mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2C.Cl</smiles> is the hydrochloride salt of mepivacaine. It is used as a local anaesthetic. It has a role as a local anaesthetic. It is a piperidinecarboxamide and a hydrochloride. It derives from a mepivacaine.
The molecule <smiles>C1COCCC1C(=O)N2CC3(C2)[C@H]([C@H](N3CC4=CC=CC=C4F)CO)C5=CC=CC=C5</smiles> is [(2S,3S)-1-[(2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(4-oxanyl)methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCOC(=O)C1=CC=C(C=C1)N=NC2=CC(=C(C=C2)O)CC(=O)O</smiles> is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at position 4 by an ethoxycarbonyl group, while the other is substituted by a carboxymethyl group at position 3 and a hydroxy group at position 4. It is a potent and selective inhibitor of 15-hydroxyprostaglandin dehydrogenase (15-hydroxy-PGDH). It has a role as an EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor. It is a dicarboxylic acid monoester, an ethyl ester, a member of azobenzenes and a member of phenols.
The molecule <smiles>OC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> is A nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-beta-L-arabinofuranose. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2(C)C</smiles> is A triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a  beta-D-Glcp-(1->2)-{beta-D-Xylp-(1->2)-{beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Glcp-(1->3)}-beta-D-Glcp-(1->4)}-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol. It is also related to or classified as secondary alcohol . It is also related to or classified as bridged compound, cyclic ether, triterpenoid saponin, heptasaccharide derivative, hexacyclic triterpenoid.
The molecule <smiles>O=C1C2=C(O)C3=C(C4=C(O)C=C(CC(=O)C)C=C4CC3)C=C2C(=O)C=5C1=C(O)C=C(O)C5</smiles> is Buanquinone. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)O)O)O)O)NC(=O)C)O)O)CO)O)O</smiles> is an amino trisaccharide consisting of two 2-acetamido-2-deoxy-beta-D-glucopyranose residues and an alpha-D-galactopyranose residue joined in sequence by (1->6) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.
The molecule <smiles>COP(=O)(NC(C)=O)SC</smiles> is A  phosphoramide that is  methamidophos in which one of the hydrogens is replaced by an acetyl group. It has the role of acaricide. It has the role of agrochemical. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is methamidophos. It is also related to or classified as phosphoramide, organothiophosphate insecticide, organic thiophosphate, mixed diacylamine.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)C(=O)O)O)O)O)O</smiles> is a glycosylglucopyranuronic acid consisting of alpha-D-xylosyl and D-glucuronic acid residues joined by a (1->3)-linkage. A repeating structure in glycoproteins. It is a carbohydrate acid and a glycosylglucopyranuronic acid.
The molecule <smiles>C[C@H]1CC[C@@H]([C@@H]2[C@]1(CCC(=C2)C)O)C(C)C</smiles> is a carbobicyclic compound that is cis-decalin substituted by a propan-2-yl group at position 1, methyl groups at position 4 and 7, and a hydroxy group at position 4a, and containing a double bond between positions 7 and 8 (the 1R,4S,4aR,8aS diastereoisomer). It is a carbobicyclic compound, a sesquiterpenoid, a tertiary alcohol and a member of octahydronaphthalenes.
The molecule <smiles>O[C@H]1C=CC=C(/C=C/C(O)=O)[C@H]1O</smiles> is the (E)-isomer of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid. It is a conjugate acid of (E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate. It is also related to or classified as 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid .
The molecule <smiles>OC1C2C3[C@@]([C@](CC3)([C@@H](CCC(=O)NCC(O)=O)C)[H])(CCC2[C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)C</smiles> is Chenodeoxycholic acid glycine conjugate. It is also related to or classified as bile acid glycine conjugate.
The molecule <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCCC=2C(=O)OC(C2C)=O)C</smiles> is Tyromycin A. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@]1(CO)[C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C</smiles> is A pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 16alpha and 28-positions. It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4C=O)O)C)C</smiles> is a 3beta-sterol that is zymosterol which carries a formyl group at position 4. It has a role as a Saccharomyces cerevisiae metabolite. It is an aldehyde and a 3beta-sterol. It derives from a zymosterol.
