mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>NCCNCCN.C1C(CCl)O1.Cl</smiles> is the hydrochloride of colestipol, a highly cross-linked, high molecular weight copolymer of diethylenetriamine and epichlorohydrin (hydrochloride), with approximately 1 out of 5 amine nitrogens protonated. It is used for binding bile acids in the intestine, inhibiting their reabsorption. It has the role of anticholesteremic drug. It is also related to or classified as hydrochloride.
The molecule <smiles>COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)OC</smiles> is A carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene in which both hydroxyl hydrogens are replaced by methyl groups. It has the role of bacterial metabolite. It is also related to or classified as carotenoid ether.
The molecule <smiles>[Na+].[Na+].Cl[Pt--](Cl)(Cl)Cl</smiles> is an inorganic sodium salt comprising separate sodium cations and square planar [PtCl4](2-) anions. It is also related to or classified as inorganic sodium salt.
The molecule <smiles>CC(\C=C\C=C(C)\C=C\C1C(C)=CC(O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CC(O)CC1(C)C</smiles> is A carotenol isolated from the white tuna, or albacore tuna (Thunnus albacares). It has the role of animal metabolite. It has the role of marine metabolite. It is also related to or classified as carotenol.
The molecule <smiles>C(CCCCCCCCC)CCCCC(OC)=O</smiles> is A fatty acid ester obtained by condensation of the carboxy group of pentadecanoic acid with the hydroxy group of methanol. It has the role of plant metabolite. It has the role of bacterial metabolite. Its functional parent is pentadecanoic acid. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>O=C1C(O)=C2[C@](CCC(C2(C)C)=O)(C)[C@@]34[C@]1([C@H]5C(=O)O[C@@](C(=O)OC)(C)C([C@]5(C)C([C@@H]3O4)=C)=O)C</smiles> is Asperterpene D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CN\C(NCCC[C@H](N)C(O)=O)=N\C</smiles> is A  L-arginine derivative having two methyl groups at the N(omega)- and N'(omega)-positions. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is also related to or classified as guanidines, non-proteinogenic L-alpha-amino acid, L-arginine derivative, dimethylarginine.
The molecule <smiles>C12=C(C=CC=C1)NC=3[C@]([C@]4(/C(/CN(CC4)CCC32)=C\C)[H])(C(=O)OC)CO</smiles> is A monoterpenoid indole alkaloid with forumula C21H26N2O3, isolated from the fruits of Tabernaemontana heyneana. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as methyl ester . It is also related to or classified as organic heterotetracyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC([O-])=O</smiles> is A docosatetraenoate that is the conjugate base of lynenic acid resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as docosatetraenoate .
The molecule <smiles>Cc1cccc(c1)[N+]([O-])=O</smiles> is A mononitrotoluene carrying a nitro group at position 3. It is also related to or classified as mononitrotoluene.
The molecule <smiles>O=C/1N2[C@@H](OCC)CC[C@H]2C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C</smiles> is Aspamide B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(CCCCCCCCCC)CCCCC(NCC(O)=O)=O</smiles> is an N-acylglycine in which the acyl group is specified as hexadecanoyl (palmitoyl). It has the role of marine metabolite. It has the role of human metabolite. Its functional parent is hexadecanoic acid. It is a conjugate acid of N-hexadecanoylglycinate. It is also related to or classified as N-acylglycine 16:0 . It is also related to or classified as fatty amide.
The molecule <smiles>C1CCC(NC1)c1cccnc1</smiles> is A pyridine alkaloid that is pyridine substituted by a piperidin-2-yl group at position 3. It has the role of nicotinic acetylcholine receptor agonist. It has the role of teratogenic agent. It has the role of plant metabolite. It is also related to or classified as piperidine alkaloid, pyridine alkaloid.
The molecule <smiles>[H]C(=O)c1ccc2ccccc2c1</smiles> is A naphthaldehyde that is naphthalene substituted by a formyl group at position 2. It has the role of mouse metabolite. It is also related to or classified as naphthaldehyde.
