mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H]C(O)=O</smiles> is the simplest carboxylic acid, containing a single carbon. Occurs naturally in various sources including the venom of bee and ant stings, and is a useful organic synthetic reagent. Principally used as a preservative and antibacterial agent in livestock feed. Induces severe metabolic acidosis and ocular injury in human subjects. It has the role of metabolite. It has the role of antibacterial agent. It has the role of solvent. It has the role of protic solvent. It has the role of astringent. It is a conjugate acid of formate. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=CC(=O)C(=CC3=O)NCCS(=O)(=O)O)CCC=C2C)C</smiles> is a sesquiterpenoid with a quinone and taurine functionality. It is isolated from the sponge Dysidea avara, and exhibits inhibitory activity against tyrosine kinase. It has a role as a metabolite and a tyrosine kinase inhibitor. It is an amino sulfonic acid, a sesquiterpenoid, a member of 1,4-benzoquinones and a member of octahydronaphthalenes. It derives from a taurine.
The molecule <smiles>[H+].C1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=N</smiles> is an organic cation resulting from the protonation of one of the nitrogens of ancitabine. It is a conjugate acid of an ancitabine.
The molecule <smiles>CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2</smiles> is the ester resulting from the formal condensation of 1-cyclohexylcyclohexanecarboxylic acid with 2-(diethylamino)ethanol. An anticholinergic, it is used as the hydrochloride to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome. It has a role as a muscarinic antagonist, an antispasmodic drug and a parasympatholytic. It is a tertiary amine and a carboxylic ester. It derives from a 2-diethylaminoethanol and a 1,1'-bi(cyclohexyl)-1-carboxylic acid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)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</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA. It is a conjugate base of an (11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(3-fluorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)[O-])CC(=O)N)NC(=O)[C@@H](CC(C)C)[NH2+]C)O)Cl)CO)O)O)(C)[NH3+])O</smiles> is an organic cation that is the conjugate acid of vancomycin, obtained by deprotonation of the carboxy group and protonation of the two amino functions; major species at pH 7.3. It is a conjugate acid of a vancomycin.
The molecule <smiles>CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N5CCOCC5</smiles> is N-[(2R,4aS,12aS)-5-methyl-2-[2-(4-morpholinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5CO)N6C=C(C(=O)NC6=O)C)N7C=C(C(=O)NC7=O)C)N8C=C(C(=O)NC8=O)C)O</smiles> is an oligonucleotide comprised of four thymidine residues connected via 3'->5' phosphodiester linkages. It has a role as an epitope. It contains a thymidine 5'-monophosphate residue.
The molecule <smiles>C1CC2=CC(=C(C=C2CN(C1)C(=S)NCCC3=CC=C(C=C3)Cl)O)O</smiles> is a benzazepine that is 2,3,4,5-tetrahydro-1H-2-benzazepine which is substituted by hydroxy groups at positions 7 and 8 and on the nitrogen atom by a 2-(p-chlorophenyl)ethylaminothiocarbonyl group. A synthetic analogue of capsaicin, it was the first reported capsaicin receptor antagonist. It has a role as a capsaicin receptor antagonist. It is a member of catechols, a member of thioureas, a benzazepine and a member of monochlorobenzenes.
The molecule <smiles>C1=CC(=C(C=C1CC(C(=O)O)O)O)O</smiles> is a 2-hydroxy monocarboxylic acid and a member of catechols. It derives from a rac-lactic acid. It is a conjugate acid of a 3-(3,4-dihydroxyphenyl)lactate.
The molecule <smiles>S1S[C@@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)C=C[C@@H]([C@@H]6C[C@]5(C4=O)SC)O)C[C@H]3C(C2)=O</smiles> is Amphiepicoccin B. 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]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[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)O)O)NC(=O)C)O</smiles> is an amino trisaccharide consisting of a beta-D-mannopyranose residue and two 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O</smiles> is A sphingoid 1-phosphate that is the monophosphorylated derivative of  sphinganine. It has the role of mouse metabolite. Its functional parent is sphinganine. It is a conjugate acid of sphinganine 1-phosphate(1-). It is also related to or classified as sphingoid 1-phosphate .
