mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCNC(=O)Cc1ccccc1</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of phenylacetic acid with the amino group of ethylamine. It has the role of mammalian metabolite. It has the role of xenobiotic metabolite. Its functional parent is phenylacetic acid. It is also related to or classified as monocarboxylic acid amide .
The molecule <smiles>O(C(=O)C=1C=CC=NC1)[C@H]2[C@H](OC(=O)C=3C=CC=NC3)[C@H](O[C@@]2(COC(=O)C=4C=CC=NC4)O)COC(=O)C=5C=CC=NC5</smiles> is nicofuranose. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[NH2+][C@@H](CCSC)C(=O)[O-]</smiles> is zwitterionic form of N-methyl-L-methionine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a N-methyl-L-methionine.
The molecule <smiles>CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkenyl and acyl groups are specified as (1Z)-hexadecenyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid. It is a tautomer of a 1-(1Z-hexadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>O(CCO)C1=C2C(OC(=CC2=O)C3=CC(O)=C(C=C3)OC)=CC(=C1)O[C@@H]4O[C@H](CO[C@H]5[C@H](O)[C@H](O)[C@H]([C@@H](O5)C)O)[C@H]([C@@H]([C@H]4O)O)O</smiles> is hidrosmin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(COP(=O)(O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)N)O)CO)O)O)O)CO)O)O)O)O)O)N</smiles> is an amino tetrasaccharide consisting of a 6-O-[(2-aminoethoxy)(hydroxy)phosphoryl-alpha-D-mannopyranosyl residue, two alpha-D-mannopyranosyl residues, and a 2-amino-alpha-D-glucose residue linked together in sequence by (1->2), (1->6) and (1->4) glycosidic bonds. It is an oligosaccharide phosphate and an amino tetrasaccharide.
The molecule <smiles>N[C@H](CC1=CC2=CC=CC=C2C=C1)C(O)=O</smiles> is A 3-naphthalen-2-ylalanine that has D-confliguration. It is also related to or classified as 3-naphthalen-2-ylalanine .
The molecule <smiles>C=1(N2[C@](SCC1COC(N)=O)([C@@](C2=O)(NC(/C(/C=3OC=CC3)=N\OC)=O)[H])[H])C(OC(C)OC(=O)C(C)(C)OC)=O</smiles> is cefuroxime pivoxetil.  It is also related to or classified as cephalosporin . It is also related to or classified as carbamate ester.
The molecule <smiles>C1=CC=C2C(=C1)[C@H]([C@@H](C3=CC=CC=C3N2C(=O)N)O)O</smiles> is a dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide substituted by hydroxy groups at positions 10 and 11. It is a metabolite of the drug carbamazepine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of ureas, a diol and a dibenzoazepine.
The molecule <smiles>C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CN=CC=C3)O)O[C@@H]1CC(=O)NCC4=CC=CC=C4</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-(phenylmethyl)acetamide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>O([C@]1([C@@H](NC)[C@H](O)[C@H]([C@@H](O1)CO)O)[H])[C@H]2[C@H](O[C@@]3([C@@H](NC(=N)N)[C@H](O)[C@H]([C@@H]([C@H]3O)O)NC(=N)N)[H])O[C@H]([C@@H]2CO)C</smiles> is desoxymycin. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
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@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)[O-])O)O)O)C)(C)C(=O)[O-]</smiles> is a tricarboxylic acid trianion that is the conjugate base of glycyrrhizinic acid. It is a conjugate base of a glycyrrhizinic acid.
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)C(=O)CC4=CC=CC=C4</smiles> is N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(N1CC(=O)N(C(=O)C1)CCC2=CC=CC=C2)C3CCCCC3</smiles> is 4-(cyclohexylcarbonyl)-1-phenethylpiperazine-2,6-dione. 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]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)O</smiles> is a disaccharide consisting of beta-D-glucuronic acid linked (1->3) to a beta-D-galactose residue. It has a role as an epitope. It is a member of glucuronic acids and a glycosylgalactose.
The molecule <smiles>[H][C@@]1(O[C@H](O[C@H](CO)[C@@]2([H])O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]3O[C@H]3[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]3OCCCN)[C@H](O)CO)[C@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is A linear synthetic tetrasaccharide derivative consisting of four D-glycero-alpha-D-manno-heptopyranose residue linked in sequence (1->6),(1->2), (1->2), (1->2). An aminopropyl linker at the reducing end enables printing onto microscope slides. One of a series of substructures of the Helicobacter pylori O6 O-antigen tridecasaccharide O-antigen used for its immunological evaluation. It is also related to or classified as alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->3)-alpha-DD-Hep-(1->6)-alpha-DD-Hep-(1->2)-alpha-DD-Hep-(1->2)-alpha-DD-Hep-O[CH2]3NH2 .  It is also related to or classified as glycoside . It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>[H][C@@]1(CCC(=O)OC1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is bufanolide. It is also related to or classified as steroid lactone, steroid fundamental parent.
