mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC(=CC=C1CC[NH2+]CC2=CC(=C(C=C2)O)O)O</smiles> is an organic cation obtained by protonation of the secondary amino group of norbelladine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a norbelladine.
The molecule <smiles>C1(C(NC(=C1O)O)CC=2C=CC(=CC2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)C</smiles> is published in DOI:10.1039/d0sc01172j. Its functional parent is (beta-D-glucosyl)-O-mycofactocinone. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)[O-]</smiles> is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of luteolin 7-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a luteolin 7-O-beta-D-glucoside.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> is LSM-41791. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC([CH2-])C(=O)[CH2-].CC([CH2-])C(=O)[CH2-].[NH4+].[NH4+].O.O.[Ti+2]</smiles> is a bisammonium salt of a titanium coordination entity in which the titanium central atom is coordinated to two 2-methyl-3-oxobutane-1,4-diyl bidentate ligands and two hydroxy groups. It is a titanium coordination entity and an ammonium salt.
The molecule <smiles>[C@@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@@H](C(=O)[O-])O)O</smiles> is a dicarboxylic acid dianion that is the conjugate base of galactarate(1-). It has a role as a human metabolite. It is a galactaric acid anion and a dicarboxylic acid dianion. It is a conjugate base of a galactarate(1-).
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)CO)O)O</smiles> is a glycosylgalactose derivative consisting of D-galactose having a beta-D-N-acetylgalactosaminyl residue attached at the 4-position. It is an amino disaccharide and a glycosylgalactose derivative.
The molecule <smiles>[H]C(\C=C/CCCCCCCC(O)=O)=C1O[C@H]1C\C=C/CC</smiles> is A long-chain trienoic fatty acid consisting of octadecanoic acid having the three double bonds at positions 9, 11 and 15 as well as an epoxy ring linking positions 12 and 13. Its functional parent is 9,11,15-octadecatrienoic acid. It is a conjugate acid of (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as epoxy fatty acid, trienoic fatty acid.
The molecule <smiles>C[C@]1([C@H](C[C@@H]2[C@@]([C@H]1O)([C@@H]([C@H]([C@H](O2)O)O)O)O)O)O</smiles> is a heptol that is 6-methylhexahydro-1-benzopyran carrying seven hydroxy substituents located at positions 2, 3, 4, 4a, 5, 6 and 7. It is a heptol, an organic heterobicyclic compound and a lactol.
The molecule <smiles>CC(C)(C)N1N=C(CC2=CC3=C(C=CC=C3)C=C2)C2=C1N=CN=C2N</smiles> is protein kinase inhibitor of SNF1 analog sensitive allele. It is also related to or classified as naphthalenes, pyrazolopyrimidine.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC5=C(C=C4)OCO5</smiles> is N-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>ClC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1</smiles> is A chlorophenylethylene that is chloroethene in which the methylene hydrogens are replaced by 4-chlorophenyl groups. It has the role of environmental contaminant. It is also related to or classified as chlorophenylethylene, monochlorobenzenes.
The molecule <smiles>C[C@@H](C(=O)O)OP(=O)(O)O</smiles> is the (S)-enantiomer of 2-phospholactic acid. It is a carboxyalkyl phosphate and a 2-phospholactic acid. It is a conjugate acid of a 2-phospho-L-lactate and a 2-phosphonato-L-lactate(3-).
The molecule <smiles>CC1(C)OB(OC1(C)C)C1=CC=C(\C=C\C2=CC3=CC(Cl)=CC(Cl)=C3OC2C2=CC=CC=C2)C=C1</smiles> is A member of the class of chromenes that is 2H-chromene substituted at positions 2,3,6 and 8 by phenyl, 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl, chloro and chloro groups, respectively. It is a potent retinoic acid receptor alpha agonist (Kd = 14nM) designed for the treatment of kidney disease. It has the role of retinoic acid receptor alpha/beta agonist.   It is also related to or classified as organochlorine compound . It is also related to or classified as benzenes, chromenes, boronate ester, olefinic compound.
The molecule <smiles>CN1CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC</smiles> is LSM-41796. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H]([C@@H]([C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C</smiles> is a steroid glucuronide anion that is the conjugate base of hyocholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a hyocholic acid 24-O-(beta-D-glucuronide).
