mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O)CO)O)CO)O)O</smiles> is an amino disaccharide that is alpha-D-glactopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-alpha-D-galactopyranoside. It is a member of acetamides, an amino disaccharide and a galactosamine oligosaccharide. It derives from an alpha-D-galactose and a N-acetyl-alpha-D-galactosamine.
The molecule <smiles>OCc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> is A  hydroxy homoflavonoid that is 2-phenyl-4H-chromen-4-one substituted by hydroxy groups at positions 5, 7, 3' and 4' and a hydroxymethyl group at position 3. It is isolated from the whole plant of Ophioglossum pedunculosum. It has the role of plant metabolite. It is also related to or classified as hydroxy homoflavonoid.
The molecule <smiles>C=1C=CC(COC(N[C@H](C(NC(C(=O)CF)CCC(N(C)C)=O)=O)CC(C)C)=O)=CC1</smiles> is Benzyl N-[(2S)-1-[[6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-4-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>OCCCCCCCCC(O)=O</smiles> is an omega-hydroxy fatty acid that is nonanoic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group. Its functional parent is nonanoic acid. It is also related to or classified as omega-hydroxy-medium-chain fatty acid . It is also related to or classified as straight-chain fatty acid.
The molecule <smiles>CSCCCCCCCC/C=N/O</smiles> is an 8-(methylsulfanyl)nonanal oxime in which the oxime moiety has E configuration. It is a 9-(methylsulfanyl)nonanal oxime and an omega-(methylsulfanyl)-(E)-alkanal oxime.
The molecule <smiles>COC(CNC(N)=O)C[Hg]Cl</smiles> is urea in which one of the hydrogens is substituted by a 3-chloromercury-2-methoxyprop-1-yl group. It was formerly used as a diuretic, but more potent and less toxic drugs are now available. Its radiolabelled ((197)Hg, (203)Hg) forms were used in diagnostic aids in renal imaging and brain scans. It has the role of diagnostic agent. It has the role of diuretic. It is also related to or classified as organomercury compound, ureas.
The molecule <smiles>C[C@@H]1O[C@@H](Oc2cc(OC(C)=O)c3c(c2)oc(-c2ccc(OC(C)=O)c(OC(C)=O)c2)c(O[C@@H]2O[C@H](CC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c3=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O</smiles> is A quercetin O-glucoside that is the decaacetate ester derivative of  petiolaroside. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has the role of metabolite. It has the role of trypanocidal drug. It has the role of plant metabolite. Its functional parent is alpha-L-rhamnopyranose. Its functional parent is petiolaroside. It is also related to or classified as beta-D-glucoside . It is also related to or classified as acetate ester . It is also related to or classified as quercetin O-glucoside.
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)CNC</smiles> is 1-[(3R,9R,10R)-12-[(2R)-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]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O([C@H](COC(=O)CCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-])C(=O)CCCCCCCCO</smiles> is A 1-palmitoyl-2-acyl-sn-glycero-3-phosphocholine in which the 2-acyl group is specified as 9-hydroxynonanoyl. Its functional parent is 9-hydroxynonanoic acid. It is also related to or classified as 1-palmitoyl-2-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CCC[NH+]=C(N)N)[NH3+])C(=O)N2C[C@@H](C[C@H]2C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])O</smiles> is a peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of [Hyp(3)]-bradykinin; major species at pH 7.3. It has a role as a bradykinin receptor agonist and a human urinary metabolite. It is a conjugate acid of a [Hyp(3)]-bradykinin.
The molecule <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(C)=O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A quercetin O-glucoside that is the 2''-acetyl derivative of petiolaroside. Isolated from the aerial parts of   Delphinium staphisagria, it exhibits trypanocidal activity. It has the role of metabolite. It has the role of trypanocidal drug. It has the role of plant metabolite. Its functional parent is alpha-L-rhamnopyranose. Its functional parent is petiolaroside. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as acetate ester . It is also related to or classified as trihydroxyflavone, quercetin O-glucoside.
The molecule <smiles>OCCCCCCC(O)=O</smiles> is an omega-hydroxy fatty acid comprising heptanoic acid which is substituted by a hydroxy group at position 7. Its functional parent is heptanoic acid. It is also related to or classified as omega-hydroxy-medium-chain fatty acid . It is also related to or classified as straight-chain fatty acid.
