mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[Mc]</smiles> is A pnictogen atom with a symbol Mc and atomic number 115.  It is also related to or classified as pnictogen . It is also related to or classified as post-transition metal atom.
The molecule <smiles>C(CC(=O)O)C(C(=O)O)N</smiles> is an alpha-amino acid that is glutaric acid bearing a single amino substituent at position 2. It has a role as a fundamental metabolite. It is an alpha-amino acid and a polar amino acid. It contains a 2-carboxyethyl group. It is a conjugate acid of a glutamate(1-).
The molecule <smiles>[O-]S(=O)[O-]</smiles> is a sulfur oxoanion that is the conjugate base of hydrogen sulfite (H2SO3). It is a sulfur oxoanion, a sulfur oxide and a divalent inorganic anion. It is a conjugate base of a hydrogensulfite.
The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)OC)OC(=O)C)OC)OC)COC</smiles> is a diterpene alkaloid with formula C35H49NO9 that is isolated from several Aconitum species. It has a role as a plant metabolite, a human urinary metabolite and a xenobiotic. It is an acetate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a tertiary amino compound, a benzoate ester and an aromatic ether. It derives from a hydride of an aconitane.
The molecule <smiles>[Nh]</smiles> is A boron group element atom with a symbol Nh and atomic number 113. It is also related to or classified as post-transition metal atom, boron group element atom.
The molecule <smiles>CC1(CC2(CCC1C2)C)C</smiles> is a monoterpene that is bicyclo[2.2.1]heptane substituted by methy groups at positions 1, 3 and 3. It is a monoterpene, a terpenoid fundamental parent and a carbobicyclic compound.
The molecule <smiles>CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl</smiles> is a methyl ester resulting from the formal condensation of the carboxylic acid group of 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid with methanol. It is an aromatic ether, a dichlorobenzene, a diether and a methyl ester.
The molecule <smiles>CC(C)(CCC(=O)O)C(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is pentanedioic acid with two methyl groups substituted at position C-2. It has a role as a metabolite.
The molecule <smiles>CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12</smiles> is A 5'-deoxyribonucleoside consisting of inosine where the 5'-hydroxy group is substituted by a methylsulfanyl group. Its functional parent is inosine. It is also related to or classified as inosines, 5'-deoxyribonucleoside.
The molecule <smiles>O=C1NC=NC2=C1N=CN2C3OC(COP(=O)([O-])OC4C(O)C(O)C(OC4C[NH3+])OC5C(O)C(OC6OC(CO)C(O)C([NH3+])C6O)C(NC(=O)C(O)CC[NH3+])CC5[NH3+])C(O)C3O</smiles> is 4'-inosinylylamikacin(3+). Its functional parent is amikacin(4+). It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[Fl]</smiles> is A carbon group element atom with a symbol Fl and atomic number 114. It is also related to or classified as post-transition metal atom, carbon group element atom.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O)OC(=O)CCCCCCCCCCCCCCCO</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. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C</smiles> is a hydroxycalciol that is calciol in which the hydrogen at position 25 has been replaced by a hydroxy group. A prehormone resulting from the oxidation of calciol in the liver, it is further hydroxylated in the kidney to give calcitriol, the active form of vitamin D3. It has a role as a bone density conservation agent, a nutraceutical, a vitamin, a metabolite, a human metabolite and a mouse metabolite. It is a hydroxycalciol, a member of D3 vitamins and a diol.
The molecule <smiles>C([C@@H](C(=O)CO)O)OP(=O)(O)O</smiles> is a ketotetrose phosphate that is L-erythrulose carrying a phosphono substituent at position O-4. It has a role as a bacterial metabolite. It derives from a L-erythrulose. It is a conjugate acid of a L-erythrulose 4-phosphate(2-). It is an enantiomer of a D-erythrulose 4-phosphate.
The molecule <smiles>C1[C@@]2([C@@]([C@]3([C@@](C[C@H](C3)C)(C[C@@H]1C)[H])[H])([C@H](C)C[C@@]4([C@]2(C4(C)C)[H])[H])[H])[H]</smiles> is tigliane. It is also related to or classified as diterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>COC(=O)CCc1c(C)c2C=C3C(C=C)=C(C)C4=[N+]3[Mg--]35n2c1C=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C4)n32)=[N+]51</smiles> is the conjugate base of magnesium protoporphyrin 13-monomethyl ester, formed by deprotonation of the carboxyethyl group at C-17. It is the principal species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>C1=C2CC[N@+]3(CC4=C(C[C@]3(C2=C(C=5OCOC15)O)[H])C=CC(=C4OC)OC)C</smiles> is A quaternary ammonium ion that is (S)-cis-N-methylcanadine in which the hydrogen at position 14 is substituted by a hydroxy group. It is also related to or classified as (S)-1-hydroxy-N-methylcanadine .
