mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)[NH2+]C)O)[NH3+])[NH3+])[NH3+])[NH2+]C</smiles> is major species at pH 7.3. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCC[C@H](O)[C@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)\C=C\C=C\C=C/C\C=C/CCCC(O)=O</smiles> is A leukotriene that is the 14R-(S-glutathionyl),15S-hydroxy derivative of (5Z,8Z,10E,12E)-icosa-7,9,11,14-tetraenoic acid. It has the role of metabolite. Its functional parent is glutathione. Its functional parent is (5Z,8Z,10E,12E)-icosatetraenoic acid.  It is also related to or classified as leukotriene . It is also related to or classified as eoxin.
The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N)O</smiles> is a dipeptide composed of L-threonine and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-threonine and a L-histidine.
The molecule <smiles>NC(=O)C1=C[NH+]([C@@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is the anion of (6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide arising from deprotonation of both OH groups of the diphosphate moiety. It is a conjugate acid of (S)-NADHX(2-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@H](O4)OP(=O)([O-])[O-])O)O)O)O)N</smiles> is tetraanion of ADP-D-ribose 1''-phosphate arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of an ADP-D-ribose 1''-phosphate.
The molecule <smiles>CC1=NC=C(C(=C1O)CN)CO.Cl</smiles> is a hydrochloride obtained by combining pyridoxamine with one molar equivalent of hydrochloric acid. Used for treatment of diabetic nephropathy. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a human metabolite, a plant metabolite, a mouse metabolite, an iron chelator and a nephroprotective agent. It contains a pyridoxaminium(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)NC(=O)C)O)CO)COS(=O)(=O)O)O)O</smiles> is an amino disaccharide that consists of N-acetyl-D-glucosamine having an N-acetyl-6-O-sulfo-beta-D-galactosaminyl residue attached at O-4. It is an amino disaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
The molecule <smiles>CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C\[C@@H](O)CCCC(O)=O</smiles> is A leukotriene that is the 6-trans-isomer of leukotriene B4. Its functional parent is icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of 6-trans-leukotriene B4(1-).  It is also related to or classified as long-chain fatty acid . It is also related to or classified as leukotriene . It is also related to or classified as hydroxy polyunsaturated fatty acid, dihydroxy monocarboxylic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)CO)NC(=O)C)CO)O)O</smiles> is a branched heptasaccharide derivative consisting of three sialyl residues, two galactose residues, one N-acetylglucosamine and a glucose residue at the reducing end.
The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)CO)C)O)Cl)C)F</smiles> is 16alpha-Methylpregna-1,4-diene-3,20-dione bearing hydroxy substituents at the 11beta and 21 positions, fluorine at position 6 and chlorine at position 9. A medium potency corticosteroid, it is used as its 21-O-pivalate or caproate ester for the relief of inflammatory and pruritic (itching) skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is a glucocorticoid, an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid and a primary alpha-hydroxy ketone.
The molecule <smiles>N=1NN=C(C1C2=CC=CC=C2)C3=CC=CC=C3</smiles> is A member of the class of triazoles that is 2H-1,2,3-triazole carrying two phenyl substituents at positions 4 and 5. Its functional parent is 2H-1,2,3-triazole. It is also related to or classified as benzenes, triazoles, ring assembly.
The molecule <smiles>C1=CC=C2C(=C1)C=CC3=C2C=CC(=C3)C4=CC(=NN4C5=CC=C(C=C5)NC(=O)CN)C(F)(F)F</smiles> is a member of the class of pyrazoles that is N-[4-(pyrazol-1-yl)phenyl]glycinamide in which the pyrazole ring is substituted at positions 3 and 5 by trifluoromethyl and phenanthrene-2-yl groups respectively. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyrazoles, a member of phenanthrenes, an organofluorine compound, a glycine derivative, an aromatic amide and an antibiotic antifungal drug.
The molecule <smiles>COc1ccc(CCC(O)=O)cc1OC</smiles> is A monocarboxylic acid that is propanoic acid substituted by a 3,4-dimethoxyphenyl group at position 3. Its functional parent is propionic acid. It is also related to or classified as monocarboxylic acid, dimethoxybenzene.
