mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bkos#1. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(Oc1cc(Cl)c(Cl)cc1Cl)C(O)=O</smiles> is Fenoprop. It has the role of phenoxy herbicide. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>Oc1ccc(cc1)-c1cc(=O)c2ccc(O)cc2o1</smiles> is A dihydroxyflavone in which the two hydroxy substituents are located at positions 4' and 7. It has the role of metabolite. It is also related to or classified as dihydroxyflavone.
The molecule <smiles>COc1ccc(cc1O)-c1cc(=O)c2c(O)c(OC)c(O)c(OC)c2o1</smiles> is A trihydroxyflavone that is 5,7,3'-trihydroxyflavone with methoxy substituents at positions 6, 8 and 4' respectively. It has the role of metabolite. It is also related to or classified as trihydroxyflavone, trimethoxyflavone.
The molecule <smiles>O=C1O[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCC[C@@H](C=C1)O)C)C)CC(C)C</smiles> is Aspochalasin J. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1</smiles> is an organic heterotetracyclic compound resulting from the partial hydrogenation of the 1,3-diene moiety of beta-erythroidine to give the corresponding 2-ene. It has the role of nicotinic antagonist. Its functional parent is beta-erythroidine. It is also related to or classified as delta-lactone . It is also related to or classified as organic heterotetracyclic compound, tertiary amino compound.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#18-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>OC(=O)C1=CC=C(CN2CCC(CN[C@@H]3C[C@H]3C3=CC=CC=C3)CC2)C=C1</smiles> is A member of the class of piperidines that is piperidine substituted by (4-carboxyphenyl)methyl and {[(1R,2S)-2-phenylcyclopropyl]amino}methyl groups at positions 1 and 4, respectively. It is a potent and irreversible inhibitor of lysine specific demethylase 1 (LSD1, also known as KDM1A). It was under clinical investigation for the treatment of acute myeloid leukaemia and small cell lung carcinoma. It has the role of EC 1.14.99.66 (lysine-specific histone demethylase 1A) inhibitor. It has the role of antineoplastic agent. It is also related to or classified as benzoic acids, monocarboxylic acid, piperidines, secondary amino compound, tertiary amino compound, cyclopropanes, benzenes.
The molecule <smiles>C1=CC(C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)OC(C)=O)(C=4[C@@](CC3)([C@@](CC4)(C(CO)C[C@H]([C@H]5C(C)(C)O5)O)[H])C)C)[H])C)[H])(C)C)=O</smiles> is (1S,3bR,4R,5aR,9aR,9bR,11aS)-1-[(4R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-1,4-dihydroxybutan-2-yl]-3b,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl acetate.  It is also related to or classified as epoxide .  It is also related to or classified as acetate ester . It is also related to or classified as tetracyclic triterpenoid, organic heteropentacyclic compound.
The molecule <smiles>O=C1C(C2=C(O)C=C(O)C=3C2=CC=4O[C@@H](C)CC(C4C3O)=O)=C5C(=C(O)C6=C(O)C(C)=C(OC6=C5)C)C(=C1)O</smiles> is Ustilaginoidin O. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bkos#18. It is also related to or classified as organic molecular entity.
The molecule <smiles>Cc1cc(O)ccc1[N+]([O-])=O</smiles> is A C-nitro compound in which the nitro group is attached at C-4 of m-cresol. Its functional parent is m-cresol. It is also related to or classified as 4-nitrophenols.
The molecule <smiles>CC(CN1CCCC1)C(=O)C1=CC=C(C=C1)C(F)(F)F</smiles> is an aromatic ketone that is (trifluoromethyl)benzene in which the hydrogen at position 4 is replaced by a 2-methyl-3-(pyrrolidin-1-yl)propanoyl group. It is also related to or classified as pyrrolidines, tertiary amino compound, aromatic ketone, (trifluoromethyl)benzenes.
The molecule <smiles>O=C1C2=C(C(O)=CC=C2)C(=O)[C@@H]3[C@]1([C@H]4OC(=O)C[C@H]4O[C@]35O[C@H](CC([C@@H]5O)=O)C)CC(=O)C</smiles> is Griseusin G. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#18. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=C)C1CCC(C(=O)C1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-isopropenyl-2-oxocyclohexane-1-carboxylic acid. It has the role of mouse metabolite. Its functional parent is cyclohexane-1-carbonyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as acyl-CoA .
The molecule <smiles>C[C@H]([NH3+])C(O)=O</smiles> is the L-enantiomer of alaninium. It has the role of fundamental metabolite. It is a conjugate acid of L-alanine. It is also related to or classified as alaninium .