The molecule <smiles>C1=CC=C(C=C1)[C@@H]2[C@](N=C(O2)C3=CC=C(C=C3)OCCCO)(CCS(=O)(=O)C4=CC=CC=C4)C(=O)NCC(CO)O</smiles> is (4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-(2,3-dihydroxypropyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-oxazole-4-carboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O</smiles> is a hydroxydocosapentaenoic acid that is (4Z,7Z,10Z,12E,16Z)-docosapentaenoic acid in which the hydroxy group is located at the 14S-position. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite. It is a hydroxydocosapentaenoic acid and a secondary allylic alcohol. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoate.
The molecule <smiles>CC[C@@H]1[C@H](/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)[NH+](C)C)O)C)C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)O)OC</smiles> is a mycinamicin cation that is the conjugate acid of mycinamicin III, obtained by protnation of the tertiary amino group.
The molecule <smiles>CCCC(C)C1(C(=O)NC(=O)NC1=O)CC</smiles> is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and sec-pentyl groups. It has a role as a GABAA receptor agonist.
The molecule <smiles>CC1CCC=C[C@@H]2C([C@H]3C(=O)N([C@H]4C3(O2)C=CCN(C4=O)C(C)(C)C)CCCO)C(=O)O1</smiles> is LSM-36626. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>B([C@H](CC(C)C)NC(=O)CNC(=O)C1=C(C=CC(=C1)Cl)Cl)(O)O</smiles> is a glycine derivative that is the amide obtained by formal condensation of the carboxy group of N-(2,5-dichlorobenzoyl)glycine with the amino group of [(1R)-1-amino-3-methylbutyl]boronic acid. The active metabolite of ixazomib citrate, it is used in combination therapy for treatment of multiple myeloma. It has a role as an apoptosis inducer, an orphan drug, a proteasome inhibitor, a drug metabolite and an antineoplastic agent. It is a member of benzamides, a dichlorobenzene, a glycine derivative and a member of boronic acids.
The molecule <smiles>C[C@H]([C@@H](C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)N)O</smiles> is an L-threonine derivative that is the ester obtained by formal condensation of the carboxy group of L-threonine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-threonine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>C[NH2+]C(CCC1=NC=C(N1)C[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]</smiles> is conjugate base of 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine where both carboxy groups are anionic and both the primary and secondary amino groups are protonated; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine.
The molecule <smiles>[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CCN(CC)CCOc1ccc(cc1)C(c1ccccc1)=C(Cl)c1ccccc1</smiles> is clomiphene citrate. It has the role of anti-estrogen. It is also related to or classified as citrate salt.
The molecule <smiles>[NH3+]CC([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of glycine. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C12=C(N=C(C([C@H](C)O)=O)CN1)C(NC(=N2)N)=O</smiles> is A sepiapterin with L configuration. It is also related to or classified as sepiapterin .
The molecule <smiles>C(CC(=O)O)C1C(=O)NC(=O)N1</smiles> is a imidazolidine-2,4-dione that is hydantoin substituted by a 2-carboxyethyl group at position 4. It has a role as a metabolite and a mouse metabolite. It is an imidazolidine-2,4-dione and a monocarboxylic acid. It derives from a hydantoin. It is a conjugate acid of a hydantoin-5-propionate.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)[NH3+])O)O)O</smiles> is conjugate acid of 1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside arising from protonation of the nitrogen. It is a conjugate acid of a 1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside.
The molecule <smiles>CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)[NH+](C)C)O)CC=O)C)\\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)O)O</smiles> is an organic cation that is the conjugate acid of demethylmacrocin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a demethylmacrocin.
The molecule <smiles>C=1[C@]2([C@]3([C@@]([C@H](OC(=O)CCCCCCCCCCCCC)[C@H]([C@@]2([C@]4([C@@](C(=O)C(=C4)C)(CC1CO)O)[H])O)C)(C3(C)C)OC(=O)C)[H])[H]</smiles> is A phorbol ester that is phorbol in which the hydroxy groups at the cyclopropane ring juction (position 13) and the adjacent carbon (position 12) have been converted into the corresponding acetate and myristate esters. It is a major active constituent of the seed oil of Croton tiglium. It has been used as a tumour promoting agent for skin carcinogenesis in rodents and is associated with increased cell proliferation of malignant cells. However its function is controversial since a decrease in cell proliferation has also been observed in several cancer cell types. It has the role of antineoplastic agent. It has the role of carcinogenic agent. It has the role of mitogen. It has the role of protein kinase C agonist. It has the role of apoptosis inducer. It has the role of reactive oxygen species generator. It has the role of plant metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as acetate ester . It is also related to or classified as diester . It is also related to or classified as tetradecanoate ester . It is also related to or classified as phorbol ester.
