mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=CC(=C(N1C(C)C)C)C=C2C(=O)N(C(=O)S2)C(C)C(=O)OC</smiles> is 2-[5-[(2,5-dimethyl-1-propan-2-yl-3-pyrrolyl)methylidene]-2,4-dioxo-3-thiazolidinyl]propanoic acid methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O[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)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)NC(=O)C)O[C@@H]9[C@H](OC([C@@H]([C@H]9O)NC(=O)C)O)CO)CO)CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)CO)O)O</smiles> is an amino oligosaccharide that is a dodecasaccharide derivative consisting of a tetrasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues, all linked sequentially (1->4), to the beta-D-mannose residue of which are also linked beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl units via (1->6) and (1->3) linkages respectively. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=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</smiles> is a saturated fatty acyl-CoA(4-) obtaned by deprotonation of phosphate and diphosphate functions of tricosanoyl-CoA; major species at pH 7.3. It is a conjugate base of a tricosanoyl-CoA.
The molecule <smiles>CC(C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@@H]2CCCN2C(=O)[C@H](C)OC(=O)[C@@H]1C)C(C)C)[C@H](C)Cc1ccccc1</smiles> is Dolastatin 16. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>N[C@@H](CCO)C(O)=O</smiles> is the L-enantiomer of homoserine. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It has the role of algal metabolite. It is also related to or classified as homoserine .
The molecule <smiles>[H][C@@]12CCCC(=C)[C@@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCC(O)=O)C1=O</smiles> is Smenospongines B. It has the role of metabolite.  It is also related to or classified as monohydroxy-1,4-benzoquinones . It is also related to or classified as prenylquinone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having behenoyl (docosanoyl) as the acyl substituent. It has a role as a metabolite. It derives from a carnitine.
The molecule <smiles>[H+].C1CC2=C([C@@H](C3=CC=CC=C31)N4C=CN=C4)C(=CC(=C2)Cl)Cl</smiles> is an organic cation obtained by protonation of the imidazole group of (R)-eberconazole. It is a conjugate acid of a (R)-eberconazole. It is an enantiomer of a (S)-eberconazole(1+).
The molecule <smiles>S(O[C@@H]1[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1COS(O)(=O)=O)O)(O)(=O)=O</smiles> is an amino disaccharide consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-acetaido-2-deoxy-4,6-di-O-sulfo-beta-D-galactopyranose joined in sequence by a (1->3) glycosidic bond.   It is also related to or classified as enol . It is also related to or classified as acetamides, amino disaccharide, oligosaccharide sulfate, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C(CC(CC(=O)[O-])(C(=O)O)O)C(=O)[O-].[NH2-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[V].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe]</smiles> is a 7Fe-V-9S-X-homocitryl cluster, the structure of which is assumed to be analogous to the 7Fe-Mo-9S-X-homocitryl cluster. The identity of the X atom is not known, possibly carbon or oxygen. It has a role as a cofactor.
The molecule <smiles>CCC[NH2+][C@H]1CCc2[nH+]c(N)sc2C1</smiles> is an ammonium ion resulting from the protonation of two most basic nitrogens of pramipexole. It is a conjugate acid of pramipexole. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>OC(=O)C(O)=O.CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1</smiles> is an oxalate salt obtained by reaction of 5-nonyloxytryptamine with one equivalent of oxalic acid. 5-HT1B selective agonist, several times more potent than sumatriptan and inactive as a 5-HT1A agonist (Ki at 5-HT1B = 1 nM, selectivity over 5-HT1A > 300-fold). It has the role of serotonergic agonist. It is also related to or classified as oxalate salt.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#34. It derives from an oscr#34. It is a conjugate acid of an oscr#34-CoA(4-).
The molecule <smiles>CC1=CC(=C(C=C1)C(=O)O)C2=NC(C(=O)N2)(C)C(C)C</smiles> is a racemate comprising equimolar amounts of the R- and S- enantiomers of 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluic acid. It is the minor component of the herbicide imazamethabenz. It contains a 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-p-toluic acid and a 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-p-toluic acid.
The molecule <smiles>[H][C@@]12CCCC(=C)[C@@]1(C)CC[C@H](C)[C@@]2(C)Cc1c(O)c(O)cc2ncoc12</smiles> is Nakijinol B. It has the role of metabolite. It is also related to or classified as benzoxazole.
