mingxuzhang/ChEBI-Augmented huggingface dataset:
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)CC3CC3</smiles> is N-[(5S,6S,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12CC[C@@H](O)N(C1=O)[C@@]([H])([C@H](C)O)C(=O)N(C)[C@@H](Cc1ccc(O)c(Br)c1)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCc1ccc(O)cc1)NC(=O)[C@H](O)CO)C(C)C)C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)N2</smiles> is A 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has the role of metabolite. It has the role of EC 3.4.21.1 (chymotrypsin) inhibitor. Its functional parent is D-glyceric acid. It is also related to or classified as cyclodepsipeptide . It is also related to or classified as organobromine compound . It is also related to or classified as macrocycle .
The molecule <smiles>C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@H]3C=O</smiles> is an indole alkaloid that is sarpagan in which the methyl group attached to position 16 has been oxidised to the corresponding aldehyde. It has the role of plant metabolite. It is also related to or classified as aldehyde . It is also related to or classified as organic heteropentacyclic compound, indole alkaloid.
The molecule <smiles>C1=CC(=C(C=C1CCC(=O)C2=C(C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O</smiles> is a member of the class of dihydrochalcones that is the 2-C-beta-D-glucopyranide of phloroglucinol and which is substituted at position 4 by a 3-(3,4-dihydroxyphenyl)propanoyl group. A metabolite of red bush, Aspalathus linearis (and present in the herbal tea made from the leaves), aspalathin exhibits significant hypoglycemic activity. It has a role as a hypoglycemic agent, an EC 1.17.3.2 (xanthine oxidase) inhibitor, an antioxidant and a plant metabolite. It is a C-glycosyl compound, a catechol, a member of dihydrochalcones, a polyphenol and a polyketide.
The molecule <smiles>CN1C(=O)C=C(S1)Cl</smiles> is a 1,2-thiazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom and a chlorine at C-5. It is a powerful biocide and preservative and is the major active ingredient in the commercial product Kathon(TM). It has a role as an antimicrobial agent, a xenobiotic and an environmental contaminant. It is a member of 1,2-thiazoles and an organochlorine compound. It derives from a methylisothiazolinone.
The molecule <smiles>C12=C(C(C=3[C@@]4([C@](O[C@@H](C3C1=O)C)(CC(O4)=O)[H])[H])=O)C=CC(=C2O)[C@@]5(O[C@@H]([C@H]([C@@H](C5)N(C)C)O)C)[H]</smiles> is Medermycin.  It is also related to or classified as benzoisochromanequinone . It is also related to or classified as p-quinones.
The molecule <smiles>CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(=O)([O-])O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an anionic phospholipid that is the conjugate base of beta-D-mannosyl C32-phosphomycoketide obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It derives from a phosphomycoketide C32(2-). It is a conjugate base of a beta-D-mannosyl C32-phosphomycoketide.
The molecule <smiles>C[C@@H](C1=CNC2=CC=CC=C21)C(=O)C(=O)[O-]</smiles> is the conjugate base of (S)-3-(indol-3-yl)-2-oxobutyric acid. It is a conjugate base of a (S)-3-(indol-3-yl)-2-oxobutyric acid. It is an enantiomer of a (R)-3-(indol-3-yl)-2-oxobutyrate.
The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)C3=C([C@H](O)C[C@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as pentacyclic triterpenoid, tetrol, cyclic terpene ketone.
The molecule <smiles>CC(N)CCC(N)C(O)=O</smiles> is 2,5-diaminohexanoic acid. Its functional parent is hexanoic acid. It is also related to or classified as non-proteinogenic alpha-amino acid.
The molecule <smiles>CCOC(=O)[C@]1(CCC=C[C@@H]1N(C)C)C2=CC=CC=C2</smiles> is an ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate that has R configuration at the carbon bearing the phenyl group and S configuration at the carbon bearing the dimethylamino group. It is the enantiomer of dextilidine; the opioid analgesic tilidine is the racemate comprising equimolar amounts of dextilidine and ent-dextilidine. It is an enantiomer of a dextilidine.
The molecule <smiles>O=C1N2[C@@H]([C@@H](O)C[C@H]2CC=CC=CC)[C@H]3[C@@H]1C=CC=C([C@H]4[C@H](O)[C@H](O)C=C[C@@H]4C=C3C)C</smiles> is Heronamide D. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, cyclic ketone.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(5S,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12CC[C@@H](O)N(C1=O)[C@@]([H])([C@H](C)O)C(=O)N(C)[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCc1ccc(O)cc1)NC(=O)[C@H](O)CO)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2</smiles> is A 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has the role of metabolite. Its functional parent is D-glyceric acid. It is also related to or classified as cyclodepsipeptide . It is also related to or classified as organochlorine compound . It is also related to or classified as macrocycle .