The molecule <smiles>C/C/1=C\\C[C@@H](/C(=C/C[C@H]([C@]2([C@@H](O2)[C@@H]3[C@@H]([C@@H](C1)OC(=O)C)C(=C)C(=O)O3)C)OC(=O)C)/C)OC(=O)C</smiles> is a cembrane diterpenoid isolated from Lobophytum michaelae and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a cembrane diterpenoid, a gamma-lactone, an epoxide, a macrocycle and an acetate ester.
The molecule <smiles>CC1=C[C@@H]2[C@@H](CC1)C(=C)CC[C@H]2C(C)C</smiles> is a member of the cadinene family of sesquiterpenes in which the isopropyl group is cis to the hydrogen at the adjacent bridgehead carbon (the 1S,4aR,8aR enantiomer). It is a cadinene and a member of octahydronaphthalenes. It is an enantiomer of a (-)-gamma-cadinene.
The molecule <smiles>CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)\C1=C\C=C/[C@@H](CCC(=O)OC)OC(C)=O</smiles> is clavulone I. It is also related to or classified as methyl ester .  It is also related to or classified as acetate ester . It is also related to or classified as clavulone.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](O)[C@]3([H])O[C@]3(CO)[C@@]12[H]</smiles> is catalpol. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1C2=C(O)C=3C(=C(C(C)=CC3)C(=O)OC)C=C2C(=O)C=4C1=C(O)C=CC4</smiles> is Resomycin C. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>OC[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> is A UDP-sugar having beta-L-arabinose as the sugar component. It is a conjugate acid of UDP-beta-L-arabinofuranose(2-). It is also related to or classified as UDP-sugar .
The molecule <smiles>[H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@@]43C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is composed of primulagenin A having a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranosyl moiety attached to position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia pusilla and exhibits cytotoxic activity against human gliboblastoma U251MG cells. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is primulagenin A. It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin, tetrasaccharide derivative.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O</smiles> is a UDP-N-acetyl-D-galactosamine in which the anomeric centre of the galactosamine moiety has alpha-configuration. It has a role as a human metabolite. It is a conjugate acid of an UDP-N-acetyl-alpha-D-galactosamine(2-).
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/CCC=C(C)C)/C)/C)C</smiles> is an apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 8-9, 10-11, 12-13, 14-15, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23. It is an apo carotenoid triterpenoid, a triterpene and a polyene.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)CCC(F)(F)F)C(=O)C4=CC=CC=N4)CO</smiles> is LSM-42179. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C(N5)N=C7C8=CC=CC=C8C(=N7)N=C9C1=CC=CC=C1C(=N9)N=C2N3)C1=CC=CC=C14</smiles> is a cyclic pentapyrrole derivative that consists of five isoindole-type units, with the connecting carbon atoms replaced by nitrogen. The parent of the class of superphthalocyanines.
The molecule <smiles>[Cl-].O1[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H](O)C1</smiles> is Peonidin 3-arabinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
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</smiles> is a trisaccharide consisting of alpha-L-fucopyranose and beta-D-galactose residues joined by a (1->4) glycosidic bond in which the hydroxy group at position 3 of the galactopyranose ring has been converted into the corresponding beta-D-glucopyranosyl derivative.
The molecule <smiles>[C@@H]1([C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C)O</smiles> is A trihydroxy-5beta-cholanic acid in which the three hydroxy groups are located at positions 1beta, 3alpha, and 12alpha. It has the role of bile acid metabolite. It has the role of human urinary metabolite.  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as trihydroxy-5beta-cholanic acid, 12alpha-hydroxy steroid, 1-hydroxy steroid.
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CC(=O)O)O</smiles> is the S-(trans-4-carboxybut-2-enoyl) derivative of coenzyme A. It has a role as a mouse metabolite. It derives from a coenzyme A and an (E)-glutaconic acid. It is a conjugate acid of a trans-4-carboxybut-2-enoyl-CoA(5-).