The molecule <smiles>CCC(=O)NC[C@H]1[C@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> is N-[[(2R,3R,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]propanamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C(CC(=O)NCCNC(=O)C[C@](CC(=O)NC[C@@H](C(=O)O)N)(C(=O)O)O)C(=O)C(=O)O</smiles> is a siderophore composed from L-2,3-diaminopropionic acid, citric acid, 1,2-diaminoethane and alpha-ketoglutaric acid units. It has a role as a siderophore and a bacterial metabolite. It is a tertiary alcohol, a tricarboxylic acid amide, an oxo carboxylic acid and a tricarboxylic acid. It derives from a citric acid. It is a conjugate acid of a staphyloferrin B(2-).
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O)O[C@H](CO)C(=O)O)COP(=O)(O)OCCCCCN)O)CO)O)O</smiles> is a disaccharide derivative consisting of an N-acetyl-alpha-D-glucosaminyl residue linked (1->3) to an alpha-D-glucoside residue, the anomeric carbon of which is linked to O-2 of D-glyceric acid and the O-6 of which is connecteded via a phospho linkage to a 5-aminopentyl group.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,15Z)-3-hydroxytetracosenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,15Z)-3-hydroxytetracosenoyl-CoA(4-).
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O</smiles> is a flavone C-glycoside that is luteolin substituted by a 2'-O-alpha-L-rhamnopyranosyl-(1''->2')-alpha-L-arabinopyranosyl residue at position 6. It has been isolated from the leaves and roots of Petrorhagia velutina. It has a role as a plant metabolite. It is a flavone C-glycoside, a tetrahydroxyflavone and a disaccharide derivative. It derives from a luteolin.
The molecule <smiles>CS(=O)(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=C3F)C4=CC=CC=C4)CO</smiles> is (2-fluorophenyl)-[(2R,3R)-2-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)[O-])C(=O)N</smiles> is an organosulfate oxoanion that is the conjugate base of avibactam, obtained by deprotonation of the sulfo group. It is a conjugate base of an avibactam.
The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C3C[C@H](C[C@@H](C3)O)O)C</smiles> is a seco-cholestane and a hydroxy seco-steroid. It has a role as an antiparathyroid drug. It derives from a vitamin D2.
The molecule <smiles>C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C(=CC=C4)O</smiles> is a hydroxychrysene that is chrysene in which the hydrogen at position 4 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite.
The molecule <smiles>COC(=O)C1=CC=C(C=C1)CN2C[C@@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is 4-[[(6S,7R,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-4-yl]methyl]benzoic acid methyl ester. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CN(C)CC(=O)N1[C@H]([C@H](C12CN(C2)CCC(F)(F)F)C3=CC=CC=C3)CO</smiles> is 2-(dimethylamino)-1-[(2R,3R)-2-(hydroxymethyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC/C=C\\CCO</smiles> is a hex-3-en-1-ol in which the double bond adopts a Z-configuration. Also known as leaf alcohol, it is emitted by green plants upon mechanical damage. Used as a flavourant in tea. It has a role as an insect attractant, a plant metabolite and a fragrance.
The molecule <smiles>CC(=O)[C@H](CCCCN)NS(=O)(=O)c1ccc(C)cc1</smiles> is A methyl ketone that is L-lysine with an alpha-amine hydrogen substituted with a 4-methylbenzenesulfonamide (tosyl) group and a methyl group replacing the hydroxy of the carboxylic acid. It has the role of metabolite. Its functional parent is L-lysine. It is also related to or classified as primary amine . It is also related to or classified as sulfonamide . It is also related to or classified as methyl ketone.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O</smiles> is a polyacyl alpha,alpha-trehalose derivative that is 2'-sulfo-alpha,alpha-trehalose carrying palmitoyl and stearoyl groups at positions 2 and 3 respectively. It has a role as a bacterial metabolite. It is a polyacyl alpha,alpha-trehalose derivative, a sulfoglycolipid and a trehalose sulfate. It is a conjugate acid of a 2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose(1-).
The molecule <smiles>NC1CC(=O)N(CC(O)=O)C1=O</smiles> is (3-amino-2,5-dioxopyrrolidin-1-yl)acetic acid. Its functional parent is acetic acid. It is also related to or classified as dicarboximide . It is also related to or classified as pyrrolidinone, aminopyrrolidine.
The molecule <smiles>CS(=O)(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6S,7S,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@]12CC[C@@H]3[C@]4(CC[C@@H](C[C@H]4C[C@H]5[C@]3([C@]1(CC[C@@H]2C6=CC(=O)OC6)O)O5)O)C</smiles> is a member of the class of cardenolides that is 7,8-epoxycard-20(22)-enolide substituted by hydroxy groups at positions 3 and 14 (the 3beta,5beta,7beta stereoisomer). It has a role as an antineoplastic agent and a metabolite. It is a member of cardenolides, a secondary alcohol, a tertiary alcohol, an epoxy steroid, a 3beta-hydroxy steroid and a 14beta-hydroxy steroid.