The molecule <smiles>C[C@]12CCCCC[C@H]([C@@H]1N)CC3=C2C=C(C=C3)O</smiles> is (7S,8S)-7-Amino-8-methyl-5,6,7,8-tetrahydronaphthalen-2-ol in which the hydrogen at position 8 and one of the hydrogens at position 6 are substituted by each end of a tetramethylene bridge. A synthetic opioid analgesic, it has mixed opiod agonist and antagonist properties. Although it is used for pain management, it can produce opioid withdrawal syndrome in patients already dependent on other opioids, and its clinical application is limited by side effects such as dizziness. It has a role as an opioid analgesic. It is a member of phenols and a primary amino compound.
The molecule <smiles>[H]C(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C</smiles> is A retinal in which all four exocyclic double bonds have E- (trans-) geometry. It has the role of gap junctional intercellular communication inhibitor. It has the role of mouse metabolite. It has the role of human metabolite.  It is also related to or classified as retinal . It is also related to or classified as vitamin A.
The molecule <smiles>CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 7-methyl-7,8-dihydroguanosine-5'-diphosphate. It is a conjugate base of a 7-methyl-7,8-dihydroguanosine-5'-diphosphate.
The molecule <smiles>C[C@H]1[C@@H]2CC[C@@]3([C@H](CCC(=C)[C@H]3[C@@H]2OC1=O)O)C</smiles> is a eudesmane sesquiterpenoid in which the eudesmane skeleton is substituted with an alpha-hydroxy group at C-1 (eudesmane numbering) and a methylidene group at C-4, and includes a lactone ring formed between C-12 and a beta-hydroxy group at C-6. It is isolated from Eunicea sp. and exhibits significant inhibitory effect upon the growth of the malarial parasite Plasmodium falciparum It has a role as a metabolite and an antimalarial. It is a eudesmane sesquiterpenoid, an organic heterotricyclic compound, a gamma-lactone and a secondary alcohol.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c1cnc2cccnc2c1O)c1ccccc1)C(O)=O</smiles> is apalcillin. It is a conjugate acid of apalcillin(1-). It is also related to or classified as penicillin . It is also related to or classified as 1,5-naphthyridine derivative.
The molecule <smiles>CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2</smiles> is A Fe(III)-complexed hydroxamate siderophore comprising equimolar amounts of iron(3+) and desferrioxamine B(3-). It has the role of Escherichia coli metabolite. It is also related to or classified as Fe(III)-complexed hydroxamate siderophore.
The molecule <smiles>c1ccc(cc1)-c1c2ccccc2c(-c2ccccc2)c2ccccc12</smiles> is A member of the class of anthracenes that is anthracene in which both of the hydrogens on the central ring are substituted by phenyl groups. It has the role of photosensitizing agent. It has the role of fluorochrome. It is also related to or classified as anthracenes.
The molecule <smiles>C(C(C=O)O)O</smiles> is an aldotriose comprising propanal having hydroxy groups at the 2- and 3-positions. It plays role in the formation of advanced glycation end-products (AGEs), a deleterious accompaniment to ageing. It has a role as a fundamental metabolite.
The molecule <smiles>S(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]3O)CO)O)O[C@@H]([C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O)(O)(=O)=O</smiles> is [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-Acetamido-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>[O-]C(=O)P([O-])([O-])=O</smiles> is the trianion resulting from the removal of three protons from phosphonoformic acid. It is also related to or classified as carboxylic acid anion .
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O</smiles> is a trisaccharide that is D-glucopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into the corresponding beta-D-galactopyranosyl derivative. It derives from an allolactose.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion that is the trianion of ditrans,polycis-undecaprenyl diphosphate. It is an organophosphate oxoanion and a ditrans,polycis-polyprenyl diphosphate(3-). It is a conjugate base of a ditrans,polycis-undecaprenyl diphosphate.
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O</smiles> is A dipeptide formed from L-histidine and L-leucine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@@H]1C)C)OC)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)\C=C/C(O)=C\C(O)=O</smiles> is 3-hydroxy-cis,cis-muconic acid. Its functional parent is cis,cis-muconic acid. It is a conjugate acid of 3-hydroxy-cis,cis-muconate(2-). It is also related to or classified as hexadienedioic acid, dicarboxylic fatty acid.