The molecule <smiles>CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC=C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C</smiles> is Veraguamide G. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(=O)N1CCCC1C(=O)O</smiles> is a N-acylpyrrolidine that is proline substituted by a propanoyl group at the nitrogen atom. It is a N-acylpyrrolidine, a pyrrolidinemonocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a proline.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O</smiles> is a 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as palmitoyl (hexadecanoyl) and linoleoyl respectively. It is a diacylglycerol 34:2 and a 1,3-diglyceride. It derives from a hexadecanoic acid and a linoleic acid.
The molecule <smiles>O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)C\C(\[C@](C5)([C@]3([C@@H](C1)O)[H])[H])=C\CO)[H])C=6C2=CC=CC6)[H]</smiles> is A monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from Strychnos icaja and Strychnos nux-vomica. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as secondary alcohol .    It is also related to or classified as delta-lactam . It is also related to or classified as tertiary amino compound, organic heterohexacyclic compound, monoterpenoid indole alkaloid, olefinic compound.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CC=NC=C5</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CCN(CC1)C1(CCCCC1)c1cc2ccccc2s1</smiles> is A tertiary amino compound that consists of cyclohexane having piperidin-1-yl and benzothiophen-2-yl groups attached at position 1. A potent dopamine re-uptake inhibitor with a behavioral profile different from that of phencyclidine (PCP) and similar to that of cocaine. It has the role of dopamine uptake inhibitor. It is also related to or classified as piperidines, 1-benzothiophenes, tertiary amino compound.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> is N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC/C(=C(\\C1=CC=CC=C1)/C2=CC=C(C=C2)OCC[N+](C)(C)[O-])/C3=CC=CC=C3</smiles> is a tertiary amine oxide resulting from the formal oxidation of the amino group of tamoxifen. It has a role as a metabolite and an anti-estrogen. It is an aromatic ether and a tertiary amine oxide. It derives from a tamoxifen. It derives from a hydride of a stilbene.
The molecule <smiles>CCCCC(=O)OC1=CC=CC=C1C(=O)O</smiles> is a valerate ester that is salicylic acid in which the phenolic hydrogen is replaced by a valeryl (pentanoyl) group. It has a role as a cyclooxygenase 1 inhibitor. It is a member of benzoic acids, a valerate ester and a member of salicylates. It derives from a salicylic acid.
The molecule <smiles>CC(=CCC1=CC(=C(C=C1O)O)C2=CC3=CC4=C(C=C3O2)OCO4)C</smiles> is an organic heterotricyclic compound that is 5,6-methylenedioxybenzofuran substituted by a 2,4-dihydroxy-5-prenylphenyl moiety at position 2. Isolated from the roots of Sophora flavescens, it exhibits cytotoxic activity against the KB epidermoid carcinoma cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of resorcinols, an organic heterotricyclic compound and an oxacycle.
The molecule <smiles>CC(C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C(C)C)N(C)C1=O</smiles> is Veraguamide F. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>O(C1=CC(CC=2N(C(=NC2CC3=CC=C(OC)C=C3)N)C)=CC(OC)=C1O)C</smiles> is Naamine G. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>O/C=C\O</smiles> is A diol that is ethene substituted at positions 1 and 2 by hydroxy groups (the Z-geoisomer). Its functional parent is ethene. It is also related to or classified as diol . It is also related to or classified as enol .
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> is 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCC1=CC(OC1=O)C)O)O</smiles> is an artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 15 and 16. It has a role as a mouse metabolite, a plant metabolite and a rat metabolite.
The molecule <smiles>CC1C(=O)C(=O)C(=C)O1</smiles> is an alpha-diketone that is the 3,4-diketo derivative of 2-methyl-5-methylenefuran. It is a member of furans and an alpha-diketone. It is a tautomer of a 4-hydroxy-5-methyl-2-methylenefuran-3-one.
The molecule <smiles>[H][C@@]12CCCC(=C)[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(OC)C1=O</smiles> is 5-epi-ilimaquinone. It has the role of metabolite.  It is also related to or classified as monohydroxy-1,4-benzoquinones . It is also related to or classified as prenylquinone.