The molecule <smiles>C[C@@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)OC(=O)C8=CC(=C(C(=C8)OC)OC)OC)OC(=O)C)O</smiles> is a steroid saponin that is 3,16,17-trihydroxycholest-5-en-22-one attached to a beta-D-glucopyranosyl residue at position 3 and a 2-O-acetyl-3-O-[2-O-(3,4,5-trimethoxybenzoyl)-beta-D-xylopyranosyl]-alpha-L-arabinopyranosyl residue at position 16 via a glycosidic linkage. Isolated from Ornithogalum thyrsoides, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a steroid saponin, a cholestanoid, a benzoate ester, an acetate ester and a 17-hydroxy steroid. It derives from a 3,4,5-trimethoxybenzoic acid.
The molecule <smiles>O=C1O[C@@H](CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4[C@H](O)CC3C2)OC)=O)C</smiles> is Hexaricin A. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>[O-]C(=O)c1ccc2ccccc2c1</smiles> is A naphthoate that is the conjugate base of 2-naphthoic acid. It has the role of xenobiotic metabolite. It is also related to or classified as naphthoate .
The molecule <smiles>CC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(C)=O)c3c(c2)oc(-c2ccc(OC(C)=O)cc2)c(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O</smiles> is A kaempferol O-glucoside that is the decaacetate ester derivative of paeonoside. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has the role of metabolite. It has the role of trypanocidal drug. It has the role of plant metabolite. Its functional parent is kaempferol 3,7-di-O-beta-D-glucoside. It is also related to or classified as beta-D-glucoside . It is also related to or classified as acetate ester . It is also related to or classified as kaempferol O-glucoside.
The molecule <smiles>N1([C@@H](CCC1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(N2[C@@H](CCC2)C(=O)[O-])=O)C(C)C)C([C@H](CC3=CC=C(C=C3)O)[NH3+])=O</smiles> is A peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of beta-casochemotide-1. It is the major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>O([C@H](COC(=O)CCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-])C(=O)CCCCCCO</smiles> is A 1-palmitoyl-2-acyl-sn-glycero-3-phosphocholine in which the 2-acyl group is specified as 7-hydroxyheptanoyl. Its functional parent is 7-hydroxyheptanoic acid. It is also related to or classified as 1-palmitoyl-2-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C1=CSC(=C1)CC(=O)O</smiles> is a thiophene compound having a carboxymethyl group at the 2-position. It has a role as an allergen. It is a member of thiophenes and a monocarboxylic acid. It derives from an acetic acid. It is a conjugate acid of a thien-2-ylacetate.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at both positions 1 and 2 are specified as hexadecanoyl (palmitoyl). It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. It is a conjugate acid of 1,2-dihexadecanoyl-sn-glycero-3-phospho-L-serine(1-). It is also related to or classified as 3-sn-phosphatidyl-L-serine .
The molecule <smiles>OC[C@H](O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[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 trisaccharide consisting of one D-glucose and two L-glycero-alpha-D-manno-heptopyranose residues (one at the reducing end), linked as shown. It is also related to or classified as trisaccharide.
The molecule <smiles>CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)cc1</smiles> is A kaempferol O-glucoside that is the 2''-acetyl derivative of kaempferol-3-O-beta-D-glucopyranosyl-7-O-beta-D-glucopyranoside (paeonoside). Isolated from Delphinium staphisagria, it exhibits trypanocidal activity. It has the role of metabolite. It has the role of trypanocidal drug. It has the role of plant metabolite. Its functional parent is kaempferol 3,7-di-O-beta-D-glucoside. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as acetate ester . It is also related to or classified as dihydroxyflavone, kaempferol O-glucoside.
The molecule <smiles>OCCCCC(O)=O</smiles> is an omega-hydroxy fatty acid consisting of pentanoic acid carrying a hydroxy group at C-5. Its functional parent is valeric acid. It is a conjugate acid of 5-hydroxypentanoate. It is also related to or classified as omega-hydroxy-short-chain fatty acid, 5-hydroxy monocarboxylic acid, straight-chain fatty acid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](O6)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O)O</smiles> is a heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3-IdoA(2-OSO3)-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3-GlcA-aManR (aManR = 2,5-anhydro-D-mannitol). It is a heparan sulfate octasaccharide, an amino octasaccharide and an oligosaccharide sulfate.