The molecule <smiles>C1C(OC(=O)C2=C1C=CC=C2O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O</smiles> is a member of the class of dihydroisocoumarins that is hydrangenol attached to a beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a member of dihydroisocoumarins, a member of phenols and a disaccharide derivative. It derives from a hydrangenol.
The molecule <smiles>CC(C)NC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> is (6S,7S,8S)-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O</smiles> is A polymyxin having a (6R)-6-methyloctanoyl group at the amino terminus. It is also related to or classified as peptide antibiotic, polymyxin.
The molecule <smiles>O(C1C(OC(C(=O)C1O)C)C2=C(O)C3=C(OC(=CC3=O)C4=CC(OC)=C(O)C=C4)C=C2O)C5OC(C(O)C(O)C5O)C</smiles> is Maysin 3'-methyl ether. It is also related to or classified as C-glycosyl compound, flavonoids.
The molecule <smiles>O[C@@]12[C@]3([C@@]([C@]4(C)C(CC3)=C[C@H](CC4)O[C@]5([C@H](O)[C@H](O)[C@H]([C@@H](O5)C)OC)[H])(CC[C@]1(C)[C@H](CC2)C=6C=CC(OC6)=O)[H])[H]</smiles> is meproscillarin. Its functional parent is bufanolide. It is also related to or classified as steroid lactone.
The molecule <smiles>C(CO)[NH2+]CCO.[N+](=O)([O-])[O-]</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and diethanolamine. It has a role as a protic solvent. It is an ionic liquid and an organoammonium salt. It contains a nitrate.
The molecule <smiles>CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O</smiles> is A polymyxin having a 6-methylheptanoyl group at the amino terminus. It is also related to or classified as peptide antibiotic, polymyxin.
The molecule <smiles>CC(C)N(C[C@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F</smiles> is N-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-fluoro-N-propan-2-ylbenzamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-40035. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)CSC[C@@H]([NH3+])C([O-])=O)OC)C([O-])=O</smiles> is A dicarboxylic acid monoanion resulting from the deprotonation of the two carboxy groups and protonation of the primary amino group of cefminox. Major microspecies at pH 7.3. It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N)N)N</smiles> is a kanamycin that is kanamycin B lacking the 3- and 4-hydroxy groups on the 2,6-diaminosugar ring. It has a role as a protein synthesis inhibitor and an antibacterial agent. It derives from a kanamycin B.
The molecule <smiles>NCCC1=CC(=O)C(=O)C=C1</smiles> is A member of the class of 1,2-benzoquinones that is 1,2-benzoquinone in which a hydrogen at para to one of the oxo groups has been replaced by a 2-aminoethyl group. It has the role of metabolite. Its functional parent is 1,2-benzoquinone. It is also related to or classified as 1,2-benzoquinones . It is also related to or classified as primary amino compound.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4</smiles> is 1-[[(3R,9R,10S)-16-[[anilino(oxo)methyl]amino]-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]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N1(CCC=2C1=CC=CC2)C3=NC=NC=4N(N=CC34)C5=CC=CC=C5</smiles> is 4-(2,3-dihydro-1H-indol-1-yl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine. It is also related to or classified as aromatic amine, tertiary amino compound.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](OC([C@@H]([C@H]2O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O)O</smiles> is a trisaccharide that is D-galactomannose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding beta-D-mannopyranosyl and beta-D-glucopyranosyl derivatives, respectively.
The molecule <smiles>N[C@@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O</smiles> is an L-tryptophan derivative having a chloro substituent at the 7-position.  It is also related to or classified as 7-chlorotryptophan . It is also related to or classified as L-tryptophan derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>S1C(C(C)(C)C)=CC=2N=CN=C(NNC(=O)C3=CC=C(C=C3)C)C12</smiles> is N'-[6-(tert-butyl)thieno[3,2-d]pyrimidin-4-yl]-4-methylbenzohydrazide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>N(C(CSC[C@H](C(O)=O)N)=O)[C@@]1(OC)[C@@]2(N(C1=O)C(C(O)=O)=C(CS2)CSC=3N(C)N=NN3)[H]</smiles> is A second-generation cephamycin antibiotic having [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl and 2-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}acetamido side-groups located respectively at positions 3 and 7beta of the cephem nucleus. A broad-spectrum bactericide, it is especially effective against Gram-negative and anaerobic bacteria. It is a conjugate acid of cefminox(1-).  It is also related to or classified as cephamycin . It is also related to or classified as tetrazoles.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)CO)O)O)O)O</smiles> is a glucotriose consisting of three molecules of beta-D-glucopyranose joined in a linear sequence by (1->4) and (1->6) glycosidic linkages.