The molecule <smiles>CC(C)(C(=O)c1cccnc1)c1cccnc1</smiles> is an aromatic ketone that is 3,3-dimethylbutan-2-one in which the methyl groups at positions 1 and 4 are replaced by pyridin-3-yl groups. A steroid 11beta-monooxygenase (EC 1.14.15.4) inhibitor, it is used in the diagnosis of adrenal insufficiency. It has the role of diagnostic agent. It has the role of antimetabolite. It has the role of EC 1.14.15.4 (steroid 11beta-monooxygenase) inhibitor. It is also related to or classified as aromatic ketone.
The molecule <smiles>C1=CC(=CC=C1C(=O)O)S(=O)(=O)O</smiles> is a sulfobenzoic acid in which the sulfonic acid and carboxylic acid groups are in a para-relationship. It derives from a benzoic acid. It is a conjugate acid of a 4-sulfobenzoate(1-) and a 4-sulfonatobenzoate(2-).
The molecule <smiles>O[C@@H](CCCC(O)=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCC(O)=O</smiles> is an octadecatetraenedioic acid obtained by oxidative degradation of leukotriene B4, a process that results in the removal of C19 and C20 with concomitant dioxygenation of C18. It has the role of metabolite. Its functional parent is leukotriene B4. It is also related to or classified as octadecatetraenedioic acid.
The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O)C</smiles> is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a prenyl group at position 3'. It has been isolated from Ficus mucuso. It has a role as a plant metabolite. It derives from an isoflavone.
The molecule <smiles>C1=CC2=C(C=C1C(=O)O)OC(=N2)C3=CC(=CC(=C3)Cl)Cl</smiles> is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole-6-carboxylic acid in which the hydrogen at position 2 is replaced by a 3,5-dichlorophenyl group. Used (as its meglumine salt) for the amelioration of transthyretin-related hereditary amyloidosis. It has a role as a central nervous system drug. It is a member of 1,3-benzoxazoles, a monocarboxylic acid and a dichlorobenzene. It is a conjugate acid of a tafamidis(1-).
The molecule <smiles>C1=NC2=NNN=C2C(=N1)N</smiles> is a triazolopyrimidine that is [1,2,3]triazolo[4,5-d]pyrimidine bearing an amino substituent at position 7. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor and a Mycoplasma genitalium metabolite. It is a member of triazolopyrimidines, an aromatic amine and a nucleobase analogue.
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C=C4)C9=CC=[N+](C=C9)C)N3</smiles> is an organosulfonate salt that is the tetrakis(p-toluenesulfonate) salt of meso-tetrakis(N-methyl-4-pyridyl)porphine. It has a role as an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor, an angiogenesis inhibitor, an antineoplastic agent and a photosensitizing agent. It contains a meso-tetrakis(N-methyl-4-pyridyl)porphine(4+).
The molecule <smiles>O[C@@H](CCCC(O)=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC=O</smiles> is A leukotriene that is leukotriene B4 bearing an additional oxo substituent at position 20. It has the role of metabolite. Its functional parent is icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of 20-oxoleukotriene B4(1-). It is also related to or classified as long-chain fatty acid . It is also related to or classified as leukotriene .   It is also related to or classified as hydroxyaldehyde . It is also related to or classified as polyunsaturated fatty acid, dihydroxy monocarboxylic acid, omega-oxo fatty acid.
The molecule <smiles>C1=CC=C(C=C1)CCO</smiles> is a primary alcohol that is ethanol substituted by a phenyl group at position 2. It has a role as a fragrance, a Saccharomyces cerevisiae metabolite, a plant metabolite, an Aspergillus metabolite and a plant growth retardant. It is a primary alcohol and a member of benzenes.
The molecule <smiles>C=1C=C(C(=CC1)C(C=2C=CC=CC2O)(C)C)O</smiles> is A polyphenol consisting of propane in which both methylene hydrogens at position 2 have been replaced by 2-hydroxyphenyl groups. It is also related to or classified as polyphenol.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#35. It derives from an oscr#35. It is a conjugate acid of an oscr#35-CoA(4-).