The molecule <smiles>C[C@@H]([C@H]([C@@H](C(=O)COP(=O)([O-])[O-])O)O)O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of L-rhamnulose 1-phosphate; major species at pH 7.3. It is a conjugate base of a L-rhamnulose 1-phosphate.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)([O-])[O-])O</smiles> is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-arachidonoyl-sn-glycero-3-phosphate. It is a conjugate acid of a 1-arachidonoyl-sn-glycerol 3-phosphate.
The molecule <smiles>CC(C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)CO</smiles> is an alkyl alcohol that is propan-1-ol substituted by a methyl group at position 2. It has a role as a Saccharomyces cerevisiae metabolite. It is a primary alcohol and an alkyl alcohol. It derives from a hydride of an isobutane.
The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CO</smiles> is A diterpenoid that is hexadec-2-en-1-ol substituted by methyl groups at positions 3, 7, 11 and 15. It has the role of schistosomicide drug. It has the role of plant metabolite. It has the role of algal metabolite. It is also related to or classified as diterpenoid . It is also related to or classified as long-chain primary fatty alcohol .
The molecule <smiles>CC(C)NC1=NC(=NC(=N1)SC)NC(C)C</smiles> is a diamino-1,3,5-triazine that is N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a methylsulfanediyl group at position 6. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a diamino-1,3,5-triazine and a methylthio-1,3,5-triazine.
The molecule <smiles>[H][C@@]12CCc3cc(C(C)C)c(O)cc3C[C@@]1(O)CCCC2(C)C</smiles> is A diterpenoid of icetexane type isolated from roots of Salvia lanigera and has been shown to exhibit antibacterial activity. It has the role of metabolite. It has the role of antibacterial agent. It is also related to or classified as diterpenoid . It is also related to or classified as tertiary alcohol . It is also related to or classified as phenols . It is also related to or classified as carbotricyclic compound.
The molecule <smiles>CN1CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3</smiles> is a carboxylic ester obtained by formal condensation of the carboxy group of diphenylacetic acid and the hydroxy group of 4-hydroxy-N-methylpiperidine. It has a role as a muscarinic antagonist. It is a carboxylic ester, a member of piperidines and a tertiary amino compound.
The molecule <smiles>CSCC[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CS)N</smiles> is a tripeptide composed of L-cysteine, L-methionine and L-glutamine joined in sequence by peptide linkages. It derives from a L-cysteine, a L-methionine and a L-glutamine.
The molecule <smiles>CC(C)[C@@H]1CC=C2[C@@]1(C)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>C1=CC(=C(C=C1[C@H]([C@@H](C(=O)O)N)O)O)O</smiles> is a serine derivative that is L-serine substituted at the beta-position by a 3,4-dihydroxyphenyl group. A prodrug for noradrenalone, it is used for treatment of neurogenic orthostatic hypotension It has a role as a prodrug, a vasoconstrictor agent and an antihypertensive agent. It is a catechol and a L-tyrosine derivative.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3</smiles> is N-[(5S,6R,9S)-8-benzoyl-5-methoxy-3,6,9-trimethyl-2-oxo-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>CC(C(O)=O)c1ccc(s1)C(=O)c1ccccc1</smiles> is an aromatic ketone that is thiophene substituted at C-2 by benzoyl and at C-4 by a 1-carboxyethyl group. It has the role of non-steroidal anti-inflammatory drug. It has the role of drug allergen. It is also related to or classified as monocarboxylic acid, thiophenes, aromatic ketone.
The molecule <smiles>[Na+].COc1ccc(cc1O)-c1c2c3cc(OC)c(OS([O-])(=O)=O)cc3oc(=O)c2n2ccc3cc(OC)c(OC)cc3c12</smiles> is an organic sodium salt of lamellarin alpha 20-hydrogen sulfate. It is isolated from  an unidentified ascidian (IIC-197) and exhibits inhibitory activity against HIV-1 integrase. It has the role of metabolite. It has the role of HIV-1 integrase inhibitor. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@H](CC/C=C(\\C)/CO)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C</smiles> is a tetracyclic triterpenoid that is 5alpha-lanosta-8,24-diene substituted by a hydroxy group at position 26 and oxo groups at positions 3 and 7. Isolated from the fruiting bodies of Ganoderma pfeifferi, it exhibits against herpes simplex virus. It has a role as a metabolite and an anti-HSV-1 agent. It is a tetracyclic triterpenoid, a diketone and a primary alcohol. It derives from a hydride of a lanostane.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoleoyl. It has a role as a mouse metabolite. It derives from a palmitoleic acid.
