mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NN(C(=O)N3)P(=O)(O)O)C4=CC=C(C=C4)F</smiles> is a morpholine derivative that is the (1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl ether of (3-{[(2R,3S)-3-(4-fluorophenyl)-2-hydroxymorpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid. It has a role as an antiemetic, a neurokinin-1 receptor antagonist and a prodrug. It is a member of morpholines, a member of triazoles, a cyclic acetal, a phosphoramide and a member of (trifluoromethyl)benzenes. It is a conjugate acid of a fosaprepitant(2-).
The molecule <smiles>CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S,6S)-2,4,6-trimethyltetracosanoic acid. Its functional parent is alpha,alpha-trehalose. It is also related to or classified as sulfoglycolipid, polyacyl alpha,alpha-trehalose derivative.
The molecule <smiles>C[Te][Te]C</smiles> is an organotellurium compound that is ditellane in which the two hydrogens are replaced by methyl groups. It is also related to or classified as organotellurium compound.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4,4,4-trifluoro-N-[(3R,9R,10S)-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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> is A hydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1-hydroxy-5-oxohexyl substituent at position 2 (the S-enantiomer). It has the role of metabolite. It is a conjugate acid of (S)-5'-oxoaverantin(1-). It is also related to or classified as polyketide . It is also related to or classified as polyphenol, tetrahydroxyanthraquinone, methyl ketone.
The molecule <smiles>[H][C@@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C(C)CC)c(O)c3c(O)c2C(=O)[C@]1([H])O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)[C@@H](OC(C)=O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(OC)C(=O)C(O)C(C)O</smiles> is an aureolic acid that consists of tetrasaccharide and disaccharide moieties attached to the tricyclic aglycone. Isolated from Actinoplanes durhamensis, it exhibits anti-HIV activity. It has the role of metabolite. It has the role of anti-HIV agent.   It is also related to or classified as acetate ester . It is also related to or classified as carbohydrate-containing antibiotic, carbotricyclic compound, aureolic acid, dideoxyhexose derivative.
The molecule <smiles>CC1=C(C(=O)C=CN1C)O</smiles> is a member of the class of 4-pyridones that is pyridin-4(1H)-one substituted at positions 1 and 2 by methyl groups and at position 3 by a hydroxy group. A lipid-soluble iron-chelator used for treatment of thalassaemia. It has a role as an iron chelator and a protective agent.
The molecule <smiles>CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S)-2,4-dimethyldocosanoic acid. Its functional parent is alpha,alpha-trehalose. It is also related to or classified as sulfoglycolipid, polyacyl alpha,alpha-trehalose derivative.
The molecule <smiles>O1[C@H](O[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)CO)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A glycosyl alditol that is D-mannitol in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-mannopyranoside. Its functional parent is D-mannitol. Its functional parent is alpha-D-mannose. It is also related to or classified as glycosyl alditol.
The molecule <smiles>C1(=C(C=C(C=C1)NC(NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(NC)=O)=O)C(F)(F)F)Cl</smiles> is A pyridinecarboxamide obtained by condensation of 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]pyridine-2-carboxylic acid with methylamine. Used for for the treatment of metastatic colorectal cancer in patients who have previously received chemotherapy, anti-EGFR or anti-VEGF therapy. It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor. It has the role of hepatotoxic agent.      It is also related to or classified as monofluorobenzenes . It is also related to or classified as phenylureas, pyridinecarboxamide, aromatic ether, monochlorobenzenes, (trifluoromethyl)benzenes.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannosyl and two N-acetyl-beta-D-glucosaminyl residues all linked in sequence (1->4), to the mannosyl residue of which are (1->3)- and (1->6)-linked two branches consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannosyl residues linked respectively in (2->3), (1->4), (1->2) and (2->6), (1->4), (1->2) sequences. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>COc1cc(=O)n2c3ccccc3c3ccnc1c23</smiles> is an indole alkaloid that is canthin-6-one substituted by a methoxy group at position 4. Isolated from the whole plants of Drymaria diandra, it exhibits anti-HIV activity. It has the role of metabolite. It has the role of anti-HIV agent. Its functional parent is canthin-6-one.   It is also related to or classified as enol ether . It is also related to or classified as enone . It is also related to or classified as organic heterotetracyclic compound, indole alkaloid.
The molecule <smiles>C([C@@H]1[C@H]([C@H](C(O1)NC(=O)CN)O)O)OP(=O)(O)O</smiles> is a ribose monophosphate and a N-glycosyl compound. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a N(1)-(5-phospho-D-ribosyl)glycinamide(1-).
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)NC3CCCCC3</smiles> is 3-cyclohexyl-1-[[(3R,9R,10S)-12-[(2R)-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]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCC(C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with 2-methyloctadecanoic acid. Its functional parent is alpha,alpha-trehalose. It is also related to or classified as sulfoglycolipid, polyacyl alpha,alpha-trehalose derivative.
