mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A disaccharide that is D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-mannopyranoside. It is also related to or classified as glycoside .
The molecule <smiles>C/1=CC(=NN\C1=N/N)C(=O)N</smiles> is hydracarbazine. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@]13CC[C@]([C@H](C3)C2(C)C)(C)O</smiles> is the 8S-epimer of cedrol. It has a role as a plant metabolite. It is a cedrane sesquiterpenoid and a tertiary alcohol.
The molecule <smiles>COc1cc2oc(cc(=O)c2c(O)c1O)-c1ccc(O)c(O)c1</smiles> is A tetrahydroxy-monohydroxy-flavone, with the four hydroxy groups at C-3',-4',-5 and 6, and the methoxy group at C-7.  It has been isolated from a number of plant species, including Eremosparton songoricum, Rabdosia japonica and Ruellia tuberosa. It has the role of metabolite. It has the role of EC 1.17.3.2 (xanthine oxidase) inhibitor. It is also related to or classified as monomethoxyflavone . It is also related to or classified as tetrahydroxyflavone .
The molecule <smiles>C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)/C(=N\\O)/C3=CC=C(C=C3)OCC[C@@H](C(=O)O)N</smiles> is a nocardicin in which the beta-lactam moiety is substituted at position 1 by a carboxy(4-hydroxyphenyl)methyl group and at position 3 by a [(2Z)-2-(hydroxyimino)-2-(4-hydroxyphenyl)acetyl]nitrilo group in which the phenolic hydroxy group is substituted by a (3S)-3-amino-3-carboxypropyl group. It is a dicarboxylic acid, a non-proteinogenic L-alpha-amino acid, a member of phenols, an aromatic ether and a nocardicin. It derives from a L-homoserine and a D-4-hydroxyphenylglycine. It is a tautomer of an isonocardicin A zwitterion.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(CCC(O)(C)C)C(O)=C3C(OC(=C(O)C3=O)C4=CC=C(O)C=C4)=C2)CO</smiles> is Phellatin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=C(C=C(C(=C1O)O)Br)C(=O)O</smiles> is a dihydroxybenzoic acid that is 4,5-dihydroxybenzoic acid carrying an additional bromo substituent at position 3. It has a role as an algal metabolite and a marine xenobiotic metabolite. It is a member of bromobenzenes and a dihydroxybenzoic acid. It derives from a benzoic acid. It is a conjugate acid of a 3-bromo-4,5-dihydroxybenzoate.
The molecule <smiles>C(C(C(CCCCCCCCC)O)O)(=O)O</smiles> is A dihydroxy monocarboxylic acid that is dodecanoic acid (lauric acid) in which a hydrogen at position 2 and a hydrogen at position 3 have each been replaced by a hydroxy group. It is a conjugate acid of 2,3-dihydroxydodecanoate.  It is also related to or classified as medium-chain fatty acid . It is also related to or classified as dihydroxy monocarboxylic acid.
The molecule <smiles>C1C[C@]2(CC[C@@]1(CC(NCC([NH3+])(C)C)=O)[H])OC3(OO2)C4CC5CC3CC(C5)C4</smiles> is A primary ammonium ion that is the conjugate acid of arterolane, resulting from the protonation of the primary amino group. Major species at pH 7.3. It is a conjugate acid of arterolane. It is also related to or classified as primary ammonium ion .
The molecule <smiles>CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl</smiles> is a monocarboxylic acid amide obtained by formal condensation between the carboxy group of 3,4-dichlorophenylacetic acid and the secondary amino group of (1R,2R)-N-methyl-2-(pyrrolidin-1-yl)cyclohexanamine It has a role as a kappa-opioid receptor agonist, a diuretic, an analgesic, an antitussive and a calcium channel blocker. It is a N-alkylpyrrolidine, a monocarboxylic acid amide and a dichlorobenzene.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide derivative that is alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the GlcNAc residue at the reducing end carries an alpha-L-Fuc residue via a (1->3) linkage. It is also related to or classified as alpha-L-Fucp-(1->3)-[alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide, amino sugar, amino pentasaccharide.
The molecule <smiles>C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)N(C)C</smiles> is a semi-synthetic macrolide antibiotic obtained by acetylation of the three free hydroxy groups of oleandomycin. Troleandomycin is only found in individuals that have taken the drug. It has a role as an EC 1.14.13.97 (taurochenodeoxycholate 6alpha-hydroxylase) inhibitor and a xenobiotic. It is a macrolide antibiotic, a polyketide, a monosaccharide derivative, an epoxide, an acetate ester and a semisynthetic derivative. It derives from an oleandomycin.