The molecule <smiles>CC(=O)CC1(C=C(C(=O)C=C1OC)[C@@H](C=C)C2=CC(=C(C=C2)OC)O)O</smiles> is a cyclic ketone that is cyclohexa-2,5-dien-1-one substituted by a methoxy group at position 5, a 2-oxopropyl group at position 4, a hydroxy group at position 4 and a prop-2-en-1-yl group at position 2 which in turn is substituted by s a 3-hydroxy-4-methoxyphenyl group at position 1. It has been isolated from Pterocarpus santalinus. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a member of phenols and a cyclic ketone.
The molecule <smiles>C(=C\\C(=O)O)\\C(=O)/C=C/[O-]</smiles> is an aldehydic acid anion resulting from the deprotonation of the carboxy group of (2Z,4E)-4-hydroxymuconic semialdehyde. It is a 6-oxo monocarboxylic acid anion and an aldehydic acid anion. It is a conjugate base of a (2Z,4E)-4-hydroxymuconic semialdehyde.
The molecule <smiles>CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)[NH+](C)C)O)C)C)(C)O</smiles> is an organic cation that is the conjugate acid of pikromycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a pikromycin.
The molecule <smiles>CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O</smiles> is staurosporine. It has the role of geroprotector. It has the role of EC 2.7.11.13 (protein kinase C) inhibitor. It has the role of apoptosis inducer. It has the role of bacterial metabolite. It is also related to or classified as indolocarbazole alkaloid, organic heterooctacyclic compound.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 3-fluoro-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)S(=O)(=O)C3=CN(C=N3)C)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-8-[(1-methyl-4-imidazolyl)sulfonyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N[C@@H](C(O)CC([O-])=O)C([O-])=O</smiles> is A doubly-charged L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of 3-hydroxy-L-glutamic acid. Its functional parent is L-glutamate(2-). It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)OP(=O)(O)O</smiles> is a D-fructofuranose 6-phosphate with a beta-configuration at the anomeric position. It has a role as a mouse metabolite. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructofuranose 6-phosphate(2-).
The molecule <smiles>CC(C(=O)NC1=CC(=C(C=C1OC)OC)Cl)SC2=CC=C(C=C2)NC(=O)C(=CC3=CC=CC=C3)NC(=O)C4=CC=CC=C4</smiles> is a member of the class of enamides obtained by formal condensation of the carboxy group of 2-benzamido-3-phenylprop-2-enoic acid with the aromatic amino group of 2-[(4-aminophenyl)sulfanyl]propanoic acid, the carboxy group of which has also undergone formal condensation with the amino group of 5-chloro-2,4-dimethoxyaniline. It is a member of benzamides, an enamide, an aryl sulfide, a dimethoxybenzene, a member of monochlorobenzenes, a substituted aniline and a secondary carboxamide.
The molecule <smiles>COC1=C(C2=C(C=C1)OC3=CC=CC(=C3C2=O)O)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy group at positions 1 and 8 and a methoxy group at position 2. It has been isolated from Chaetomium globosum.( Compound class : xanthenone) It has a role as a Chaetomium metabolite. It is a polyphenol, an aromatic ether and a member of xanthones.
The molecule <smiles>CCOc1ccc(NC(=O)OC(C)C)cc1OCC</smiles> is A carbamate ester that is the isopropyl ester of (3,4-diethoxyphenyl)carbamic acid. A fungicide with strong activity against Botrytis cinerea and benzimidazole-resistant strains of Botryis spp. It has the role of antifungal agrochemical. Its functional parent is aniline. It is also related to or classified as aromatic ether, carbanilate fungicide, carbamate ester.
The molecule <smiles>C1=CC=CC2=C1C(=C(C(O2)=O)[C@H](CC(C)=O)C3=CC=CC=C3)[O-]</smiles> is an organic anion that is the conjugate base of (R)-warfarin,  obtained by deprotonation of the hydroxy group. It is also related to or classified as organic anion.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C)C)OC)C</smiles> is N-[(5R,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(O)c1c2=O</smiles> is an organic heteropentacyclic compound whose skeleton comprises a xanthene ring system ortho-fused to a dihydrofuranofuran moiety. The parent of the class of sterigmatocystins. It has the role of metabolite. Its functional parent is dihydrodemethylsterigmatocystin. It is also related to or classified as sterigmatocystins.
