mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O=C1C=CO[C@@]2([C@]1([C@@H]3C(=C[C@@H](C)C[C@@H]3O)C=C2)C)C</smiles> is 12,13-dedihydroversiol. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@]12[C@@H](O)C[C@H]([NH3+])C(=O)N1CC1=C(C=CC(O)=C1O)[C@H]2O</smiles> is A primary ammonium ion that is the conjugate acid of fumisoquin A, obtained from the protonation of the amino group. Major microspecies at pH 7.3. It is a conjugate acid of fumisoquin A. It is also related to or classified as primary ammonium ion .
The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C</smiles> is 1-(3-fluorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-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>C[C@@H]1[C@H]([C@H]2[C@H]([C@@]1(C=C(C2=O)CC=C)OC)O)C3=CC(=C(C=C3)OC)OC</smiles> is a neolignan with formula C21H26O5, originally isolated from Piper kadsura. It has a role as a plant metabolite and a platelet-activating factor receptor antagonist. It is an enone, a cyclic ketone, a bridged compound, a dimethoxybenzene, a carbobicyclic compound, a secondary alcohol and a neolignan.
The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(C)[C@@H]1[C@@]2(O[C@@]([C@@H](C1)C)(O)C(=O)C(=O)N3[C@](C(=O)O[C@H](/C(=C/[C@H]4C[C@@H](OC)[C@H](CC4)Cl)/C)[C@@H]([C@H](CC([C@@H](C=C(C[C@@H](C[C@@H]2OC)C)C)CC)=O)O)C)(CCCC3)[H])[H]</smiles> is pimecrolimus. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>CCCCC(=O)CC</smiles> is a dialkyl ketone with butyl and ethyl as the two alkyl groups. It has a role as a biomarker and a metabolite.
The molecule <smiles>CC(C)CC1=CC=C(C=C1)C(C)C(=O)NO</smiles> is a hydroxamic acid obtained by formal condensation of the carboxy group of ibuprofen with the amino group of hydroxylamine. Used for treatment of pain and inflammation associated with musculoskeletal and joint disorders. It has a role as a non-steroidal anti-inflammatory drug, an iron chelator and a non-narcotic analgesic. It derives from an ibuprofen.
The molecule <smiles>[H][C@@]1(O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is A GDP-sugar in which the sugar component is D-glycero-alpha-D-manno-heptose. It is a conjugate acid of GDP-D-glycero-alpha-D-manno-heptose(2-). It is also related to or classified as GDP-sugar .
The molecule <smiles>[H][C@]1(Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)[C@H]1O)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O</smiles> is olivin. It has the role of metabolite.  It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as decaketide . It is also related to or classified as anthracenone.
The molecule <smiles>CN1C2=CC=CC=C2N=C1NCC3=C(C(=CC=C3)OC)O</smiles> is 2-methoxy-6-[[(1-methyl-2-benzimidazolyl)amino]methyl]phenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(5R,6S,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]-3-methoxybenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)O)(C)C(=O)O</smiles> is an ent-kaurane diterpenoid that is ent-kaur-16-en-19-oic acid carrying an additional 7alpha-hydroxy substituent. It is a conjugate acid of an ent-7alpha-hydroxykaur-16-en-19-oate.
The molecule <smiles>Nc1ccncc1</smiles> is an aromatic amine that is pyridine bearing a single amino substituent at position 4. An orphan drug in the US, it is used to improve walking in adults with multiple sclerosis. It has the role of avicide. It has the role of potassium channel blocker. It has the role of orphan drug. It is also related to or classified as aminopyridine, aromatic amine.
The molecule <smiles>O([C@]1([C@@H](NC)[C@H](O)[C@H]([C@@H](O1)CO)O[C@]2(O[C@@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[H])[H])[C@H]3[C@H](O[C@@]4([C@@H](NC(=N)N)[C@H](O)[C@H]([C@@H]([C@H]4O)O)NC(=N)N)[H])O[C@H]([C@@]3(C=O)O)C</smiles> is Streptomycin B. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC(C(=O)[O-])[NH3+])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C</smiles> is a peptide anion obtained from N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine; major structure at pH 7.3. It is a conjugate base of a N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine.