The molecule <smiles>C(CCCCCCCCCC)CCCCC(NCC([O-])=O)=O</smiles> is an N-acylglycinate that is the conjugate base of N-hexadecanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-glycine(1-) . It is also related to or classified as N-acylglycinate .
The molecule <smiles>COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is the cartenoid ether that is the methyl ether of 3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-caroten-1-ol. It is also related to or classified as carotenoid ether.
The molecule <smiles>O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl</smiles> is A beta-D-glucosiduronic acid (beta-D-glucuronide) that is a metabolite of diclofenac. It has the role of drug metabolite. Its functional parent is diclofenac.  It is also related to or classified as dichlorobenzene . It is also related to or classified as beta-D-glucosiduronic acid, monocarboxylic acid, secondary amino compound.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3NC(C)=O)[C@H](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 A branched amino pentasaccharide consisting of two D-glucose residues (one at the reducing end), one N-acetyl-D-glucosamine residue, one D-galactose residue and one L-fucose residue, linked as shown. It is also related to or classified as amino pentasaccharide.
The molecule <smiles>Cc1ccc2ccccc2c1</smiles> is A  methylnaphthalene carrying a methyl substituent at position 2. It is also related to or classified as methylnaphthalene.
The molecule <smiles>CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCCC(C)(C)O</smiles> is A carotenol having the structure of 1,2-dihydro-psi,psi-carotene with a hydroxy function at C-1. It has the role of bacterial metabolite.  It is also related to or classified as tertiary alcohol . It is also related to or classified as carotenol.
The molecule <smiles>[NH4+].[NH4+].Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl</smiles> is an ammonium salt comprising separate ammonium cations and octahedral [PtCl6](2-) anions. It is also related to or classified as ammonium salt.
The molecule <smiles>C[C@](N)(CCC(N)=O)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-glutamine substituted by a methyl group at position 2. Its functional parent is L-glutamine. It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CC(\C=C\C=C(C)\C=C\C1=C(C)C(=O)C(=O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(=O)CC1(C)C</smiles> is A carotenone that consists of beta,beta-carotene bearing four oxo substituents at positions 2, 2', 4 and 4'. It is also related to or classified as carotenone.
The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H]2[C@@H](C=C[C@@H]1C)CC(C(=O)O)C[C@H]2C</smiles> is Tanzawaic acid F. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>O=C1O[C@H](CCC[C@H]([C@]2([C@H]3C1=C(O[C@H]3[C@@H](O)CC2=O)/C=C/C=C/C=C/C(=O)O)O)O)C</smiles> is Dictyophaeric acid B. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>[Cl-].[H]C(Cl)=C([H])C[N+]12CN3CN(CN(C3)C1)C2</smiles> is A quaternary ammonium salt derived from hexamethylenetetramine; used as a preservative in many cosmetics and industrial substances. Also acts as a disinfectant and allergenic agent. It has the role of antibacterial agent. It has the role of disinfectant. It has the role of allergen. It has the role of hapten. Its functional parent is hexamethylenetetramine.  It is also related to or classified as organochlorine compound . It is also related to or classified as quaternary ammonium salt.
The molecule <smiles>O=C1O[C@H](CCCC(=O)CCC[C@@H]2[C@@H](C=3C1=C(O)C=C(O)C3)O2)C</smiles> is (2R,4R,12S)-16,18-dihydroxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),16,18-triene-8,14-dione. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>OC(=O)Cc1ccccc1N=C1C(Cl)=CC(=O)C=C1Cl</smiles> is A quinone imine that is a metabolite of diclofenac arising from 4'-hydroxylation followed by oxidation. It has the role of metabolite. Its functional parent is diclofenac. It is also related to or classified as organochlorine compound . It is also related to or classified as quinone imine.
The molecule <smiles>O=C1OC(=O)C(=C1/C=C/CC)CC(/C=C(\C(=O)O)/C(C(=O)O)CCC(=O)O)CC</smiles> is 7-(4-But-1-enyl-2,5-dioxo-2,5-dihydro-furan-3-ylmethyl)-4,5-dicarboxy-non-5-enoic acid. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(CO)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O</smiles> is A carotenol that consists of 1,2-dihydro-psi,psi-carotene bearing two hydroxy substituents at positions 1 and 20. It is also related to or classified as carotenol.
