mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4Cl)CC(=O)NCC(F)(F)F</smiles> is N-[(2R,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-chlorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC(C)C(=O)[O-]</smiles> is a branched, short-chain, saturated fatty acid anion; the conjugate base of isobutyric acid, formed by deprotonation of the carboxylic acid group. It has a role as a plant metabolite and a human metabolite. It is a branched-chain saturated fatty acid anion and a fatty acid anion 4:0. It derives from a propionate. It is a conjugate base of an isobutyric acid.
The molecule <smiles>C1=CC(=CC=C1F)Br</smiles> is a member of the class of bromobenzenes that is bromobenzene carrying a fluoro atom at position 4. It is a member of bromobenzenes and a member of monofluorobenzenes.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is 1-[(4S,7S,8R)-5-acetyl-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-cyclohexylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CCCCN)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C(=O)O</smiles> is a dipeptide. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It contains a L-prolino group and a L-lysine residue.
The molecule <smiles>O[V](=O)([O-])[O-]</smiles> is a divalent inorganic anion obtained by removal of two protons from vanadic acid. It is a vanadium oxoanion and a divalent inorganic anion. It is a conjugate base of a dihydrogenvanadate. It is a conjugate acid of a vanadate(3-).
The molecule <smiles>[H]N(C)C</smiles> is A secondary aliphatic amine where both N-substituents are methyl. It has the role of metabolite.  It is also related to or classified as secondary aliphatic amine . It is also related to or classified as methylamines.
The molecule <smiles>CCC(=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A 6-(dimethylamino)-4,4-diphenylheptan-3-one that has (S)-configuration. It is the less active enantiomer of methadone and has very little activity on opioid receptors and mainly responsible for the inhibition of hERG K+ channels and thus for cardiac toxicity. The drug is currently under clinical development for the treatment of major depressive disorder. It has the role of opioid analgesic. It has the role of NMDA receptor antagonist. It is also related to or classified as 6-(dimethylamino)-4,4-diphenylheptan-3-one .
The molecule <smiles>CCC1CC1C/C=C\\CC2CC2C[C@H]([C@@H](CC)C(=O)[O-])O</smiles> is the conjugate base of alpha-mycolic acid type-3 (V'). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group followed by a cis C=C double bond and another distal cis-cyclopropyl group in the meromycolic chain.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and propionyl respectively. It derives from a hexadecanoic acid and a propionic acid.
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)C)O</smiles> is a hexacyclic triterpenoid that consists of oleanane substituted by hydroxy groups at 3beta and 16alpha-position and an oxolane bridge at positions 13 and 28. It is a bridged compound, a diol, a cyclic ether and a hexacyclic triterpenoid. It derives from a hydride of an oleanane.
The molecule <smiles>[26Al]</smiles> is the radioactive isotope of aluminium with relative atomic mass 25.986892 and half-life of 717,000 years. It is also related to or classified as aluminium atom .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](COS(O)(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino trisaccharide consisting of N-acetylglucosamine having an alpha-L-fucosyl residue attached at the 3-position and a beta-D-galactosyl residue attached at the 4-position. It is also related to or classified as glucosamine oligosaccharide, oligosaccharide sulfate, trisaccharide derivative.
The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CCCCNC(=O)[C@H](CCS)N)C(=O)O)N</smiles> is a branched tripeptide in which L-homocysteine and L-valine are linked via peptide bonds to the epsilon- and alpha-nitrogens respectively of L-lysine.
The molecule <smiles>O.O.O.CS(O)(=O)=O.Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12</smiles> is the methanesulfonate trihydrate salt of ziprasidone. It is also related to or classified as hydrate, methanesulfonate salt.
The molecule <smiles>N[C@@H](CCCCn1c(CO)ccc1C=O)C(O)=O</smiles> is an N-substituted pyrraline formed via Maillard reaction of L-lysine with glucose. It is also related to or classified as N-substituted pyrraline . It is also related to or classified as L-lysine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C=12C(=CC=CC1)N=C(S2)C=3C=C(C=CC3O)F</smiles> is A member of the class of benzothiazoles that is 1,3-benzothiazole in which the hydrogen at position 2 has been replaced by a 5-fluoro-2-hydroxyphenyl group.   It is also related to or classified as monofluorobenzenes . It is also related to or classified as fluorophenol, benzothiazoles.
The molecule <smiles>CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A ketone that is heptan-3-one substituted by a dimethylamino group at position 6 and two phenyl groups at position 4. Its functional parent is heptan-3-one. It is also related to or classified as ketone . It is also related to or classified as benzenes, tertiary amino compound, diarylmethane.