The molecule <smiles>NC1=C(F)C(=NC(C(=O)OCC#N)=C1Cl)C1=C(F)C2=C(C=CN2)C=C1</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of indolauxipyr with hydroxyacetonitrile. It is a herbicide developed by Corteva Agriscience. It has the role of herbicide. Its functional parent is indolauxipyr.  It is also related to or classified as nitrile . It is also related to or classified as carboxylic ester . It is also related to or classified as fluoroindole, aminopyridine, chloropyridine.
The molecule <smiles>C1CCN(CC1)C(=O)[C@@]2([C@@H](OC(=N2)C3=CC=C(C=C3)OCCCO)C4=CC=CC=C4N=[N+]=[N-])CCS(=O)(=O)C5=CC=CC=C5</smiles> is [(4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-oxazol-4-yl]-(1-piperidinyl)methanone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C</smiles> is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 1-methyl-1H-indazole-3-carboxylic acid with the primary amino group of (3-endo)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine. A selective 5-HT3 receptor antagonist, it is used (generally as the monohydrochloride salt) to manage nausea and vomiting caused by cancer chemotherapy and radiotherapy, and to prevent and treat postoperative nausea and vomiting. It has a role as a serotonergic antagonist and an antiemetic. It is a member of indazoles, a monocarboxylic acid amide and a tertiary amino compound.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O</smiles> is a (1->3)-beta-D-glucan consisting of five D-glucosyl residues linked in a linear sequence. It has a role as an epitope.
The molecule <smiles>C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N</smiles> is a pyridinemonocarboxylic acid that is pyridine-2-carboxylic acid which is substituted by a chloro group at positions 3,5 and 6, and by an amino group at position 4. It is a systemic herbicide used to control deeply rooted herbaceous weeds and woody plants in rights-of-way, forestry, range lands, pastures, and small grain crops. It has a role as a herbicide and a synthetic auxin. It is an aminopyridine, a pyridinemonocarboxylic acid, a chloropyridine and an organochlorine pesticide. It derives from a picolinic acid.
The molecule <smiles>O(C[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)O1)P(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=CN=C4N)O)(=O)O</smiles> is the 1''-phosphate derivative of ADP-alpha-D-ribose. It is a conjugate acid of ADP-alpha-D-ribose 1''-phosphate(4-). It is also related to or classified as ADP-alpha-D-ribose . It is also related to or classified as ribose monophosphate.
The molecule <smiles>NC(=[NH2+])NCCC[C@H]([NH3+])C(O)=O</smiles> is L-argininium(2+). It is a conjugate acid of L-argininium(1+). It is also related to or classified as argininium(2+) .
The molecule <smiles>C1(=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H])[2H]</smiles> is benzene-d6. It has the role of NMR solvent. It is also related to or classified as volatile organic compound, benzenes, aromatic annulene, deuterated compound.
The molecule <smiles>NC1=C(F)C(=NC(C(O)=O)=C1Cl)C1=C(F)C2=C(C=CN2)C=C1</smiles> is A fluoroindole that is indole substituted by a 4-amino-6-carboxy-5-chloro-3-fluoropyridin-2-yl group at position 6 and by a fluoro group at position 7. It is a herbicide developed by Corteva Agriscience and sold as the corresponding ester, indolauxipyr-cyanomethyl. It has the role of herbicide. It is also related to or classified as fluoroindole, pyridinemonocarboxylic acid, aminopyridine, chloropyridine.
The molecule <smiles>COC(=O)C1(CCCCC1)N2CC3=CCCC=C[C@H]3[C@@H]2[C@H](CC4=CC=CC=C4)O</smiles> is 1-[(3R,3aR)-3-[(1S)-1-hydroxy-2-phenylethyl]-3,3a,6,7-tetrahydro-1H-cyclohepta[c]pyrrol-2-yl]-1-cyclohexanecarboxylic acid methyl ester. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COC(=O)C1=C(C=CC2=C1C(=O)C3=C(C=CC=C3O2)O)O</smiles> is a member of the class of xanthones that is methyl 9H-xanthene-1-carboxylate substituted by hydroxy groups at positions 2 and 8 and an oxo group at position 9. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a member of xanthones, a polyphenol, an aromatic ether and a methyl ester.
The molecule <smiles>C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O</smiles> is the delta-lactam obtained by formal oxidation at the 2-position of sparteine. The major alkaloid from the seeds of Lupinus exaltatus, L. mexicanus and L. rotundiflorus, it is among the most important of the tetracyclic quinolizidine alkaloids. It is a quinolizidine alkaloid, a tertiary amine and a delta-lactam. It is a conjugate base of a lupanine(1+). It derives from a hydride of a sparteine.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is tetraanion of ADP-alpha-D-ribose 1''-phosphate arising from deprotonation of phosphate and diphosphate functions. Major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C(CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)(=O)O</smiles> is A monocarboxylic acid that is heptadecanoic acid in which one of the terminal methyl hydrogens is replaced by a 4-hydroxyphenyl group. It is a conjugate acid of 17-(4-hydroxyphenyl)heptadecanoate.  It is also related to or classified as phenols . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>COc1ccc(cc1)-c1cc(=O)c2c(O)cc(OC)cc2o1</smiles> is A dimethoxyflavone  that is the 7,4'-dimethyl ether derivative of apigenin. It has the role of plant metabolite. Its functional parent is apigenin. It is also related to or classified as dimethoxyflavone, monohydroxyflavone.