The molecule <smiles>C1(=C(C=C(C=C1)NC(NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(NC)=O)=O)C(F)(F)F)Cl.O</smiles> is A hydrate that is the monohydrate form of anhydrous regorafenib. Used for for the treatment of metastatic colorectal cancer in patients who have previously received chemotherapy, anti-EGFR or anti-VEGF therapy. It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor. It has the role of hepatotoxic agent. It is also related to or classified as hydrate.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O</smiles> is the organophosphate oxoanion formed by global deprotonation of the diphosphate group in 2-cis,6-trans,10-trans-geranylgeranyl diphosphate; principal microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannosyl and two N-acetyl-beta-D-glucosaminyl residues all linked in sequence (1->4), to the mannosyl residue of which are (1->3)- and (1->6)-linked two identical branches consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannosyl residues linked in a (2->3), (1->4) and (1->2) sequence. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CC(C)=CCC1(C)C(O)=C(Cc2c(O)c(C(C)=O)c(O)c3C=CC(C)(C)Oc23)C(=O)C(C(C)=O)=C1O</smiles> is A chromenol that is a derivative of filicinic acid and is isolated from the stems and leaves of Hypericum drummondii. It has been found to exhibit antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has the role of metabolite. It has the role of antibacterial agent. Its functional parent is filicinic acid. It is also related to or classified as enol .  It is also related to or classified as enone . It is also related to or classified as chromenol, methyl ketone, aromatic ketone.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O)O)O</smiles> is a branched amino oligosaccharide (undecasaccharide derivative) in which the alpha-D-mannosyl residue of a linear alpha-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine sequence has linked to it (1->3) and (1->6) two branches each comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannosyl residues in a (2->6), (1->4) and (1->2) sequence. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino oligosaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with triacontanoic acid. Its functional parent is alpha,alpha-trehalose. It is also related to or classified as sulfoglycolipid.
The molecule <smiles>C[C@H]1O[C@H](O)[C@@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O</smiles> is an amino sugar that consists of 6-deoxy-alpha-D-mannose having the hydroxy groups at positions 2 and 4 replaced by acetamido groups. It is also related to or classified as amino sugar, trideoxyhexose derivative.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O)[C@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A glycosylmannose consisting of two alpha-D-mannopyranose residues linked by a (1->4) glycosidic bond. It is also related to or classified as glycosylmannose.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[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](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@H]5O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino decasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and  N-acetyl-beta-D-glucosaminyl residues linked respectively (2->3), (1->4), (1->3), (1->4), (1->3) and (1->4), to each N-acetyl-beta-D-glucosaminyl residue of which is linked (1->3) an alpha-L-fucosyl residue. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino decasaccharide.
The molecule <smiles>CC(C)=CCc1c(O)c(CC2=C(O)C(C)(CC=C(C)C)C(O)=C(C(C)=O)C2=O)c(O)c(C(C)=O)c1O</smiles> is A benzenetriol that is a derivative of filicinic acid. Isolated from the stems and leaves of Hypericum drummondii, it exhibits antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has the role of metabolite. It has the role of antibacterial agent. Its functional parent is filicinic acid.  It is also related to or classified as enol . It is also related to or classified as enone . It is also related to or classified as benzenetriol, methyl ketone, aromatic ketone.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\CCCC(=O)O)OO</smiles> is the (R)-enantiomer of 8-HPETE. It derives from an icosa-5,9,11,14-tetraenoic acid. It is a conjugate acid of an 8(R)-HPETE(1-). It is an enantiomer of an 8(S)-HPETE.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A galactosamine oligosaccharide consisting of three (1->6)-linked N-acetyl-beta-D-galactosamine units with two beta-D-glucuronosyl residues attached at the 3- and 3'-positions. It is also related to or classified as galactosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>[H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21)OP(O)(O)=O</smiles> is A steroid phosphate which is the 17-O-phospho derivative of estramustine. Its functional parent is estramustine. It is a conjugate acid of estramustine phosphate(2-).  It is also related to or classified as organochlorine compound . It is also related to or classified as carbamate ester, steroid phosphate.
The molecule <smiles>OC(=O)c1cccc(C(O)=O)c1O</smiles> is A hydroxybenzoic acid that is isophthalic acid in which the hydrogen at position 2 is substituted by a hydroxy group. Its functional parent is isophthalic acid.  It is also related to or classified as phenols . It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[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](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino hexasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl,  beta-D-galactosyl and N-acetyl-beta-D-glucosaminyl residues, linked (2->3), (1->4), (1->3) and (1->4), to the non-terminal N-acetyl-beta-D-glucosaminyl residue of which is also linked (1->3) an alpha-L-fucosyl residue. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>CC(C)=CCOc1cc(O)c(C(C)=O)c(O)c1CC1=C(O)C(C)(CC=C(C)C)C(O)=C(C(C)=O)C1=O</smiles> is A member of the class of resorcinols that is a derivative of filicinic acid. Isolated from the stems and leaves of Hypericum drummondii, it exhibits antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has the role of metabolite. It has the role of antibacterial agent. Its functional parent is filicinic acid.  It is also related to or classified as enol .  It is also related to or classified as enone . It is also related to or classified as resorcinols, aromatic ether, methyl ketone, aromatic ketone.