The molecule <smiles>O=C1[C@](OC[C@@H]2[C@]1([C@@H]3[C@H](C[C@@H](C)CC3)C=C2)C)(O)CO</smiles> is Oblongolide X. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)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)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(=O)C)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialopentaosylceramide consisting of a branched hexasaccharide made up from one sialyl residue, two galactose residues, one L-fucose residue, one N-acetyl-6-sulfoglucosamine residue and one glucose residue, which at the reducing end is attached to a d18:1/18:0 ceramide moiety via a beta-linkage; commonly known as sialyl 6-sulfo Lewis X. It is a sialopentaosylceramide and an oligosaccharide sulfate.
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 the role of insect attractant. It has the role of fragrance. It has the role of plant metabolite. It is also related to or classified as hex-3-en-1-ol .
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C</smiles> is N-[(4S,7R,8S)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is 1-[(4S,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O</smiles> is a member of the class of chromanes that is gamma-CEHC in which the phenolic hydrogen is replaced by a beta-glucuronosyl residue. It has a role as a human metabolite. It is a beta-D-glucosiduronic acid, a member of chromanes and a dicarboxylic acid. It derives from a gamma-CEHC. It is a conjugate acid of a gamma-CEHC beta-glucuronide anion.
The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4([C@H]3CC[C@@]2([C@H]1C(=O)C)C)C</smiles> is a 3-oxo Delta(4)-steroid that is progesterone substituted by a beta-methyl group at position 16. It is a 20-oxo steroid and a 3-oxo-Delta(4) steroid. It derives from a progesterone. It derives from a hydride of a pregnane.
The molecule <smiles>CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)COP(O)(O)=O)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N</smiles> is dihydrostreptomycin 3'alpha,6-bisphosphate. Its functional parent is dihydrostreptomycin. It is a conjugate acid of dihydrostreptomycin 3'alpha,6-bisphosphate(1-). It is also related to or classified as streptomycin phosphate.
The molecule <smiles>COC1=CC(\C=C\C(=O)O[C@H]([C@@H](O)[C@@H](O)[C@H](O)C(O)=O)C(O)=O)=CC=C1O</smiles> is o-Feruloylgalactaric acid in which the hydroxy proton replaced by the feruloyl group is the one at C-2 when the galactaric acid molecule is oriented in the D-configuration. Its functional parent is galactaric acid. It is a conjugate acid of 2-(E)-O-feruloyl-D-galactarate(2-). It is also related to or classified as O-feruloylgalactaric acid.
The molecule <smiles>C(COC(C(Cl)(Cl)Cl)O)(COC(C(Cl)(Cl)Cl)O)(COC(C(Cl)(Cl)Cl)O)COC(C(Cl)(Cl)Cl)O</smiles> is petrichloral. It is also related to or classified as alcohol . It is also related to or classified as organochlorine compound .
The molecule <smiles>C[C@H](CC[C@@H](C(C)C)OS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C</smiles> is a steroid sulfate that is (24S)-24-hydroxycholesterol in which both hydroxy hydrogens have been replaced by sulfo groups. It derives from a (24S)-24-hydroxycholesterol. It is a conjugate acid of a (24S)-hydroxycholesterol 3,24-disulfate(2-).
The molecule <smiles>[34S]</smiles> is the stable isotope of sulfur with relative atomic mass 33.9678668 and 4.21 atom percent natural abundance. It is also related to or classified as sulfur atom .
The molecule <smiles>C1C[C@H](NC1)C(=O)O</smiles> is pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles. It has a role as a micronutrient, a nutraceutical, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a member of compatible osmolytes. It is a glutamine family amino acid, a proteinogenic amino acid, a proline and a L-alpha-amino acid. It is a conjugate base of a L-prolinium. It is a conjugate acid of a L-prolinate. It is an enantiomer of a D-proline. It is a tautomer of a L-proline zwitterion.
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)[C@H](CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)C)C(=C3CCC(=O)[O-])C=O)CCC(=O)[O-].[Fe+3]</smiles> is ferriheme a protonated to pH 7.3. It has a role as a cofactor. It is a conjugate base of a ferriheme a.