The molecule <smiles>Br.Oc1cc2CCN(CC=C)CC(c3ccccc3)c2cc1O</smiles> is A hydrobromide salt prepared from N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. Selective dopamine D1-like receptor partial agonist (IC50 values are 19.7 and 2425 nM for binding to D1-like and D2-like receptors respectively). Centrally active following systemic administration in vivo. It has the role of prodrug. It has the role of dopamine agonist. It is also related to or classified as hydrobromide .
The molecule <smiles>C1=CC=C(C(=C1)N(CC(=O)[O-])CC(=O)[O-])OCCOC2=C(C=CC(=C2)NC(=O)C3=CC4=C(C=C3)C5(C6=CC(=C(C=C6OC7=CC(=C(C=C75)Cl)[O-])[O-])Cl)OC4=O)N(CC(=O)[O-])CC(=O)[O-]</smiles> is a cationic xanthene dye-based amide comjugate. It has a role as a fluorochrome. It is a xanthene dye, a fluorescein and an organic anion.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)N)OS(=O)(=O)O</smiles> is an O-sulfoamino acid that is L-tyrosine in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a human metabolite. It is an aryl sulfate, a L-tyrosine derivative and an O-sulfoamino acid. It is a conjugate acid of an O(4')-sulfo-L-tyrosinate(1-).
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCNS(=O)(=O)[O-]</smiles> is an organic sulfamate oxoanion that is the conjugate base of (3Z,6Z)-dodeca-3,6-dien-1-ylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (3Z,6Z)-dodeca-3,6-dien-1-ylsulfamic acid.
The molecule <smiles>CCCCC[C@H](O)\C=C\C=C\C\C=C/CCCC(O)=O</smiles> is A trienoic fatty acid that consists of (5Z,8E,10E)-heptadeca-5,8,10-trienoic acid bearing an additional 12S-hydroxy substituent. It is a conjugate acid of 12(S)-HHTrE(1-). It is also related to or classified as 12-HHTrE .
The molecule <smiles>C[C@@H]\\1/C=C/C(=C/[C@H](C/C=C/C(=C\\CC[C@@H](/C=C/C=C/[C@@H]([C@H](OC(=O)/C(=C1)/C)/C(=C/C=C(\\C)/CNC(=O)[C@H](CO)NC=O)/C)C)OC)/C)OC)/C</smiles> is a macrolide that is isolated from the marine tunicate Eudistoma cf. rigida and exhibits potent in vitro cytotoxic activity. It has a role as a marine metabolite and an antineoplastic agent. It is a macrolide, an ether and a member of formamides. It derives from a L-serine.
The molecule <smiles>C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is dianion of 10-formyltetrahydrofolic acid arising from deprotonation of both carboxylic acid functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 10-formyltetrahydrofolic acid.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O</smiles> is A menaquinone whose side-chain contains seven isoprene units in an all-trans-configutation. It has the role of Mycoplasma genitalium metabolite. It has the role of cofactor. It has the role of bone density conservation agent. It has the role of Escherichia coli metabolite. It has the role of human blood serum metabolite. It is also related to or classified as menaquinone .
The molecule <smiles>CCOC1=C(C2=CC=CC=C2C=C1)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O</smiles> is a penicillin in which the substituent at position 6 of the penam ring is a (2-ethoxy-1-naphthoyl)amino group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a nafcillin(1-).
The molecule <smiles>CCCCC\C=C\C=C1\C=CC(=O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is A prostaglandin A derivative that is prostaglandin A2 lacking the 15-hydroxy group and having C=C double bonds at positions 12(13) and 14(15). Its functional parent is prostaglandin A2. It is also related to or classified as prostaglandins A . It is also related to or classified as oxo monocarboxylic acid, cyclic ketone.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=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</smiles> is an octadecenoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of oleoyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an oleoyl-CoA.
The molecule <smiles>COC1=CC(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)OC</smiles> is a methoxyisoflavan that is (R)-isoflavan substituted by methoxy groups at positions 2' and 4' and a hydroxy group at position 7. It has a role as a plant metabolite. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a hydride of a (R)-isoflavan.