The molecule <smiles>CCOC(=O)CN1C(=O)C=CC(=N1)C=CC2=CC=CC=C2</smiles> is 2-[6-oxo-3-(2-phenylethenyl)-1-pyridazinyl]acetic acid ethyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>CC(=C)C[C@H]1CC[C@@]2([C@@H]1[C@@](CC[C@H]2O)(C)O)C</smiles> is a sesquiterpenoid that is (+)-homalomenol A in which the double bond of the 2-methylpropen-1-yl group has migrated from the 1-2 position to the 2-3 position. It has a role as a plant metabolite. It is a carbobicyclic compound, a diol, a secondary alcohol, a tertiary alcohol, an olefinic compound and a sesquiterpenoid.
The molecule <smiles>OCCc1ccc(O)c(O)c1</smiles> is A member of the class of catechols that is benzene-1,2-diol substituted by a 2-hydroxyethyl group at position 4. Isolated from Olea europaea, it exhibits antioxidant and antineoplastic activities. It has the role of antioxidant. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is 2-(4-hydroxyphenyl)ethanol. It is also related to or classified as primary alcohol . It is also related to or classified as catechols .
The molecule <smiles>CN(C)C(CSS(=O)(=O)O)CSS(=O)(=O)O</smiles> is a nereistoxin analogue insecticide that is 2-(dimethylamino)propane-1,3-dithiol with both sulfhydryls bearing sulfate groups. It is a conjugate acid of a thiosultap(1-).
The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)COC)[C@H](C)CO</smiles> is N-[[(4R,5S)-8-(4-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>OC(=O)C=1C=2C(N(CCCCC(O)=O)C1)=CC=CC2</smiles> is PB-22 N-pentanoic acid-3-carboxyindole metabolite. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>C[C@H]([C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)O</smiles> is a monoterpenoid indole alkaloid that is (-)-vincadifformine which carries a hydroxy group at position 19R. A natural product found in several plant species including Catharanthus roseus and Vinca minor. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a methyl ester, an alkaloid ester, a secondary alcohol, an Aspidosperma alkaloid, a tertiary amino compound and a secondary amino compound. It is a conjugate base of a (-)-minovincinine(1+). It is an enantiomer of a (+)-minovincinine.
The molecule <smiles>C(C(CCSSCCC(C(=O)O)N)N)(O)=O</smiles> is an organic disulfide obtained by oxidative dimerisation of homocysteine. It has the role of human metabolite. It is also related to or classified as homocystines.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3OC</smiles> is 2-methoxy-N-[(4S,7R,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-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>S(C1=CC=C(CCCCCCCCCCCC)C=C1)(O)(=O)=O</smiles> is A member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 4 of the phenyl ring is substituted by a dodecyl group. It is also related to or classified as dodecylbenzenesulfonic acid.
The molecule <smiles>CCC(=O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A 6-(dimethylamino)-4,4-diphenylheptan-3-one that has (R)-configuration. It is the active enantiomer of methadone and its hydrochloride salt is used to treat adults who are addicted to drugs such as heroin and morphine. It has the role of opioid analgesic. It has the role of antitussive. It has the role of mu-opioid receptor agonist. It has the role of NMDA receptor antagonist. It is also related to or classified as 6-(dimethylamino)-4,4-diphenylheptan-3-one .
The molecule <smiles>C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5CC[C@@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of allodeoxycholoyl-CoA; major species at pH 7.3. It is a conjugate base of an allodeoxycholoyl-CoA.
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 A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of 2-(E)-O-feruloyl-D-galactaric acid. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>S1C(=C(C=C1)C)C=C2N=C(OC2=O)C</smiles> is 2-methyl-4-[(3-methyl-2-thienyl)methylene]-1,3-oxazol-5(4H)-one. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)OC)OC2=O)O</smiles> is a gibberellin ester that is the methyl ester of gibberellin A1. It is a gibberellin ester, a lactone, an organic heteropentacyclic compound, a methyl ester, a tertiary alcohol and a secondary alcohol. It derives from a gibberellin A1.
The molecule <smiles>NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(O)=O</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of N-(3-carboxypropanoyl)-N-hydroxycadaverine with the amino group of N-(3-carboxypropanoyl)-N-hydroxycadaverine. It is a siderophore isolated from the marine bacterium Tenacibaculum mesophilum. It has the role of siderophore. It has the role of marine metabolite. It has the role of bacterial metabolite. Its functional parent is N-(3-carboxypropanoyl)-N-hydroxycadaverine. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as hydroxamic acid, primary amino compound, amino monocarboxylic acid.