The molecule <smiles>NC(=N)NCCCCNC(N)=N</smiles> is A guanidine derivative consisting of butane having guanidino groups at the 1- and 4-positions. It is also related to or classified as guanidines.
The molecule <smiles>OC(CS)C(O)CS</smiles> is the threo-diastereomer of 1,4-dimercaptobutane-2,3-diol. It has the role of chelator. It has the role of reducing agent. It has the role of human metabolite.  It is also related to or classified as 1,4-dimercaptobutane-2,3-diol . It is also related to or classified as dithiol.
The molecule <smiles>CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3cc(OC(C)=O)cc(OC(C)=O)c3c2=O)-c2ccc(OC(C)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O</smiles> is A kaempferol O-glucoside that is the hepta acetate ester derivative of astragalin. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has the role of metabolite. It has the role of trypanocidal drug. It has the role of plant metabolite. Its functional parent is kaempferol 3-O-beta-D-glucoside. It is also related to or classified as beta-D-glucoside . It is also related to or classified as acetate ester . It is also related to or classified as monosaccharide derivative, kaempferol O-glucoside.
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCO)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is A 1-palmitoyl-2-acyl-sn-glycero-3-phosphocholine in which the 2-acyl group is specified as 5-hydroxypentanoyl. Its functional parent is 5-hydroxypentanoic acid. It is also related to or classified as 1-palmitoyl-2-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CC(=CCCC(=C)[C@H]1CC[C@@]2(CCCC(=C)[C@H]2C1)C)C</smiles> is a diterpenoid that is decahydronaphthalene substituted by a methyl group at position 4a, a methylidiene group at position 1 and a 6-methylhepta-1,5-dien-2-yl group at position 7 (the 4aS,7S,8aR-stereoisomer). It has been isolated from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid and a carbobicyclic compound.
The molecule <smiles>OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4OC5OC(CO)C(O)C(O)C5O)C(O)C1O</smiles> is A linear mannopentaose consisting of five D-mannose residues joined sequentially via two beta(1->2) and two alpha(1->2) linkages with alpha anomeric configuration at the reducing end. It is also related to or classified as mannopentaose.
The molecule <smiles>CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)cc1</smiles> is A  kaempferol O-glucoside that is the 2''-acetyl derivative of astragalin (kaempferol 3-O-glucoside). Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has the role of trypanocidal drug. It has the role of plant metabolite. Its functional parent is kaempferol 3-O-beta-D-glucoside. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as acetate ester . It is also related to or classified as trihydroxyflavone, monosaccharide derivative, kaempferol O-glucoside.
The molecule <smiles>OC(=O)c1cc(O)c2ccccc2c1O</smiles> is A naphthoic acid that is 2-naphthoic acid substituted by hydroxy groups at positions 1 and 4. It has the role of Escherichia coli metabolite. Its functional parent is 2-naphthoic acid. It is a conjugate acid of 1,4-dihydroxy-2-naphthoate.    It is also related to or classified as naphthohydroquinone . It is also related to or classified as naphthalenediols, naphthoic acid, dihydroxy monocarboxylic acid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COP(=O)(O)O)O)O)O)O</smiles> is a disaccharide phosphate corresponding to part of the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan. It has a role as an epitope. It is a disaccharide phosphate and a glycosylmannose derivative.
The molecule <smiles>CC(C)=CCC1(CC=C(C)C)C[C@@H](O)C=CC1=O</smiles> is comosone A. It has the role of metabolite. It is also related to or classified as enol ether . It is also related to or classified as enone .
The molecule <smiles>N1(C(C(=O)C=2C1=CC=C(I)C2)=O)CC=3C(=CC(=CC3)F)Cl</smiles> is 1-(2-Chloro-4-fluoro-benzyl)-5-iodo-1H-indole-2,3-dione. It has the role of anticoronaviral agent. It is also related to or classified as indoles.