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 28:0 in which the two acyl substituents at positions 1 and 2 are specified as lauroyl and palmitoyl respectively. It is a phosphatidylcholine 28:0, a dodecanoate ester and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#26-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COS(=O)(=O)[O-])O)O</smiles> is the organosulfate oxoanion formed by proton loss from the sulfate group of N-acetyl-6-O-sulfo-D-glucosamine. It is a conjugate base of a N-acetyl-6-O-sulfo-D-glucosamine.
The molecule <smiles>S(C1C[C@@]2(N([C@](C1)(CC2)[H])C)[H])CC(O[C@H]3[C@]4([C@]5([C@@]([C@H]([C@H](O)[C@@](C3)(C)C=C)C)(CC[C@@H]4C)CCC5=O)[H])C)=O</smiles> is SW219106-1. It is also related to or classified as carboxylic ester . It is also related to or classified as carbotricyclic compound, cyclic ketone.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=3OC(CC(=O)C3C=C2)C4=CC=C(OC)C=C4)CO</smiles> is 4'-O-Methylglucoliquiritigenin. 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)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5CC5</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C)[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C</smiles> is Typhaneoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCOC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC</smiles> is a tetramethoxyflavone that is flavone substituted by am ethoxy group at position 4' and methoxy groups at positions 5, 6, 7 and 8. It derives from a flavone.
The molecule <smiles>S([C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C\C/C=C\CCCCC)C[C@H](N)C(=O)N[C@H]([C@H](O)\C=C\CCCCCCCCCCCC)CO</smiles> is Cer(d17:1/LTE4). It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC)O)O)O)O</smiles> is a glycosyloxyflavone that is tricin substituted at positions 4 and 7 by beta-glucosyl 6-O-sinapoylglucosyl residues respectively. It has a role as a metabolite. It is a cinnamate ester, a monohydroxyflavone, a dimethoxyflavone, a glycosyloxyflavone and a beta-D-glucoside. It derives from a trans-sinapic acid and a 3',5'-di-O-methyltricetin.
The molecule <smiles>N#CCc1cccs1</smiles> is A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-thienyl group. Its functional parent is acetonitrile. It is also related to or classified as nitrile . It is also related to or classified as thiophenes.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CC(C/C=C\CCCCCC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (Z)-3-oxododec-5-enoyl-CoA(4-). It is also related to or classified as medium-chain 3-oxoacyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-) .
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])[O-])O)O</smiles> is a nucleoside 5'-diphosphate(3-) arising from deprotonation of the diphosphate OH groups of uridine 5'-diphosphate (UDP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an UDP.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#26. Its functional parent is oscr#26. It is a conjugate acid of oscr#26-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 4' and 5' and a beta-D-glucopyranosyloxy group at position 3' respectively. It has a role as a plant metabolite. It is a flavanone glycoside, a tetrahydroxyflavanone, a monosaccharide derivative, a beta-D-glucoside and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
The molecule <smiles>CCCCCCCC[C@H](CCCCCCCCC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of (R)-10-hydroxyoctadecanoic acid. It is a hydroxy monocarboxylic acid anion, a hydroxy saturated fatty acid anion and a 10-hydroxyoctadecanoate. It derives from an octadecanoate. It is a conjugate base of a (R)-10-hydroxyoctadecanoic acid.
The molecule <smiles>C(=O)([C@@H](N)CS)N[C@H](C(N[C@H](C(=O)O)CCC(N)=O)=O)CCC(=O)N</smiles> is A tripeptide composed of one L-cysteine and two L-glutamine acid units joined by peptide linkages. Its functional parent is L-cysteine. Its functional parent is L-glutamine. It is also related to or classified as tripeptide .
The molecule <smiles>Cc1ncc(C[n+]2c(C)c(CCOP(O)(=O)OP(O)(O)=O)sc2C(O)CCC(O)=O)c(N)n1</smiles> is A 1,3-thiazolium cation that is 1,3-thiazol-3-ium substituted by a methyl group at position 4, a (4-amino-2-methylpyrimidin-5-yl)methyl group at position 3, a 3-carboxy-1-hydroxypropyl at position 2 and a 2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl group at position 5. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as 1,3-thiazolium cation.
