mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Cl.CCN(CC)CCOC(=O)c1ccc(N)cc1Cl</smiles> is the monohydrochloride salt of chloroprocaine. Used as a local anaesthetic, particularly for oral surgery, it has the advantage over lidocaine of constricting blood vessels, so reducing bleeding. It has the role of central nervous system depressant. It has the role of local anaesthetic. It has the role of peripheral nervous system drug. It is also related to or classified as hydrochloride.
The molecule <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@]4(O)[C@]5(C=CC(=O)C([C@]5(O)CC[C@]4(O3)C)(C)C)C</smiles> is Terreulactone B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(=O)O[C@H]1C[C@H](C([C@]2([C@]1([C@H]3CC4=C(C=CO4)C(=C)[C@@H]3CC2)C)O)(C)C)OC(=O)C</smiles> is a tetracyclic diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a cyclic ether, a tertiary alcohol and a tetracyclic diterpenoid.
The molecule <smiles>O[C@H](C(O)/C=C/C=C/C=C\C=C\[C@H](O)C/C=C\CCC(O)=O)C/C=C\CC</smiles> is (4Z,7R,8E,10Z,12E,14E,17S,19Z)-7,16,17-Trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CC(C)C)N)=O)[C@H]3O</smiles> is an L-leucine derivative that is the ester obtained by formal condensation of the carboxy group of L-leucine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite. Its functional parent is adenosine 5'-monophosphate.    It is also related to or classified as alpha-amino acid ester . It is also related to or classified as L-leucine derivative, purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate.
The molecule <smiles>C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)OC)[O-])O</smiles> is A phenolate anion that is the conjugate base of xanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion.
The molecule <smiles>N1([O])C(OCC1(C)C)(CCCCCCCCCCCCCCC(OC)=O)CC</smiles> is 16-DOXYL-stearic acid methyl ester. Its functional parent is 16-DOXYL-stearic acid. It is also related to or classified as aminoxyls.
The molecule <smiles>C1(=C(NC(=O)NC1=O)O)O</smiles> is a nucleobase analogue that is uracil substituted at positions 5 and 6 by hydroxy groups. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidone, a nucleobase analogue and a hydroxypyrimidine. It derives from a uracil.
The molecule <smiles>CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(O)=O</smiles> is A tripeptide consisting of AcTyrGlyGly. It is also related to or classified as tripeptide .
The molecule <smiles>CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC</smiles> is a diamine that is ergoline in which the beta-hydrogen at position 8 is replaced by a (methylthio)methyl group and the hydrogen attached to the piperidine nitrogen (position 6) is replaced by a propyl group. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used as the mesylate salt in the management of Parkinson's disease, although it was withdrawn from the U.S. and Canadian markets in 2007 due to an increased risk of cardiac valve dysfunction. It has a role as an antiparkinson drug and a dopamine agonist. It is a diamine, an organic heterotetracyclic compound and a methyl sulfide. It is a conjugate base of a pergolide(1+).
The molecule <smiles>[H][C@]1(CCC[C@]([H])(CC(=O)c2ccccc2)N1C)C[C@H](O)c1ccccc1</smiles> is an optically active piperidine alkaloid having a 2-oxo-2-phenylethyl substituent at the 2-position and a 2-hydroxy-2-phenylethyl group at the 6-position. It has the role of nicotinic acetylcholine receptor agonist.  It is also related to or classified as tertiary amine . It is also related to or classified as piperidine alkaloid, aromatic ketone.
The molecule <smiles>CCCCC[C@H]1[C@@H](CCC1=O)CC(O)=O</smiles> is (+)-9,10-dihydrojasmonic acid. It is also related to or classified as dihydrojasmonic acid, oxo carboxylic acid.