The molecule <smiles>O=C1C(=C(OC)C2=C(O)C3=C(O)C=C(OC3=CC2=C1)C)C4=C5O[C@](O)(CC(C5=C(O)C=6C4=CC(OC)=CC6OC)=O)C</smiles> is Nigerasperone C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C)OC(=O)CCCCC(=O)OC(C)C</smiles> is Diisopropyl adipate. It is also related to or classified as isopropyl ester . It is also related to or classified as fatty acid ester .
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#16-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C</smiles> is Diisooctyl phthalate.  It is also related to or classified as diester . It is also related to or classified as phthalate ester.
The molecule <smiles>S1SC[C@H]2N(C[C@@H]3N([C@@H]([C@H]4N=C(C5=C(O)C=CC=C5)OC4)SC3)C)C([C@@H](C1)N(C[C@@H]6N([C@H]([C@H]7N=C(C8=C(O)C=CC=C8)OC7)SC6)C)C2=O)=O</smiles> is Tetroazolemycin B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COP(=S)(OC)Oc1ccc(c(C)c1)[N+]([O-])=O</smiles> is an organic thiophosphate that is O,O-dimethyl O-phenyl phosphorothioate substituted by a methyl group at position 3 and a nitro group at position 4. It has the role of acaricide. It has the role of insecticide. It has the role of agrochemical. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is 4-nitro-m-cresol. It is also related to or classified as C-nitro compound, organic thiophosphate.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bkos#16. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(C)=CCC\C(C)=C/CC[C@@](C)(O)C=C</smiles> is A (6Z)-nerolidol in which the hydroxy group at positon 3 adopts an R-configuration. It is also related to or classified as (6Z)-nerolidol .
The molecule <smiles>C[C@H](O)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N</smiles> is major microspecies at pH 7.3. Its functional parent is adenosine 5'-monophosphate. Its functional parent is (S)-lactate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCC=CCC=O</smiles> is A hexenal carrying an unsaturation at position 3. It is also related to or classified as hexenal.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#16. It is also related to or classified as organic molecular entity.
The molecule <smiles>O(C(C(OC(=O)CC(CC(O)=O)C(O)=O)C(CCCC)C)CC(CC(O)CCCCCCC(O)C([N+]=1C=C(O)C=CC1)C)C)C(=O)CC(CC(O)=O)C(O)=O</smiles> is Fumonisin FP3. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O=C(OC)C1=C(C=C(CCC)N=C1)/C=C(/C(=O)C)\CC(=O)CCCCCCC</smiles> is methyl 4-[(E)-2-acetyl-4-oxoundec-1-enyl]-6-propylnicotinate. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#14-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CS(=O)c1ccc(O)cc1</smiles> is 4-(methylsulfinyl)phenol. It is also related to or classified as sulfoxide . It is also related to or classified as phenols .
The molecule <smiles>CC(C)=CCC\C(C)=C/CC[C@](C)(O)C=C</smiles> is A (6Z)-nerolidol in which the hydroxy group at positon 3 adopts an S-configuration. It is also related to or classified as (6Z)-nerolidol .
The molecule <smiles>O=C1N(O)[C@H](C(=O)N[C@H]1C)CC=2C3=C(C(=CC=C3)CC=C(C)C)NC2</smiles> is 14-hydroxyterezine D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Clc1cccc(-c2c[nH]cc2C#N)c1Cl</smiles> is A member of the class of pyrroles carrying cyano and 2,3-dichlorophenyl substituents at positions 3 and 4 respectively. A fungicide used mainly to control seed-borne pathogens in cereal crops. It has the role of antifungal agrochemical. It is also related to or classified as nitrile . It is also related to or classified as dichlorobenzene . It is also related to or classified as pyrroles.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bkos#14. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O</smiles> is fensulfothion. It has the role of nematicide. It has the role of agrochemical. It has the role of avicide. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is 4-(methylsulfinyl)phenol. It is also related to or classified as sulfoxide . It is also related to or classified as organothiophosphate insecticide, organic thiophosphate.
The molecule <smiles>C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O</smiles> is an ammonium ion that is the trication of hygromycin B arising from protonation of the three amino groups; major species at pH 7.3. It is a conjugate acid of hygromycin B. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>O=C1O[C@@H](C(=O)N(CC(=O)NC2=C(C(NC3=C1C=CC=C3)=O)C=CC=C2)C)CC4=CC=CC=C4</smiles> is Clavatustide B. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#14. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC(C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)OC(C)=O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)=O</smiles> is 7-acetyl-epi-neemfruitin B.  It is also related to or classified as epoxide . It is also related to or classified as acetate ester . It is also related to or classified as tetracyclic triterpenoid, organic heterohexacyclic compound.