The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)COC)[C@@H](C)CO</smiles> is N-[[(4S,5S)-8-(4-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>C1=CC(=CC=C1C(=O)NCC(=O)O)N</smiles> is an N-acylglycine that is the 4-amino derivative of hippuric acid; used as a diagnostic agent in the measurement of renal plasma flow. It has a role as a Daphnia magna metabolite. It is a conjugate acid of a p-aminohippurate.
The molecule <smiles>C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC2=C1C</smiles> is Cyclopamine. It has the role of glioma-associated oncogene inhibitor. It is also related to or classified as piperidines.
The molecule <smiles>C[C@]1(CC(=O)C=C2[C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C(=O)O</smiles> is a tetracyclic diterpenoid obtained by catabolism of gibberellin A51. It has a role as a metabolite. It is a dicarboxylic acid, an enone and a tetracyclic diterpenoid. It derives from a gibberellin A51. It derives from a hydride of an ent-gibberellane.
The molecule <smiles>Cc1cn(CCCC[C@H](N)C(O)=O)c[n+]1CCCC[C@H](N)C(O)=O</smiles> is an imidazolium ion formed via cyclo-dimerisation of L-lysine and methylglyoxal. It has the role of epitope. It is also related to or classified as L-lysine derivative, imidazolium ion, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>[Kr]</smiles> is krypton (81mKr) gas. It is also related to or classified as noble gas molecular entity.
The molecule <smiles>CC(C1=CC=CC=C1N2C=CC=N2)NCC(=O)NC3=NC=CN=C3</smiles> is a member of the class pyrazines that is pyrazin-2-amine in which one of the amino protons is substituted by a ({1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}amino)acetyl group. It is a member of pyrazines, a secondary carboxamide, a glycine derivative, a member of pyrazoles and a secondary amino compound.
The molecule <smiles>[H]C(=CC([H])=C1Oc2ccccc2N1CC)c1oc2ccccc2[n+]1CC</smiles> is the cationic form of a C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has the role of fluorochrome. It is also related to or classified as cyanine dye, 1,3-benzoxazoles, benzoxazolium ion.
The molecule <smiles>CC1=CC(=CC(=C1N)S(=O)(=O)[O-])C(=C2C=CC(=[NH+]C3=CC=C(C=C3)S(=O)(=O)[O-])C=C2)C4=CC=C(C=C4)NC5=CC=C(C=C5)S(=O)(=O)[O-]</smiles> is an arenesulfonate oxoanion that is a dianion resulting from the removal of a proton from all three sulfonic acid groups of NSC 56820 and the protonation of its imino nitrogen. The disodium salt is the biological stain C.I. Acid Blue 22, also known as water blue. It is a conjugate base of a NSC 56820.
The molecule <smiles>C(CCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C([O-])=O)CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC</smiles> is A very long-chain fatty acid anion that is the conjugate base of keto mycolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as very long-chain fatty acid anion . It is also related to or classified as mycolate, branched-chain fatty acid anion, oxo fatty acid anion.
The molecule <smiles>CC(C)[C@H]([NH3+])C([O-])=O</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-valine; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>C1[C@H](C2=C(NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an N-glycosyl in which (8R)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol is attached to ribofuranose via a beta-N(3)-glycosidic bond. compound The parent of the class of coformycins. It has a role as an EC 3.5.4.4 (adenosine deaminase) inhibitor. It is a conjugate base of a coformycin(1+).
The molecule <smiles>C1=CC(=CC=C1C[C@@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=O)CBr</smiles> is a tetracarboxylic acid consisting of ethylenediaminetetraacetic acid having a 4-bromoacetamidobenzyl group at the C1-position and (S)-configuration. It has a role as a chelator.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC)C</smiles> is 1-[(4S,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]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>NCCO[N+]([O-])=O</smiles> is A nitrate ester resulting from the formal condensation of the hydroxy group of ethanolamine with the hydroxy group of nitric acid. It causes vasodilation by generating nitric oxide and is used for the treatment of angina pectoris and ischemic heart disease. It has the role of vasodilator agent. Its functional parent is ethanolamine. It is also related to or classified as primary amino compound, nitrate ester.
The molecule <smiles>COCCOC[C@H](CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)O</smiles> is a dicarboxylic acid monoamide obtained by formal condensation between the amino group of cis-4-aminocyclohexanecarboxylic acid and the cyclopentanecarboxylic acid group of 1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarboxylic acid. A potent inhibitor of neutral endopeptidase (NEP, neprilysin, EC 3.4.24.11), it is used as its 2,3-dihydro-1H-inden-5-yl ester prodrug in the treatment of chronic heart failure. It has a role as an EC 3.4.24.* (metalloendopeptidase) inhibitor. It is a dicarboxylic acid and a dicarboxylic acid monoamide.