The molecule <smiles>O([C@@H]1[C@H](OC(O)[C@@H]([C@H]1O)O)CO)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(C)=O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)[O-])O</smiles> is major species at pH 7.3. It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)O)OC(CO)C(C2=CC(=C(C=C2)O)OC)OS(=O)(=O)O</smiles> is a guaiacyl lignin that is ferulic acid in which the phenolic hydrogen is replaced by a sulfoguaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is an alkyl sulfate, a guaiacyl lignin, a methoxycinnamic acid, a primary alcohol and a member of guaiacols. It derives from a ferulic acid and a guaiacylglycerol.
The molecule <smiles>C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C</smiles> is A retinoid that consists of all-trans-retinol having a hydroxy substituent at position 3 on the cyclohexenyl ring. Its functional parent is all-trans-retinol. It is also related to or classified as diol . It is also related to or classified as retinoid .
The molecule <smiles>CCS(=O)(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CCCCC4</smiles> is (6R,7R,8S)-7-[4-(1-cyclohexenyl)phenyl]-4-ethylsulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/[C@@H]1[C@H](C=CC1=O)C/C=C\\CCCC(=O)O)O</smiles> is a member of the class of prostaglandins J that is (5Z,9Z,13E,17Z)-prostatetraenoic acid carrying hydroxy and oxo substituents at positions 11 and 15 respectively. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite and an antineoplastic agent. It is a prostaglandins J and a secondary allylic alcohol. It is a conjugate acid of a prostaglandin J3(1-).
The molecule <smiles>CCC(COC(CCCCC)=O)C</smiles> is 2-methylbutyl hexanoate. Its functional parent is 2-methylbutan-1-ol. It is also related to or classified as hexanoate ester .
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)O)N</smiles> is a tripeptide composed of two L-leucine units joined to L-asparagine by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-asparagine.
The molecule <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4)O</smiles> is (8R,9S,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3</smiles> is a member of the class of phenylureas that is urea which is substituted by p-chlorobenzyl and cyclopentyl groups at position 1 and a phenyl group at position 3. A fungicide used to control diseases caused by Rhizoctonia solani and Pellicularia spp. It is not highly toxic to mammals but is moderately toxic to birds, most aquatic organisms, honeybees and earthworms. It has a role as an antifungal agrochemical. It is a member of monochlorobenzenes and a member of phenylureas. It derives from an aniline.
The molecule <smiles>[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C</smiles> is A tetracyclic diterpenoid isolated originally from the bark of the Pacific yew tree, Taxus brevifolia. It is a mitotic inhibitor used in cancer chemotherapy. Note that the use of the former generic name 'taxol' is now limited, as Taxol is a registered trade mark. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of microtubule-stabilising agent. It has the role of human metabolite. Its functional parent is baccatin III. It is also related to or classified as taxane diterpenoid, tetracyclic diterpenoid.
The molecule <smiles>CC1([C@@H](N[C@H](S1)C2C(=O)NC(C(=O)N2)C3=CC=C(C=C3)O)C(=O)O)C</smiles> is a member of the class of 2,5-diketopiperazines obtained via autoaminolysis of amoxicillin. It has a role as an allergen. It is a thiazolidinemonocarboxylic acid and a member of 2,5-diketopiperazines. It derives from an amoxicillin.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CC=C4</smiles> is 1-[(3R,9R,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)C(C(=O)NC(C1CC(C2N1C2)NC(N)=N)C(=O)O)N</smiles> is A dipeptide antibiotic containing an azabicyclohexane ring system that exhibits potent in vitro activity against Penicillium oxalicum and Staphylococcus aureus. It inhibits semi-conservative DNA replication by causing accumulation of 34S DNA species. It has the role of antibacterial agent. It has the role of DNA synthesis inhibitor. It has the role of bacterial metabolite. It is also related to or classified as alkaloid .   It is also related to or classified as dipeptide . It is also related to or classified as aziridines, pyrrolidines.
The molecule <smiles>CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)N)C(=O)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-glutamine. It is a dipeptide and an acetamide.
The molecule <smiles>O=C(SCCNC(=O)C)C=CCCCCCCCCCCCCC</smiles> is A thioester resulting from the formal condensation of the carboxy group of (E)-hexadec-2-enoic acid with the thiol group of N-acetylcysteamine. Its functional parent is (E)-hexadec-2-enoic acid. Its functional parent is N-acetylcysteamine.  It is also related to or classified as thioester . It is also related to or classified as acetamides.