The molecule <smiles>C[C@@H](O)[C@@H]([NH3+])[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](OP(OP(=O)([O-])OC[C@H]2O[C@@H](N3C=4N=C(N)NC(=O)C4N=C3)[C@H](O)[C@@H]2O)(=O)[O-])O1</smiles> is major microspecies at pH 7.3. It is also related to or classified as GDP-hexose . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>C1[C@@H]2[NH+]3CC[C@@]42[C@H]5N(C=6C4=CC(=C(C6)OC)OC)C(C[C@H]7[C@@H]5[C@@H]1C(=CCO7)C3)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as indole alkaloid cation.
The molecule <smiles>S([C@@]12C(=O)C3=C(C(O)=CC=C3)C([C@@]1(O)[C@H](O[C@@H](C2)CC(=O)O)CCC)=O)C[C@H](NC(=O)C)C(=O)O</smiles> is Frenolicin C. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>OC(=O)c1ccccc1Nc1ccccc1</smiles> is an aminobenzoic acid that is the N-phenyl derivative of  anthranilic acid. It acts as a parent skeleton for the synthesis of several non-steroidal anti-inflammatory drugs. It has the role of membrane transport modulator. Its functional parent is anthranilic acid. It is also related to or classified as aminobenzoic acid, secondary amino compound.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#12-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O</smiles> is an ether that is the 2-acetyl-4-(butanoylamino)phenyl ether of the primary hydroxy group of 3-(propan-2-ylamino)propane-1,2-diol. It has the role of sympathomimetic agent. It has the role of beta-adrenergic antagonist. It has the role of antihypertensive agent. It has the role of anti-arrhythmia drug.  It is also related to or classified as ether . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as propanolamine . It is also related to or classified as ethanolamines, secondary amino compound, aromatic amide.
The molecule <smiles>Cl[C@@H]1C=C2C(=O)C3=C(O)C4=C(O)C=C3C([C@]2(CC=C(CCC=C(C4)CO)C)OC1(C)C)=O</smiles> is Napyradiomycin 1. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bkos#12. It is also related to or classified as organic molecular entity.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1CCC(=O)NC1=O</smiles> is the uridine derivative obtained by formal hydrogenation of the endocyclic double bond in the uracil ring. It has the role of biomarker. It is also related to or classified as uridines.
The molecule <smiles>C[C@@H](O)[C@@H]([NH3+])[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](SC=2NC=C(C[C@@H](C(=O)[O-])[N+](C)(C)C)N2)O1</smiles> is major microspecies at pH 7.3. It is also related to or classified as quaternary ammonium ion . It is also related to or classified as S-glycosyl compound, monosaccharide derivative.
The molecule <smiles>O=C1C(C2=CC(OC3OC(C(O)C(C3O)O)C)=C(O)C=C2)=COC4=C1C=CC(=C4)O</smiles> is N99-596 A. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#12. It is also related to or classified as organic molecular entity.
The molecule <smiles>[NH3+][C@@H]1c2ccc(OS([O-])(=O)=O)c(Oc3cc(O)cc(c3)[C@@H]3NC(=O)[C@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@@H](NC7=O)C([O-])=O)c5[O-])c(Cl)c4)NC1=O)c2</smiles> is an organic anion obtained by deprotonation of the carboxy, sulfo and one of the hydroxy groups as well as protonation of the amino group of A47934; major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>C[C@H](CN1CCCC1)C(=O)C1=CC=C(C=C1)C(F)(F)F</smiles> is A 2-methyl-3-(pyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-one in which the methyl group at position 2 adopts R-configuration. It is a muscle relaxant and induces ferroptosis in cancer cells. It has the role of ferroptosis inducer. It has the role of antineoplastic agent. It has the role of calcium channel blocker. It has the role of voltage-gated sodium channel blocker. It has the role of muscle relaxant. It is also related to or classified as 2-methyl-3-(pyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-one .
The molecule <smiles>P(=O)(OCC(OC(=O)C(O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC)(OCCNC=1C2=C(O)C=3C(=O)C4=C(O)C=CC=C4C(C3C(=C2C(C(=O)OC)=C(C1)CC)O)=O)O</smiles> is Kyanomycin. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#10-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CSc1ccc(O)cc1C</smiles> is 4-(methylsulfanyl)-m-cresol. Its functional parent is m-cresol. It is also related to or classified as phenols . It is also related to or classified as aryl sulfide.