The molecule <smiles>C(OC[C@@H](C(O)=O)N)(CCC(O)=O)=O</smiles> is A dicarboxylic acid monoester obtained by formal condensation of one of the carboxy groups of succinic acid with the side-chain hydroxy group of L-serine. It is an intermediate in the biosynthesis of the amino acid cysteine in fungi and bacteria. It has the role of EC 2.5.1.48 (cystathionine gamma-synthase) inhibitor. It is a conjugate acid of O-succinyl-L-serinate(1-). It is also related to or classified as hemisuccinate, amino dicarboxylic acid, L-serine derivative.
The molecule <smiles>C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O</smiles> is a seventenn-membered polypeptide consisting of Phe, Gly, Gly, Phe, Thr, Gly, Ala, Arg, Lys, Ser, Ala, Arg, Lys, Leu, Ala, Asn and Gln residue joined in sequence. It has a role as a human metabolite and a rat metabolite. It is an organic molecular entity and a polypeptide.
The molecule <smiles>N1([O])C(OCC1(C)C)(CCCCCCCCCCCCC)CCCC(O)=O</smiles> is 5-DOXYL-stearic acid. Its functional parent is 4,4-dimethyloxazolidine-N-oxyl. Its functional parent is octadecanoic acid. It is also related to or classified as aminoxyls.
The molecule <smiles>CC(C[C@H](N)C(O)=O)C(O)=O</smiles> is A 4-methylglutamic acid that has L-configuration. It is a conjugate acid of 4-methyl-L-glutamate(1-).  It is also related to or classified as 4-methylglutamic acid . It is also related to or classified as methyl-L-glutamic acid.
The molecule <smiles>CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)N)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C</smiles> is a taxane diterpenoid that is paclitaxel which is lacking the N-benzoyl group. It is a biosynthetic precursor of paclitaxel. It has a role as a metabolite. It is a primary amino compound, a taxane diterpenoid, a tetracyclic diterpenoid and an acetate ester. It derives from a baccatin III. It is a conjugate base of a 3'-N-debenzoyltaxol(1+).
The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CC)C(=C2C)C=C</smiles> is A cyclic tetrapyrrole anion that is the conjugate base of 8,12-diethyl-3-vinylbacteriochlorophyllide d, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>CC(C)=C</smiles> is an alkene that is prop-1-ene substituted by a methyl group at position 2.  It is also related to or classified as alkene . It is also related to or classified as gas molecular entity.
The molecule <smiles>O[C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](N6[C@@]([C@H]5C)(CC[C@@H](C6)C)[H])(C4)[H])[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]</smiles> is Demissidine. It is also related to or classified as alkaloid . It is also related to or classified as steroid . It is also related to or classified as organic heteropolycyclic compound.
The molecule <smiles>[C@@H](O)([C@H](COP([O-])([O-])=O)O)[C@@H](O)C(=O)CO</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of keto-L-tagatose 6-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C</smiles> is a sterol ester that is the O-succinoyl derivative of 3beta-hydroxy-5alpha-pregnan-20-one. It is a dicarboxylic acid monoester, a sterol ester, a 20-oxo steroid and a hemisuccinate.
The molecule <smiles>OC(=O)C1C(CC(=CC1C2=C(O)C=C(C=C2O)/C=C/C3=C(O)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3)C)C5=C(O)C=C(O)C=C5</smiles> is 6-{4-[(E)-2-{4-[6-carboxy-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-3,5-dihydroxyphenyl}ethenyl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>OC1CC2[C@@]([C@@]3([C@]([C@]4([C@@]([C@H](CC4)C(CC/C(/C(C)C)=C/C)C)(CC3)C)[H])(CC2)[H])[H])(CC1)C</smiles> is Isofucostanol. It is also related to or classified as C29-steroid . It is also related to or classified as steroid .
The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]23[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C=C[C@@H]7O)C)O6)C)C</smiles> is a withanolide that is 5beta,6beta:16alpha,17alpha-diepoxywitha-2,24-dienolide substituted by a hydroxy group at position 4 and an oxo group at position 1. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a NF-kappaB inhibitor. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a withanolide and an epoxy steroid.
