mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[NH3+][C@@H](CS)C(=O)NCC([O-])=O</smiles> is the zwitterion of L-cysteinylglycine resulting from the transfer of a proton from the hydroxy group of glycine to the amino group of cysteine. Major microspecies at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>C1N(C(=O)N=C1[O-])/N=C/C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-].C1N(C(=O)N=C1[O-])/N=C/C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-].O.O.O.O.O.O.O.[Na+].[Na+]</smiles> is a hydrate which is the hemiheptahydrate of anhydrous dantrolene sodium. It has a role as a muscle relaxant. It contains a dantrolene sodium (anhydrous).
The molecule <smiles>OC(=O)c1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1</smiles> is an indolecarboxylic acid that is indole-5-carboxylic acid bearing an additional 4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl substituent at position 3. Selective, peripherally acting dopamine D2 receptor agonist. Modulates noradrenalin release and sympathetic activation. Displays antihypertensive properties in vivo. It has the role of antihypertensive agent. It has the role of platelet aggregation inhibitor. It has the role of dopamine agonist. It is also related to or classified as tetrahydropyridine, indolecarboxylic acid, tertiary amino compound.
The molecule <smiles>C1CCN[C@H](C1)C(=O)O</smiles> is the D-enantiomer of pipecolic acid. It has a role as a human metabolite. It is a conjugate base of a D-pipecolate. It is an enantiomer of a L-pipecolic acid.
The molecule <smiles>COc1cc(O)c2c(c1)oc(C)cc2=O</smiles> is A member of the class of  chromones that is chromone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a methyl group at position 2. It has been isolated from Pisonia aculeata. It has the role of plant metabolite. Its functional parent is chromone.  It is also related to or classified as phenols . It is also related to or classified as chromones, aromatic ether.
The molecule <smiles>C[C@H](CCCC(CO)COS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a steroid sulfate that is the sulfuric ester derivative of 5beta-cyprinol. It is a steroid sulfate, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 26-hydroxy steroid. It derives from a 5beta-cyprinol.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O</smiles> is a disaccharide consisting of beta-D-xylopyranose and D-glucopyranose joined in sequence by a (1->6) glycosidic bond. It is a glycoside and a glycosylglucose. It derives from a beta-D-xylose and a D-glucopyranose.
The molecule <smiles>CCCCC[C@H](/C=C/C=C\\CCCCCCCC(=O)[O-])OO</smiles> is a 13-HPODE(1-) that is the conjugate base of 13(R)-HPODE, obtained by deprotonation of the carboxylic acid function. Major microspecies at pH 7.3. It is a conjugate base of a (13R)-HPODE. It is an enantiomer of a 13(S)-HPODE(1-).
The molecule <smiles>CCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>Cl.OC(=O)c1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1</smiles> is A hydrochloride salt obtained by reaction of carmoxirole with one equivalent of hydrochloric acid. Selective, peripherally acting dopamine D2 receptor agonist. Modulates noradrenalin release and sympathetic activation. Displays antihypertensive properties in vivo. It has the role of antihypertensive agent. It has the role of platelet aggregation inhibitor. It has the role of dopamine agonist. It is also related to or classified as hydrochloride.
The molecule <smiles>C[C@@H]1CC(=O)C2=C1[C@H]([C@@]3(CC[C@]2(OO3)C)C(C)C)O</smiles> is a sesquiterpenoid that is 1,4,5,6,7,8-hexahydro-4,7-epidioxyazulen-3(2H)-one substituted by a hydroxy group at position 8, methyl groups at positions 1 and 4 and an isopropyl group at position 7 (the (1R,4R,7R,8R stereoisomer). Isolated from Nardostachys chinensis, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is an organic peroxide, a member of azulenes, an enone, a secondary alcohol and a sesquiterpenoid.
The molecule <smiles>COc1cc(\C=C\C(=O)NC[C@H](O)c2ccc(O)cc2)ccc1O</smiles> is A member of the class of cinnamamides that is an enamide obtained by the formal condensation of the amino group of  (R)-octopamine with the carboxy group of ferulic acid. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has the role of metabolite. It has the role of antitubercular agent. It has the role of plant metabolite. Its functional parent is trans-ferulic acid. Its functional parent is (R)-octopamine. It is also related to or classified as secondary carboxamide .   It is also related to or classified as phenols . It is also related to or classified as cinnamamides, monomethoxybenzene.