The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]1(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>CC(CCC1=CC=C(C=C1)O)NCC(C2=CC=C(C=C2)O)O</smiles> is a secondary amino compound that is 4-(2-amino-1-hydroxyethyl)phenol in which one of the hydrogens attacehd to the nitrogen is replaced by a 4-(p-hydroxyphenyl)butan-2-yl group. It is a polyphenol, a secondary amino compound, a member of benzyl alcohols and a secondary alcohol.
The molecule <smiles>OC[C@@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O</smiles> is the pyranose form of L-talose. It is also related to or classified as L-talose .
The molecule <smiles>[H][C@]12CC[C@@H](O)N(C1=O)[C@@]([H])([C@H](C)O)C(=O)N(C)[C@@H](Cc1ccc(O)c(Br)c1)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCc1ccc(O)cc1)NC(=O)[C@H](O)CO)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2</smiles> is A 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has the role of metabolite. It has the role of EC 3.4.21.1 (chymotrypsin) inhibitor. Its functional parent is D-glyceric acid. It is also related to or classified as cyclodepsipeptide . It is also related to or classified as organobromine compound . It is also related to or classified as macrocycle .
The molecule <smiles>COC1=C(O)C=CC(=C1)[C@H]1OC2=CC(O)=CC(O)=C2C(=O)[C@@H]1O</smiles> is A dihydroisorhamnetin that has 2R,3R-configuration. It has the role of plant metabolite. It is also related to or classified as dihydroisorhamnetin .
The molecule <smiles>C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O</smiles> is an N-acylneuraminic acid in which the acyl substituent on nitrogen is glycolyl and which has beta-configuration at the anomeric centre. It has a role as a mammalian metabolite and an antigen.
The molecule <smiles>C(CO)NCCO</smiles> is a member of the class of ethanolamines that is ethanolamine having a N-hydroxyethyl substituent. It has a role as a human xenobiotic metabolite. It derives from an ethanolamine.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=CC(=NC6=O)N)O</smiles> is a single-stranded DNA polynucleotide consisting of a repeating sequence of two thymidine residues and one deoxycytidine residue, with all residues connected by 3'->5' phosphodiester linkages.
The molecule <smiles>[H][C@]12CS[C@@H](CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])([O-])=O)N3C=NC4=C3N=CN=C4N)[C@@]1([H])NC(=O)N2</smiles> is tetraanion of biotinyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@H](C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C)OC(C)=O</smiles> is A pentacyclic triterpenoid that is rubiarbonol A in which the hydroxy group at position 7 is replaced by an acetyloxy group. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite. Its functional parent is rubiarbonol A.   It is also related to or classified as acetate ester . It is also related to or classified as pentacyclic triterpenoid, triol.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is the S-phytanoyl derivative of coenzyme A. Its functional parent is coenzyme A. Its functional parent is phytanic acid. It is a conjugate acid of phytanoyl-CoA(4-). It is also related to or classified as multi-methyl-branched fatty acyl-CoA.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](NC(=O)C[C@H](N)C(O)=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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine.   It is also related to or classified as glucosaminoglycan . It is also related to or classified as N(4)-glycosyl-L-asparagine, glucosamine oligosaccharide.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7R,8R)-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]-3-methoxybenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@@H](CC[C@H]3C(C)=CC[C@@H](C(C)=C)[C@]3(C)CCC(O)=O)C(=C)CC[C@@]2([H])C1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is A triterpene glycoside isolated from the fruit peels of Lansium domesticum and has been shown to exhibit inhibitory activity against leukotriene. It has the role of leukotriene antagonist. It has the role of plant metabolite.  It is also related to or classified as N-acetyl-D-glucosaminide . It is also related to or classified as monocarboxylic acid, triterpenoid saponin.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC</smiles> is a phosphatidylcholine 38:0 in which the acyl groups specified at positions 1 and 2 are tetracosanoyl and tetradecanoyl respectively. It is a phosphatidylcholine 38:0 and a tetradecanoate ester. It derives from a tetracosanoic acid.