The molecule <smiles>O=C/1N2[C@H](OCC)CC[C@H]2C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C</smiles> is Aspamide A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C1/C(/C(O)=C(C)C([C@]1(O)C)=O)=C(/O)\C=C\C=C\C</smiles> is Oxosorbicillinol.  It is also related to or classified as quinone . It is also related to or classified as benzoquinones.
The molecule <smiles>O=C1C2=C(C(=O)C3=C1[C@@]4(O)[C@](O)(CC(C)=C[C@@H]4O[C@@H]5O[C@H]([C@@H](O)[C@@H](C5)OC)C)[C@H]([C@H]3O)OC(=O)C)C(O)=C([C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](NC(=O)N)CC8)C)[C@](C7)(O)C)C)C)C=C2</smiles> is P371A1.  It is also related to or classified as glycoside . It is also related to or classified as anthraquinone.
The molecule <smiles>C[C@@](O)(CC(O)=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\[N+](=C/C=C4C[C@H](NC(=C\4)C(O)=O)C(O)=O)c3cc2O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O</smiles> is Iresinin I. Its functional parent is betanidin.  It is also related to or classified as glycoside . It is also related to or classified as betalain.
The molecule <smiles>CC(\C=C\C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1)=C/C=C/C=C(C)/C=C/C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1</smiles> is an epoxycarotenol that consists of 5,6,5',8'-tetrahydro-beta,beta-carotene-3,3'-diol having epoxy groups at the 5,8- and 5',8'-positions. It is also related to or classified as epoxycarotenol.
The molecule <smiles>[Ir]</smiles> is iridium atom. It is also related to or classified as cobalt group element atom, platinum group metal atom.
The molecule <smiles>O=C(OCCCCCCCCCC(C)C)C1=C(N)C=CC(=C1)O</smiles> is BU-4601 C. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>Cl.CN[C@@H](C)Cc1ccccc1</smiles> is A hydrochloride having methamphetamine as the base component. It is also related to or classified as hydrochloride.
The molecule <smiles>O=C1OC([C@@]2(C(=C)[C@]34O[C@@]56C(=O)O[C@@]([C@H]3OC(=O)C)(C)C([C@@]6([C@@]4(C)[C@@H](C2)OC(=O)C)C(=O)O[C@@H]5C)=C)C=C1)(C)C</smiles> is Acetoxydehydroaustin B. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[Pt]</smiles> is platinum. It is also related to or classified as nickel group element atom, platinum group metal atom.
The molecule <smiles>CC(\C=C\C=C(C)\C=C\C12OC1(C)CC(O)CC2(C)C)=C/C=C/C=C(C)/C=C/C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1</smiles> is an epoxycarotenol that consists of 5,6,5',8'-tetrahydro-beta,beta-carotene-3,3'-diol having epoxy groups at the 5,6- and 5',8'-positions. It is also related to or classified as epoxycarotenol.
The molecule <smiles>O=C1NC=2C(C(=O)[C@H]3OC3(C)C)=CC=CC2[C@]14C([C@@]5(O)C[C@H]6C[C@H](OC(=O)[C@@H](NC)C(C)C)C[C@@H](N6C[C@@]5(C4)NC)C)(C)C</smiles> is Citrinadin C. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of cephalexin. It is also related to or classified as cephalosporin carboxylic acid anion.
The molecule <smiles>CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1cc(O)c(cc1S(O)(=O)=O)S(O)(=O)=O</smiles> is an iminium ion that is a dark bluish synthetic dye used as a food colouring agent. It has the role of dye. It has the role of allergen. It is also related to or classified as iminium ion.
The molecule <smiles>[H]N1[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\C=C(C)\C1=O)C(C)(C)C</smiles> is an aprotoxin having the common aprotoxin cyclodepsipeptide skeleton where the isoleucyl residue carries an N-methyl substituent and the side-chain adjacent to the lactone is tert-butyl. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as apratoxin . It is also related to or classified as 1,3-thiazoles.