The molecule <smiles>[H]P(O)(=O)OP([H])(O)=O</smiles> is diphosphonic acid. It is a conjugate acid of diphosphonate(1-). It is also related to or classified as phosphorus oxoacid, acyclic phosphorus acid anhydride.
The molecule <smiles>OC(=O)c1cccc(F)c1</smiles> is A fluorobenzoic acid that is benzoic acid substituted by a fluoro group at position 3. It is a conjugate acid of 3-fluorobenzoate. It is also related to or classified as fluorobenzoic acid.
The molecule <smiles>COP(=S)(OC)Oc1ccc(SC)c(C)c1</smiles> is an organic thiophosphate that is O,O-dimethyl hydrogen phosphorothioate in which the hydrogen atom of the hydroxy group is replaced by a 3-methyl-4-(methylsulfanyl)phenyl group. It exhibits  acaricidal and insecticidal activities. It has the role of acaricide. It has the role of insecticide. It has the role of agrochemical. It has the role of avicide. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is 4-(methylsulfanyl)-m-cresol. It is also related to or classified as organic thiophosphate.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bkos#10. It is also related to or classified as organic molecular entity.
The molecule <smiles>N[C@@H](Cc1ccc([O])cc1)C(O)=O</smiles> is L-tyrosinyl radical. Its functional parent is L-tyrosine. It is also related to or classified as tyrosinyl radical .
The molecule <smiles>Cl[H].CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O</smiles> is the hydrochloride salt of acebutolol, prepared using equimolar amounts of acebutolol and hydrogen chloride. It has the role of sympathomimetic agent. It has the role of beta-adrenergic antagonist. It has the role of antihypertensive agent. It has the role of anti-arrhythmia drug. It is also related to or classified as hydrochloride.
The molecule <smiles>O=C(O)/C=C/C=C/[C@H]1O[C@H]2[C@](OCC[C@H]2C)(C)[C@H]3[C@@H]([C@@H]1O)[C@H]4[C@@H](CC(C)=CC4)C=C3C</smiles> is Pyrenulic acid D. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C</smiles> is Diisodecyl phthalate.  It is also related to or classified as diester . It is also related to or classified as phthalate ester.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#10. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC[C@H]1C[C@@H](C)C(=O)\C=C\C(C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H]([C@H]1O)[NH+](C)C</smiles> is an organic cation that is the conjugate acid of 5-O-beta-D-mycaminosyltylactone, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of 5-O-beta-D-mycaminosyltylactone. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>BrC1=C(O)C=2C(=O)C=3O[C@]([C@@H]4CCC(=C[C@@H]4C3C(C2C=C1O)=O)C)(CCC=C(C)C)C</smiles> is Isomarinone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkos#1. It is also related to or classified as organic molecular entity.
The molecule <smiles>OC(=O)Cc1cnc[nH]1</smiles> is A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by an imidazol-5-yl group. It has the role of metabolite. Its functional parent is acetic acid. It is also related to or classified as imidazoles, monocarboxylic acid.
The molecule <smiles>OC(=O)CC1=NCN=C1</smiles> is an imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2H-imidazol-4-yl group. It has the role of metabolite. Its functional parent is acetic acid. It is also related to or classified as imidazoles, monocarboxylic acid.
The molecule <smiles>O=C1N2[C@H](C(=O)O[C@H]([C@@H](C[C@H]3C[C@@H](OC)[C@H](OC(=O)C(CO)(CO)C)CC3)C)CC(=O)[C@@H](C=C([C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@@H](C=CC=CC=C([C@H](C[C@H]4O[C@](C1=O)(O)[C@@H](CC4)C)OC)C)CC)C)C)CCCC2</smiles> is Homotemsirolimus B. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>CNC(=O)CSP(=S)(OC)OC</smiles> is A monocarboxylic acid amide that is N-methylacetamide in which one of the hydrogens of the methyl group attached to the carbonyl moiety is replaced by a (dimethoxyphosphorothioyl)sulfanediyl group. It has the role of acaricide. It has the role of insecticide. It has the role of agrochemical. It has the role of xenobiotic. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of environmental contaminant. Its functional parent is N-methyl-2-sulfanylacetamide. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as organic thiophosphate.
The molecule <smiles>C[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34</smiles> is conjugate base of bkas#9-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CNC(=O)CS</smiles> is A monocarboxylic acid amide resulting from formal condensation between mercaptoacetic acid and methylamine. Its functional parent is acetamide. It is also related to or classified as monocarboxylic acid amide .
The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@@H]1CC(C)C)CCC2</smiles> is Cyclo(D)-Pro-(D)-Leu. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34</smiles> is coA ester of bkas#9. It is also related to or classified as organic molecular entity.