc1 | 1 | PNSQCPQDRVOKMA-UHFFFAOYSA-O | null | null | null | CN1C(=[NH2+])NC(c2ccccc2)(c2cccc(-c3cccnc3)c2)C1=O | null |
[O][Branch2][Branch1][Branch1][C][=C][C][C][N][Branch2][Ring1][#C][C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][O][=NH1+1][C][=Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][N][C][=C][C][=C][C][=C][Ring1][=Bran... | O(c1cc2CN(C(CCC(=O)N(C)C3CCCCC3)C3CCCCC3)C(=[NH+]c2cc1)N)c1ccccc1 | 1 | JKQCQYBXDQPJNC-UHFFFAOYSA-O | null | null | null | CN(C(=O)CCC(C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2[NH+]=C1N)C1CCCCC1 | null |
[O][=C][N][Branch1][C][C][C][=Branch1][C][=NH2+1][N][C][Ring1][#Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1N(C)C(=[NH2+])NC1(c1ccccc1)c1ccccc1 | 1 | RNWLAFWLSSMCLN-UHFFFAOYSA-O | null | null | null | CN1C(=[NH2+])NC(c2ccccc2)(c2ccccc2)C1=O | null |
[O][=C][N][C][Branch1][=C][C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C]... | O=C1NC(CN1Cc1ccccc1)(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(N(C)C)ccc1 | 1 | DCJGHBWTJFHQCR-UHFFFAOYSA-O | null | null | null | CN(C)c1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)C2(Cc3ccccc3)CN(Cc3ccccc3)C(=O)N2)c1 | null |
[N][=C][C][Branch2][Ring1][O][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][=Branch1][N] | n1c2c(cc(cc2)-c2ccccc2C#CC(C)(C)C)ccc1N | 1 | IFUYBWIZKMAADM-UHFFFAOYSA-N | null | null | CHEMBL1821808 | null | 333,146 |
[O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][C][=C][C][=C][Ring1][=Branch2] | O=C(NCC1CCCCC1)CCc1cc2c(nc1N)cccc2 | 1 | YOUIXYWUUXULRM-UHFFFAOYSA-N | null | null | CHEMBL1821813 | null | 333,151 |
[O][=C][Branch1][=N][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][C][=C][C][=C][Ring1][=Branch2] | O=C(N(C)C1CCCCC1)CCc1cc2c(nc1N)cccc2 | 1 | GRFOHUBBUMAJMM-UHFFFAOYSA-N | null | null | CHEMBL1821809 | null | 333,147 |
[S][C][=C][Branch1][Branch1][C][=C][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch2][N][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][O] | s1cc(cc1)-c1cc2c(nc(N)cc2)cc1 | 1 | SKHMHSCEONTQTF-UHFFFAOYSA-N | null | null | CHEMBL1821801 | null | 333,139 |
[Cl][C][=C][C][Branch2][Ring2][Branch2][C][NH1+1][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Ring1][#Branch2][C][C][C][Ring2][Ring1][=Branch1][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch1][Ring1][O][C][=C][Ring2][... | Clc1cc(C[NH+]2CCC(NC(=O)COc3ccc(S(=O)(=O)N)cc3C)CC2)c(OC(C)C)c(OC)c1 | 1 | IWMCULWPLNDDNK-UHFFFAOYSA-O | null | null | null | COc1cc(Cl)cc(C[NH+]2CCC(NC(=O)COc3ccc(S(N)(=O)=O)cc3C)CC2)c1OC(C)C | null |
[Cl][C][=C][C][Branch2][Ring2][#Branch1][C][NH1+1][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch1][Ring1][O][C][=C][Rin... | Clc1cc(C[NH+]2CCC(NC(=O)COc3ccc(S(=O)(=O)N)cc3)CC2)c(OC(C)C)c(OC)c1 | 1 | QVZLZLJHCAPQQC-UHFFFAOYSA-O | null | null | null | COc1cc(Cl)cc(C[NH+]2CCC(NC(=O)COc3ccc(S(N)(=O)=O)cc3)CC2)c1OC(C)C | null |
[O][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][NH3+1] | Oc1ccc(cc1C1CCCCC1)CC[NH3+] | 1 | DOCCSEDGBYCYLS-UHFFFAOYSA-O | null | null | null | [NH3+]CCc1ccc(O)c(C2CCCCC2)c1 | null |
[O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][C][C][C][NH3+1] | Oc1ccc(cc1CC)CC[NH3+] | 1 | LDAFQVRTSOETPE-UHFFFAOYSA-O | null | null | null | CCc1cc(CC[NH3+])ccc1O | null |
[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][Branch1][C][NH3+1][C] | Oc1ccc(cc1)CC([NH3+])C | 1 | GIKNHHRFLCDOEU-UHFFFAOYSA-O | null | null | null | CC([NH3+])Cc1ccc(O)cc1 | null |
[O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][NH3+1] | Oc1ccc(cc1)CC[NH3+] | 1 | DZGWFCGJZKJUFP-UHFFFAOYSA-O | 5,249,538 | This molecule is an ammonium ion that is the conjugate acid of tyramine; major species at pH 7.3. It has a role as a neurotransmitter and a human metabolite. It is a monoamine molecular messenger and an ammonium ion derivative. It is a conjugate acid of a tyramine. | null | [NH3+]CCc1ccc(O)cc1 | null |
[O][=C][Branch1][N][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch2][Ring1][N][C][C][=C][C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C] | O=C(NCCC(C)(C)C)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C | 1 | AHRZKIYTKFDQGC-UHFFFAOYSA-N | null | null | null | Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCCC(C)(C)C)cc2c1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][Branch1][Ring1][C][C][C][C][Ring1][=N][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][... | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(O)C1 | 1 | LAMCTYMUFVYFER-UHFFFAOYSA-O | null | null | null | CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(O)C[NH2+]2)C1=O | null |
