mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-]</smiles> is an organic chloride salt having 3,7-bis(dimethylamino)phenothiazin-5-ium as the counterion. A commonly used dye that also exhibits antioxidant, antimalarial, antidepressant and cardioprotective properties. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor, an acid-base indicator, a fluorochrome, an antidepressant, a cardioprotective agent, an EC 3.1.1.8 (cholinesterase) inhibitor, a histological dye, an EC 4.6.1.2 (guanylate cyclase) inhibitor, an antioxidant, an antimicrobial agent, a neuroprotective agent, a physical tracer and an antimalarial. It contains a 3,7-bis(dimethylamino)phenothiazin-5-ium.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1</smiles> is A tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 7 and 8 and a farnesyl chain at position 2. A vitamin E family member that has potent anti-cancer properties against a wide-range of cancers. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of hepatoprotective agent. It has the role of radiation protective agent. It has the role of apoptosis inducer. It has the role of plant metabolite.  It is also related to or classified as tocotrienol . It is also related to or classified as vitamin E.
The molecule <smiles>CC1=C(C(CCC1O)(C)CO)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C</smiles> is a retinoid anion that is the conjugate base of all-trans-4,16-dihydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-4,16-dihydroxyretinoic acid.
The molecule <smiles>CCCCC[C@@H](CC[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O)O)O</smiles> is a prostaglandins Falpha that is prost-5-en-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It has a role as a rat metabolite. It is a prostaglandins Falpha and a hydroxy monocarboxylic acid. It derives from a prostaglandin F2alpha. It is a conjugate acid of a 13,14-dihydroprostaglandin F2alpha(1-).
The molecule <smiles>CCCCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of cis-dodec-3-enoyl-CoA; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as monounsaturated fatty acyl-CoA(4-) .
The molecule <smiles>[O-]C(=O)C1=[NH+]CCC1</smiles> is A zwitterion resulting from the transfer of a proton from the carboxy group to the nitrogen of 1-pyrroline-2-carboxylic acid; major species at pH 7.3. It is a conjugate acid of 1-pyrroline-2-carboxylate. It is also related to or classified as zwitterion .
The molecule <smiles>CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is the L-enantiomer of pinitol. Its functional parent is 1L-chiro-inositol. It is also related to or classified as pinitol .
The molecule <smiles>CC1=CC2=C(C3=C(CCCC3)C(=O)O2)C(=C1)OCC(=O)OC(C)C</smiles> is 2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c][1]benzopyran-1-yl)oxy]acetic acid propan-2-yl ester.  It is also related to or classified as isopropyl ester . It is also related to or classified as coumarins.
The molecule <smiles>CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N</smiles> is an imidazoquinoxaline that is 3H-imidazo[4,5-f]quinoxaline substituted at positions 3 and 8 by methyl groups and at position 2 by an amino group. A mutagenic compound found in cooked beef. It has a role as a mutagen, a carcinogenic agent, a genotoxin and a Maillard reaction product. It is an imidazoquinoxaline and an aromatic amine.
The molecule <smiles>O=C1N(C(C(=O)NC1C(CC)C)CCCNC(=O)CCC(=O)OC(C(O)C)C)C</smiles> is Atroviridetide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is A tetrapeptide comprising (2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl, L-valyl, L-valyl and L-aspartic acid units joined in sequence. It has the role of protease inhibitor. It has the role of EC 3.4.11.* (aminopeptidase) inhibitor. It is also related to or classified as tetrapeptide .
The molecule <smiles>N1(C(C(C/C=C\CCCC(=O)O)=C(C1=O)\C=C\[C@H](CCCCC)O)C)CCCC[C@@H](C(=O)O)N</smiles> is an L-lysine derivative that is a gamma-lactam adduct formed between L-lysine and levuloglandin E2 (LGE2). Its functional parent is levuglandin E2. It is also related to or classified as L-lysine derivative.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)/C)/C)/C)C</smiles> is an anionic phospholipid that is the conjugate base of 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic; major species at pH 7.3. It is an anionic phospholipid and a 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phospholipid anion. It is a conjugate base of a 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phospho-L-serine.
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)CNC</smiles> is N-[(3R,9R,10S)-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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)[N+]2=C3C=C(C=CC3=NC4=C2C=C(C=C4)N)N</smiles> is an organic cation that is 5-phenylphenothiazin-5-ium substituted by amino groups at positions 3 and 7 as well as a nitro group at position 4. The chloride salt is the histological dye 'safranin O'. It has a role as a histological dye and a fluorochrome. It is an organic cation and a member of phenazines.