The molecule <smiles>C[C@H]1CC[C@@H]([C@@H]2[C@H]1CCC(=C2)CO)[C@@H](C)C(=O)O</smiles> is a sesquiterpenoid isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a sesquiterpenoid, a hydroxy monocarboxylic acid, a carbobicyclic compound and a member of octahydronaphthalenes.
The molecule <smiles>[119Sn]</smiles> is the stable isotope of tin with relative atomic mass 118.903311, 8.59 atom percent natural abundance and nuclear spin (1)/2. It is also related to or classified as tin atom .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCCCCO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(O)(=O)=O</smiles> is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with 16-hydroxypalmitic acid. Its functional parent is alpha,alpha-trehalose. It is also related to or classified as sulfoglycolipid, polyacyl alpha,alpha-trehalose derivative.
The molecule <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O)CO</smiles> is A trisaccharide consisting of a beta-D-galactopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. Its functional parent is beta-cellobiose. Its functional parent is beta-lactose. It is also related to or classified as trisaccharide.
The molecule <smiles>[H][C@]1(CCC(=O)N1C)c1cccnc1</smiles> is an N-alkylpyrrolidine that consists of N-methylpyrrolidinone bearing a pyridin-3-yl substituent at position C-5 (the 5S-enantiomer). It is an alkaloid commonly found in Nicotiana tabacum. It has the role of antidepressant. It has the role of biomarker. It has the role of plant metabolite. It has the role of human xenobiotic metabolite.    It is also related to or classified as pyrrolidin-2-ones . It is also related to or classified as pyridines, pyrrolidine alkaloid, N-alkylpyrrolidine.
The molecule <smiles>OC(=O)C\C(=C/C(O)=O)C(O)=O</smiles> is the trans-isomer of aconitic acid. It has the role of fundamental metabolite. It is a conjugate acid of trans-aconitate(3-). It is also related to or classified as aconitic acid .
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino pentasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and beta-D-galactosyl residues, linked (2->3), (1->4) and (1->3), to the N-acetyl-beta-D-glucosaminyl residue of which is also linked (1->3) an alpha-L-fucosyl residue. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>CC(C)=CCC1(C)C(O)=C(Cc2c(O)c3C=CC(C)(C)Oc3c(C(C)=O)c2O)C(=O)C(C(C)=O)=C1O</smiles> is A chromenol that is a derivative of filicinic acid and is isolated from the stems and leaves of Hypericum drummondii. It has been found to exhibit antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has the role of metabolite. It has the role of antibacterial agent. Its functional parent is filicinic acid. It is also related to or classified as enol .  It is also related to or classified as enone . It is also related to or classified as chromenol, methyl ketone, aromatic ketone.
The molecule <smiles>COC(=O)/C(=C/1\\NC2=CC=CC=C2S1)/C#N</smiles> is an alkyl cyanoacetate ester that is methyl cyanoacetate with a 1,3-benzothiazol-2(3H)-ylidene substituent at position 2. It has a role as a metabolite. It is a member of benzothiazoles, a nitrile and a methyl ester. It derives from a methyl cyanoacetate.
The molecule <smiles>[H][C@@]12C[C@@H](O)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> is A 3-oxo-Delta(4)-steroid that is progesterone in which the hydrogen at the 6beta-position is substituted by a hydroxy group.   It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 6beta-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])c1cccnc1</smiles> is A 3beta-sterol that is androsta-5,16-dien-3beta-ol substituted at position 17 by a 3-pyridyl group. Administered as the O-acetate, it is used for treatment of metastatic castrate-resistant prostate cancer. It has the role of antineoplastic agent. It has the role of EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid .  It is also related to or classified as 3beta-sterol . It is also related to or classified as pyridines.
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,10S)-12-[(2R)-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>OCCC(CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> is A polyphenol that is 9,10-anthraquinone substituted at positions 1, 3, 6 and 8 by hydroxy groups and at position 2 by a 1,4-dihydroxybutan-2-yl group. It has the role of Aspergillus metabolite. It is also related to or classified as polyphenol, tetrahydroxyanthraquinone.
The molecule <smiles>CC(C)=CCc1ccc(cc1O)-c1oc2c3CCC(C)(C)Oc3c3CCC(C)(C)Oc3c2c(=O)c1O</smiles> is an extended flavonoid that is flavonol with an additional hydroxy group at position 3', two 2,2-dimethyldihydropyrano rings fused to ring A across positions 5, 6 and 7, 8 respectively and a prenyl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has the role of metabolite. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is also related to or classified as flavonols . It is also related to or classified as organic heterotetracyclic compound, extended flavonoid.
The molecule <smiles>CSC(=O)C1=C2C(=CC=C1)N=NS2</smiles> is a benzothiadiazole that is the S-methyl thioester derivative of acibenzolar. A profungicide (by hydrolysis of the thioester group to give the corresponding carboxylic acid), it is used as a fungicide and plant activator on a variety of crops, including cotton, chili peppers, lettuce, onions, spinach, tobacco, and tomatoes. It has a role as a plant activator, an antifungal agrochemical and a profungicide. It is a benzothiadiazole and a thioester. It derives from an acibenzolar.