The molecule <smiles>COC1=C2C(=C(C3=C1OC=C3)[O-])C=CC(=O)O2</smiles> is a phenolate anion that is the conjugate base of 5-hydroxyxanthotoxin, obtained by deprotonation of the hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 5-hydroxyxanthotoxin.
The molecule <smiles>CC1C2=N[C@@](CC3=N/C(=C(\\C4=N[C@@]([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)([C@@]([C@@H]4CCC(=O)O)(C)CC(=O)O)C)/C)/[C@@]([C@@H]3CCC(=O)O)(C)CC(=O)O)(C(=C2CCC(=O)O)C)C</smiles> is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which eight methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction and decarboxylation. It is a conjugate acid of a precorrin-8X(7-).
The molecule <smiles>N(C(CSC(F)F)=O)[C@@]1(OC)[C@@]2(N(C1=O)C(=C(CO2)CSC=3N(CCO)N=NN3)C(=O)O)[H]</smiles> is A second-generation oxacephem antibiotic in which the oxazine ring is substituted at C-3 with a hydroxyethyl-substituted tetrazolylthiomethyl group and the azetidinone ring carries 7alpha-methoxy and 7beta-{2-[(difluoromethyl)thiomethyl]acetamido} substituents. It has the role of antibacterial drug.  It is also related to or classified as oxacephem . It is also related to or classified as N-acyl-amino acid, organonitrogen heterocyclic antibiotic.
The molecule <smiles>CC(=O)[C@H]([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O</smiles> is a sedoheptulose derivative and a ketoheptose phosphate. It derives from a sedoheptulose. It is a conjugate acid of a 1-deoxy-D-altro-heptulose 7-phosphate(2-).
The molecule <smiles>C1CC(C1)C(=O)NC[C@H]2[C@@H]([C@@H](N2C(=O)CC3=CC=NC=C3)CO)C4=CC=CC=C4</smiles> is N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-3-phenyl-2-azetidinyl]methyl]cyclobutanecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OC(CNC(=O)C1=CC=CC=C1)CC(O)=O</smiles> is 4-(benzoylamino)-3-hydroxybutanoic acid. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCC\C=C\CCCCCCCCCCCC(N)=O</smiles> is A 13-docosenamide in which the double bond adopts an (E)-configuration. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as 13-docosenamide .
The molecule <smiles>NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12</smiles> is A member of the class of isoquinolines that is isoquinoline-8-sulfonamide which is substituted by chlorine at position 5 and in which the sulfonamide nitrogen is substituted by a 2-aminoethyl group. It is an inhibitor of casein kinase I. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor.  It is also related to or classified as sulfonamide . It is also related to or classified as organochlorine compound . It is also related to or classified as isoquinolines, primary amino compound.
The molecule <smiles>C(OCOC(C(C)(C)C)=O)(=O)C=1N2[C@@]([C@@H](C2=O)NC(/C(=N\OC)/C=3N=C(SC3)N)=O)(SCC1C)[H]</smiles> is cefetamet pivoxil. It is also related to or classified as pivaloyloxymethyl ester . It is also related to or classified as cephams . It is also related to or classified as oxime O-ether . It is also related to or classified as 1,3-thiazoles.
The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N)O</smiles> is a tetrapeptide composed of L-aspartic acid, L-leucine, L-threonine and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine, a L-threonine and a L-serine.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OCC(C(=O)C3C=C2)C4=CC=C(O)C=C4)CO</smiles> is Dihydrodaidzin. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>CCCCCC/C=C\\CCNS(=O)(=O)[O-]</smiles> is an organic sulfamate oxoanion that is the conjugate base of (3Z)-dec-3-en-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)-dec-3-en-1-ylsulfamic acid.
The molecule <smiles>CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(=Cc6c(CC([O-])=O)c(CCC([O-])=O)c7CC8=[N+]9C(=C(CC([O-])=O)[C@@]8(C)CCC([O-])=O)C12N3[Co--]59n67)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O</smiles> is A precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of  cobalt-precorrin-4; major species at pH 7.3. It is also related to or classified as precorrin carboxylic acid anion.
The molecule <smiles>C[C@@]1(CCC([O-])=O)C(CC([O-])=O)=C2[N+]3=C1CC1=[N+]4[C@@](C)(CC5=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C6=[N+]5[Co--]34N3C(=C6)[C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@]23C)C(CC([O-])=O)=C1CCC([O-])=O</smiles> is A precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-6A; major species at pH 7.3. It is also related to or classified as precorrin carboxylic acid anion.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(OCOC(C(C)(C)C)=O)(=O)C=1N2[C@]([C@H](C1SC3CN(C3)C4=NCCS4)C)([C@](C2=O)([C@@H](C)O)[H])[H]</smiles> is tebipenem pivoxil. It is also related to or classified as pivaloyloxymethyl ester . It is also related to or classified as carbapenems .