The molecule <smiles>C[NH2+][C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(O3)[C@@H]([C@H]([C@H]([C@H](O4)C(CO)[NH3+])O)O)O)O)[NH3+]</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 a hygromycin B.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\\CCCC(=O)O)O</smiles> is a member of the class of prostaglandins A that is prosta-5,10,13,17-tetraen-1-oic acid carrying oxo and hydroxy substituents at positions 9 and 15 respectively (the 5Z,13E,15S,17Z-stereoisomer). It has a role as a mammalian metabolite. It is a prostaglandins A and a secondary allylic alcohol. It is a conjugate acid of a prostaglandin A3(1-).
The molecule <smiles>C[C@H]1C/C=C/[C@H]([C@H]([C@H](C/C=C/C2=C(C(=CC(=C2)OC)O)C(=O)O1)O)O)O</smiles> is a macrolide that is a C-7 epimer of zeaenol. Isolated from Fungi, it exhibits inhibitory activity against NF-kappaB. It has a role as a metabolite and a NF-kappaB inhibitor. It is an aromatic ether, a macrolide, a member of phenols and a secondary alcohol.
The molecule <smiles>CC(=N)NCCCC[C@H](N)C(O)=O</smiles> is an L-lysine derivative that is L-lysine in which one of the hydrogens attached to N(6) is substituted by an acetimidoyl group. It is also related to or classified as L-lysine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C1=CC2=C(C=C1O)SC(=N2)C3=NC(=CS3)C(=O)O</smiles> is a member of the class of 1,3-thiazolemonocarboxylic acids that is 1,3-thiazole-4-carboxylic acid in which the hydrogen at position 2 has been replaced by a 6-hydroxy-1,3-benzothiazol-2-yl group. It has a role as a luciferin and an animal metabolite. It is a 1,3-thiazolemonocarboxylic acid, a member of benzothiazoles, a member of phenols and a biaryl.
The molecule <smiles>[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is conjugate acid of 6-(alpha-D-glucosaminyl)-1D-myo-inositol. It is a conjugate acid of 6-(alpha-D-glucosaminyl)-1D-myo-inositol. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>N1C(CCCC1=O)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 6-ketopiperidine-2-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1(=CC(=C(O)C=C1)OC)[C@H](C[NH2+]C)O</smiles> is conjugate acid of L-metanephrine (N-methyl-L-normetanephrine); major microspecies at pH 7.3. It is a conjugate acid of L-Metanephrine. It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC(C(CC)C(O)=O)O</smiles> is A 3-hydroxy monocarboxylic acid that is butyric acid substituted at positions 2 and 3 by ethyl and hydroxy groups respectively. It is also related to or classified as secondary alcohol . It is also related to or classified as 3-hydroxy monocarboxylic acid.
The molecule <smiles>C=N</smiles> is an aldimine and a one-carbon compound. It derives from a formaldehyde. It derives from a hydride of a methane.
The molecule <smiles>CC(=[NH2+])NCCCC[C@H]([NH3+])C(O)=O</smiles> is an alpha-amino-acid cation obtained by protonation of the alpha-amino and imine functions of N(6)-acetimidoyl-L-lysine. It is a conjugate acid of N(6)-acetimidoyl-L-lysine. It is also related to or classified as alpha-amino-acid cation, carboxamidinium ion.
The molecule <smiles>C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4C[C@H]([C@]3(C1=CC(=O)[C@H]2C5=COC=C5)C)O)(C)C)C</smiles> is a tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by a oxo groups at positions 3 and 16, a hydroxy group at position 7 and a furan-3-yl group at position 17. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of furans, a tetracyclic triterpenoid and a limonoid.
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)O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3OCCCCCC(=O)OC)C)NC=O)O)C)NC=O)O)O)NC=O</smiles> is a glycoside that consists of three N-formyl-alpha-D-perosamine residues linked sequentially (1->3) and (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a glycoside, a methyl ester and a trisaccharide derivative. It derives from an alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo.
The molecule <smiles>O=C(O)[C@@H]1N=C1C</smiles> is Azirinomycin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCC(C(=O)O)O</smiles> is a monohydroxy fatty acid with a lauric acid core substituted at position 2 by a hydroxy group, which confers chirality; a component of cellular lipids in Pseudomonas strains. It is a 2-hydroxy monocarboxylic acid and a 2-hydroxy fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 2-hydroxydodecanoate.