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2</smiles> is an N-sulfonylurea that is 1-tosylurea in which a hydrogen attached to the nitrogen at position 3 is replaced by an azepan-1-yl group. A hypoglycemic agent, it is used for the treatment of type 2 diabetes mellitus. It has a role as a hypoglycemic agent and a potassium channel blocker.
The molecule <smiles>CCC(=O)N1CC2(C1)[C@H]([C@H](N2S(=O)(=O)C)CO)C3=CC=C(C=C3)C=CC</smiles> is LSM-41809. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C/C(=C\\CO)/CC[C@@H]1C(=C)C[C@H]([C@@H]2[C@@]1(CCC[C@@]2(C)C(=O)O)C)OC(=O)C3=CC=CC=C3</smiles> is a diterpenoid isolated from Scoparia dulcis and has been shown to exhibit inhibitory activity against beta-glucuronidase from bovine liver. It has a role as a metabolite and an EC 3.2.1.31 (beta-glucuronidase) inhibitor. It is a diterpenoid, a benzoate ester, a hydroxy monocarboxylic acid, a primary alcohol and a carbobicyclic compound.
The molecule <smiles>C1CC1CC(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F</smiles> is (6R,7R,8R)-4-(2-cyclopropyl-1-oxoethyl)-7-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1CCC(CC1)C(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is 4-[4-[(6R,7R,8S)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CN=CC=C3)O)O[C@@H]1CC(=O)NCC4CC4</smiles> is 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(3-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclopropylmethyl)acetamide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@H](C4=CC(=O)CC[C@]34C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is a steroid saponin that is 6beta-hydroxytestosterone attached to a alpha-D-glucopyranosyl residue at position 6 via glycosidic linkage. It has a role as a Daphnia magna metabolite. It is a steroid saponin, a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid, an alpha-D-glucoside and a monosaccharide derivative. It derives from a 6beta-hydroxytestosterone.
The molecule <smiles>C[C@@H]([C@H](N)C(O)=O)C(O)=O</smiles> is an aspartic acid derivative having a 3-methyl substituent. It is a conjugate acid of threo-3-methyl-L-aspartate(1-). It is also related to or classified as amino dicarboxylic acid, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)[O-])SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is a prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (S)-PGA2-S-glutathione conjugate; major species at pH 7.3. It derives from a prostaglandin A2(1-) and a glutathionate(1-). It is a conjugate base of a (S)-PGA2-S-glutathione conjugate.
The molecule <smiles>CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C</smiles> is cyphenothrin. It has the role of agrochemical. It has the role of pyrethroid ester insecticide. Its functional parent is chrysanthemic acid. It is also related to or classified as cyclopropanecarboxylate ester.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)O[C@@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)CO)O)NC(=O)C)NC(=O)C)O)O)O</smiles> is a branched amino pentasaccharide comprising a linear chain of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-alpha-D-galactosaminyl residues, linked (2->3), (1->4) and (1->3) respectively, with an alpha-L-fucosyl residue linked to the N-acetyl-beta-D-glucosaminyl residue. It derives from an alpha-L-Fucp-(1->3)-[beta-D-Galp(1->4)]-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc.
The molecule <smiles>Cl.[H][C@@]12[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C</smiles> is the hydrochloride salt of colforsin daropate. It is a drug used for the treatment of acute heart failure. It directly stimulates adenylate cyclase and produces positive inotropic and vasodilator effects accompanied by the increase in cellular cAMP. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of cardiotonic drug. It has the role of adenylate cyclase agonist. It is also related to or classified as hydrochloride.
The molecule <smiles>C(C#N)[C@@H](C(=O)[O-])N</smiles> is the conjugate base of 3-cyano-L-alanine; major species at pH 7.3. It is a L-alpha-amino acid anion and a cyanoamino acid anion. It is a conjugate base of a 3-cyano-L-alanine and a 3-cyano-L-alanine zwitterion.
The molecule <smiles>C1=CC2=C(C=C1O)C(=CN2)CC(=O)[O-]</smiles> is the indol-3-yl carboxylic acid anion formed by loss of a proton from the carboxy group of (5-hydroxyindol-3-yl)acetic acid; principal microspecies at pH 7.3 It has a role as a human metabolite. It is a conjugate base of a (5-hydroxyindol-3-yl)acetic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C(=C/CNC1=NC=NC2=C1N(C=N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/CO</smiles> is an N-glycosylzeatin that is cis-zeatin having a beta-D-glucopyranosyl residue attached at position N-7. It has a role as a plant metabolite. It is a glucosyl-N(6)-isopentenyladenine and a N-glycosylzeatin.