The molecule <smiles>CC(O)=NO</smiles> is A carbohydroximic acid consisting of acetimidic acid having a hydroxy group attached to the imide nitrogen. Its functional parent is acetimidic acid. It is also related to or classified as carbohydroximic acid .
The molecule <smiles>OC(=O)\C=C/C(O)=O.C1CCN(CC1)C1(CCCCC1)c1cc2ccccc2s1</smiles> is A maleate salt obtained by reaction of 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine with one equivalent of maleic acid. A potent dopamine re-uptake inhibitor with a behavioral profile different from that of PCP and similar to that of cocaine. It has the role of dopamine uptake inhibitor. It is also related to or classified as maleate salt.
The molecule <smiles>COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O</smiles> is an anthocyanidin cation that is flavylium bearing five hydroxy substituents at positions 3, 3', 4', 5 and 7 as well as a methoxy substituent at position 5'. It has the role of plant metabolite. It is a conjugate acid of petunidin(1-). It is also related to or classified as 5-hydroxyanthocyanidin .
The molecule <smiles>C[C@@H](C1=CC=CC=C1)[NH3+]</smiles> is an ammonium ion resulting from the protonation of the amino group of (S)-1-phenylethanamine; major microspecies at pH 7.3. It is a conjugate acid of a (1S)-1-phenylethanamine. It is an enantiomer of a (1R)-1-phenylethanaminium.
The molecule <smiles>CC1=C(C2=C(C=C1)C3=CC(=C(C=C3C=C2)C(C)C)O)C</smiles> is a diterpenoid that is multicaulin in which the methoxy group at position 12 is replaced by a hydroxy group. A norabietane derivative, it is isolated from the roots of Salvia multicaulis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a member of phenols, a diterpenoid and a member of phenanthrenes.
The molecule <smiles>[H][C@@]12CCCC(=C)[C@@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(OC)C1=O</smiles> is Ilimaquinone. It has the role of metabolite.  It is also related to or classified as monohydroxy-1,4-benzoquinones . It is also related to or classified as prenylquinone.
The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H]([C@@H](C)CC)N(C)C1=O)[C@@H](C)CC</smiles> is Veraguamide E. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2</smiles> is pheniramine in which the hydrogen at position 4 of the phenyl substituent is substituted by bromine. A histamine H1 receptor antagonist, brompheniramine is used (commonly as its maleate salt) for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a member of pyridines and an organobromine compound.
The molecule <smiles>CCCCCC/C=C/CCOS(=O)(=O)O</smiles> is a sulfuric ester obtained by the formal condensation of (3E)-dec-3-en-1-ol with sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3E)-dec-3-en-1-yl sulfate.
The molecule <smiles>CC(=C)CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C</smiles> is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 2' and 4' and a lavandulyl group at position 8. Isolated from Physena madagascariensis, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones.
The molecule <smiles>C[N+](C)(C)CCOP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> is A phosphocholine that is the 4-nitrophenyl ester of choline phosphate. It has the role of epitope. It has the role of hapten. It is also related to or classified as phosphocholines.
The molecule <smiles>CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)C=CC2=CC=CC=C2Cl</smiles> is 3-(2-chlorophenyl)-N-[4-(dimethylsulfamoyl)phenyl]-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
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)CC(=O)C/C=C/CC(=O)[O-])O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of 3-oxo-5,6-dehydrosuberyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxo-5,6-dehydrosuberyl-CoA.
The molecule <smiles>[H][C@]1(O[C@H]1\C=C\[C@@H]1O[C@@]1([H])[C@H](O)C=C)[C@@H](C)O</smiles> is A polyketide obtained from the fungus Alternaria brassicicola and having a highly unusual structure of an 11-carbon chain containing two epoxides and six stereogenic centres.  It is an inhibitor of histone deacetylase (HDAC) both in vivo and in vitro and also exhibits anti-angiogenic activity. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of fungal metabolite. It is also related to or classified as polyketide .
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C(=O)C(=O)[O-])C(=O)N</smiles> is the conjugate base of 2-oxosuccinamic acid; major species at pH 7.3. It is a conjugate base of a 2-oxosuccinamic acid.
The molecule <smiles>C1=NC2=C(N1)C(=O)NC=N2</smiles> is a purine nucleobase that consists of purine bearing an oxo substituent at position 6. It has a role as a fundamental metabolite. It is an oxopurine, a purine nucleobase and a nucleobase analogue. It derives from an adenine.