[F][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][S] | Fc1cc(ccc1C)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | SAHAOYKXDZOYLC-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1ccc(C)c(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][S] | Fc1cc(ccc1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | ZJIPAWSHYBXAKX-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cccc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch1][#C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=Branch1][Ring2][=N][\O][C][/C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C][Branch1][C][O][C][NH2+1... | Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\OC)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | HTDGFRNLFBYUEO-LMOHNTGSSA-O | null | null | null | CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(C(C)=NOC)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][C][N][C][C][C][C][O][C][=C][C][Branch2][Ring1][S][C][C][Branch1][=Branch1][N][C][Ring1][S][=O][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=C... | S(=O)(=O)(N(C)c1cc2cc(NCCCCOc3cc(CC(NC2=O)C(O)C[NH2+]Cc2cc(ccc2)C(C)C)ccc3)c1)CCC | 1 | HWLAFZXKYIUVHI-UHFFFAOYSA-O | null | null | null | CCCS(=O)(=O)N(C)c1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)Cc1cccc(c1)OCCCCN2 | null |
[O][C][C][C][C][O][C][=C][C][Branch2][Branch1][N][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][Ring2][Ring1][=Branch2][=C][Ring1][N][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Rin... | O1CCCCOc2cc(CC(NC(=O)c3cc(N4CCCC4=O)cc1c3)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C(C)C)ccc2 | 1 | UPWNAHZYMBYMAH-UHFFFAOYSA-O | null | null | null | CC(C)c1cccc(C2([NH2+]CC(O)C3Cc4cccc(c4)OCCCCOc4cc(cc(N5CCCC5=O)c4)C(=O)N3)CC2)c1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][Branch1][Ring1][C][C][C][C][Ring1][=N][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][... | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCc2cccnc2)C1 | 1 | DBYZUQAQFHNTAT-UHFFFAOYSA-O | null | null | null | CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCc3cccnc3)C[NH2+]2)C1=O | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][Branch1][Ring1][C][C][C][C][Ring1][=N][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][... | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCc2ncccc2)C1 | 1 | JUNJDMWAWDTTAA-UHFFFAOYSA-O | null | null | null | CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCc3ccccn3)C[NH2+]2)C1=O | null |
[S][C][=C][N][=C][Ring1][Branch1][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][C... | s1ccnc1-c1cc(cc(F)c1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | JBBUENLSUWMDMI-UHFFFAOYSA-O | null | null | null | COCC(=O)NC(Cc1cc(F)cc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[F][C][=C][C][=Branch1][#Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#C][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C... | Fc1cc(cc(c1)C#C)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | QSNMNIQIQWYQGN-UHFFFAOYSA-O | null | null | null | C#Cc1cc(F)cc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1 | null |
[F][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][F][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][S] | Fc1cc(ccc1F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | KVLZAJQNNNTHPD-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1ccc(F)c(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][NH2+1][C]... | Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)C(O)C)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | ZCBJNEMWWSYHRK-UHFFFAOYSA-O | null | null | null | CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(C(C)O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][Branch2][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][Branch2][N][C][C][C][C][O][C][=C][C][Branch2][Ring2][=Branch1][C][C][Branch1][=Branch1][N][C][Ring1][S][=O][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][C][=Branch1][=Bra... | S(=O)(=O)(N(C)c1cc2cc(NCCCCOc3cc(CC(NC2=O)C(O)C[NH2+]C2(CC2)c2cc(ccc2)C(C)C)ccc3)c1)CCC | 1 | YTELHZGITUPWIN-UHFFFAOYSA-O | null | null | null | CCCS(=O)(=O)N(C)c1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring2][Branch2][C][C][=C][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring2][Ring1][C][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C]... | S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | XUPJXTGHHHIDNH-UHFFFAOYSA-O | null | null | null | CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][P][C][C][=C][C][Branch1][S][O][C@H1][Branch1][Ring2][C][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][P][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch... | S1(=O)(=O)CC(Cc2cc(O[C@H](COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | OJCPUZZPOIXSSB-SNLUAVSYSA-O | null | null | null | COCC(Oc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring2][Branch2][C][C][=C][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring2][Ring1][C][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C]... | S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(O)(C)C)C1 | 1 | IWBWMEKXFWHGKV-UHFFFAOYSA-O | null | null | null | CC(C)(O)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring2][Branch2][C][C][=C][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring2][Ring1][C][C][Branch1][C][O][C][Branch2][Ring1][=Branch1][NH2+1][C][C... | S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(CO)(C)C)C1 | 1 | RUMOYGYSWPCFLL-UHFFFAOYSA-O | null | null | null | CC(C)(CO)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)c1 | null |
[F][C][=C][C][=C][Branch1][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C]... | Fc1ccc(cc1OC(F)(F)F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | PIKUTRPQMRVSAL-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1ccc(F)c(OC(F)(F)F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C... | FC(F)(F)c1cc(ccc1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | FYUUNYNZWADHLV-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cccc(C(F)(F)F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[F][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][#N][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][S] | Fc1ccc(cc1C#N)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | YRBNTISLTUJTJI-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1ccc(F)c(C#N)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N][=C][Ring1][Branch2][N][Branch2][Ring1][Ring1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][=Ring1][Branch2][C][C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ri... | Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(NC(=O)c2ncccc2)ccc1 | 1 | INMBAMPBZMFHBC-UHFFFAOYSA-N | null | null | null | CCn1cc(C2(c3cccc(NC(=O)c4ccccn4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O | null |
[O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch2][Ring1][N][C][C][=C][C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C] | O=C(NCC1CCCCC1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C | 1 | MQOILMOKFLJWRN-UHFFFAOYSA-N | null | null | CHEMBL1821814 | null | 333,152 |
[O][C][=C][Branch1][O][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][Branch2][Branch1][#Branch1][NH2+1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][C][C][C][=C][C][Branch1][Branch1][C][Ring2][Ri... | O1c2c(cc(cc2)CC)C([NH2+]CC(O)C2NC(=O)C=3C=C(N4CCCC4)C(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2 | 1 | NNIPUJZFEKQESE-UHFFFAOYSA-O | null | null | null | CCc1ccc2c(c1)C([NH2+]CC(O)C1Cc3cccc(c3)CCCCn3cc(cc(N4CCCC4)c3=O)C(=O)N1)CC1(CCC1)O2 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][=Branch1][N][=C][Ring1][=Branch2][N][Branch2][Ring1][Ring1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][=Ring1][Branch2][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Br... | Fc1c2c(cc(F)c1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(ccc1)-c1cc(cnc1)C#CC | 1 | MAXMBSSGZYMDKT-UHFFFAOYSA-N | null | null | null | CC#Cc1cncc(-c2cccc(C3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cc(F)cc43)c2)c1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][Branch1][Ring1][C][C][C][C][Ring1][=N][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][... | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1 | 1 | NIJRXGKMRCWJPW-UHFFFAOYSA-O | null | null | null | CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(NC(C)=O)(C(C)CC)C2=O)C1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][Branch1][Ring1][C][C][C][C][Ring1][=N][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][... | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(Oc2ccccc2)C1 | 1 | PVYCGZPNCKAIJN-UHFFFAOYSA-O | null | null | null | CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Oc3ccccc3)C[NH2+]2)C1=O | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][Branch1][Ring1][C][C][C][C][Ring1][=N][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][... | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(Oc2ncccc2)C1 | 1 | KJMWIIZCJOFKRK-UHFFFAOYSA-O | null | null | null | CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Oc3ccccn3)C[NH2+]2)C1=O | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][Branch1][Ring1][C][C][C][C][Ring1][=N][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][... | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCc2cc(ccc2)C(F)(F)F)C1 | 1 | FAJUKEHUTZFPSJ-UHFFFAOYSA-O | null | null | null | CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCc3cccc(C(F)(F)F)c3)C[NH2+]2)C1=O | null |
[O][C][=N][C][=C][Branch2][Branch1][N][C][=C][Ring1][=Branch1][C][Branch2][Ring2][#Branch2][NH2+1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][P][C][C][C][C][=C][C][Branch1][Ring2][C][Ring1][P][=C][C][=C][Ring1][#Branch1][C][=Ring1][P][C][C][Ring2][Ring2][Ring1][C][C][C][Rin... | O1c2ncc(cc2C([NH2+]CC(O)C2NC(=O)C=3C=CC(=O)N(CCCc4cc(C2)ccc4)C=3)CC12CCC2)CC(C)(C)C | 1 | LKMMYWNVZOCACV-UHFFFAOYSA-O | null | null | null | CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C1Cc3cccc(c3)CCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 | null |
[F][C][=C][C][=C][Branch2][Branch1][Branch2][C][=C][Ring1][=Branch1][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1]... | Fc1ccc(cc1CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2)C#C | 1 | GSNQLUPJBZVXTJ-UHFFFAOYSA-O | null | null | null | C#Cc1ccc(F)c(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=Branch1][Ring1][=N][\O][/C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C][Branch1][C][O][C][NH2+1][C]... | Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\O)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | YQQDWRLQYHCVKI-PQKVGRGHSA-O | null | null | null | CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(C(C)=NO)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][N][C][=C][C][=Branch2][Ring1][Branch1][=C][C][N][Branch1][=C][C][=C][Branch1][Branch1][C][C][Ring1][=C][C][Ring1][O][=Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][P][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][=C]... | S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CCC(F)(F)F)Cc1ccccc1)C | 1 | BFPPEQNMYUIWBA-MQNHUJCZSA-O | null | null | null | CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]CCC(F)(F)F)cc31)N(C)S(=O)(=O)CC2 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][=Branch1][N][Branch2][Branch1][#Branch2][C][=C][C][=Branch1][O][=C][C][Branch1][Ring2][O][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1]... | S(=O)(=O)(N(c1cc(cc(OCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C | 1 | JKURHCLTNUAEBX-UHFFFAOYSA-O | null | null | null | CCOc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][Branch1][Ring1][C][C][C][C][Ring1][=N][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][... | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCc2cc(ccc2)C#N)C1 | 1 | WHJDHEFEUPUHMG-UHFFFAOYSA-O | null | null | null | CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCc3cccc(C#N)c3)C[NH2+]2)C1=O | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][#C][C][C][=C][C][Branch1][=C][O][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][#C][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branc... | S1(=O)(=O)CC(Cc2cc(O[C@@H](C(F)(F)F)C)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | ULGBCGLZQYCGRH-UITWYIRLSA-O | null | null | null | CC(Oc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][#Branch1][P][N][Branch1][C][C][C][=C][C][=Branch2][=Branch1][=Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][=Branch1][C][Branch1][C][O][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C]... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C | 1 | YSJJYNYCVZLWDI-UHFFFAOYSA-N | null | null | null | CC(CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(C(=O)NCc1ccccc1)C(C)C | null |
[S][C][=C][N][=C][Ring1][Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][C][C][Branc... | s1ccnc1-c1cc(ccc1)CC(NC(=O)C(O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | AYUUSOCQIYXYAL-UHFFFAOYSA-O | null | null | null | CC(O)C(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][Ring2][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][Branch1][C][\C][=C][\C][O][C][C][Branch1][=Branch1][N][C][Ring1][P][=O][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C... | S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)N[C@H](C\C=C\COCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)c1ccccc1)C | 1 | XYJDOUBLYLOJJL-JOSZLSLZSA-O | null | null | null | CC(C)c1cccc(C[NH2+]CC(O)C2COCC=CCC(c3ccccc3)NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1 | null |