The molecule <smiles>CCCCCCCCCCCCC(C(=O)[O-])C(=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</smiles> is a 2-carboxyacyl CoA(5-) arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2-carboxymyristoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-carboxymyristoyl-CoA.
The molecule <smiles>OC(=O)c1cc(O)c2ccc(Cl)cc2n1</smiles> is A quinolinemonocarboxylic acid that is quinaldic acid which is substituted by a hydroxy group at position 4 and by a chlorine at position 7. It is a potent NMDA glutamate receptor antagonist which antagonizes the strychnine-insensitive glycine site of the NMDA receptor. It also prevents neurodegeneration produced by quinolinic acid. It has the role of NMDA receptor antagonist. It has the role of neuroprotective agent.  It is also related to or classified as organochlorine compound . It is also related to or classified as quinolinemonocarboxylic acid.
The molecule <smiles>CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3([C@H](C2=CO1)[C@H]4C(=O)O[C@@H]([C@H]([C@]4(O3)O)C)C)C)Cl</smiles> is an azaphilone isolated from Chaetomium globosum and has been shown to exhibit inhibitory activity against the brine shrimp (Artemia salina) and Mucor miehei. It has a role as a Chaetomium metabolite. It is an azaphilone, an organic heterotetracyclic compound, a delta-lactone, an organochlorine compound, an enone and a tertiary alcohol.
The molecule <smiles>O=C(C(CC)C(O)=O)CC</smiles> is A 3-oxo monocarboxylic acid that is pentanoic acid substituted at positions 2 and 3 by ethyl and oxo substituents respectively. It is also related to or classified as 3-oxo monocarboxylic acid.
The molecule <smiles>CCCCC(=O)C1CCCC=C1C(=O)O</smiles> is a cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid which is substituted by a pentanoyl group at position 6. It is an oxo carboxylic acid, an alpha,beta-unsaturated monocarboxylic acid, a ketone and a cyclohexenecarboxylic acid.
The molecule <smiles>N=1C2=C(C=3N(C1N)N=C(N3)C=4OC=CC4)C=C(C=C2)Cl</smiles> is A member of the class of triazoloquinazolines that is [1,2,4]triazolo[1,5-c]quinazoline substited at positions 2, 5 and 9 by furan-2-yl, amino and chloro groups respectively. A potent antagonist at adenosine A1 and adenosine A2A receptors. It has the role of central nervous system stimulant. It has the role of antineoplastic agent. It has the role of adenosine A2A receptor antagonist. It has the role of adenosine A1 receptor antagonist.    It is also related to or classified as organochlorine compound . It is also related to or classified as triazoloquinazoline, furans, aromatic amine, primary amino compound, biaryl.
The molecule <smiles>C(CCNC[C@@H](CCN)O)C[C@@H](C(=O)[O-])N</smiles> is a L-alpha-amino acid anion obtained by the deprotonation of the carboxy group of hypusine. It is a conjugate base of a hypusine.
The molecule <smiles>C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N</smiles> is a purine ribonucleoside 5'-monophosphate that is the 2-oxo derivative of AMP. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a 2-oxo-AMP(2-). It is a tautomer of a 2-hydroxy-AMP.
The molecule <smiles>Cl.Cl.CC(=N)NCCCC[C@H](N)C(O)=O</smiles> is A hydrochloride salt prepared from N(6)-acetimidoyl-L-lysine and two equivalents of hydrogen chloride. A selective inhibitor of inducible nitric oxide synthase. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\\C=C\\[C@H](CCCC(=O)[O-])O)O)O</smiles> is a hydroxy fatty acid anion obtained by the deprotonation of the carboxy group of lipoxin B4: major species at pH 7.3. It is a hydroxy fatty acid anion and a lipoxin anion. It is a conjugate base of a lipoxin B4.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC([C@@H](CO)O)[C@H](CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a glycoside consisting of D-ribitol having a alpha-D-glucosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl moiety attached at the 3-position. It has a role as a hapten. It is a glycoside and a tetrasaccharide. It derives from a ribitol.