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O)O)O)O)O)O</smiles> is an anthocyanidin glycoside that is the cinnamate ester obtained by the formal condensation of 6''-hydroxy group of pelargonidin 3-O-beta-D-glucoside with trans-4-coumaric acid. It has a role as a plant metabolite. It is an anthocyanidin glycoside, a monosaccharide derivative and a cinnamate ester. It derives from a trans-4-coumaric acid and a pelargonidin 3-O-beta-D-glucoside.
The molecule <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C=C2C[C@@H](O)CC[C@]12C</smiles> is an androstanoid that is dehydroepiandrosterone carrying an additional hydroxy substituent at the 7beta-position. It is a metabolite of dehydroepiandrosterone. It has the role of estrogen. It has the role of animal metabolite. It has the role of human blood serum metabolite. Its functional parent is dehydroepiandrosterone. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 17-oxo steroid . It is also related to or classified as 7beta-hydroxy steroid . It is also related to or classified as androstanoid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O</smiles> is a dicarboximide that is isoindole-1,3(2H)-dione in which the hydrogen attached to the nitrogen is substituted by a 2,6-dioxopiperidin-3-yl group. It is a member of piperidones and a member of phthalimides.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@H](C)CO</smiles> is N-[[(2R,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>NCCO[N+]([O-])=O.CC1=CC=C(C=C1)S(O)(=O)=O</smiles> is an organosulfonate salt obtained by combining equimolar amounts of aminoethyl nitrate and 4-toluenesulfonic acid. Used as a vasodilator for the treatment of angina. It has the role of vasodilator agent. It is also related to or classified as organosulfonate salt.
The molecule <smiles>C(CC[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-])C[C@@H](C(=O)[O-])[NH3+]</smiles> is the conjugate base of L-saccharopine arising from deprotonation of all three carboxy groups and protonation of the primary and secondary amino groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an alpha-amino-acid anion and a tricarboxylic acid anion. It is a conjugate base of a L-saccharopine.
The molecule <smiles>O(C=1C=C(CCCCCCCCCCCCCCC)C=CC1C(O)=O)C(=O)C</smiles> is 2-acetyloxy-4-pentadecylbenzoic acid. Its functional parent is acetylsalicylic acid.   It is also related to or classified as carboxylic ester . It is also related to or classified as benzoic acids, salicylates.
The molecule <smiles>[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[K+]</smiles> is a metal sulfate composed of potassium, aluminium and sulfate ions in the ration 1:1:2. It has a role as a flame retardant, a mordant and an astringent. It is a metal sulfate, an aluminium salt and a potassium salt. It contains an aluminium(3+).
The molecule <smiles>CS(=O)(=O)CCC(C(=O)O)N</smiles> is a methionine derivative in which the sulfur has been oxidised to the corresponding sulfone. It is a methionine derivative, a sulfone and a non-proteinogenic alpha-amino acid.
The molecule <smiles>O1C(NC=C(C(=O)CCC)C(OCC)=O)=CC=C1C(OC)=O</smiles> is methyl 5-{[2-(ethoxycarbonyl)-3-oxohex-1-enyl]amino}-2-furoate. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>COC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OC)=C(O)C=C1</smiles> is A dimethoxyflavone that is quercetin in which the hydroxy groups at the 3' and 7 positions have been replaced by methoxy groups. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is quercetin. It is a conjugate acid of rhamnacene-3-olate.   It is also related to or classified as phenols . It is also related to or classified as dimethoxyflavone, trihydroxyflavone, aromatic ether.
The molecule <smiles>CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCCC4)C)C</smiles> is a steroid ester that is 5alpha-androstane substituted by an acetoxy group at position 17. It is a steroid ester, an androstanoid and an acetate ester. It derives from a hydride of a 5alpha-androstane.
The molecule <smiles>Cc1ncc(CO)c(CN)c1O</smiles> is A monohydroxypyridine that is pyridine substituted by a hydroxy group at position 3, an aminomethyl group at position 4, a hydroxymethyl group at position 5 and a methyl group at position 2. The 4-aminomethyl form of vitamin B6, it is used (in the form of the hydrochloride salt) for treatment of diabetic nephropathy. It has the role of iron chelator. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of nephroprotective agent. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as vitamin B6, monohydroxypyridine, hydroxymethylpyridine, aminoalkylpyridine.
The molecule <smiles>CC1(C)CC(=O)N(CCCC[NH+]2CCN(CC2)C2=NC=CC=N2)C(=O)C1</smiles> is A tertiary ammonium ion that is conjugate acid of gepirone resulting from the protonation of the piperazine nitrogen; Major species at pH 7.3. It is a conjugate acid of gepirone. It is also related to or classified as tertiary ammonium ion .