The molecule <smiles>O([C@@H]1C(O)[C@H](O)[C@@H](OC1C)OCC2O[C@@H](OC3=C(OC)C=4OC(=C(O)C(=O)C4C=C3)C5=CC=CC=C5)C(O)[C@@H](O)[C@@H]2O)[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C</smiles> is 3,7-Dihydroxy-8-methylflavone 7-rhamnosyl-(1->4)-rhamnosyl-(1->6)-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCn1c(CO)ccc1C=O</smiles> is an N-substituted pyrraline that is pyrraline in which the hydrogen attached to the pyrrole nitrogen has been replaced by a butyl group. It is also related to or classified as N-substituted pyrraline .
The molecule <smiles>CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O</smiles> is a morphinane alkaloid that is a highly potent opiate analgesic psychoactive drug. Morphine acts directly on the central nervous system (CNS) to relieve pain but has a high potential for addiction, with tolerance and both physical and psychological dependence developing rapidly. Morphine is the most abundant opiate found in Papaver somniferum (the opium poppy). It has a role as an opioid analgesic, a mu-opioid receptor agonist, a plant metabolite, an environmental contaminant, a xenobiotic, a vasodilator agent, an anaesthetic and a drug allergen. It is an organic heteropentacyclic compound, a tertiary amino compound and a morphinane alkaloid. It is a conjugate base of a morphine(1+). It derives from a hydride of a morphinan.
The molecule <smiles>[H]C(=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S(O)(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> is Cy3-bifunctional dye zwitterion. It is a conjugate acid of Cy3-bifunctional dye(1-).  It is also related to or classified as Cy3 dye . It is also related to or classified as iminium betaine.
The molecule <smiles>[NH3+]CC(O)P(O)([O-])=O</smiles> is A zwitterion resulting from a transfer of a proton from the phosphonate to the amino group of (2-amino-1-hydroxyethyl)phosphonate.  It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as zwitterion .
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(4-methoxyphenyl)-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-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>S1S[C@]23N([C@@H]4[C@@H](O)CCC([C@@H]4C2)=O)C([C@]15N([C@@H]6[C@@H](O)C=CC([C@H]6C5)=O)C3=O)=O</smiles> is Brocazine B.  It is also related to or classified as organic disulfide .  It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as indoles, organic heteropentacyclic compound.
The molecule <smiles>O([C@H]1C[C@H](NC(C(F)(F)F)=O)[C@@H]([C@@H](O1)C)O)[C@@H]2C3=C(C(O)=C4C(=C3O)C(=O)C=5C(C4=O)=CC=CC5OC)C[C@](C2)(C(COC(CCCC)=O)=O)O</smiles> is valrubicin.  It is also related to or classified as anthracycline . It is also related to or classified as trifluoroacetamide.
The molecule <smiles>CC1=CCC[C@]2([C@@H]1C[C@@H](CC2)C(=C)C)C</smiles> is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic with (2R,4aR,8aS)-configuration. It has been isolated from termites. It has a role as an animal metabolite. It is a selinene and a member of octahydronaphthalenes.
The molecule <smiles>[H]C1(CO)CO1</smiles> is glycidol. Its functional parent is 1,2-epoxypropane. It is also related to or classified as primary alcohol . It is also related to or classified as epoxide .
The molecule <smiles>COC1=CC=CC=C1NC(=O)N2[C@@H]([C@H]([C@H]2C#N)C3=CC=CC=C3)CO</smiles> is (2S,3S,4S)-2-cyano-4-(hydroxymethyl)-N-(2-methoxyphenyl)-3-phenyl-1-azetidinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)[O-])(C)CC(=O)N)C)CC(=O)[O-])(C)CCC(=O)[O-])/C)CCC(=O)[O-])(C)C)CCC(=O)[O-])(C)CC(=O)N.[Co]</smiles> is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cob(I)yrinate a,c diamide. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a cob(I)yrinic acid a,c diamide.
The molecule <smiles>CCCCCCCCC(=O)[O-]</smiles> is a medium-chain fatty acid anion that is the conjugate base of nonanoic acid that in methyl ester form has significant nematicidal activity. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a nonanoic acid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3S,9R,10R)-9-[[cyclohexylmethyl(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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)OP(=O)(O)OP(=O)(O)O)O)O)N</smiles> is a purine ribonucleoside 5'-tetraphosphate having adenine as the nucleobase. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-tetraphosphate. It is a conjugate acid of an adenosine 5'-tetraphosphate(5-).