The molecule <smiles>[C@H](O)([C@@H](COP([O-])([O-])=O)O)[C@H](O)C(=O)CO</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of keto-D-tagatose 6-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CN1CCC(=CC1)C2=CC=CC=C2</smiles> is a tetrahydropyridine that is 1,2,3,6-tetrahydropyridine substituted by a methyl group at position 1 and a phenyl group at position 4. It has a role as a neurotoxin. It is a member of methylpyridines, a phenylpyridine and a tetrahydropyridine.
The molecule <smiles>O[C@H](C(CO)(C)C)C(=O)N/C=C/C(O)=O</smiles> is CJ-15,801. Its functional parent is acrylic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C=1C(=CC=CC1)[S@@+](C)[O-]</smiles> is A (methylsulfinyl)benzene that has R configuration at the chiral sulfur. It is also related to or classified as (methylsulfinyl)benzene .
The molecule <smiles>CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1</smiles> is an  organic thiophosphate that is O,O-dimethyl O-pyrimidin-4-yl phosphorothioate substituted by a methyl group at position 6 and a diethylamino group at position 2. It has the role of acaricide. It has the role of insecticide. It has the role of agrochemical. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of environmental contaminant. Its functional parent is 2-diethylamino-6-methylpyrimidin-4(1H)-one. It is also related to or classified as organic thiophosphate, aminopyrimidine.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)C(C(C2=O)(O)O)(O)O</smiles> is a ketone hydrate that is naphthalene-1,2,3,4-tetrone in which water has been added to the keto groups at positions 2 and 3. It has been used as an antiviral agent in nasal ointment. It has a role as an antipsoriatic, an antibacterial agent and a topoisomerase inhibitor. It is a member of tetralins and a ketone hydrate. It derives from a naphthalene-1,2,3,4-tetrone.
The molecule <smiles>C=1C(=CC=CC1)SC</smiles> is an aryl sulfide that is thiophenol in which the hydrogen of the thiol group has been replaced by a methyl group. Its functional parent is thiophenol. It is also related to or classified as benzenes, aryl sulfide.
The molecule <smiles>C(CC=O)CC(=O)O</smiles> is an oxopentanoic acid with the oxo group in the 5-position. It is an omega-oxo fatty acid, an aldehydic acid and an oxopentanoic acid. It is a conjugate acid of a 5-oxopentanoate.
The molecule <smiles>CC(C[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of 4-methyl-L-glutamic acid, having anionic carboxy groups and a cationic amino group. Major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)([C@@]5(C(=CC4)C[C@@H](O)CC5)C)[H])[H])(C2)[H])C)([C@@H]([C@@]16NCC(CC6)C)C)[H])[H]</smiles> is Tomatidinol. It is also related to or classified as steroid . It is also related to or classified as azaspiro compound, oxaspiro compound.
The molecule <smiles>O(C(CCCCCCCCC)CCC/C=C/C)C(=O)/C=C(/C)\C(O)=O</smiles> is Chaetomellic acid B. It is also related to or classified as fatty acid ester .
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](O2)OC[C@@H]3[C@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H](C(O4)O)O)O)O)O[C@@H]5[C@H]([C@@H]([C@H](O5)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@H]7[C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O</smiles> is a branched octasaccharide comprising six D-arabinofuranose and two mannopyranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-arabinosyl-(1->2)-[alpha-mannosyl-(1->5)]-alpha-arabinosyl trisaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue.
The molecule <smiles>O=C1CCC(=O)CC1</smiles> is A cyclohexanedione with oxo substituents at positions 1 and 4. It is also related to or classified as cyclohexanedione .
The molecule <smiles>C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)OC1</smiles> is a sterol 3-beta-D-glucoside having diosgenin as the sterol component. It has a role as a metabolite. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative, a hexacyclic triterpenoid and a spiroketal. It derives from a diosgenin. It derives from a hydride of a spirostan.
The molecule <smiles>N1([O])C(OCC1(C)C)(CCCCCCCCCCCCC)CCCC(OC)=O</smiles> is 5-DOXYL-stearic acid methyl ester. Its functional parent is 5-DOXYL-stearic acid. It is also related to or classified as aminoxyls.