The molecule <smiles>O(C(=O)CCCCCCCCCCCC(=O)C)C</smiles> is Methyl 13-oxotetradecanoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C[C@H](C(C)C)[C@]1(CC[C@@]2(C3=C(CC[C@]2([C@@H]1C(=O)O)C)[C@]4(C[C@H]([C@@H](C([C@@H]4CC3)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C)C)C)C</smiles> is a triterpene glycoside with strong antifungal activity against Aspergillus fumigatus and Candida albicans. It is isolated from natural Chaetomium sp.no.217. It has a role as an antimicrobial agent, an antifungal agent and a Chaetomium metabolite. It is a triterpenoid saponin, a monocarboxylic acid, an acetate ester and a monosaccharide derivative. It derives from a beta-D-glucose.
The molecule <smiles>C(CCNCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)C[C@@H](C(=O)O)N</smiles> is a glyco-amino acid consisting of a D-fructosyl residue attached to the epsilon-amino group of L-lysine. It has a role as an Escherichia coli metabolite. It is a fructosamine and a glyco-amino acid. It is a conjugate base of a fructosyllysine(1+). It is a conjugate acid of a fructosyllysinate.
The molecule <smiles>CN1C=C(N=C1)CC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 1-methyl-4-imidazoleacetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 1-methyl-4-imidazoleacetic acid.
The molecule <smiles>CC(C)[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-valine; major species at pH 7.3. It is a tautomer of a L-valine.
The molecule <smiles>[H][C@]1(CC[NH2+]C[C@H]1COc1ccc2OCOc2c1)c1ccc(F)cc1</smiles> is an organic cation that is the conjugate acid of paroxetine, arising from protonation of the piperidine nitrogen. It is a conjugate acid of paroxetine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCCC=C)NC(=O)C)CO)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 glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-yl group. It derives from an oct-7-en-1-ol.
The molecule <smiles>COc1c2OCOc2cc2O[C@@H]([C@@H](O)C(=O)c12)c1ccccc1</smiles> is an extended flavonoid that consists of (2S)-flavanone substituted by a hydroxy group at position 3, a methoxy group at position 5 and a methylenedioxy group across positions 6 and 7. It has been isolated from Pisonia aculeata. It has the role of plant metabolite. It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as dihydroflavonols . It is also related to or classified as monomethoxyflavanone, extended flavonoid.
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)O)O</smiles> is a 1-(alk-1-enyl)-sn-glycero-3-phosphate in which the alkenyl group is specified as 1Z-octadecenyl. It is a conjugate acid of a 1-(1Z-octadecenyl)-sn-glycero-3-phosphate(2-).
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O</smiles> is a steroid glucosiduronic acid that is 16-epiestriol having a single beta-D-glucuronic acid residue attached at position 16. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 16beta-hydroxyestradiol. It is a conjugate acid of a 16-epiestriol 16-O-(beta-D-glucuronide)(1-).
The molecule <smiles>C1=CC=C2C(=C1)C=CC(=C2[O-])C(=O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 1-hydroxy-2-naphthoic acid. It has a role as a bacterial xenobiotic metabolite and a fungal xenobiotic metabolite. It derives from a 2-naphthoate. It is a conjugate base of a 1-hydroxy-2-naphthoic acid.
The molecule <smiles>Cc1nc2sccn2c(=O)c1CCN1CCC(CC1)=C(c1ccc(F)cc1)c1ccc(F)cc1</smiles> is A thiazolopyrimidine that is 5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one which is substituted at position 7 by a methyl group and at position 6 by a 2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl group. A potent and long-acting seratonin (5-hydroxytryptamine, 5-HT) antagonist of the subtype 5-HT2 (Ki = 0.39 nM), it is used in the treatment of a variety of disorders including anxiety, depression and schizophrenia. It has little sedative action. It has the role of antidepressant. It has the role of anxiolytic drug. It has the role of antipsychotic agent. It has the role of serotonergic antagonist. It has the role of dopaminergic antagonist. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor.  It is also related to or classified as organofluorine compound . It is also related to or classified as piperidines, thiazolopyrimidine.
The molecule <smiles>CNCC[C@@H](C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.Cl</smiles> is a hydrochloride obtained by reaction of (S)-fluoxetine with one equivalent of hydrochloric acid. It has a role as an antidepressant and a serotonin uptake inhibitor. It contains a (S)-fluoxetine(1+). It is an enantiomer of a (R)-fluoxetine hydrochloride.
The molecule <smiles>Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c1ccccc1O</smiles> is A trihydroxyflavanone that is demethoxymatteucinol with an additional hydroxy group at position 2'. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has the role of antitubercular agent. It has the role of plant metabolite. Its functional parent is matteucinol. It is also related to or classified as trihydroxyflavanone.