The molecule <smiles>C(CC=O)C[NH3+]</smiles> is an ammonium ion that is the conjugate acid of 4-aminobutanal; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative, an organic cation and an omega-ammonioaldehyde. It is a conjugate acid of a 4-aminobutanal.
The molecule <smiles>N(C(CNC([C@@H]1[C@H](N1)C(OCC)=O)=O)=O)CC(OCC=2C=CC=CC2)=O</smiles> is Ethyl (2S,3S)-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyl]aziridine-2-carboxylate. It has the role of anticoronaviral agent. It is also related to or classified as oligopeptide .
The molecule <smiles>[H]C([H])=O</smiles> is an aldehyde resulting from the formal oxidation of methanol. It has the role of disinfectant. It has the role of carcinogenic agent. It has the role of allergen. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of EC 3.5.1.4 (amidase) inhibitor. It has the role of environmental contaminant. It is also related to or classified as aldehyde . It is also related to or classified as one-carbon compound.
The molecule <smiles>CC(C)(O)C(O)C(O)c1cc(O)c(cc1O)C(C)(C)C=C</smiles> is comosusol D. It has the role of metabolite. It is also related to or classified as hydroquinones .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A branched amino hexasaccharide consisting of four alpha-L-rhamnose residues (one at the reducing end) and two beta-D-N-acetylglucosamine residues linked as shown. It is also related to or classified as amino hexasaccharide.
The molecule <smiles>C(CCCCCCCC(=O)[O-])CCCCCCC=O</smiles> is an omega-oxo fatty acid anion that is the conjugate base of 16-oxohexadecanoic acid, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is an omega-oxo fatty acid anion, an aldehydic acid anion and a long-chain fatty acid anion. It is a conjugate base of a 16-oxohexadecanoic acid.
The molecule <smiles>NC(O)C(O)=O</smiles> is A hydroxy-amino acid that is glycine substituted by a hydroxy group at the alpha-position.   It is also related to or classified as hemiaminal . It is also related to or classified as glycine derivative, hydroxy-amino acid.
The molecule <smiles>CC(C)=CCc1cc(O)c(cc1O)C(C)(C)C=C</smiles> is comosusol C. It has the role of metabolite. It is also related to or classified as hydroquinones .
The molecule <smiles>OC[C@H]1OCC(=O)[C@@H](O)[C@@H]1O</smiles> is 1,5-anhydro-D-fructose.  It is also related to or classified as anhydrohexose . It is also related to or classified as 3-pyrones, triol, cyclic ether, cyclic ketone, organic heterocyclic compound.
The molecule <smiles>O.O.Nc1ccn(C[C@@H](CO)OCP(O)(O)=O)c(=O)n1</smiles> is the dihydrate of the anhydrous form of cidofovir. A nucleoside analogue, it is an injectable antiviral used for the treatment of cytomegalovirus (CMV) retinitis in AIDS patients. It has the role of antineoplastic agent. It has the role of antiviral drug. It is also related to or classified as hydrate.
The molecule <smiles>C[C@@H]1C2=C(C[C@H](O1)CC(=O)[O-])C(=O)C3=C(C2=O)C(=O)C(=CC3=O)C4=CC(=C5C(=C4O)C(=C6[C@H](O[C@@H](CC6=C5[O-])CC(=O)[O-])C)O)O</smiles> is a dicarboxylic acid anion obtained by deprotonation of the carboxy groups as well as the 10'-hydroxy group of actinorhodin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an actinorhodin.
The molecule <smiles>C([C@@H](N)O)(=O)O</smiles> is an alpha-hydroxyglycine that has S configuration. It is also related to or classified as alpha-hydroxyglycine .
The molecule <smiles>[H]C(C=C([H])c1ccc2cc(ccc2[n+]1CC)N(C)C)=Cc1ccc(cc1)N(C)C</smiles> is A cationic C3 cyanine-type compound with 4-(dimethylamino)phenyl and 6-(dimethylamino)-1-ethylquinolinium-2-yl groups at either end. It has the role of fluorochrome. It is also related to or classified as tertiary amine . It is also related to or classified as quinolinium ion.