The molecule <smiles>C([S+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C2N=CN=C3N)C([O-])=O</smiles> is A sulfonium betaine obtained by deprotonation of the carboxy groups and protonation of the amino group of S-adenosyl-S-carboxymethyl-L-homocysteine. Major microspecies at pH 7.3.  It is also related to or classified as L-alpha-amino acid zwitterion . It is also related to or classified as sulfonium betaine.
The molecule <smiles>C1CC(NC(=O)C1)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 6-ketopiperidine-2-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 6-ketopiperidine-2-carboxylic acid.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O</smiles> is zwitterionic form of S-adenosyl-L-homocysteine arising from migration of a proton from the carboxy group to the alpha-amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>COC=1C=CC(=C2C(=CNC(C12)=O)C3=CC=CC=C3)O</smiles> is an isoquinolinol that is 5-hydroxyisoquinolin-1(2H)-one which has been substituted at positions 4 and 8 by phenyl and methoxy groups, respectively. Isolated from the fermentation of an endophytic fungus Penicillium sp. R22 in Nerium indicum. It displayed weak antibacterial activity. It has the role of antifungal agent. It has the role of fungal metabolite. It is also related to or classified as isoquinolinol, aromatic ether.
The molecule <smiles>O(C(=O)CCC=C)C</smiles> is Methyl 4-pentenoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>ClCC(C1OC2=C(C1)C=3N(C=4C(C(=O)C3C(O)=C2)=CC=CC4)C)=C</smiles> is Alkaloid A6. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>O1CC(C2=C(O)C(OC)=C(O)C=C2)=CC3=C1C=C(O)C=C3</smiles> is Haginin C. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)O)CO)CO)O)O</smiles> is an amino disaccharide comprised of N-acetyl-beta-D-glucosamine linked (1->4) to D-mannose. It is an amino disaccharide, a glucosamine oligosaccharide, a glycosylmannose derivative and a member of acetamides.
The molecule <smiles>C([O-])(C(O)(C(=O)CO)CO)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 12-(octadecanoyloxy)octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-(octadecanoyloxy)octadecanoic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C2=CC(=C3C4=CC(=C(C=C4OC3=C2OC)OC)OC)OC)O)C</smiles> is a member of the class of dibenzofurans that is 1,4,7,8-tetramethoxydibenzo[b,d]furan substituted by a 4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl substituent at position 3. It has been isolated from Aspergillus taichungensis. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an aromatic ether, a member of dibenzofurans and a member of phenols.
The molecule <smiles>O1C(CC(=O)C2=C1C(O)=C(OC)C=C2O)C3=CC=CC=C3</smiles> is 5,8-Dihydroxy-7-methoxyflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C([O-])([C@H](O)C(O)(CO)CO)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>O=C1NCCCCC1NC(=O)NC(C)C</smiles> is N-isopropyl-N'-(2-oxoazepan-3-yl)urea. 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](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)OO4)C</smiles> is a sterol 3-beta-D-glucoside that is ergosta-6,9,22-triene-3beta-ol with a peroxy group between positions 5 and 8 and is substituted by a beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the fruit bodies of Chlorophyllum molybdites, it exhibits cytotoxicity against Kato III cells. It has a role as an antineoplastic agent and a fungal metabolite. It is a cholestanoid, an organic peroxide, a sterol 3-beta-D-glucoside and a monosaccharide derivative.
The molecule <smiles>[H][P+]([H])([H])[H]</smiles> is phosphonium. It is a conjugate acid of phosphane. It is also related to or classified as phosphorus hydride, onium cation.