The molecule <smiles>CC1=CC=CC=C1C=NNC2=C3C=CC(=CC3=NC=C2)Cl</smiles> is 7-chloro-N-[(2-methylphenyl)methylideneamino]-4-quinolinamine.  It is also related to or classified as organochlorine compound . It is also related to or classified as quinolines.
The molecule <smiles>CCOC(=O)c1ccc(nc1)C#Cc1ccc2SCCC(C)(C)c2c1</smiles> is the ethyl ester of tazarotenic acid. A prodrug for tazarotenic acid, it is used for the treatment of  psoriasis, acne, and sun-damaged skin. It has the role of keratolytic drug. It has the role of prodrug. It has the role of teratogenic agent. Its functional parent is tazarotenic acid. It is also related to or classified as ethyl ester .  It is also related to or classified as retinoid .  It is also related to or classified as acetylenic compound . It is also related to or classified as pyridines, thiochromane.
The molecule <smiles>C1=COC(=C1)CN2C(=NN=C2SCC3=CC=C(C=C3)C#N)CC4=CC=CS4</smiles> is 4-[[[4-(2-furanylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]thio]methyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)C)CCN3C</smiles> is a morphinane alkaloid that is morphine bearing two acetyl substituents on the O-3 and O-6 positions. As with other opioids, heroin is used as both an analgesic and a recreational drug. Frequent and regular administration is associated with tolerance and physical dependence, which may develop into addiction. Its use includes treatment for acute pain, such as in severe physical trauma, myocardial infarction, post-surgical pain, and chronic pain, including end-stage cancer and other terminal illnesses. It has a role as an opioid analgesic, a mu-opioid receptor agonist and a prodrug. It derives from a morphine.
The molecule <smiles>S1S[C@]23N(O[C@H]4[C@H](O)C=C[C@H]([C@]4(C2)O)O)C(=O)[C@@]5([C@H](S1)C6=C(C(OC)=C(OC)C=C6)O5)N(C3=O)C</smiles> is Penicisulfuranol C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC(=O)[C@@H]1CC=CC(=N1)C(O)=O</smiles> is (S)-2,3-dihydrodipicolinic acid. It is a conjugate acid of (S)-2,3-dihydrodipicolinate(2-). It is also related to or classified as 2,3-dihydrodipicolinic acid .
The molecule <smiles>C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)N</smiles> is a sulfoxide that is dimethylsulfoxide in which two hydrogens attached to one of the methyl groups are replaced by phenyl groups, while one hydrogen attached to the other methyl group is replaced by a carbamoyl (aminocarbonyl) group. It is a sulfoxide and a monocarboxylic acid amide.
The molecule <smiles>C/C=C(/C)\\C(=O)O[C@@H]1[C@H]([C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)OC(=O)C(C)C)C)C</smiles> is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a plant metabolite. It is an aromatic ether, an enoate ester, a lignan, an organic heterotetracyclic compound and an oxacycle. It derives from an angelic acid.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N</smiles> is an angiotensin compound consisting of the linear heptapeptide sequence L-Asp-L-Arg-L-Val-L-Tyr-L-Ile-L-His-L-Pro. It has a role as a vasodilator agent. It is a tautomer of an Ile(5)-angiotensin II (1-7) dizwitterion.
The molecule <smiles>NC(NCC[C@H](C(C([O-])=O)=O)C)=[NH2+]</smiles> is major species at pH 7.3. It is also related to or classified as 5-guanidino-3-methyl-2-oxopentanoic acid zwitterion .
The molecule <smiles>S1S[C@@H]2C3=C(C(OC)=C(OC)C=C3)O[C@]24C(N5[C@]1(C(=O)N4C)C[C@]6(O)[C@H](O)C=C[C@H]([C@@H]6O5)O)=O</smiles> is Penicisulfuranol B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC=3C=CC=CC3)C(N)=O)CC(O)=O)CCSC</smiles> is A tetrapeptide composed of L-tryptophan, L-methione, L-aspartic acid and L-phenylalaninamide residues joined in sequence. It has the role of anxiogenic. It has the role of human metabolite.  It is also related to or classified as tetrapeptide . It is also related to or classified as peptidyl amide.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is tetraanion of P(1),P(4)-bis(5'-adenosyl) tetraphosphate arising from deprotonation of the tetraphosphate OH groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylglucose disaccharide, found most notably in milk, that consists of D-galactose and D-glucose fragments bonded through a beta-1->4 glycosidic linkage. The glucose fragment can be in either the alpha- or beta-pyranose form, whereas the galactose fragment can only have the beta-pyranose form. It has the role of human metabolite. It is also related to or classified as glycosylglucose.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)COS(=O)(=O)O)O)O)O)O</smiles> is a linear amino trisaccharide consisting of a sialyl residue linked (2->6) to a galactosyl residue that in turn is linked (1->4) to an O-6-sulfated glucosaminyl residue at the reducing end. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate.