The molecule <smiles>CCCCCCCCCCCCC[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 an acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxypalmitoyl-CoA; principal microspecies at pH 7.3. It is a conjugate base of a (S)-3-hydroxypalmitoyl-CoA.
The molecule <smiles>CCCCCOc1ccc(cc1)-c1cc(no1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)c(OS(O)(=O)=O)c1)[C@H](O)CC(N)=O</smiles> is A cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall. It is used as the sodium salt for the treatment of invasive candidiasis, and of aspergillosis in patients who are intolerant of other therapy. It has the role of antiinfective agent. It is also related to or classified as echinocandin, antibiotic antifungal drug.
The molecule <smiles>O([C@H]1C[C@H](O)[C@@H](CO1)O)[C@@H]2C=3C(=C(O)C4=C(C3O)C(=O)C=5C(C4=O)=CC=CC5)C[C@](C2)(C(C)=O)N</smiles> is A synthetic anthracycline antibiotic with molecular formula C25H25NO9. A specific inhibitor of topoisomerase II, it is used (particularly as the hydrochloride salt) in the treatment of cancer, especially lung cancer, where it is a prodrug for the active metabolite, ambrucinol. It has the role of topoisomerase II inhibitor. It has the role of antineoplastic agent. It has the role of prodrug. It is also related to or classified as quinone . It is also related to or classified as anthracycline antibiotic, primary amino compound, tetracenes, methyl ketone.
The molecule <smiles>C[N+](C)(C)C(CCC(=O)[O-])OC(=O)CCCCCC(=O)O</smiles> is an O-acylcarnitine having pimeloyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
The molecule <smiles>[H][C@@]1(C2=CC=CC(=C2)[N+]([O-])=O)C(C(=O)OC)=C(C)NC(C)=C1C(=O)OCCN(C)CC1=CC=CC=C1</smiles> is the R-enantiomer of nicardipine. It has the role of antihypertensive agent. It has the role of calcium channel blocker. It is also related to or classified as 2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC(=O)C=CC3C=C2)CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O</smiles> is 2-Oxo-2H-chromen-7-yl 6-O-Beta-D-xylopyranosyl-Beta-D-glucopyranoside.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>CC1(C2CC=C(C1C2)C(=O)O)C</smiles> is a monoterpenoid that is 6,6-dimethylbicyclo[3.1.1]hept-2-ene substituted by a carboxy group at position 2. It has a role as a human xenobiotic metabolite, a human urinary metabolite and a plant metabolite. It is a monoterpenoid, an alpha,beta-unsaturated monocarboxylic acid and a bridged compound. It derives from an alpha-pinene.
The molecule <smiles>[NH3+]CCC1=CC(=O)C(=O)C=C1</smiles> is A primary ammonium ion that is the conjugate acid of dopamine quinone, resulting from the protonation of the primary amino group. Major species at pH 7.3. It is a conjugate acid of dopaminoquinone. It is also related to or classified as primary ammonium ion .
The molecule <smiles>COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1</smiles> is A dihydropyridine that is 1,4-dihydropyridine substituted by a methyl, {2-[benzyl(methyl)amino]ethoxy}carbonyl, 3-nitrophenyl, methoxycarbonyl and methyl groups at positions 2, 3, 4, 5 and 6, respectively.  It is also related to or classified as methyl ester .  It is also related to or classified as dihydropyridine .  It is also related to or classified as diester . It is also related to or classified as benzenes, C-nitro compound, tertiary amino compound.
The molecule <smiles>CC(C)(C)[C@H](O)C(=C/c1ccc(Cl)cc1)\n1cncn1</smiles> is A (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol that has S configuration at the chiral centre. It is the enantiomer of (R)-uniconazole; the fungicide and plant growth retardant uniconazole is the racemic mixture comprising (R)-uniconazole and uniconazole-P. It has the role of plant growth retardant. It has the role of antifungal agrochemical. It has the role of EC 1.14.13.78 (ent-kaurene oxidase) inhibitor. It is also related to or classified as (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol . It is also related to or classified as conazole fungicide, triazole fungicide.
The molecule <smiles>CCCCCCCCCCCCCC[C@H](C(=O)O)O</smiles> is the R-enantiomer of 2-hydroxypalmitic acid. It is a conjugate acid of a (R)-2-hydroxyhexadecanoate. It is an enantiomer of a (S)-2-hydroxyhexadecanoic acid.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C(OC)=C(O)C4OC)CO</smiles> is Sudachiin A. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
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=CS3)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.