mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of arachidononic acid. Its functional parent is arachidonic acid. It is a conjugate acid of arachidonoyl-CoA(4-).  It is also related to or classified as arachidonoyl bioconjugate . It is also related to or classified as unsaturated fatty acyl-CoA.
The molecule <smiles>C1CN2C[C@@H](N=C2S1)c1ccccc1</smiles> is A 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole that has S configuration. It is used (generally as the monohydrochloride salt) to treat parasitic worm infections in pigs, sheep and cattle and was formerly used in humans as an adjuvant to chemotherapy for the treatment of various cancers. It is also widely used as an adulterant to coccaine. It has the role of antinematodal drug. It has the role of antirheumatic drug. It has the role of immunomodulator. It has the role of immunological adjuvant. It has the role of EC 3.1.3.1 (alkaline phosphatase) inhibitor. It is also related to or classified as 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole .
The molecule <smiles>ClC1=CC=C(C=C1)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1</smiles> is A triarylmethane in which the three aryl groups are 4-chlorophenyl. It is a micro-contaminant found in humans and marine environment. It has the role of persistent organic pollutant. It is also related to or classified as triarylmethane, monochlorobenzenes.
The molecule <smiles>[H][O+]([H])[Co-3]1234N5C6=C(C)C7=[N+]1C(=CC1=[N+]2C(=C(C)C2=[N+]3[C@@](C)([C@@]5([H])[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[n+]4c4cc(C)c(C)cc34)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O</smiles> is aquacob(III)alamin. It has the role of human metabolite. It is a conjugate acid of hydroxocobalamin. It is also related to or classified as R-cob(III)alamin . It is also related to or classified as cob(III)alamins.
The molecule <smiles>CC(C)NCC(O)c1ccc(O)c(O)c1</smiles> is A secondary amino compound that is noradrenaline in which one of the hydrogens attached to the nitrogen is replaced by an isopropyl group. A sympathomimetic acting almost exclusively on beta-adrenergic receptors, it is used (mainly as the hydrochloride salt) as a bronghodilator and heart stimulant for the management of a variety of cardiac disorders. It has the role of beta-adrenergic agonist. It has the role of bronchodilator agent. It has the role of sympathomimetic agent. It has the role of cardiotonic drug. It is also related to or classified as catechols . It is also related to or classified as secondary alcohol . It is also related to or classified as secondary amino compound.
The molecule <smiles>O=c1[nH]c(=O)[nH]c(=O)[nH]1</smiles> is the keto tautomer of cyanuric acid. It has the role of xenobiotic. It is also related to or classified as 1,3,5-triazinanes.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(=C2)C(O)=CC(=O)C3)C4=CC(O)=C(O)C=C4)COC(=[OH+])/C=C/C5=CC(O)=C(O)C=C5</smiles> is [3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene][(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl]oxidanium. It is also related to or classified as glycoside . It is also related to or classified as flavonoid .
The molecule <smiles>N[C@@H](CCC(O)=O)C(O)=O</smiles> is an optically active form of glutamic acid having L-configuration. It has the role of ferroptosis inducer. It has the role of neurotransmitter. It has the role of micronutrient. It has the role of nutraceutical. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of L-glutamate(1-). It is also related to or classified as glutamic acid .  It is also related to or classified as L-alpha-amino acid . It is also related to or classified as glutamine family amino acid, proteinogenic amino acid.
The molecule <smiles>[H]C(=O)Cc1ccc(O)c(O)c1</smiles> is A phenylacetaldehyde in which the 3 and 4 positions of the phenyl group are substituted by hydroxy groups. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite.  It is also related to or classified as catechols . It is also related to or classified as alpha-CH2-containing aldehyde . It is also related to or classified as phenylacetaldehydes.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)C(=O)\C=C\C3=C(OC)C4=C(OC(C=C4)(C)C)C=C3)C(O)=O</smiles> is 3,4,5-trihydroxy-6-{4-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-enoyl]phenoxy}oxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1[C@@H]([C@H](O)[C@@H](O)C1O)[C@@H](O)CO</smiles> is the furanose form of L-idose. It is also related to or classified as L-idose .