The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O</smiles> is the hemi-aminal resulting from the condensation of the erythromycin derivative (9S)-erythromycyclamine with 2-(2-methoxyethoxy)acetaldehyde. As the oxazine ring containing the hemi-aminal group is unstable under both acidic and alkaline conditions, dirithromycin functions as a more lipid-soluble prodrug for (9S)-erythromycyclamine. Administered as enteric coated tablets to protect it from acid catalysed hydrolysis in the stomach, it is used to treat respiratory tract, skin, and soft tissue infections caused by susceptible organisms. It has the role of prodrug. It is also related to or classified as macrolide antibiotic.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3)CN(CC(=O)O)CC(=O)O)O)O</smiles> is a dihydroxyanthraquinone compound in which the hydroxy groups are at C-1 and C-2 and which has a bis[(carboxymethyl)amino]methyl substituent at the 3-position. It has a role as a colorimetric reagent. It is a dicarboxylic acid and a dihydroxyanthraquinone.
The molecule <smiles>[H][C@]12C(=O)N(C)C(=O)[C@@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl</smiles> is an organic heterotricyclic compound arising from formal [4+2]-cycloaddition of hexachlorocyclopentadiene to N-methylmaleimide. It has the role of epitope. Its functional parent is succinimide.   It is also related to or classified as organochlorine compound . It is also related to or classified as organic heterotricyclic compound, bridged compound.
The molecule <smiles>CC(C)CN(C[C@@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3</smiles> is N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methylpropyl)-2-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCOC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)NC</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of ethametsulfuron with methanol. A herbicide used for the control of broad-leaved weeds in oil seed rape and fodder rape. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a diamino-1,3,5-triazine, a N-sulfonylurea, an aromatic ether, a benzoate ester and a methyl ester. It derives from an ethametsulfuron.
The molecule <smiles>CC1=CC(=CC2=C1C=CC(=C2C(=O)O)[O-])OC</smiles> is a member of the class of naphthoates that is 1-naphthoate substituted at positions 2, 5 and 7 by hydroxy, methyl and methoxy groups respectively; major species at pH 7.3. It has a role as a bacterial metabolite.
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)OC)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9S,10S)-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]-3-(4-methoxyphenyl)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@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)(C(=O)CO)O)N)O</smiles> is an aminoglycoside, an anthracycline, a deoxy hexoside, a member of p-quinones, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a doxorubicin.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CC([C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=O)NC5=O)O)O)O)O)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-N-acetyltunicamine-uracil. It has a role as a bacterial metabolite. It is a conjugate base of an UDP-N-acetyltunicamine-uracil.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC(=CC=C4)F</smiles> is (6R,7R,8S)-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O</smiles> is a galactosylceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a henicosanoic acid and a sphinga-4E,14Z-dienine.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(OC)=C(OC)C(OC)=C3OC)C4=CC(OC)=C(OC)C=C4)CO</smiles> is Natsudaidain 3-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O</smiles> is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (10Z,13Z,16Z)-docosatrienoyl and linoleoyl respectively. It has a role as a human metabolite. It derives from a (10Z,13Z,16Z)-docosatrienoic acid and a linoleic acid.
The molecule <smiles>C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@@]6(C(=O)C=CO6)C)O</smiles> is a triterpenoid saponin of the class of cucurbitane glycosides isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin and a member of furans.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3R,9R,10R)-16-(benzenesulfonamido)-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-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N(CCC[C@@H](C(=O)N[C@@H](CCCN(C(=O)C)[O-])C(=O)N[C@@H](CCCN(C(=O)C)[O-])C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](S1)N2C=CC(=O)N(C2=O)C)O)O)O)C(=O)O)N)[O-]</smiles> is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrialbomycin delta1. It is a conjugate base of a desferrialbomycin delta1.
The molecule <smiles>S(C1=NC(C=C(N1)CCC)=O)CC(NC=2C=CC(=CC2)OC(F)F)=O</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of [(4-oxo-6-propyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetic acid with the amino group of 4-(difluoromethoxy)aniline. It is a specific matrix metalloproteinase-9 (MMP-9) inhibitor. It has the role of antineoplastic agent. It has the role of EC 3.4.24.35 (gelatinase B) inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as organic sulfide .  It is also related to or classified as organofluorine compound . It is also related to or classified as aromatic compound, pyrimidone.
The molecule <smiles>C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> is (6S,7S,8S)-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-4-(phenylmethyl)sulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.