The molecule <smiles>O=C1OC(=O)C2=C1[C@@H](O)[C@@H](C(=C(C(=O)O)C[C@@H](C2)[C@@H](O)[C@H](O)CCCC)C(=O)O)[C@@H](O)CCCCCC</smiles> is Rubratoxin acid B. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CCOC(=O)/C(=C/C1=C(C=CC(=C1)N2C(=O)C3=C(C2=O)CCCC3)Cl)/Cl</smiles> is a carboxylic ester and organochlorine compound that is the ethyl ester of cinidon. It has a role as a herbicide. It is a member of isoindoles, a member of monochlorobenzenes and an ethyl ester.
The molecule <smiles>OC(=O)\C=C/C(O)=O.[H][C@]1(CCNC[C@H]1COc1ccc2OCOc2c1)c1ccc(F)cc1</smiles> is A maleate salt obtained by reaction of paroxetine with one equivalent of maleic acid. Highly potent and selective 5-HT uptake inhibitor that binds with high affinity to the serotonin transporter (Ki = 0.05 nM). Ki values are 1.1, 350 and 1100 nM for inhibition of [3H]-5-HT, [3H]-l-NA and [3H]-DA uptake respectively. Displays minimal affinity for alpha1-, alpha2- or beta-adrenoceptors, 5-HT2A, 5-HT1A, D2 or H1 receptors at concentrations below 1000 nM, however displays weak affinity for muscarinic ACh receptors (Ki = 42 nM). Antidepressant and anxiolytic in vivo. It has the role of antidepressant. It has the role of anxiolytic drug. It has the role of P450 inhibitor. It has the role of hepatotoxic agent. It has the role of serotonin uptake inhibitor. It is also related to or classified as maleate salt.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OCC(=O)COP(=O)(O)O</smiles> is a 1-acylglycerone 3-phosphate in which the acyl group is specified as arachidonoyl. It derives from an arachidonic acid. It is a conjugate acid of a 1-arachidonoylglycerone 3-phosphate(2-).
The molecule <smiles>Cc1c(O)c(C)c2occc(=O)c2c1O</smiles> is A member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and methyl groups at positions 6 and 8 respectively. It has been isolated from Pisonia aculeata. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is chromone. It is also related to or classified as chromones, resorcinols.
The molecule <smiles>B(=O)[O-].[Na+]</smiles> is an inorganic sodium salt having metaborate as the counterion. It is an inorganic sodium salt and a member of borate salts.
The molecule <smiles>CCCCCCCCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxymyristic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a 2-hydroxy fatty acid anion 14:0. It derives from a tetradecanoate. It is a conjugate base of a 2-hydroxymyristic acid.
The molecule <smiles>CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O</smiles> is A pyranoindolizinoquinoline that is pyrano[3',4':6,7]indolizino[1,2-b]quinoline which is substituted by oxo groups at positions 3 and 14, and by an ethyl group and a hydroxy group at position 4 (the S enantiomer). It has the role of antineoplastic agent. It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor. It has the role of genotoxin. It has the role of plant metabolite. It is also related to or classified as delta-lactone .  It is also related to or classified as tertiary alcohol . It is also related to or classified as quinoline alkaloid, pyranoindolizinoquinoline.
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)C4C(CCCC4O)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 2,6-dihydroxycyclohexane-1-carboxylic acid. It has a role as a mouse metabolite. It derives from a cyclohexane-1-carbonyl-CoA.
The molecule <smiles>C1CC[C@@]2([C@@H](CC[C@@H](CC)C)[C@H](CC[C@@]2([H])C1(C)C)C)C</smiles> is labdane. It is also related to or classified as diterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>CCCCCCCC/C=C\\C=C\\CC(=O)[O-]</smiles> is a long-chain unsaturated fatty acid anion that is the conjugate base of (3E,5Z)-tetradecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (3E,5Z)-tetradecadienoic acid.
The molecule <smiles>CCCCCCCCCCCCCC(=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 an acyl-CoA oxoanion that is the tetraanion of myristoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as saturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>C[C@@H]1NCCC2=C1C=C(O)C(O)=C2</smiles> is A 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol that has S-configuration. It has the role of human urinary metabolite. It is also related to or classified as 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol .
The molecule <smiles>[NH2+]1[C@@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC(=C(C=C3)OC)O</smiles> is major species at pH 7.3. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[O-]C(=O)C1=CC(=CC=C1O)C</smiles> is 5-methylsalicylate. Its functional parent is salicylate. It is also related to or classified as monohydroxybenzoate.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C=C\\C(=O)CCCC(=O)O)O</smiles> is an icosanoid that is (6E,8Z,11Z,13E)-icosatetraenoic acid substituted at positions 5 and 15 by oxo and hydroxy groups respectively. It has a role as a human xenobiotic metabolite. It is an icosanoid, a long-chain fatty acid, an oxo fatty acid, an enone, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid.