The molecule <smiles>CCCC/C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis-3-octenoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a cis-3-octenoyl-CoA(4-).
The molecule <smiles>C[C@@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is the beta-anomer of L-fucose 1-phosphate. Its functional parent is beta-L-fucose. It is a conjugate acid of beta-L-fucose 1-phosphate(2-). It is also related to or classified as L-fucopyranose 1-phosphate .
The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O</smiles> is A linolenic acid with cis-double bonds at positions 9, 12 and 15. Shown to have an antithrombotic effect. It has the role of micronutrient. It has the role of nutraceutical. It has the role of mouse metabolite. It is a conjugate acid of alpha-linolenate. It is a conjugate acid of (9Z,12Z,15Z)-octadeca-9,12,15-trienoate. It is also related to or classified as linolenic acid, omega-3 fatty acid.
The molecule <smiles>O=C1O[C@H](C(=O)[C@]2([C@H]1[C@]3([C@@H](O)C(=O)[C@@H]4C(C(=O)CC[C@]4([C@@H]3CC2=C)C)(C)C)C)C)C</smiles> is Terreustoxin G. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl</smiles> is 1,3-Dihydro-2H-1,4-benzodiazepin-2-one in which the hydrogens at positions 5 and 7 are substituted by 2-chlorophenyl and nitro groups, respectively. It is used in the treatment of all types of epilepsy and seizures, as well as myoclonus and associated abnormal movements, and panic disorders. However, its use can be limited by the development of tolerance and by sedation. It has a role as an anticonvulsant, a GABA modulator and an anxiolytic drug. It is a 1,4-benzodiazepinone and a member of monochlorobenzenes.
The molecule <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C=3C(O)=CC(O)=C(OC)C3</smiles> is 5,7,2',4'-Tetrahydroxy-6,8,5'-trimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl</smiles> is A symmetrical oxalamide-based bis-quaternary ammonium ion having ethyl and 2-chlorobenzyl groups attached to the nitrogens. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It is also related to or classified as quaternary ammonium ion .
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)CC3=CC=CC=C3</smiles> is N-[[(3R,9S,10S)-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-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=NC(=C(N(C1=[OH+])O)CC2=CNC3=C(C=CC=C23)/C=C/C(=C)C)OC.CC1=NC(=C(N(C1=[OH+])O)CC2=CNC3=C(C=CC=C23)/C=C/C(=C)C)OC.CC1=NC(=C(N(C1=[OH+])O)CC2=CNC3=C(C=CC=C23)/C=C/C(=C)C)OC.[Fe]</smiles> is an iron(III) hydroxamate that is astechrome in which the 3-methylbut-2-en-1-yl groups have been oxidised to 3-methylbuta-1,3-dien-1-yl groups. First isolated from Aspergillus fumigatus. It has a role as a metabolite. It is an iron(III) hydroxamate, a member of indoles and a member of pyrazines. It derives from an astechrome.
The molecule <smiles>[C@@]1(CCC(C=C)(O)C)([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)O</smiles> is A labdane diterpenoid resulting from the formal allylic rearrangement of the allylic hydroxy group of peregrinol. It has the role of plant metabolite. It is also related to or classified as tertiary allylic alcohol . It is also related to or classified as labdane diterpenoid, carbobicyclic compound.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3R,9R,10S)-16-[[cyclohexyl(oxo)methyl]amino]-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-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C</smiles> is A steroid glucosiduronic acid that is chenodeoxycholic acid  having a single beta-D-glucuronic acid residue attached at position 3. It has the role of human urinary metabolite. Its functional parent is chenodeoxycholic acid. It is a conjugate acid of chenodeoxycholate 3-O-(beta-D-glucuronide)(2-). It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid, dicarboxylic acid.
The molecule <smiles>CCC#C</smiles> is a terminal acetylenic compound that is butane carrying a triple bond at position 1. It is an alkyne and a terminal acetylenic compound.
The molecule <smiles>OS(O)=O</smiles> is sulfurous acid. It is a conjugate acid of hydrogensulfite. It is also related to or classified as sulfur oxoacid.
The molecule <smiles>Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@]34SS[C@@H]5C=6C=CC(=C(C6O[C@@]5(C(N3O2)=O)N(C4=O)C)OC)OC</smiles> is Penicisulfuranol A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1</smiles> is A tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2 and 8 and a farnesyl chain at position 2. It has the role of antineoplastic agent. It has the role of bone density conservation agent. It has the role of radiation protective agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of NF-kappaB inhibitor. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite.  It is also related to or classified as tocotrienol . It is also related to or classified as vitamin E.