The molecule <smiles>C/C(=C\\C1=CC=CC=C1)/C=C\\2/C(=O)N(C(=S)S2)CC(=O)O</smiles> is a monocarboxylic acid that is 1,3-thiazolidine which is substituted on the nitrogen by a carboxymethyl group, at positions 2 and 4 by thioxo and oxo groups, respectively, and at position 5 by a 2-methyl-3-phenylprop-2-en-1-ylidene group. It is an inhibitor of aldose reductase (which catalyses the conversion of glucose to sorbitol) and is used for the treatment of some diabetic complications, including neuropathy. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a member of thiazolidines and a monocarboxylic acid.
The molecule <smiles>C(O)C(=O)C(O)(COP([O-])(=O)[O-])CO</smiles> is major microspecies at pH 7.3. Its functional parent is apulose. It is also related to or classified as phospho sugar.
The molecule <smiles>COC1=CC(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4</smiles> is an indole alkaloid that is canthin-6-one substituted by a methoxy group at position 4. Isolated from the whole plants of Drymaria diandra, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an indole alkaloid, an enol ether, an enone and an organic heterotetracyclic compound. It derives from a canthin-6-one.
The molecule <smiles>O[C@H]1[C@H]([C@@H](O[C@H]([C@H]1OC(C)=O)C)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)OCCCCCN)O)OC(C)=O</smiles> is A disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2,4-di-O-acetyl-6-deoxy-alpha-L-talosyl residue. It is also related to or classified as glycoside . It is also related to or classified as disaccharide derivative.
The molecule <smiles>O=C(NO)C=1C=CC=NC1</smiles> is Nicoxamat. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>C1=C(C(=CC(=O)C1=O)O)CC(C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of topaquinone; major structure at pH 7.3. It is a tautomer of a topaquinone.
The molecule <smiles>O1C(OC=2C(=CC3=C(OC(=O)C=C3)C2)C)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-[(6-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>C1(=C(C=CC(=C1O)Cl)Cl)C([O-])=O</smiles> is major microspecies at pH 7.3. Its functional parent is dichlorobenzene. Its functional parent is salicylate. It is also related to or classified as benzoates.
The molecule <smiles>S1C=2N=C(C=C(C2C=3N=CN=C(OCC)C13)C)C</smiles> is 4-ethoxy-7,9-dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidine. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C([C@H](CC1=CC=CC=C1)NC(=O)[C@H]2N(CCC2)C([C@H](CCSC)NC(=O)[C@H]3N(CCC3)C(=O)CNC([C@H](CCCC[NH3+])NC([C@H](CC4=CN=CN4)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(=[NH2+])N)NC(=O)[C@H]5N(CCC5)C([C@H](CCCNC(=[NH2+])N)NC([C@H]6NC(=O)CC6)=O)=O)=O)=O)=O)=O)=O)=O)(=O)[O-]</smiles> is [Pyr1]apelin-13(2+). It has the role of human metabolite. It is also related to or classified as peptide cation.
The molecule <smiles>C(CCC(=O)O)C/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N</smiles> is a leukotriene that is leukotriene E4 in which the terminal methyl grop has been oxidised to the corresponding carboxylic acid. It is a L-cysteine thioether, a leukotriene, a non-proteinogenic L-alpha-amino acid, a secondary alcohol and a tricarboxylic acid. It derives from a leukotriene E4. It is a conjugate acid of a 20-carboxyleukotriene E4(2-).
The molecule <smiles>C1(=CC=C(C(=C1OC)C(O)=O)Cl)Cl</smiles> is A methoxybenzoic acid that is O-methylsalicylic acid substituted by chloro groups at positions 3 and 6. It has the role of herbicide. It has the role of synthetic auxin. It has the role of agrochemical. It has the role of xenobiotic. It has the role of environmental contaminant. It is a conjugate acid of 3,6-dichloro-2-methoxybenzoate. It is also related to or classified as dichlorobenzene . It is also related to or classified as methoxybenzoic acid.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,14R)-14-hydroxypentadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,14R)-14-hydroxypentadec-2-enoic acid. It is a conjugate acid of an ascr#25(1-).
The molecule <smiles>[NH3+]C[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC([O-])=O)cc1</smiles> is zwitterionic form of cetraxate arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.