mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc where the glucosamine at the reducing end has alpha-configuration at its anomeric centre. It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc .
The molecule <smiles>[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@H](OC(C)=O)[C@@]13[C@@H](OC(C)=O)[C@H](OC(=O)\C=C/C=C/CCCCC)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O</smiles> is Casearupestrin D, (rel)-. It has the role of metabolite. It is also related to or classified as naphthofuran.
The molecule <smiles>CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\C=N\N1CCN(C)CC1)c(O)c4c3C2=O</smiles> is A member of the class of rifamycins that is a a semisynthetic antibiotic derived from Amycolatopsis rifamycinica (previously known as Amycolatopsis mediterranei and Streptomyces mediterranei). It has the role of antiamoebic agent. It has the role of geroprotector. It has the role of antitubercular agent. It has the role of antineoplastic agent. It has the role of leprostatic drug. It has the role of EC 2.7.7.6 (RNA polymerase) inhibitor. It has the role of protein synthesis inhibitor. It has the role of angiogenesis inhibitor. It has the role of DNA synthesis inhibitor. It has the role of neuroprotective agent. It has the role of Escherichia coli metabolite. It has the role of pregnane X receptor agonist.  It is also related to or classified as hydrazone . It is also related to or classified as rifamycins, N-iminopiperazine, N-methylpiperazine, cyclic ketal, semisynthetic derivative.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O</smiles> is an amino trisaccharide that is the carbohydrate portion of ganglioside GM3. It comprises a linear sequence of alpha-N-acetylneuraminyl, beta-D-galactosyl and beta-D-glucose residues linked (2->3) and (1->4). It has the role of epitope. It has the role of mammalian metabolite. It is a conjugate acid of N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucose(1-). It is also related to or classified as N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-D-glucose .
The molecule <smiles>CCOC(=O)CCC(=O)OCCC(C)C</smiles> is a dieter obtained by the forma condensation of the two carboxy groups of succinic acid with ethanol and 3-methylbutanol respectively. It has a role as a metabolite. It is a diester, a member of dicarboxylic acids and O-substituted derivatives and a succinate ester. It derives from a succinic acid.
The molecule <smiles>OCc1c[nH]c(=O)[nH]c1=O</smiles> is A primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position. It has the role of human metabolite. Its functional parent is uracil. It is also related to or classified as primary alcohol . It is also related to or classified as pyrimidone.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O</smiles> is an amino trisaccharide comprising an N-acetyl beta-D-glucosaminyl residue flanked by two beta-D-galactopyranose residues (one at the reducing end). It is also related to or classified as amino trisaccharide.
The molecule <smiles>[H][C@@]12C[C@@H](O)C=C3[C@@H](OC)O[C@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(=O)\C=C/C=C/CCCCC)[C@@H](C)[C@@]2(C)CCC(=C)C=C</smiles> is Casearupestrin C, (rel)-. It has the role of metabolite. It is also related to or classified as naphthofuran.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3S,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-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-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCN(CCO)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]</smiles> is an azo dye with a structure consisting of nitrobenzene substituted on the 4-position of the phenyl group with a 4-[N-ethyl-N-(2-hydroxyethyl)]phenylazo group. It has a role as a dye and an allergen. It is a monoazo compound and a member of azobenzenes. It derives from an azobenzene.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H](O[C@@]2([C@H](CO)O)[H])O)O)O</smiles> is A disaccharide consisting of a D-glucosyl residue in alpha-(1->4)-linkage with L-glycero-alpha-D-manno-heptose. It is also related to or classified as disaccharide .
The molecule <smiles>[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(=O)\C=C/C=C/CCCCC)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O</smiles> is Casearupestrin B, (rel)-. It has the role of metabolite. It is also related to or classified as naphthofuran.
The molecule <smiles>C=1N=C(C=2N=CNC2N1)NCO</smiles> is A 6-alkylaminopurine that is adenine where one of the hydrogens of the amino group is replaced by a hydroxymethyl group. It has the role of human metabolite. Its functional parent is adenine. It is also related to or classified as 6-alkylaminopurine .  It is also related to or classified as hemiaminal . It is also related to or classified as nucleobase analogue.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-3-(beta-D-galactosyl)-sn-glycerol in which the 1- and 2- acyl groups are specified as (9Z,12Z,15Z)-octadecatrienoyl and (7Z,10Z,13Z)-hexadecatrienoyl respectively. It has a role as a plant metabolite. It derives from an all-cis-7,10,13-hexadecatrienoic acid and an alpha-linolenic acid.
The molecule <smiles>C(N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(N[C@H](/C=C/C(OCC)=O)C[C@H]1C(NCC1)=O)=O)(OCC2=CC=CC=C2)=O</smiles> is Ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate. It has the role of anticoronaviral agent. It is also related to or classified as dipeptide .
The molecule <smiles>[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@H](OC(C)=O)[C@@]13[C@@H](OC(=O)\C=C/C=C/CCCCC)[C@H](O)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O</smiles> is Casearupestrin A, (rel)-. It has the role of metabolite. It is also related to or classified as naphthofuran.
The molecule <smiles>C([C@H](NC(OCC=1C=CC=CC1)=O)C(NC(C(=O)CF)CCC(N(C)C)=O)=O)(C)CC</smiles> is Benzyl N-[(2S)-1-[[6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate. It has the role of anticoronaviral agent. It is also related to or classified as peptide .
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCO)=O)COCCCCCCCCCCCCCCCC</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and 4-hydroxybutyl respectively. Its functional parent is hexadecan-1-ol. Its functional parent is 5-hydroxypentanoic acid. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C[C@H](CCC(=O)C(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]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oic acid and coenzyme A. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-).
The molecule <smiles>[H][C@@](O)(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C([O-])=O</smiles> is A mannarate(2-) that is the dianion obtained by the deprotonation of the carboxy groups of D-mannaric acid. It is also related to or classified as mannarate(2-) .
The molecule <smiles>[H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N[C@@]35[H])[C@H](O)\C2=C\C</smiles> is an indole alkaloid obtained by selective hydrogenation of the 1,2-position of vomilenine. Its functional parent is vomilenine.  It is also related to or classified as hemiaminal . It is also related to or classified as indole alkaloid.
The molecule <smiles>CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12</smiles> is A pentacyclic triterpenoid that is lup-20(29)-ene substituted by hydroxy groups at positions 2 and 3 (the 2alpha,3beta stereoisomer). It has been isolated from Juglans sinensis. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>[H]C(=O)CCCC(O)=O</smiles> is an oxopentanoic acid with the oxo group in the 5-position. It is a conjugate acid of 5-oxopentanoate. It is also related to or classified as oxopentanoic acid, aldehydic acid, omega-oxo fatty acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O</smiles> is a mycolate ester formed by esterification of corynomycolic acid with the 6-OH of D-glucose. (C32 is the average tail length of a reported naturally occurring range of 30-36 carbon atoms.) It has a role as an antigen. It derives from a D-glucopyranose and a corynomycolic acid.
The molecule <smiles>C[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC=C1C)C(O)=O</smiles> is A pentacyclic triterpenoid that is urs-20-ene substituted by a carboxy group at position 28 and a beta-hydroxy group at position 3. It has been isolated from Juglans sinensis. It has the role of plant metabolite. It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid.
The molecule <smiles>CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C([O-])=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)\C(=C/N(O)N1CCN(C)CC1)C2=O</smiles> is an organic anion that is the conjugate base of 2'-hydroxyrifampicin resulting from the deprotonation of the 6-hydroxy group; Major species at pH 7.3 (according to Marvin v 6.2.0.). It has the role of bacterial xenobiotic metabolite. It is also related to or classified as organic anion.
The molecule <smiles>C(CCCCCCCCCCCCCCC)O</smiles> is A long-chain primary fatty alcohol that is hexadecane substituted by a hydroxy group at position 1. It has the role of flavouring agent. It has the role of plant metabolite. It has the role of human metabolite. It has the role of algal metabolite.  It is also related to or classified as long-chain primary fatty alcohol . It is also related to or classified as hexadecanol.
The molecule <smiles>C1=CC(=C(C(=C1)F)F)CO</smiles> is a member of the class of benzyl alcohols that is benzyl alcohol substituted by fluoro groups at positions 2 and 3 respectively. It is an organofluorine compound and a member of benzyl alcohols.
The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of asiatic acid with beta,23alpha-trihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranose. It has been isolated from Juglans sinensis. It has the role of plant metabolite. Its functional parent is asiatic acid. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as carboxylic ester . It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin, monosaccharide derivative.
The molecule <smiles>C=1C=C(COC(=O)N[C@H](C(N[C@H](C(N[C@H](C=O)C[C@@H]2CCNC2=O)=O)CC3CCCCC3)=O)C(OC(C)(C)C)C)C=CC1</smiles> is Benzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate. It has the role of anticoronaviral agent. It is also related to or classified as dipeptide .
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCC=O)=O)COCCCCCCCCCCCCCCCC</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and 4-oxobutyl respectively. Its functional parent is hexadecan-1-ol. Its functional parent is 5-oxopentanoic acid. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCCCCCCCCCCCCC\C=C\OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine that is the 1-O-(hexadec-1-enyl)-2-O-octadeca-9,12-dienoyl derivative of sn-glycero-3-phosphoethanolamine. Its functional parent is glycerol. It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>C1=CC(C(C(C1O)O)O)O</smiles> is a tetrol that is cyclohexene in which a hydrogen attached to each of the carbons at positions 3, 4, 5, and 6 is replaced by a hydroxy group. The group consists of six possible diastereoisomers, known as conduritols A to F, some of which can exist as two distinct enantiomers. It is a tetrol, a secondary alcohol and a cyclitol. It derives from a hydride of a cyclohexene.
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)NC(C)C</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1C=2C(C(=O)C=3C1=C(O)C(=CC3)[C@@H]4O[C@@H]([C@@H](O)[C@@H](C4)N(C)C)C)=C[C@@H](CC(=O)OC)OC2C</smiles> is Strepoxepinmycin D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O</smiles> is A pentacyclic triterpenoid that is urs-12-ene substituted by an oxo group at position 3, a carboxy group at position 28 and a hydroxy group at position 23. It has been isolated from Juglans sinensis. It has the role of plant metabolite. It is also related to or classified as monocarboxylic acid, pentacyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>Oc1ccc2sc3ccccc3c2c1O</smiles> is dibenzothiophene substituted at positions 1 and 2 by hydroxy groups. It is also related to or classified as dibenzothiophenes.
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)CCCCO)CO/C=C\CCCCCCCCCCCCCC</smiles> is 1-O-(1Z-hexadecenyl)-2-(5-hydroxyvaleroyl)-sn-glycero-3-phosphocholine. Its functional parent is 5-hydroxypentanoate. It is also related to or classified as 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine . It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2[O-])OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)[O-])C(=O)C=C(O5)C)OC</smiles> is a phenolate anion that is the conjugate base of aurasperone A, obtained by deprotonation of the two hydroxy groups at positions 5 and 5'. It is the major microspecies at pH 7.3. It is a conjugate base of an aurasperone A.
The molecule <smiles>[O-]Cl(=O)(=O)=O.[H]C(C=C([H])c1ccc(cc1)N(C)C)=Cc1sc2ccccc2[n+]1CC</smiles> is exciton. It has the role of fluorochrome. It is also related to or classified as organic perchlorate salt.
The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O</smiles> is A pentacyclic triterpenoid that is urs-12-ene substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23 (the 2alpha,3alpha stereoisomer). It has been isolated from Juglans sinensis. It has the role of plant metabolite. It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A  1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and arachidonoyl respectively. Its functional parent is arachidonic acid. It is also related to or classified as 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCCCCC(/C=C/C=C\\C/C=C\\CCCCC(=O)O)O</smiles> is a hydroxyoctadecatrienoic acid that consists of 6Z,9Z,11E-octadecatrienoic acid having the hydroxy group located at position 13. It has a role as a metabolite.
The molecule <smiles>CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2C4=CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)C1(C)C</smiles> is A pentacyclic triterpenoid that is olean-18-ene substituted by an acetyloxy group at position 3 and a carboxy group at position 28. It has been isolated from Juglans sinensis. It has the role of plant metabolite.   It is also related to or classified as acetate ester . It is also related to or classified as monocarboxylic acid, pentacyclic triterpenoid.
The molecule <smiles>[O-]C(=O)[C@H]1N(CCC1)C([C@H](CCSC)NC(=O)[C@H]2N(CCC2)C(=O)CNC([C@H](CCCC[NH3+])NC([C@H](CC3=CN=CN3)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(=[NH2+])N)NC(=O)[C@H]4N(CCC4)C([C@H](CCCNC(=[NH2+])N)NC([C@H]5NC(=O)CC5)=O)=O)=O)=O)=O)=O)=O)=O</smiles> is [Pyr1]apelin-12(2+). It has the role of human metabolite. It is also related to or classified as peptide cation.
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)CCCC=O)CO/C=C\CCCCCCCCCCCCCC</smiles> is 1-O-(1Z-hexadecenyl)-2-(5-oxovaleroyl)-sn-glycero-3-phosphocholine. Its functional parent is 5-oxopentanoate. Its functional parent is 1-(1Z)-hexadecenyl-2-arachidonoyl-sn-glycero-3-phosphocholine. It is also related to or classified as 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine . It is also related to or classified as organic molecular entity.
The molecule <smiles>Oc1c(Cl)cc(Cl)c2cccnc12</smiles> is A monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 have been substituted by chlorine. A synthetic antibacterial prepared by chlorination of quinolin-8-ol, it is used for the treatment of dandruff and seborrhoeic dermatitis of the scalp. It has the role of antibacterial agent. It has the role of antiseborrheic. It has the role of antifungal drug. Its functional parent is quinolin-8-ol. It is also related to or classified as organochlorine compound . It is also related to or classified as monohydroxyquinoline.
The molecule <smiles>COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1</smiles> is a member of the class of benzotriazines that is 1,2,3-benzotriazine substituted by an oxo group at position 4 and a [(dimethoxyphosphorothioyl)sulfanyl]methyl group at position 3. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and a member of benzotriazines. It derives from a hydride of a 1,2,3-benzotriazine.
The molecule <smiles>OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O</smiles> is A disaccharide consisting of two L-glycero-alpha-D-manno-heptose residues joined by a(1->3)-linkage. It is also related to or classified as disaccharide .
The molecule <smiles>Oc1cc(O)c2c(O)cc(O)cc2c1</smiles> is A naphthalenetetrol that is naphthalene substituted by hydroxy groups at positions 1, 3, 6 and 8. It is also related to or classified as naphthalenetetrol.
The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A  triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of arjunolic acid with  beta-D-glucopyranose. It has been isolated from Juglans sinensis. It has the role of plant metabolite. Its functional parent is arjunolic acid. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as carboxylic ester . It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin, monosaccharide derivative.
The molecule <smiles>[I-].[I-].[I-].[I-].[H]C(c1nc2[n+](C)cc(Br)cc2s1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cc(Br)cc4s3)c3ccccc23)c2ccccc12</smiles> is LoLo-1 dye. It has the role of fluorochrome. It is also related to or classified as organic iodide salt.
The molecule <smiles>P(=O)([O-])([O-])OC[C@H](OC(CCCCO)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is 1-palmitoyl-2-(5-hydroxyvaleroyl)-sn-glycero-3-phosphate(2-). Its functional parent is 5-hydroxypentanoate. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-) . It is also related to or classified as organic molecular entity.
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@H](CCCCCCCCCCCCC(=O)O)O)O</smiles> is an (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (3S)-hydroxyhexadecanedioic acid. It derives from a hexadecanedioic acid. It is a conjugate acid of a (3S)-hydroxyhexadecanedioyl-CoA(5-).
The molecule <smiles>[O-]Cl(=O)(=O)=O.[H]C(C=C([H])c1ccc2cc(ccc2[n+]1CC)N(C)C)=Cc1ccc(cc1)N(C)C</smiles> is LDS 751 dye. It has the role of fluorochrome. It is also related to or classified as organic perchlorate salt.
The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of  hederagenin with beta-D-glucopyranose.  It has been isolated from Juglans sinensis. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is hederagenin. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as carboxylic ester . It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin, monosaccharide derivative.
The molecule <smiles>C1(=CC=C2NC(C(C2=C1)=O)=O)C(=O)O</smiles> is 2,3-Dioxoindoline-5-carboxylic acid. It has the role of anticoronaviral agent. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>P(=O)([O-])([O-])OC[C@H](OC(CCCC=O)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is 1-palmitoyl-2-(5-oxovaleroyl)-sn-glycero-3-phosphate(2-). Its functional parent is 5-oxopentanoate. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-) . It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a glycoside resulting from attachment of a decyl group to the reducing-end anomeric centre of a beta-maltose molecule. It is a glycoside and a disaccharide derivative. It derives from a beta-maltose.
The molecule <smiles>O=C([O-])C=CC(=C(C([O-])=O)Cl)Cl</smiles> is A dichloromuconate(2-) obtained by deprotonation of the carboxy groups of 2,3-dichloromuconic acid; major species at pH 7.3. It is also related to or classified as dichloromuconate(2-).