The molecule <smiles>Cc1cn2c(nc3n(cnc3c2=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[nH]1</smiles> is A nucleoside analogue having 6-methyl-3,5-dihydro-9H-imidazo[1,2-a]purin-9-one as the modified nucleobase. Its functional parent is guanosine. It is also related to or classified as nucleoside analogue.
The molecule <smiles>O([C@@H]1O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]1O)O)O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as beta-D-glucoside . It is also related to or classified as polyunsaturated fatty acid anion.
The molecule <smiles>C=12[C@@]3([C@H]4[NH+](CC3)C\C(\[C@@](C1C=O)(C4)[H])=C\C)C5=CC=CC=C5N2</smiles> is major microspecies at pH 7.3. It is also related to or classified as aldehyde . It is also related to or classified as ammonium ion derivative, organic heteropentacyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>CC12CC3CC(C)(C1)CC([NH3+])(C3)C2</smiles> is an organic cation that is the conjugate acid of memantine obtained by protonation of the primary amino function. It is a conjugate acid of memantine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(O[C@@H]1O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]1O)O)O)=O</smiles> is major species at pH 7.3. It is also related to or classified as beta-D-glucoside . It is also related to or classified as O-acyl carbohydrate.
The molecule <smiles>C[C@@H](O[C@H]1OCCN(Cc2nn(c(=O)[nH]2)P([O-])([O-])=O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F</smiles> is an organic phosphoramidate anion obtained by deprotonation of the two phosphoramide OH groups of fosaprepitant. It is also related to or classified as organic phosphoramidate anion.
The molecule <smiles>CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C[C@@H](O[C@H]1OCCN(Cc2nn(c(=O)[nH]2)P(O)(O)=O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F</smiles> is an organoammonium salt obtained by reaction of fosaprepitant with two equivalents of 1-deoxy-1-(methylamino)-D-glucitol. A substance P/neurokinin 1 (NK1) receptor antagonist. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. Aprepitant has little or no affinity for serotonin (5-HT3), dopamine, and corticosteroid receptors, the targets of existing therapies for chemotherapy-induced nausea and vomiting and postoperative nausea and vomiting. It has the role of prodrug. It has the role of antiemetic. It has the role of neurokinin-1 receptor antagonist. It is also related to or classified as organoammonium salt.
The molecule <smiles>C1[C@@H](C[C@@H](C[C@H]1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A 1,3,5-triphenylcyclohexane in which two phenyl groups are on the same side of the cyclohexane ring and the third phenyl group is on the opposite side. It is also related to or classified as 1,3,5-triphenylcyclohexane .
The molecule <smiles>[O-]C(=O)C1=CC=CC(=C1O)Cl</smiles> is 3-chlorosalicylate. Its functional parent is salicylate. It is also related to or classified as chlorobenzoate, monohydroxybenzoate.
The molecule <smiles>C[C@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl</smiles> is A 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine that is the (S)-enantiomer of crizotinib. It is also related to or classified as 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine .
The molecule <smiles>Nc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1</smiles> is an oxopurine that is guanine in which the hydrogen at position 8 is replaced by an oxo group and in which the nitrogens at positions 7 and 9 each bear a hydrogen. Its functional parent is guanine. It is also related to or classified as oxopurine.
The molecule <smiles>C1[C@@H](C[C@@H](C[C@@H]1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A 1,3,5-triphenylcyclohexane in which all three phenyl groups are on the same side of the cyclohexane ring. It is also related to or classified as 1,3,5-triphenylcyclohexane .
The molecule <smiles>[Na+].OS([O-])=O</smiles> is an inorganic sodium salt having hydrogensulfite as the counterion. It has the role of mutagen. It has the role of allergen. It has the role of reducing agent. It has the role of food antioxidant. It has the role of food colour retention agent. It is also related to or classified as inorganic sodium salt, sulfite salt.