[O][C][=N][C][=C][Branch2][Ring2][P][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#C][C][C][Ring2][Ring1][=C][C][C][C][Ring1][Ring2][C][C][Branch1][C][C][Branch1][C][C][C] | O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)C#C)CC12CCC2)CC(C)(C)C | 1 | NVMABPBDYKXNKD-UHFFFAOYSA-O | null | null | null | C#Cc1cccc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1 | null |
[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][S] | Fc1ccccc1CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | ZAJKCLUZHUAIIX-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1ccccc1F)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[F][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][O][C][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][S] | Fc1cc(ccc1OC)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | RSABACCPSRMLRM-UHFFFAOYSA-O | null | null | null | COc1ccc(CC(NC(C)=O)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1F | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][#Branch1][N][N][Branch1][C][C][C][=C][C][=Branch2][Branch1][P][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][=Branch1][C][Branch1][C][O][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)COCc1ccccc1)C(=O)NC(C)c1ccccc1)C | 1 | VNMYCPDLSFADGH-UHFFFAOYSA-N | null | null | null | CC(CC(O)C(COCc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(C(=O)NCc1ccccc1)C(C)C | null |
[F][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][#C][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][... | Fc1ccc(cc1C#C)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | XMDOGYLRIDFOSQ-UHFFFAOYSA-O | null | null | null | C#Cc1cc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)ccc1F | null |
[S][C][=C][N][=C][Ring1][Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C... | s1ccnc1-c1cc(ccc1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | CATNTJQWQKGLJS-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[F][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][S] | Fc1ccc(cc1C)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | NHIPWBOQIBZBNP-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1ccc(F)c(C)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][... | Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)C(=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | FRLLLZWDYQZXST-UHFFFAOYSA-O | null | null | null | CCCN(CCC)C(=O)c1cc(C(C)=O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][O][N][Branch2][Branch1][#C][C][=C][C][=Branch2][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][... | S(=O)(=O)(N(c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C1CCCC1)c1ccccc1)C | 1 | HGSCTPUCDDAAQZ-UHFFFAOYSA-O | null | null | null | CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(C2CCCC2)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring2][=Branch1][C][C][=C][C][Branch2][Ring1][Ring1][O][C@H1][Branch1][#Branch1][C][O][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring2][Ring1][Ring2][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Bra... | S1(=O)(=O)CC(Cc2cc(O[C@H](COCCOC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | UFTQHVSGRKPXMV-JNOLYCNWSA-O | null | null | null | COCCOCC(Oc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F | null |
[S][C][=C][N][=C][Ring1][Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C... | s1ccnc1-c1cc(ccc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | JVNKLECJDZSZDR-UHFFFAOYSA-O | null | null | null | COCC(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][Branch1][Ring1][C][C][C][C][Ring1][=N][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][... | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]Cc2c(C1)cccc2OC | 1 | PBXQNTXVQOUXNO-UHFFFAOYSA-O | null | null | null | CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3cccc(OC)c3C[NH2+]2)C1=O | null |
[F][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][S] | Fc1ccc(cc1OC)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | DTZPIFYDDLMENC-UHFFFAOYSA-O | null | null | null | COc1cc(CC(NC(C)=O)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)ccc1F | null |
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