The molecule <smiles>OC(C(O)=O)c1ccc(O)c(O)c1</smiles> is A catechol that is the 3,4-dihydroxy derivative of mandelic acid; a metabolite of L-dopa. It has the role of antioxidant. It has the role of drug metabolite. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is mandelic acid. It is a conjugate acid of 3,4-dihydroxymandelate. It is also related to or classified as catechols . It is also related to or classified as 2-hydroxy monocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCC(=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 an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of lauroyl-CoA; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as saturated fatty acyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O.Cl</smiles> is a hydrochloride comprising equimolar amounts of moxifloxacin and hydrogen chloride. It has a role as an antibacterial drug. It contains a moxifloxacinium(1+).
The molecule <smiles>NC(=[NH2+])NCCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N(2)-succinyl-L-arginine, arising from deprotonation of the carboxy groups and protonation of the amino group; major species at pH 7.3. It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>O1[C@@H](O[C@@H]2[C@H](O)[C@@H](OC(O)[C@H]2O)C)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]1CO</smiles> is an aminotrisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and L-furopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. Its functional parent is N-acetyllactosamine. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>C[C@]12CC[C@H](C1)C([C@H]2O)(C)C</smiles> is a fenchane monoterpenoid that is bicyclo[2.2.1]heptane substituted by methyl groups at positions 1, 3 and 3 and a hydroxy group at position 2 (the 1S,2S,4R stereoisomer). It has a role as a plant metabolite and a volatile oil component. It is a fenchane monoterpenoid and a carbobicyclic compound.
The molecule <smiles>[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\CC\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2</smiles> is A polyene macrolide antibiotic; part of the nystatin complex produced by several Streptomyces species. It is an antifungal antibiotic used for the treatment of topical fungal infections caused by a broad spectrum of fungal pathogens comprising yeast-like and filamentous species. It is also related to or classified as nystatins.
The molecule <smiles>COC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(OC)=C(O)C=C1</smiles> is A dimethoxyflavone that is luteolin in which the hydroxy groups at positions 7 and 3' are replaced by methoxy groups. It has the role of antioxidant. It has the role of antibacterial agent. It has the role of anti-allergic agent. It has the role of melanin synthesis inhibitor. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is 4',5,7-trihydroxy-3'-methoxyflavone. It is also related to or classified as dimethoxyflavone, dihydroxyflavone.
The molecule <smiles>COC(=O)CSC1=NC=NC2=C1SC3=NC(=C4CCCCC4=C23)N5CCOCC5</smiles> is LSM-24412. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>Oc1ccc(cc1)-c1cn2c(OS([O-])(=O)=O)c(Cc3ccccc3)nc2c(Cc2ccccc2)n1</smiles> is an organosulfate oxoanion that is the conjugate base of Renilla luciferyl sulfate; major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion .
The molecule <smiles>CN(CCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Br)F)CC=C.C(=C/C(=O)O)\\C(=O)O</smiles> is a fumarate salt obtained by combining Ro 48-8071 with one molar equivalent of fumaric acid. An inhibitor of lanosterol synthase. It has a role as an EC 5.4.99.7 (lanosterol synthase) inhibitor and an antineoplastic agent. It contains a fumarate(1-) and a Ro 48-8071(1+).
The molecule <smiles>C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(=Cc5c(CCC([O-])=O)c(CC([O-])=O)c6C=C7[N+]8=C(C=C1N2[Co--]48n56)[C@@H](CCC([O-])=O)[C@]7(C)CC([O-])=O)C(CCC([O-])=O)=C3CC([O-])=O</smiles> is A cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of cobalt-sirohydrochlorin; major species at pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>CCCCCCCCCC(=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 an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of decanoyl-CoA. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as saturated fatty acyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>CCC=CC=CC=CC=CCCCCCCCC(O)=O</smiles> is an octadecatetraenoic acid containing a conjugated system of  double bonds at positions 9, 11, 13 and 15. It is also related to or classified as octadecatetraenoic acid.
The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)OC)C</smiles> is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3 and 5 and a methoxy group at position 6 (the 3beta,5alpha stereoisomer). It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is a 3beta-hydroxy steroid, an ergostanoid, a 5alpha-hydroxy steroid and an ether.
The molecule <smiles>CCCCCCCC(=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 an acyl-CoA(4-) that is the tetraanion of octanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as saturated fatty acyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H](N[C@H]3C#N)CO)F</smiles> is (2R,3S,4R)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4O[C@H]([C@@H](O)C(O)C4O)CO)C3)C5=CC(O)=C(O)C=C5)CO)[C@@H]6OC[C@@H](O)C(O)C6OC(=O)/C=C/C7=CC=C(O)C=C7</smiles> is Quercetin 3-(2'''-p-coumarylsambubioside)-7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.