The molecule <smiles>CC(Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl</smiles> is A pyrazolylpiperidine that consists of 4-(pyrazol-1-yl)piperidine carrying a 2-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-5-yl group at the 4-position of the pyrazole ring. It is also related to or classified as dichlorobenzene .  It is also related to or classified as organofluorine compound . It is also related to or classified as aromatic ether, aminopyridine, pyrazolylpiperidine.
The molecule <smiles>CN[C@H]1CN(C[C@@H]1OC)C1=NC2=C(C=C1)C(=O)C(=CN2C1=NC=CS1)C(O)=O</smiles> is A 1,8-naphthyridine derivative that is 1,8-naphthyridin-4(1H)-one substituted by 1,3-thiazol-2-yl, carboxy, and (3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl groups at positions 1, 3, and 7, respectively. It targets topoisomerase II and induces site-selective double-strand breaks in DNA, leading to apoptosis in cancer cells. It has the role of radiosensitizing agent. It has the role of topoisomerase II inhibitor. It has the role of intercalator. It has the role of antineoplastic agent. It has the role of apoptosis inducer.   It is also related to or classified as ether . It is also related to or classified as quinolone, monocarboxylic acid, pyrrolidines, 1,3-thiazoles, cyclic ketone, secondary amino compound, 1,8-naphthyridine derivative.
The molecule <smiles>OC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12</smiles> is 5-carboxyfluorescein. It has the role of fluorochrome. Its functional parent is fluorescein (lactone form). It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl</smiles> is A  3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine that has R configuration at the chiral centre. The active enantiomer, it acts as a kinase inhibitor and is used for the treatment of patients with locally advanced or metastatic non-small cell lung cancer (NSCLC). It has the role of antineoplastic agent. It has the role of biomarker. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is also related to or classified as 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine .
The molecule <smiles>COc1ccn(C)c(=O)c1C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>NCCCC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O</smiles> is A dipeptide formed from L-alpha-aspartyl and L-lysine residues. It has the role of metabolite. Its functional parent is L-aspartic acid. Its functional parent is L-lysine. It is also related to or classified as dipeptide .
The molecule <smiles>OC(=O)c1ccc2C(=O)OC3(c4ccc(O)cc4Oc4cc(O)ccc34)c2c1</smiles> is 6-carboxyfluorescein. Its functional parent is fluorescein (lactone form). It is also related to or classified as monocarboxylic acid.
The molecule <smiles>Nc1nc2n(cc(CN[C@H]3C=C[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A 7-deazaguanine ribonucleoside that is queuosine having a beta-D-galactosyl residue attached at position 5''. Its functional parent is queuosine. It is also related to or classified as beta-D-galactoside . It is also related to or classified as 7-deazaguanine ribonucleoside, monosaccharide derivative.
The molecule <smiles>[H]OP([O])[O-]</smiles> is hydroxidodioxidophosphate(.1-). It is also related to or classified as phosphite ion, inorganic radical anion, monovalent inorganic anion.
The molecule <smiles>O1NC(=NC(CC1)C(O)=O)N</smiles> is L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCNC(CC(N)=O)C(O)=O</smiles> is A dicarboxylic acid monoamide that is asparagine in which one of the hydrogens attached to the nitrogen of the alpha-amino group is replaced by an ethyl group. Its functional parent is asparagine. It is also related to or classified as asparagine derivative, dicarboxylic acid monoamide, secondary amino compound, non-proteinogenic alpha-amino acid.
The molecule <smiles>OC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O</smiles> is A member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl group is substituted by iodo, hydroxy and nitro groups at positions 3, 4 and 5 respectively. It has the role of antigen. It is a conjugate acid of (4-hydroxy-5-iodo-3-nitrophenyl)acetate.  It is also related to or classified as organoiodine compound . It is also related to or classified as phenylacetic acids, 2-nitrophenols.