The molecule <smiles>O=C(O[C@H](CC(=O)OC)C)C1=C(O)C=C(O)C=C1C[C@H](OC(=O)C[C@H](OC(=O)C[C@@H](O)CO)C)C</smiles> is Talapolyester C. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O.[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O</smiles> is A hydrate of cephalexin consisting of equimolar amounts of hydrate and cephalexin. It has the role of antibacterial drug. It is also related to or classified as hydrate.
The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@H]1CC(C)C)C[C@H](C2)O</smiles> is Cyclo(4-hydroxy-R-Pro-S-Leu). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>NC(=O)c1cc(Br)c(O)c(Br)c1</smiles> is A member of the class of benzamides carrying two bromo substituents at positions 3 and 5 as well as a hydroxy substituent at position 4. It has the role of xenobiotic metabolite.  It is also related to or classified as phenols . It is also related to or classified as dibromobenzene . It is also related to or classified as benzamides.
The molecule <smiles>S1C(=N[C@](C1)(C(=O)O)C)C([C@H](O)[C@H]2N([C@@H]([C@@H]3N=C(C4=C(O)C=CC=C4CCCCC)SC3)SC2)C)(C)C</smiles> is Micacocidin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCC=CCCCCC</smiles> is (4Z)-decenoyl-CoA(4-). It is also related to or classified as monounsaturated fatty acyl-CoA(4-) . It is also related to or classified as medium-chain 3-substituted propanoyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCC(O)CCCCCCCC</smiles> is A secondary fatty alcohol that is tricosane substituted by a hydroxy group at position 9. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tricosanol.
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O[C@@H]2C[C@@](OC[C@H]3O[C@@H](OC[C@H]4O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]4O)[C@H](N)[C@@H](O)[C@@H]3OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]2O)C(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is an amino pentasaccharide antigen consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached. It has the role of antigen. It is also related to or classified as amino pentasaccharide.
The molecule <smiles>O=C1C2=C(OC(=C1)C)C3=C(O)C=4C(=O)C=CC4C=C3C=C2O</smiles> is Euplectin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCC(O)CCCCCCC</smiles> is A secondary fatty alcohol that is tricosane substituted by a hydroxy group at position 8. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tricosanol.
The molecule <smiles>CCCCCCCCCCCCCCCCC(O)CCCCCC</smiles> is A secondary fatty alcohol that is tricosane substituted by a hydroxy group at position 7. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tricosanol.
The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=C4C(=O)C[C@](CC4=C3O)(O)C)C5OC(C(OC6OC(C(OC7OC(C(=O)CC7)C)CC6)C)C(C5)O)C</smiles> is N05WA963C. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>O=C/1N2[C@@](OCC)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)CCC2</smiles> is (-)-aspamide D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C=1(C=C(OC(C1C)=O)/C(/C)=C/C)O</smiles> is A member of the class of nectriapyrones that is pyran-2-one which is substituted at positions 3, 4, and 6 by methyl, hydroxy, and but-2-en-2-yl groups, respectively in which the butenyl substituent has E configuration. It is also related to or classified as nectriapyrones, organic hydroxy compound.
The molecule <smiles>OC(=O)CC1=CC(=O)C=C\C\1=N/c1c(Cl)cccc1Cl</smiles> is A quinone imine that is a metabolite of diclofenac arising from 5-hydroxylation followed by oxidation. It has the role of drug metabolite. Its functional parent is diclofenac. It is also related to or classified as dichlorobenzene . It is also related to or classified as monocarboxylic acid, quinone imine.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(=O)CCC=CCCCCC</smiles> is 3-oxo-(6Z)-dodecenoyl-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>C=1(C=C(OC(C1C)=O)/C(/C)=C/C)OC</smiles> is A member of the class of nectriapyrones that is pyran-2-one which is substituted at positions 3, 4, and 6 by methyl, methoxy, and but-2-en-2-yl groups, respectively in which the butenyl substituent has E configuration. A fungal metabolite that has been induced in the rice blast fungus Pyricularia oryzae by overexpression of a polyketide synthase gene (NEC1) and an O-methyltransferase gene (NEC2). It has the role of fungal metabolite. Its functional parent is desmethylnectriapyrone. It is also related to or classified as nectriapyrones.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCCCC=CCCCCC</smiles> is (6Z)-dodecenoyl-CoA(4-). It is also related to or classified as monounsaturated fatty acyl-CoA(4-) . It is also related to or classified as medium-chain 3-substituted propanoyl-CoA(4-) .
The molecule <smiles>[H][C@@]12C[C@@H](C)[C@H](C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C</smiles> is the 21-O-pivalate ester of clocortolone. It is used for the relief of inflammatory and pruritic (itching) skin disorders. It has the role of anti-inflammatory drug. It has the role of antipruritic drug. Its functional parent is clocortolone.  It is also related to or classified as 11beta-hydroxy steroid .  It is also related to or classified as pivalate ester .  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 20-oxo steroid, fluorinated steroid, chlorinated steroid.
The molecule <smiles>CCCCCCCCCCCC(O)CCCCCCCCCC</smiles> is A secondary fatty alcohol that is docosane substituted by a hydroxy group at position 11. It has the role of animal metabolite. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as docosanol.
The molecule <smiles>[H]N1[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\C=C(C)\C(=O)N([H])[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C1=O)C(C)(C)C</smiles> is apratoxin B. It is also related to or classified as apratoxin . It is also related to or classified as 1,3-thiazoles.
The molecule <smiles>C1=CC=C(C(=C1/C=C/C=C/[C@H]([C@H](C)O)O)CO)O</smiles> is A hydroxybenzyl alcohol that is pyriculariol in which the aldehyde goup has been reduced to the corresponding alcohol. It has the role of fungal metabolite. It is also related to or classified as homoallylic alcohol . It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as aromatic primary alcohol . It is also related to or classified as hydroxybenzyl alcohol, heptaketide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(C)O</smiles> is A secondary fatty alcohol that is docosane substituted by a hydroxy group at position 2. It has the role of biomarker. It has the role of bacterial metabolite. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as docosanol.
The molecule <smiles>[H]N1[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\C=C(C)\C1=O)C([H])(C)C</smiles> is apratoxin C. It is also related to or classified as apratoxin . It is also related to or classified as 1,3-thiazoles.
The molecule <smiles>C1=CC=C(C(=C1/C=C/C=C/[C@H]([C@H](C)O)O)C([H])=O)O</smiles> is A member of the class of benzaldehydes that is salicylaldehyde which is substituted at position 6 by a (1E,3E,5R,6S)-5,6-dihydroxyhepta-1,3-dien-1-yl group. An isomer of pyriculol. It has the role of fungal metabolite. It is also related to or classified as homoallylic alcohol . It is also related to or classified as secondary allylic alcohol .   It is also related to or classified as phenols . It is also related to or classified as benzaldehydes, triol, heptaketide.
The molecule <smiles>OC(=O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl</smiles> is A monocarboxylic acid that is the 5-hydroxylated metabolite of diclofenac. It has the role of drug metabolite. It has the role of allergen. Its functional parent is diclofenac. It is also related to or classified as dichlorobenzene .  It is also related to or classified as phenols . It is also related to or classified as monocarboxylic acid, secondary amino compound.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CC=CCCC=CCCCCC</smiles> is (2E,4E,8Z)-tetradecatrienoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as trans,trans-2,4-dienoyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCC(O)CCCCCCC</smiles> is A secondary fatty alcohol that is docosane substituted by a hydroxy group at position 8. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as docosanol.
The molecule <smiles>C=1C=C(C(=C(C1)/C=C/[C@H]([C@H](/C=C/C)O)O)C([H])=O)O</smiles> is A benzaldehyde that is salicylaldehyde which is substituted at position 6 by a (3R,4S,5E)-3,4-dihydroxyhepta-1,5-dien-1-yl group. It is a phytotoxic metabolite, isolated from the rice blast fungi Magnaporthe oryzae and Magnaporthe grisea. It has the role of fungal metabolite. It is also related to or classified as homoallylic alcohol . It is also related to or classified as secondary allylic alcohol .   It is also related to or classified as phenols . It is also related to or classified as benzaldehydes, triol, heptaketide.