The molecule <smiles>C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)CO</smiles> is a pentacyclic triterpenoid that is beta-amyrin carrying an additional hydroxy substituent at position 30 as well as an oxo group at position 11. It is a pentacyclic triterpenoid and a cyclic terpene ketone. It derives from a beta-amyrin.
The molecule <smiles>CC(C(=O)C1CNC2=C(N1)C(=O)NC(=N2)N)O</smiles> is a secondary alcohol, a secondary alpha-hydroxy ketone and a tetrahydropterin. It has a role as a mouse metabolite and a human metabolite.
The molecule <smiles>CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)O)OC</smiles> is the (R)-enantiomer of N-methylcoclaurine. It is a conjugate base of a (R)-N-methylcoclaurinium. It is an enantiomer of a (S)-N-methylcoclaurine.
The molecule <smiles>C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is A organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of tuberculosinyl diphosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)[O-])Cl</smiles> is the conjugate base of loracarbef. It has a role as an allergen. It is a conjugate base of a loracarbef.
The molecule <smiles>[C@@H]1(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@H]3NC(=O)CC3)=O)CC(C)C)=O)=O)CCC(O)=O)=O)CC(N)=O)=O)CCCCN)=O)CCC1)C(N[C@H](C(O)=O)CCCNC(N)=N)=O</smiles> is an 8 amino acid peptide fragment of neurotensin. It has the role of human metabolite. It is also related to or classified as peptide .
The molecule <smiles>CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)F)O)C)O</smiles> is a steroid ester that is pregn-4-en-21-yl acetate substituted by oxo groups at positions 3 and 20, hydroxy groups at positions 11 and 17 and a fluoro group at position 6. It is a fluorinated steroid, a steroid ester, an acetate ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
The molecule <smiles>C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl</smiles> is a synthetic "carba" analogue of cefaclor, with carbon replacing sulfur at position 1. Used to treat a wide range of infections caused by both gram-positive and gram-negative bacteria. It has a role as an antibacterial drug and an antimicrobial agent. It is a conjugate acid of a loracarbef anion. It is a tautomer of a loracarbef zwitterion.
The molecule <smiles>OC(=O)[C@@H]1CSCN1</smiles> is an optically active version of thioproline having L-configuration. It has the role of geroprotector. It has the role of metabolite. It is also related to or classified as thioproline . It is also related to or classified as thiazolidinemonocarboxylic acid.
The molecule <smiles>NC(=O)CCCCC(S)CCSC(=O)CCC(O)=O</smiles> is S(8)-succinyldihydrolipoamide. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite.  It is also related to or classified as thiol . It is also related to or classified as S-substituted dihydrolipoamide.
The molecule <smiles>C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCC(=O)O</smiles> is an O-acyl-L-carnitine that is L-carnitine having a pimelyl group as the acyl substituent. It is an O-acyl-L-carnitine and an O-pimelylcarnitine.
The molecule <smiles>C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)[O-])C(=O)O)C(=O)O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of 3,3'-azobis(6-hydroxybenzoic acid) (olsalazine). Effective in the treatment of inflammatory bowel disease and ulcerative colitis. Mechanism of action unknown, but appears to be topical It has a role as a non-steroidal anti-inflammatory drug and a prodrug. It contains an olsalazine(2-).
The molecule <smiles>C(CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)(=O)OP(OC[C@H]2O[C@@H](N3C=4N=CN=C(N)C4N=C3)[C@@H]([C@@H]2O)O)(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 17-(4-hydroxyphenyl)heptadecanoyl-AMP; the major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(5R,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1COCCN1C(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F</smiles> is 3-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 3-chloro-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>SSSS[S-]</smiles> is a sulfur hydride. It is a conjugate base of a pentasulfane. It is a conjugate acid of a pentasulfide(2-).
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)[O-])O)O</smiles> is a monocarboxylic acid anion that is the conjugate base of N-acetyl-alpha-neuraminic acid. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-alpha-neuraminic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate(5-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate).
The molecule <smiles>C=1(C2=CC=CC=C2C3=NN=N[N-]3)OC=4C=CC(=CC4C1Br)CN5C(=NC(=C5C([O-])=O)Cl)CCCC</smiles> is A monocarboxylic acid anion obtained from the deprotonation of the carboxy group and tetrazole NH group of zolasartan. Major microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion .