mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OS(=O)(=S)O</smiles> is a thiosulfuric acid. It has a role as a mouse metabolite. It is a conjugate acid of a hydroxidodioxidosulfidosulfate(1-). It is a tautomer of a sulfurothioic O-acid.
The molecule <smiles>CC(=O)N(C)C[C@H]1[C@@H]([C@@H](N1CC2CC2)CO)C3=CC=C(C=C3)C4=CCCCC4</smiles> is N-[[(2R,3S,4R)-3-[4-(1-cyclohexenyl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCC/C=C\\C/C=C\\CCCCCCCC1=C(C(=CC=C1)O)O</smiles> is catechol substituted at position 3 with an (8Z,11Z)-pentadeca-8,11-dien-1-yl group. Stereoisomer of urushiol III (CHEBI:9909) which has (8E,11E) configuration. It has a role as an allergen.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5=O)[C@]3([C@@H]1O)C(=O)C2=C</smiles> is Xerophilusin N. It has the role of metabolite. It is also related to or classified as diterpene lactone.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC[NH3+]</smiles> is an ammonium ion that is the conjugate acid of tryptamine arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite, a mouse metabolite and a plant metabolite. It is a conjugate acid of a tryptamine.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3([C@@H]1O)C(=O)C2=C</smiles> is Lasiokaurin. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>CCOC(=O)CCSC</smiles> is a carboxylic ester obtained by the formal condensation of the carboxy group of 3-(methylthio)propionic acid with ethanol. It has a role as a metabolite. It is a carboxylic ester and an organosulfur compound. It derives from a 3-(methylthio)propionic acid.
The molecule <smiles>C[C@H](C[N+]1=CNC2=C(N=CN=C21)N)OC[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OC3=CC=CC=C3</smiles> is an organic cation obtained by protonation of the exocyclic amino group of tenofovir alafenamide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tenofovir alafenamide.
The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([C@H](O)C1=C)([C@@H]2O)[C@@]1(O)OC(=O)[C@]32[C@H](CCC(C)(C)[C@@]2([H])[C@@H]1O)OC(C)=O</smiles> is Isoadenolin L. It has the role of metabolite. It is also related to or classified as diterpene lactone.
The molecule <smiles>CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O</smiles> is a member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 2 of the phenyl ring is substituted by a dodecyl group. It has a role as an animal metabolite.
The molecule <smiles>S1S[C@@]23N([C@@H]4[C@@H](O)C=CC([C@@H]4C2)=O)C([C@@]15N([C@@H]6[C@H](O)C=CC([C@@H]6C5)=O)C3=O)=O</smiles> is Epicorazine A.  It is also related to or classified as organic disulfide .  It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as indoles, organic heteropentacyclic compound.
The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@H](CCSC)NC(=O)C</smiles> is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-alanine. It is an acetamide and a dipeptide.
The molecule <smiles>[H][C@]12C[C@@]3([C@H](O)C1=C)C(=C[C@@H]2O)[C@@]12CO[C@@]3(O)[C@@H](O)[C@]1([H])C(C)(C)CC[C@@H]2OC(C)=O</smiles> is Isoadenolin K. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>CC(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[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[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a dolichyl diphosphooligosaccharide intermediate involved in post-translational modification of proteins. It is a dolichyl diphosphooligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC(C)N(C[C@H]1[C@H]([C@@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)CN(C)C</smiles> is 2-(dimethylamino)-N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CSCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O</smiles> is A dipeptide formed from L-phenylalanine and L-methionine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>[H][C@]12CC=C3[C@@]45CO[C@@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3([C@@H]1O)C(=O)C2=C</smiles> is Isoadenolin J. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>C1CC2=C(C=CC(=C2)F)O[C@H]1[C@H](CNC[C@@H]([C@@H]3CCC4=C(O3)C=CC(=C4)F)O)O.Cl</smiles> is a hydrochloride obtained by reaction of (R,S,S,S)-nebivolol with one equivalent of hydrochloric acid. It contains a (R,S,S,S)-nebivolol(1+). It is an enantiomer of a (S,R,R,R)-nebivolol hydrochloride.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CN=CC=C4</smiles> is (6R,7S,8S)-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H](C[NH3+])O</smiles> is a cationic sphingoid obtained by the protonation of the amino group of 1-deoxymethylsphinganine. It is a cationic sphingoid and a Deoxymethylsphingoid base. It is a conjugate acid of a 1-deoxymethylsphinganine.
The molecule <smiles>[H][C@]12CC=C3[C@@]45CO[C@@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3(C1)C(=O)C2=C</smiles> is Isoadenolin I, (rel)-. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>CC/C=C\\C/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCCCC(=O)[O-]</smiles> is a docosanoid anion that is the conjugate base of (7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoic acid.
The molecule <smiles>CCc1ccc(cc1)C(=O)c1cccs1</smiles> is A thiophene substituted at C-2 by a 4-ethylbenzoyl group. It has the role of epitope. It is also related to or classified as thiophenes, aromatic ketone.
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(C(CC)=C)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) that is the tetraanion of An acyl-CoA(4-) that is the tetraanion of 3-methylbut-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]45[C@H](CCC(C)(C)[C@@]4([H])[C@H](O)[C@](O)(O[C@H]5OC)[C@]3([C@@H]1O)C(=O)C2=C)OC(C)=O</smiles> is Isoadenolin H. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CNCC(=O)O)COP(=O)(O)O)O</smiles> is a pyrimidine ribonucleoside 5'-monophosphate that is the 5-carboxymethylaminomethyl-2'-O-methyl derivative of uridine 5'-monophosphate. It is a glycine derivative and a pyrimidine ribonucleoside 5'-monophosphate. It derives from a uridine 5'-monophosphate.
The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1</smiles> is a dipeptide formed from L-proline and L-alanine residues. It has a role as a metabolite. It is a tautomer of a Pro-Ala zwitterion.
The molecule <smiles>CCc1ccc(s1)C(=O)c1ccccc1</smiles> is A thiophene substituted at C-2 by benzoyl and at C-4 by an ethyl group. It has the role of photosensitizing agent. It has the role of epitope. It is also related to or classified as thiophenes, aromatic ketone.
The molecule <smiles>[H][C@@]12C[C@H](OC(C)=O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@](O)(O[C@@H]5OC)[C@@]3([C@H](O)C1=C)[C@@H]2O</smiles> is Isoadenolin G, (rel)-. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>CC1=CC(=CC(=C1O)C/C=C(\\C)/CCCC(C)CCCC(C)CCCC(C)C)O</smiles> is a member of the class of hydroquinones that is 2-methylbenzene-1,4-diol substituted by a phytyl group at position 6. It is a member of hydroquinones and a dihydroxytoluene.
The molecule <smiles>CC[C@H](C)C[C@H](C)C(=O)c1c(O)c(c[nH]c1=O)-c1ccc(O)c(O)c1</smiles> is 2-Pyridone carrying as substituents a branched dimethylhexanoyl group, a hydroxy group and a 3,4-dihydroxyphenyl group at C-3, -4 and -5 respectively. Secondary metabolite produced by Aspergillus spp. It has the role of fungal metabolite. It is also related to or classified as polyketide . It is also related to or classified as pyridone.
The molecule <smiles>[H][C@@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](OC(C)=O)[C@](O)(O[C@@H]5OC)[C@@]3([C@H](O)C1=C)[C@@H]2O</smiles> is Isoadenolin F, (rel)-. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>C1CC1C2=CN=C(N=C2N)C3=NN(C4=C3C=CC=N4)CC5=CC=CC=C5F</smiles> is a pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted by a 2-fluorobenzyl group at position 1 and by a 4-amino-5-cyclopropylpyrimidin-2-yl group at position 3. It is an activator of soluble guanylate cyclase. It has a role as a soluble guanylate cyclase activator, a platelet aggregation inhibitor, a vasodilator agent and an antihypertensive agent. It is a pyrazolopyridine, a member of monofluorobenzenes, an aminopyrimidine and a member of cyclopropanes.
The molecule <smiles>CC[C@H](C)C[C@H](C)C(=O)c1c(O)c(c[nH]c1=O)-c1ccc(O)cc1</smiles> is 2-Pyridone carrying as substituents a branched dimethylhexanoyl group, a hydroxy group and a p-hydroxyphenyl group at C-3, -4 and -5 respectively. Secondary metabolite produced by Aspergillus spp. It has the role of fungal metabolite. It is also related to or classified as polyketide . It is also related to or classified as pyridone.
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=CS3)[C@@H](C)CO)C)CNC</smiles> is N-[(3S,9R,10S)-12-[(2S)-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]-2-thiophenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A spirostanyl glycoside that consists of the trisaccharide alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc attached to position 3 of diosgenin via a glycosidic linkage. It has the role of antiviral agent. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. It has the role of hepatoprotective agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. Its functional parent is diosgenin. It is also related to or classified as spirostanyl glycoside, trisaccharide derivative, hexacyclic triterpenoid, spiroketal.
The molecule <smiles>[H][C@@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@](O)(O[C@@H]5OC)[C@@]3([C@H](O)C1=C)[C@@H]2O</smiles> is Isoadenolin E, (rel)-. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O</smiles> is a dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 3 and a methyl group at position 2. It has been isolated from Rubia yunnanensis. It has a role as an antibacterial agent, an antioxidant, a hepatoprotective agent and a plant metabolite.
The molecule <smiles>Cl.Cl.NCCCCCN</smiles> is A hydrochloride resulting from the reaction of cadaverine with 2 mol eq. of hydrogen chloride. It is also related to or classified as hydrochloride.
The molecule <smiles>CSCCS(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion that is the conjugate base of methyl-CoM, arising from deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a methyl-CoM.
The molecule <smiles>[H][C@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@](O)(O[C@@H]5OC)[C@]3([C@@H]1O)C(=O)[C@H]2COC</smiles> is Isoadenolin D, (rel)-. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is an apigenin flavone glycoside, which is found in the passion flower, bamboo leaves and pearl millet It has a role as a platelet aggregation inhibitor, an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an antineoplastic agent and a plant metabolite. It is a C-glycosyl compound and a trihydroxyflavone. It derives from an apigenin. It is a conjugate acid of a vitexin-7-olate.
The molecule <smiles>OC(=O)CSC1=C2SC(=CC2=NC=N1)C1=CC2=C(S1)C=CC=C2</smiles> is A thienopyrimidine that is thieno[3,2-d]pyrimidine which is substituted by a (carboxymethyl)sulfanediyl group at position 4 and by a 1-benzothiophen-2-yl group at position 6. It is a STK17B kinase inhibitor. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is also related to or classified as thienopyrimidine . It is also related to or classified as monocarboxylic acid, sulfur-containing carboxylic acid, aryl sulfide, 1-benzothiophenes, biaryl.
The molecule <smiles>Cl.CN(C)C</smiles> is A hydrochloride salt formed by reaction of equimolar amounts of trimethylamine and hydrogen chloride. It is also related to or classified as hydrochloride.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]45[C@@H](O)CCC(C)(C)[C@@]4([H])[C@H](O)[C@]4(O)OC5O[C@@H]1[C@@]34C(=O)[C@@H]2COC</smiles> is Isoadenolin C. It has the role of metabolite. It is also related to or classified as dioxanes.
The molecule <smiles>CCCC(C)C1CCCC1</smiles> is a member of the class of cyclopentanes that is cyclopentane substituted by a 1-methylbutyl group. It has a role as a metabolite.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3CC3</smiles> is (3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(oc(=O)c4[C@H](O)[C@]3([H])[C@@]1(C)CC[C@H](OC(C)=O)[C@@]2(C)COC(C)=O)-c1cccnc1</smiles> is A sesquiterpenoid that consists of (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-(acetoxymethyl)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,6-diol in which the hydrogens of the 3- and 6-hydroxy functions are substituted by acetyl groups. It has the role of metabolite. It has the role of acyl-CoA:cholesterol acyltransferase 2 inhibitor. It is also related to or classified as sesquiterpenoid, organic heterotetracyclic compound.
The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)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>[H][C@]12CC[C@@]3([H])[C@]45[C@H](CCC(C)(C)[C@@]4([H])[C@H](O)[C@]4(O)OC5O[C@@H]1[C@@]34C(=O)C2=C)OC(C)=O</smiles> is Isoadenolin B. It has the role of metabolite. It is also related to or classified as dioxanes.
The molecule <smiles>C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)Cl)Br</smiles> is an indolyl carbohydrate that is the beta-D-glucosaminide of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an indolyl carbohydrate, a D-glucosaminide, a monosaccharide derivative, a bromoindole and a chloroindole. It derives from an indoxyl.
The molecule <smiles>C[C@H](CCN)[C@@H](N)C(O)=O</smiles> is A D-alpha-amino acid that is D-isoleucine bearing an amino substituent at position 5. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as D-isoleucine derivative.
The molecule <smiles>[H][C@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](OC(C)=O)[C@]4(O)OC5O[C@@]1([H])[C@@]34[C@H](O)C2=C</smiles> is Isoadenolin A. It has the role of metabolite. It is also related to or classified as dioxanes.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N</smiles> is a guanosine bisphosphate having diphosphate groups at both the 3' and 5'-positions. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a guanosine 3',5'-bis(diphosphate)(6-) and a guanosine 3',5'-bis(diphosphate)(5-).
The molecule <smiles>C[C@H](CCN)[C@@H](N)C(=O)NCCCC[C@H](N)C(O)=O</smiles> is A dipeptide formed by formal condensation of the carboxy group of (3R)-3-methyl-D-ornithine with the side-chain amino group of L-lysine. It is also related to or classified as dipeptide .
The molecule <smiles>CCN(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3</smiles> is N-ethyl-N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c2cc(OC)c(O)c(OC)c2)ccc1O</smiles> is A  lignan that is (+)-lariciresinol substituted by a methoxy group at position 5'. It has been isolated from the stems of  Sinocalamus affinis. It has the role of plant metabolite. Its functional parent is (+)-lariciresinol. It is also related to or classified as lignan .  It is also related to or classified as phenols . It is also related to or classified as oxolanes, dimethoxybenzene.
The molecule <smiles>CC1=CC2=C(C=C1N)N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and 3-imido groups of 8-amino-8-demethylriboflavin 5'-phosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It derives from an 8-amino-8-demethylriboflavin(1-). It is a conjugate base of an 8-amino-8-demethylriboflavin 5'-phosphate.
The molecule <smiles>CSCC[C@H](NC(=O)[C@@H]([NH3+])CC1=CC=CC=C1)C([O-])=O</smiles> is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Phe-Met. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>[H][C@@]12CCC(C)=C[C@]1([H])[C@@]([H])(CC[C@H]2C)[C@@H](C)C=O</smiles> is A sesquiterpenoid aldehyde, an intermedediate and reduction product from artemisinic aldehyde in the biosynthesis of artemisinin from artemisinic alcohol in Artemisia annua. Its functional parent is artemisinic aldehyde.  It is also related to or classified as aldehyde . It is also related to or classified as octahydronaphthalenes, sesquiterpenoid.
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)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]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>NC(=S)Nc1ccccc1</smiles> is A member of the class of thioureas that is thiourea in which one of the hydrogens is replaced by a phenyl group. Depending on their genetic makeup, humans find it either very bitter-tasting or tasteless. This unusual property resulted in N-phenylthiourea being used in paternity testing prior to the advent of DNA testing. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. Its functional parent is thiourea. It is also related to or classified as thioureas.
The molecule <smiles>COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O</smiles> is A lignan that is  (+)-lariciresinol substituted by additional methoxy groups at positions 5 and 5'. It has been  isolated from them stems of Sinocalamus affinis. It has the role of plant metabolite. Its functional parent is (+)-lariciresinol. It is also related to or classified as primary alcohol . It is also related to or classified as lignan .  It is also related to or classified as phenols . It is also related to or classified as oxolanes, dimethoxybenzene.
The molecule <smiles>CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)OC)O</smiles> is a benzochromenone that is rubrofusarin in which the hydroxy group at position 6 has been converted to the corresponding methyl ether. It has a role as an Aspergillus metabolite. It is a benzochromenone, an aromatic ether, a member of phenols, a polyketide and a naphtho-gamma-pyrone. It derives from a rubrofusarin. It is a conjugate acid of a rubrofusarin B(1-).
The molecule <smiles>[C@](OC(C)=O)(CCC=C(C)C)(C=C)C</smiles> is A racemate comprising equimolar amounts of (R)- and (S)-linalyl acetate. It forms a principal component of the essential oils from bergamot and lavender. It has the role of antimicrobial agent. It has the role of flavouring agent. It has the role of food component. It is also related to or classified as racemate.
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC1=CC=CC=C1)C([O-])=O</smiles> is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Phe-Leu. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1ccc(cc1OC)C(O)=O</smiles> is an aromatic ether in which the oxygen atom is connected to a guaiacylglyceryl and a vanillyl group. It has been isolated from the stems of Sinocalamus affinis. Its functional parent is vanillic acid. Its functional parent is (+)-(7S,8S)-guaiacylglycerol. It is also related to or classified as guaiacols . It is also related to or classified as benzoic acids, triol, aromatic ether.
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a monocarboxylic acid anion that is the is conjugate base of 4-O-beta-D-glucosyl-4-coumaric acid. It derives from a 4-coumarate. It is a conjugate base of a 4-O-beta-D-glucosyl-4-coumaric acid.
The molecule <smiles>COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A carboxylic ester resulting from the formal condensation of the carboxylic acid group of mycophenolic acid with the anomeric hydroxy group of beta-D-glucuronic acid. Its functional parent is mycophenolic acid. Its functional parent is beta-D-glucuronic acid. It is a conjugate acid of mycophenolic acid O-acyl-glucuronide(1-).  It is also related to or classified as phenols . It is also related to or classified as gamma-lactone . It is also related to or classified as carboxylic ester . It is also related to or classified as beta-D-glucosiduronic acid.
The molecule <smiles>CCCCCC\C=C/CCCCCCCCCCOC(C)=O</smiles> is (Z)-octadec-11-enyl acetate. Its functional parent is (Z)-octadec-11-enol. It is also related to or classified as acetate ester .