The molecule <smiles>CCSCCC(N)C(O)=O</smiles> is A  non-proteinogenic alpha-amino acid that is methionine in which the S-methyl group is replaced by an S-ethyl group. It is also related to or classified as organic sulfide . It is also related to or classified as non-proteinogenic alpha-amino acid.
The molecule <smiles>C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)NC(=O)N2</smiles> is a purine ribonucleoside 5'-monophosphate. It has a role as a human metabolite and a mouse metabolite. It derives from an adenosine 5'-monophosphate and a biotin. It is a conjugate acid of a biotinyl-5'-AMP(1-).
The molecule <smiles>C(CC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@H](C(=O)O)N</smiles> is an oligopeptide comprising ten D-glutamic acid residues linked by peptidic bonds between the amino and gamma-carboxy groups. It derives from a D-glutamic acid.
The molecule <smiles>CC(C)(C)[C@@H](O)[C@H](Oc1ccc(cc1)-c1ccccc1)n1cncn1</smiles> is A 1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol that is the (1S,2R)-diastereomer of bitertanol. It is also related to or classified as 1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol .
The molecule <smiles>COc1ccc(\C=C\C(O)=O)cc1O</smiles> is A ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 4 and 3 respectively on the phenyl ring. It has the role of antioxidant. It has the role of metabolite. It has the role of biomarker. It is also related to or classified as ferulic acids.
The molecule <smiles>O\C(=C\C(=C/C([O-])=O)C([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion resulting from deprotonation of the three carboxy groups of 4-carboxy-2-hydroxy-cis,cis-muconic acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])[H])C)[H])C</smiles> is A cholanic acid conjugate anion that is the conjugate base of 7-oxotaurolithocholic acid, obtained by deprotonation of the sulfonic acid group; major species at pH 7.3.  It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as cholanic acid conjugate anion.
The molecule <smiles>CC(C)(CNC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])Cl)CNC(=O)C2=CC(=C(C=C2)[N+](=O)[O-])Cl</smiles> is 3-chloro-N-[3-[[(3-chloro-4-nitrophenyl)-oxomethyl]amino]-2,2-dimethylpropyl]-4-nitrobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@@]12CCC[C@H]1[C@@H]3CCC4=C([C@H]3CC2)C=CC(=C4)O</smiles> is a 3-hydroxy steroid resulting from deoxygenation at position 17 of estradiol or estrone. It has a role as an estrogen. It is a 3-hydroxy steroid and a member of phenols. It derives from a hydride of an estrane.
The molecule <smiles>O=C1O[C@@]2(C(=O)[C@]34[C@]1(O[C@]5(C(=C)[C@@](C(O)(C)C)(CCC(=O)OC)C[C@@H]([C@@]35C)OC(=O)/C(=C\C)/C)[C@H]2OC(=O)C)[C@@H](OC4=O)C)C</smiles> is Austinone. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C1=CC=CC2=C1C(=C(C(O2)=O)[C@H](CC(C)=O)C3=CC=CC=C3)O</smiles> is A 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one that has (R)-configuration (the racemate is warfarin, an anticoagulant drug and rodenticide). It is a conjugate acid of (R)-warfarin(1-). It is also related to or classified as 4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one .
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-]</smiles> is a 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-linoleoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-linoleoylglycerone 3-phosphate.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)NS2(=O)=O</smiles> is a 1,2-benzisothiazole having a keto-group at the 3-position and two oxo substituents at the 1-position. It is used as an artificial sweetening agent. It has a role as a sweetening agent, a xenobiotic and an environmental contaminant. It is a 1,2-benzisothiazole and a N-sulfonylcarboxamide.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O</smiles> is a branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->4) to a glucosaminyl residue, which is also carrying a fucosyl residue at the 3-position. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)C(C(C(C(C(C(C(C(C(C(C(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])COC(=O)C(C(C(C(C(C(C(C(C(C(C(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([O-])=O</smiles> is 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine. Its functional parent is 1,2-di-O-myristoyl-sn-glycero-3-phosphocholine. It is also related to or classified as phosphatidylcholine 28:0 . It is also related to or classified as deuterated compound.
The molecule <smiles>OC(=O)C1CCC[NH2+]1</smiles> is an alpha-amino-acid cation that is the conjugate acid of proline, arising from protonation of the amino group. It is a conjugate acid of proline. It is also related to or classified as alpha-amino-acid cation.