The molecule <smiles>[31Si]</smiles> is the radioactive isotope of silicon with relative atomic mass 30.975363, half-life of 2.62 hours and nuclear spin (3)/2. It is also related to or classified as silicon atom .
The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=NC=CN=C4)[C@H](C)CO</smiles> is N-[[(4S,5S)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide. It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>OC(=O)CCCCCCC/C=C/C=C/C(OO)C/C=C\CC</smiles> is 13-Hpotre(R). It is also related to or classified as hydroperoxy polyunsaturated fatty acid . It is also related to or classified as octadecatrienoic acid.
The molecule <smiles>CCCCCC/C=C/CCCCCCCCCC(=O)[O-]</smiles> is a vaccenate(1-) having a trans- double bond. It has a role as a human metabolite. It is a vaccenate(1-) and an octadecenoate. It is a conjugate base of a trans-vaccenic acid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\[C@@H](CCCCCCC(=O)O)O</smiles> is a C18, straight-chain, hydroxy fatty acid composed of linoleic acid having an (R)-hydroxy group at the 8-position. It is a long-chain fatty acid, a straight-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a linoleic acid.
The molecule <smiles>C=1(C=C(C=CC1O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C=C/C(=O)O)O</smiles> is A hydroxycinnamic acid that is trans-caffeic acid in which the phenolic hydroxy group at position 4 has been converted into its beta-D-glucoside. Its functional parent is trans-caffeic acid. It is a conjugate acid of 4-O-beta-D-glucosyl-trans-caffeate. It is also related to or classified as beta-D-glucoside . It is also related to or classified as hydroxycinnamic acid, monosaccharide derivative.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> is N-[(5R,6R,9R)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1cc(cc(O)c1O)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is the 3'-O-methyl ether of tricetin. It has the role of antioxidant. It has the role of metabolite. Its functional parent is tricetin. It is a conjugate acid of 3'-O-methyltricetin(1-). It is also related to or classified as 3'-methoxyflavones . It is also related to or classified as monomethoxyflavone . It is also related to or classified as tetrahydroxyflavone .
The molecule <smiles>C1C[C@]2(CC[C@@]1(CC(NCC(N)(C)C)=O)[H])OC3(OO2)C4CC5CC3CC(C5)C4</smiles> is an oxaspiro compound that is dispiro[cyclohexane-1,3'-[1,2,4]trioxolane-5',2''-tricyclo[3.3.1.1(3,7)]decane] substituted by a 2-[(2-amino-2-methylpropyl)amino]-2-oxoethyl group at position 4s. Its maleic acid salt is used as an antimalarial drug in combination with piperaquine. It has the role of antimalarial. It has the role of antiplasmodial drug. It is also related to or classified as secondary carboxamide . It is also related to or classified as trioxolane, oxaspiro compound, primary amino compound, adamantanes.
The molecule <smiles>CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C</smiles> is a carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by 3-methoxy-2-methylbenzoyl, 3,5-dimethylbenzoyl, and tert-butyl groups respectively. It has a role as an environmental contaminant, a xenobiotic and an insecticide. It is a carbohydrazide and a monomethoxybenzene. It derives from a N'-benzoyl-N-(tert-butyl)benzohydrazide.
The molecule <smiles>O=C1NCCCCC1C(=O)C</smiles> is A member of the class of  caprolactams that is epsilon-caprolactam which carries an acetyl group at position 3. Its functional parent is epsilon-caprolactam. It is also related to or classified as caprolactams.
The molecule <smiles>C[C@H]1C[NH2+]CCCN1S(=O)(=O)C2=CC=CC3=C2C(=C[NH+]=C3)C</smiles> is a ammonium ion obtained by protonation of the secondary and quinoline nitrogens of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane. It is a conjugate acid of a (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane.
The molecule <smiles>CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1</smiles> is A carboxylic ester resulting from the formal condensation of (1-hydroxycyclopentyl)(phenyl)acetic acid with N,N-dimethylethanolamine. A tertiary amine antimuscarinic with actions similar to atropine, it is used as its hydrochloride salt to produce mydriasis (excessive dilation of the pupil) and cycloplegia (paralysis  of the ciliary muscle of the eye) for opthalmic diagnostic procedures. It acts more quickly than atropine and has a shorter duration of action. It has the role of diagnostic agent. It has the role of muscarinic antagonist. It has the role of parasympatholytic. It has the role of mydriatic agent. Its functional parent is N,N-dimethylethanolamine. Its functional parent is (1-hydroxycyclopentyl)phenylacetic acid. It is also related to or classified as tertiary alcohol . It is also related to or classified as carboxylic ester . It is also related to or classified as tertiary amino compound.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-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-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C</smiles> is A prednisolone compound having an alpha-chloro substituent at the 7-position and an alpha-methyl substituent at the 16-position. It has the role of anti-inflammatory drug. It has the role of antipruritic drug. Its functional parent is prednisolone. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone .    It is also related to or classified as 11beta-hydroxy steroid .  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 17alpha-hydroxy steroid, 21-hydroxy steroid, 20-oxo steroid, chlorinated steroid.