The molecule <smiles>C=1(OC(=C(C1C)C(=O)[O-])CCC([O-])=O)CCC</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)OP(=O)(O)O)O</smiles> is an amino trisaccharide consisting of a 3-deoxy-D-manno-oct-2-ulose residue and two glucosamine residues (one at the reducing end) in a linear sequence, with three phosphate groups attached. Isolated from the lipopolysaccharide obtained from Haemophilus influenzae.
The molecule <smiles>CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A carbohydrate-containing antibiotic produced by the actinomyces Streptomyces lincolnensis. It has the role of antimicrobial agent. It has the role of bacterial metabolite.     It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as carbohydrate-containing antibiotic, S-glycosyl compound, pyrrolidinecarboxamide, L-proline derivative.
The molecule <smiles>CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12</smiles> is A dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine which is substituted by chlorine at position 3 and in which the hydrogen attached to the nitrogen is replaced by a 3-(dimethylamino)propyl group. One of the more sedating tricyclic antidepressants, it is used as the hydrochloride salt for the treatment of depression as well as obsessive-compulsive disorder and phobias. It has the role of anticoronaviral agent. It has the role of antidepressant. It has the role of serotonergic drug. It has the role of serotonergic antagonist. It has the role of serotonin uptake inhibitor. It has the role of EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor. Its functional parent is imipramine. It is also related to or classified as dibenzoazepine .
The molecule <smiles>C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=[N+](C=N3)C(C)OC(=O)N(C)C4=C(C=CC=N4)COC(=O)CNC)(C5=C(C=CC(=C5)F)F)O.OS(=O)(=O)[O-]</smiles> is an azaheterocycle sulfate salt that is a prodrug for isavuconazole, an antifungal agent used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as a prodrug, an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an orphan drug. It is an azaheterocycle sulfate salt, a triazole antifungal drug and a conazole antifungal drug. It contains an isavuconazonium.
The molecule <smiles>C1=C(C=C(C=C1O)I)[N+](=O)[O-]</smiles> is phenol substituted with iodo and nitro groups at the 3 and 5 positions respectively. It is an organoiodine compound and a member of 3-nitrophenols.
The molecule <smiles>CCN(C[C@@H]1[C@H]([C@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)C3CC3</smiles> is N-ethyl-N-[[(2S,3R,4S)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]cyclopropanecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CC=NC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is 4-[4-[(1S,5R)-3-[oxo(pyridin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>CC[C@@](C)(O)[C@@H](O)C([O-])=O</smiles> is (2R,3R)-2,3-dihydroxy-3-methylpentanoate. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is valerate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>COC1=C(OC)C=C2C(CCN(C)CC3=C(CC2=O)C=CC(OC)=C3OC)=C1</smiles> is A dibenzazecine alkaloid that is 5,7,8,14-tetrahydrodibenzo[c,g]azecin-13(6H)-one substituted by a methyl group at position 6 and by methoxy groups at positions 3, 4, 10, and 11. It has the role of plant metabolite. It is also related to or classified as aromatic ether, dibenzazecine alkaloid, tertiary amino compound.
The molecule <smiles>C=1[C@@]2([C@@]([C@]3([C@@](C(=O)C(=C3)C)(CC1CO)O)[H])([C@H](C)[C@H]([C@@]4([C@]2(C4(C)C)[H])O)O)O)[H]</smiles> is A diterpenoid with the structure of tigliane hydroxylated at C-4, -9, -12(beta), -13 and -20, with an oxo group at C-3 and unsaturation at the 1- and 6-positions. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as enone .  It is also related to or classified as tertiary alcohol . It is also related to or classified as cyclic ketone, tetracyclic diterpenoid.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=NC4=O)N)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=NC7=C6N=C(NC7=O)N)COP(=O)(O)O[C@@H]8[C@H](O[C@H]([C@@H]8O)N9C=NC1=C(N=CN=C19)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)CO)OP(=O)(O)O)O</smiles> is an RNA fragment comprised of seven guanosine, five uridine, eight cytidine and four adenosine residues connected by 3'->5' phosphodiester linkages in the sequence G-U-U-U-G-G-C-G-A-C-G-U-C-C-C-A-C-A-U-G-A-G-C-C. It has a role as an epitope.