The molecule <smiles>CC(C)(O)\C=C/c1cc(O)c(cc1O)C(C)(C)C=C</smiles> is comosusol B. It has the role of metabolite. It is also related to or classified as hydroquinones .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COCOC</smiles> is an acetal that is the dimethyl acetal derivative of formaldehyde. It is an acetal and a diether. It derives from a methanediol.
The molecule <smiles>CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(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(O)c2c(O)c3C</smiles> is A member of the class of rifamycins that exhibits antibiotic and antitubercular properties. It has the role of antitubercular agent. It has the role of antimicrobial agent. It has the role of bacterial metabolite. It is a conjugate acid of rifamycin SV(1-).    It is also related to or classified as acetate ester .  It is also related to or classified as lactam . It is also related to or classified as macrocycle . It is also related to or classified as polyphenol, rifamycins, organic heterotetracyclic compound, cyclic ketal.
The molecule <smiles>C12=CC=CC=C1C(=CN2)[C@@H](C)[C@]3(C([NH+]=C(O3)N)=O)[H]</smiles> is an organic cation obtained by protonation at position 3 in the oxazole ring of N-demethylindolmycin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of N-demethylindolmycin. It is also related to or classified as organic cation.
The molecule <smiles>CC(C)=CCc1cc(O)cc(c1O)\C=C/C(C)(C)O</smiles> is comosusol A. It has the role of metabolite. It is also related to or classified as hydroquinones .
The molecule <smiles>[NH4+].[NH4+].P(O)([O-])(O)=O.S(=O)([O-])(O)=O</smiles> is an inorganic sulfate salt obtained by reaction of sulfuric acid with one equivalent of ammonium phosphate. It has the role of fertilizer. It is also related to or classified as inorganic phosphate, inorganic sulfate salt, ammonium salt.
The molecule <smiles>CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl</smiles> is a ketone that is butan-2-one substituted by a 4-chlorophenoxy and a 1H-imidazol-1-yl group at position 1 and 2 methyl groups at position 3. It is a member of monochlorobenzenes, a member of imidazoles, an aromatic ether, a ketone and a hemiaminal ether.
The molecule <smiles>CC(C)=CCC1=CC(=O)C(=CC1=O)C(C)(C)C=C</smiles> is 2-(3-methylbut-2-enyl)-5-(2-methylbut-3-en-2-yl)cyclohexa-2,5-diene-1,4-dione. It has the role of metabolite. It is also related to or classified as prenylquinone.
The molecule <smiles>CC(=CCC1=C(C2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)OC)C</smiles> is a member of the class of coumestans that is coumestan substituted by hydroxy groups at positions 1 and 9, a methoxy group at position 3 and a prenyl group at position 2 respectively. It has a role as a plant metabolite and an antineoplastic agent. It is a member of coumestans, a polyphenol, a delta-lactone and an aromatic ether. It derives from a coumestan.
The molecule <smiles>N1(C(C(=O)C=2C1=CC=C(I)C2)=O)CC=3SC=4C=CC=CC4C3</smiles> is 1-(Benzothiophen-2-ylmethyl)-5-iodo-indoline-2,3-dione. It has the role of anticoronaviral agent. It is also related to or classified as indoles.
The molecule <smiles>[C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(=C(C3=O)/C=N/N4CCN(CC4)C)[O-])=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C</smiles> is major species at pH 7.3. Its functional parent is rifampicin zwitterion. It is also related to or classified as hydroxynaphthoquinone.
The molecule <smiles>CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2OC)[C@@H]1OC</smiles> is A disaccharide derivative consisting of 3-O-methyl-alpha-L-rhamnose having a 2,3-di-O-methyl-alpha-L-rhamnosyl residue attached at the 2-position. It is also related to or classified as disaccharide derivative.
The molecule <smiles>OC(=O)C(\O)=C\c1ccc(O)cc1</smiles> is A 2-hydroxy monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by a hydroxy group and a hydrogen at position 3 is substituted by a 4-hydroxyphenyl group. It has the role of mouse metabolite. Its functional parent is acrylic acid. It is also related to or classified as phenols . It is also related to or classified as 2-hydroxy monocarboxylic acid.