The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)OC[C@H]1C)C)OC)C</smiles> is 1-[(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]-3-phenylurea. 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-]</smiles> is a 3-oxo monocarboxylic acid anion. It has a role as a human metabolite. It derives from a propionate. It is a conjugate base of a 3-oxopropanoic acid.
The molecule <smiles>Oc1ccc(\C=C\C([O-])=O)cc1O</smiles> is the conjugate base of trans-caffeic acid; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3</smiles> is 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-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>CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O</smiles> is the (S)-(-) (more active) enantiomer of timolol. A beta-adrenergic antagonist, both the hemihydrate and the maleate salt are used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine. It has a role as an antiglaucoma drug, an antihypertensive agent, an anti-arrhythmia drug and a beta-adrenergic antagonist. It is an enantiomer of a (R)-timolol.
The molecule <smiles>[29Si]</smiles> is the stable isotope of silicon with relative atomic mass 28.9764947, 4.683 atom percent natural abundancy, and nuclear spin (1)/2. It is also related to or classified as silicon atom .
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC/C=C/C(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is trans-2-icosenoic acid in which the pro-R hydrogen at position 19 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-icosenoic acid.
The molecule <smiles>[Br-].CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1</smiles> is the organic bromide salt of benzododecinium. It is a cationic surfactant that has antispetic and disinfectant properties. It has the role of surfactant. It has the role of antiseptic drug. It has the role of disinfectant. It is also related to or classified as quaternary ammonium salt, organic bromide salt.
The molecule <smiles>CCC(C)CCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is pentadecanoic acid substituted by a methyl group at position 13. It has a role as a Caenorhabditis elegans metabolite and a mammalian metabolite. It is a long-chain fatty acid, a methyl-branched fatty acid and a saturated fatty acid.
The molecule <smiles>[H+].CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.[Cl-]</smiles> is the hydrochloride salt of chlorpromazine. It has a role as a phenothiazine antipsychotic drug and an anticoronaviral agent. It is a member of phenothiazines and a hydrochloride. It contains a chlorpromazine.
The molecule <smiles>C=1(C=C(C=C(C1O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)OC)/C=C/C(=O)O)OC</smiles> is A beta-D-glucoside resulting from the formal condensation of the phenolic hydroxy group of trans-sinapic acid with beta-D-gucopyranose. Its functional parent is trans-sinapic acid. It is a conjugate acid of 4-O-beta-D-glucosyl-trans-sinapate. It is also related to or classified as beta-D-glucoside . It is also related to or classified as dimethoxybenzene, methoxycinnamic acid, monosaccharide derivative.
The molecule <smiles>CCCOC1=CC=C(C=C1C1=NC2=C(N(CC)C=C2CCC)C(=O)N1)S(=O)(=O)N1CCN(CCO)CC1</smiles> is A member of the class of pyrrolopyrimidines that is 3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one having a 5-{[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl}-2-propoxyphenyl group at positon 2, ethyl group at position 5, and a propyl group at position 7. It is a phosphodiesterase type 5 inhibitor which is used for the treatment of erectile dysfunction. It has the role of vasodilator agent. It has the role of EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor. It is also related to or classified as primary alcohol . It is also related to or classified as sulfonamide . It is also related to or classified as aromatic ether, pyrrolopyrimidine, N-alkylpiperazine.
The molecule <smiles>C1CCC(CC1)NC(=O)N(CCCl)N=O</smiles> is an N-nitrosourea that is urea in which one of the nitrogens is substituted by a 2-chloroethyl group and by a nitroso group, while the other nitrogen is substituted by a cyclohexyl group. An alkylating antineoplastic agent, it is used in the treatment of brain tumours, lung cancer, malignant melanoma and other solid tumours. It has a role as an alkylating agent and an antineoplastic agent. It is a member of N-nitrosoureas and an organochlorine compound.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CCC3=C1C=C[C@@]1(C)[C@@]2([H])CC[C@]1(C)O</smiles> is A synthetic non-aromatisable androgen and anabolic steroid. It binds strongly to the androgen receptor and has therefore also been used as an affinity label for this receptor in the prostate and in prostatic tumors. It has the role of androgen. It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 3-oxo steroid . It is also related to or classified as anabolic androgenic steroid.