The molecule <smiles>CC\\1(C2=C(C=CC(=C2)S(=O)(=O)[O-])N(/C1=C/C=C/C=C/C3=C4C=CC(=[N+](CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])C=C4OC(=C3)C(C)(C)C)CCCS(=O)(=O)[O-])CCCC(=O)O.[Na+].[Na+].[Na+]</smiles> is an organic trisodium salt having 2-(5-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-734(3-).
The molecule <smiles>CN1CCN2C(C1)c1ccccc1Cc1cccnc21</smiles> is mirtazapine. It has the role of oneirogen. It has the role of anxiolytic drug. It has the role of alpha-adrenergic antagonist. It has the role of H1-receptor antagonist. It has the role of histamine antagonist. It has the role of serotonergic antagonist. It is also related to or classified as benzazepine . It is also related to or classified as tetracyclic antidepressant.
The molecule <smiles>COc1cc2c(CCNC(C)=O)c[nH]c2cc1O</smiles> is A member of the class of  tryptamines  that is melatonin with a hydroxy group substituent at position 6. It has the role of metabolite. It has the role of mouse metabolite. Its functional parent is melatonin. It is also related to or classified as acetamides, tryptamines.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)[O-])O)O</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc. It is a monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS([O-])(=O)=O)CC(C=C)O</smiles> is A glucosinolate resulting from the removal of a proton from the oxime hydrogen sulfate moiety of xi-progoitrin. Its functional parent is gluconapin(1-). It is also related to or classified as hydroxy-alkenylglucosinolate.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCC4</smiles> is N-[(5S,6S,9S)-8-[cyclobutyl(oxo)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]-5-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]1(CC=C(C)C(=O)O1)[C@@H](C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)C=C(CCC(O)=O)C(C=C3)=C(C)C</smiles> is A terpene lactone isolated from the stems and roots of Kadsura lancilimba and has been shown to exhibit anti-HIV activity. It has the role of metabolite. It has the role of anti-HIV agent. It is also related to or classified as delta-lactone . It is also related to or classified as monocarboxylic acid, terpene lactone, tricyclic triterpenoid.
The molecule <smiles>C1C(=C(C(=O)O1)C2=CC(=CC(=C2)O)O)CC3=CC(=C(C=C3)O)O</smiles> is a butenolide that is furan-2(5H)-one substituted by a 3,5-dihydroxyphenyl group at position 3 and a 3,4-dihydroxybenzyl group at position 4. It has been isolated from Penicillium species. It has a role as a Penicillium metabolite. It is a butenolide and a polyphenol.
The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O</smiles> is a natural product found in Actinomadura roseola. It has a role as an antineoplastic agent and a bacterial metabolite. It is an anthracycline, a member of tetracenequinones, a member of p-quinones and an aminoglycoside antibiotic. It is a conjugate base of a daunorubicin(1+). It derives from a hydride of a tetracene.
The molecule <smiles>[H][C@@]12[C@@H](O)[C@@H](O)C3=C[C@](C)(CC[C@]3(O)[C@@]1(C)[C@H](O)CCC2(C)C)C=C</smiles> is Sphaeropsidin F. It has the role of metabolite. It is also related to or classified as tricyclic diterpenoid.
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</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3,8-dioxooct-5-enoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3,8-dioxooct-5-enoyl-CoA.
The molecule <smiles>NCCCC(N)C([O-])=O</smiles> is ornithinate. Its functional parent is valerate. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>OC(CCCC(O)=O)C(O)=O</smiles> is an adipic acid derivative having a 2-hydroxy substituent. Its functional parent is adipic acid. It is a conjugate acid of 2-hydroxyadipate(2-). It is also related to or classified as dicarboxylic fatty acid, 2-hydroxydicarboxylic acid.
The molecule <smiles>[H][C@@]12CC(=O)O[C@@]11C[C@]34CC[C@]5(C)C(=O)[C@@H](C)[C@@]6([H])[C@]5([H])[C@@](O3)(O[C@@]63C[C@H](C)C(=O)O3)C(O)=C4CC[C@@]1([H])[C@](C)(CO)O2</smiles> is A triterpenoid that is a nortriterpenoid isolated from Schisandra lancifolia and has been shown to exhibit anti-HIV activity. It has the role of metabolite. It has the role of anti-HIV agent. It is also related to or classified as diol . It is also related to or classified as enol . It is also related to or classified as triterpenoid .  It is also related to or classified as gamma-lactone . It is also related to or classified as cyclic ether, oxaspiro compound.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is 1-[(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]-3-(2-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.