The molecule <smiles>Cl.CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1</smiles> is A hydrochloride resulting from the reaction of equimolar amounts of bromhexine and hydrogen chloride. It is used as a mucolytic for the treatment of respiratory disorders associated with productive cough (i.e. a cough characterised by the production of sputum). It has the role of mucolytic. It is also related to or classified as hydrochloride.
The molecule <smiles>C[C@H](CCC[C@H](C)C(=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(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any cholestenoic acid.
The molecule <smiles>[O-]C(C[C@@H](C([O-])=O)CC1=CC=CC=C1)=O</smiles> is (S)-2-benzylsuccinate. It is also related to or classified as 2-benzylsuccinate(2-) . It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C[C@@H](O)[C@H](N)C(=O)N[C@@H](CO)C(O)=O</smiles> is A dipeptide formed from L-threonine and L-serine residues. It has the role of metabolite. Its functional parent is L-threonine. Its functional parent is L-serine. It is also related to or classified as dipeptide .
The molecule <smiles>C(N[C@H](C(O)=O)CC(=O)O)(=O)CC1C(=O)NC2=C1C=CC=C2</smiles> is an N-acyl-L-aspartic acid in which the acyl group is specified as 2-oxindole-3-acetyl. It has the role of Brassica napus metabolite. Its functional parent is 2-oxindole-3-acetic acid. It is also related to or classified as N-acyl-L-aspartic acid . It is also related to or classified as oxindoles.
The molecule <smiles>O=C1N2C(CCC2)C(=O)NC1C(C)C</smiles> is Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-3-(1-methylethyl)-. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H+].C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F.[Cl-]</smiles> is a 2'-deoxycytidine hydrochloriode having geminal fluoro substituents in the 2'-position. An inhibitor of ribonucleotide reductase, gemcitabine hydrochloride is used in the treatment of various carcinomas, including non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer. It has a role as an immunosuppressive agent, an antiviral drug, an antimetabolite, an antineoplastic agent, an EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor, a radiosensitizing agent and an anticoronaviral agent. It is an organofluorine compound and a hydrochloride. It contains a gemcitabine.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCC(=O)[O-]</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#26, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion.
The molecule <smiles>CC\C=C\CCCCCCCCCC(=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 A Delta(11)-acyl-CoA having trans-tetradec-11-enoyl as the S-acyl group. Its functional parent is coenzyme A. Its functional parent is trans-11-tetradecenoic acid. It is a conjugate acid of trans-tetradec-11-enoyl-CoA(4-).  It is also related to or classified as Delta(11)-fatty acyl-CoA . It is also related to or classified as monounsaturated fatty acyl-CoA.
The molecule <smiles>[O-]I(=O)(=O)=O</smiles> is a monovalent inorganic anion obtained by deprotonation of periodic acid. It is a monovalent inorganic anion and an iodine oxoanion. It is a conjugate base of a periodic acid.
The molecule <smiles>C([O-])(=O)/C=C/C=1C=C(C(O)=CC1)N</smiles> is major microspecies at pH 7.3. It is also related to or classified as aminophenol . It is also related to or classified as carboxylic acid anion .
The molecule <smiles>[H][C@@]12CC[C@H](C)[C@@]3(C[C@@]4(C)C(O3)=C(C)C(=O)C(C([O-])=O)=C4C)[C@@]1(C)CCC(=O)OC2(C)C</smiles> is A monocarboxylic acid anion that is the conjugate base of asnovolin I resulting from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
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)Cl)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3S,9R,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]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)c1ccccc1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cinnamic acid. Its functional parent is coenzyme A. It is a conjugate acid of cinnamoyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as hexadecanoyl (palmitoyl). It is a conjugate base of a N-hexadecanoylsphingosine 1-phosphate.
The molecule <smiles>C=1(N=CC(=CC1Cl)C(F)(F)F)OC2=CC=C(OC(C(OC)=O)C)C=C2</smiles> is the methyl ester of 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid. Its functional parent is 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid. It is also related to or classified as methyl ester .   It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as pyridines, aromatic ether.