The molecule <smiles>CC1=C(C(NC(=O)N1CCCC(=O)O)C2=C(C=C(C=C2)Cl)Cl)C(=O)OCC3=CC=CC=C3</smiles> is 4-[6-(2,4-dichlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)[O-]</smiles> is a beta-bitter acid(1-) that is the conjugate base of lupulone, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a lupulone.
The molecule <smiles>[28Si]</smiles> is the stable isotope of silicon with relative atomic mass 27.9769265. The most abundant (92.23 atom percent) isotope of naturally occurring silicon. It is also related to or classified as silicon atom .
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3</smiles> is 2-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-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>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino tetrasaccharide consisting of N-acetyl-beta-D-glucosamine having two alpha-L-fucosyl residues at the 3- and 6-positions as well as an N-acetyl-beta-D-glucosaminyl residue at the 4-position. It has a role as a carbohydrate allergen. It is a glucosamine oligosaccharide and an amino tetrasaccharide. It derives from an alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc.
The molecule <smiles>CC(C)/C=N/OC</smiles> is an oxime O-ether that is 2-methylpropan-1-imine substituted by a methoxy group at the nitrogen atom. It derives from a 2-methylpropanal oxime.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1(=CNC2=C1C=CC=C2)CC(C(=O)[O-])=N</smiles> is A monocarboxylic acid anion  that is the conjugate base of 2-imino-3-(indol-3-yl)propanoic acid, obtained by deprotonation of the carboxy group. It has the role of bacterial metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>[H][C@@]1(CC)C[C@]1(NC(=O)[C@]1([H])C[C@]2([H])CN1C(=O)[C@@]([H])(NC(=O)OCC(C)(C)CCCCC1=C3CN(CC3=CC=C1)C(=O)O2)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1</smiles> is an azamacrocyclic compound that is a hepatitis C virus (HCV) NS3/4A protease inhibitor which is approved for the treatment of hepatitis C virus infections in Japan. It has the role of antiviral drug. It has the role of hepatitis C protease inhibitor.     It is also related to or classified as N-sulfonylcarboxamide . It is also related to or classified as carbamate ester, pyrrolidinecarboxamide, cyclopropanes, azamacrocycle.
The molecule <smiles>CC(=CCC1=CC2=C(C(=C1O)CC=C(C)C)O[C@@H](CC2=O)C3=CC4=C(C=C3)OC(C=C4)(C)C)C</smiles> is a monohydroxyflavanone that is flavanone substituted with a hydroxy group at position 7, prenyl groups at positions 6 and 8 and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 3' and 4'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor.
The molecule <smiles>[35S]</smiles> is the radioactive isotope of sulfur with relative atomic mass 34.9690322 and nuclear spin (3)/2. The longest-lived sulfur radionuclide with half-life of 87.5 days. It is also related to or classified as sulfur atom .
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3</smiles> is 1-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-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>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O</smiles> is dianion of dTDP-6-deoxy-beta-L-mannose arising from deprotonation of both free OH groups of the diphosphate. It is a conjugate base of a dTDP-beta-L-rhamnose.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C</smiles> is 4-(dimethylamino)-N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)C[C@@H](C(=O)NCCCC1=CN=C(N1)N)NC(=O)[C@@H]2[C@H](O2)C(=O)O</smiles> is a member of the class of guanidines isolated from the culture mycelium of the fungal strain Aphanoascus fulvescens and has been shown to exhibit inhibitory activity against cathepsin B and L. It has a role as a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor and a fungal metabolite. It is an epoxide, a member of guanidines, a monocarboxylic acid, a member of imidazoles and a dicarboxylic acid monoamide.
The molecule <smiles>Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is 5-iodotubercidin. Its functional parent is tubercidin. It is also related to or classified as organoiodine compound .
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO[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)O[C@]5(O[C@@]([C@@H]([C@H](C5)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(=O)O)O)O)NC(C)=O)O)NC(C)=O</smiles> is A branched amino pentasaccharide comprising alpha-N-acetylneuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and  N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3), (1->4) and (1->6), to the galactosamine residue of which is also linked (1->3) a beta-D-galactosyl residue. It is also related to or classified as acetamides, monocarboxylic acid, amino pentasaccharide.
The molecule <smiles>CN(C)C(CSS(=O)(=O)O)CSS(=O)(=O)[O-].[Na+]</smiles> is a organic sodium salt that is the monosodium salt of thiosultap. It has a role as an insecticide. It contains a thiosultap(1-).