The molecule <smiles>COc1cc(O)c2cc(oc2c1)-c1cc(OC)c(C)c(OC)c1C</smiles> is Stemofuran R. It has the role of metabolite. It is also related to or classified as benzofurans.
The molecule <smiles>CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C</smiles> is Veraguamide D. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)OC[C@H]1C)C)OC)C</smiles> is 1-(4-chlorophenyl)-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3</smiles> is 2-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)[N+](=O)[O-]</smiles> is a C-nitro compound that is m-xylene bearing three nitro substituents at positions 2, 4 and 6 as well as a tert-butyl group at position 5. It has a role as an explosive, a fragrance and a carcinogenic agent. It derives from a 1,3,5-trinitrobenzene and a m-xylene.
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H](C5)O)(C)C)C(=O)O)O)C)C)(C)C)O</smiles> is a pentacyclic triterpenoid that is olean-12-ene substituted by carboxy group at position 28 and hydroxy groups at positions 3, 16 and 21 (the 3beta,16alpha,21beta stereoisomer). It has a role as a metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane.
The molecule <smiles>O1[C@@H]([C@@H](N[C@H]2[C@@H](O)[C@H](O)[C@@H](O)C(=C2)CO)[C@H](O)[C@@H](O)[C@H]1OC)C</smiles> is Acarviosin. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>C[C@@H]1O[C@@H](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](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino tetrasaccharide consisting of beta-D-galactosyl and N-acetyl-beta-D-glucosaminyl residues linked glycosidically (1->4), to each residue of which is linked (1->3) an alpha-L-fucosyl residue. It is also related to or classified as glucosamine oligosaccharide, amino sugar, amino tetrasaccharide.
The molecule <smiles>CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1cc(C)cc(C)c1</smiles> is A tropane alkaloid that consists of tropine in which the hydrogen of the hydroxy function is substituted by a 3,5-dimethylbenzoyl group. It has the role of serotonergic antagonist. Its functional parent is tropine. It is also related to or classified as benzoate ester, tropane alkaloid.
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](OC([C@@H]2O)O)CO)O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O</smiles> is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-galactopyranose and D-galactopyranose residues joined in sequence by (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GalNAc-(1->3)-D-Gal and a beta-D-Galp-(1->3)-beta-D-GalpNAc.
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)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)O)O</smiles> is a branched amino tetrasaccharide consisting of the linear sequence beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to the galactose via an alpha-(2->3) linkage. Corresponds to the carbohydrate portion of ganglioside GM2. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
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)CC(CCC(=O)[O-])O)O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 3-hydroxyadipyl-CoA. It is a conjugate base of a 3-hydroxyadipyl-CoA.
The molecule <smiles>COc1cc(O)c(C)c(c1)-c1cc2c(O)c(C)c(OC)cc2o1</smiles> is Stemofuran Q. It has the role of metabolite. It is also related to or classified as benzofurans.
The molecule <smiles>CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C</smiles> is Veraguamide C. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>C[NH+]1[C@H]2C[C@@H](C[C@@H]1[C@@H](O)C2)OC(=O)C(CO)c1ccccc1</smiles> is conjugate acid of (6S)-6-hydroxyhyoscyamine arising from protonation of the bridging tertiary amino function. It is a conjugate acid of (6S)-6-hydroxyhyoscyamine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@H](CCC(=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 steroidal acyl-CoA(4-) resulting from the removal of all four protons from the phosphate groups of chenodeoxycholoyl-CoA. Major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3alpha-hydroxy bile acid CoA thioester(4-). It is a conjugate base of a chenodeoxycholoyl-CoA.
The molecule <smiles>C(C(C(C=N)O)O)O</smiles> is a triol consisting of 1-iminobutane with three hydroxy substituents placed at positions 2, 3 and 4. It is an aldimine and a triol. It derives from a hydride of a butane.
The molecule <smiles>C[C@H](C[C@H]([C@H]([C@H]([C@H](CN)O)O)O)O)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C</smiles> is a member of the class of hopanoids that is bacteriohopane-31,32,33,34-tetrol carrying an additional amino substituent at position 35. Isolated from Methylococcus capsulatus. It has a role as a bacterial metabolite. It is a hopanoid, a primary amino compound and a tetrol.