The molecule <smiles>NC1=NC2=C(C(CN[C@H]3C=C[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1</smiles> is A 7-deazaguanine ribonucleoside that is queuosine having a alpha-D-mannosyl residue attached at position 4''. Its functional parent is queuosine. It is also related to or classified as alpha-D-mannoside . It is also related to or classified as 7-deazaguanine ribonucleoside.
The molecule <smiles>CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](COC(C)=O)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)O[C@H](CO)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O</smiles> is A branched heptasaccharide derivative consisting of a backbone of four alpha-D-mannose residues linked sequentially (1->3), with the residues at the non-reducing end and at the one proximal to the residue at the reducing end acetylated at O-6, and with a beta-D-glucuronosyl residue and two beta-D-xylosyl residues linked (1->2) to the main chain as shown in the diagram. One of a number of synthetic oligosaccharides used to create a synthetic strategy to Cryptococcus neoformans glucuronoxylomannan (GXM) capsular polysaccharide part structures. It is also related to or classified as heptasaccharide derivative.
The molecule <smiles>CCCCCCCCCC\C=C\CCCCCCCC([O-])=O</smiles> is an unsaturated fatty acid anion that is the conjugate base of gadelaidic acid, arising from deprotonation of the carboxy group.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as unsaturated fatty acid anion, icosanoid anion.
The molecule <smiles>[Ca++].[N-]=C=[N-]</smiles> is the calcium salt of cyanamide, formed when calcium carbide reacts with nitrogen. It has the role of fertilizer. It is also related to or classified as calcium salt.
The molecule <smiles>CC(=O)OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is A branched decasaccharide derivative consisting of a backbone of five alpha-D-mannose residues linked sequentially (1->3), with the middle residue carrying a beta-D-glucuronosyl residue via a (1->2) linkage. All of the remaining four mannose residues carry beta-D-xylosyl residues also linked (1->2), while three of the chain of five mannose residues are also acetylated at O-6 as depicted in the diagram. One of a number of synthetic oligosaccharides used to create a synthetic strategy to Cryptococcus neoformans glucuronoxylomannan (GXM) capsular polysaccharide part structures. It is also related to or classified as decasaccharide derivative.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12</smiles> is A C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl moiety (the 9S diastereoisomer). It has the role of metabolite. It has the role of laxative.  It is also related to or classified as phenols . It is also related to or classified as C-glycosyl compound, cyclic ketone, anthracenes.
The molecule <smiles>CC(C)=CC\C=C(\C)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid anion that is conjugate base of dainic acid A, arising from the deprotonation of the carboxy groups and protonation of the pyrrolidine nitrogen. Major species at pH 7.3. It is also related to or classified as dicarboxylic acid anion.
The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man having alpha-configuration at the reducing end anomeric centre. It is also related to or classified as alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp .
The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(O)C=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C=C(OC)C4)C</smiles> is Luteolin 7-methyl ether 4'-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC([O-])=O</smiles> is A (3R)-3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (3R)-3-hydroxytetradecanoic acid. The major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as (3R)-3-hydroxy fatty acid anion .
The molecule <smiles>CN1c2ccccc2C(C(=O)NCCC(O)=O)c2ccccc12</smiles> is A beta-alanine derivative obtained by formal condensation of the carboxy group of (10-methyl-9,10-dihydroacridin-9-yl)carboxylic acid with the amino group of beta-alanine. It has the role of hapten. It is also related to or classified as acridines, beta-alanine derivative.
The molecule <smiles>[O]I(=O)(=O)=O</smiles> is iodine tetraoxide. It is also related to or classified as inorganic radical, iodine oxide.
The molecule <smiles>CCCCCCCCCCC[C@H](O)CC(O)=O</smiles> is A C14, long-chain hydroxy fatty acid and enantiomer of the biologically active (R)-3-hydroxytetradecanoic acid. Its functional parent is tetradecanoic acid. It is a conjugate acid of (S)-3-hydroxytetradecanoate. It is also related to or classified as hydroxy fatty acid, 3-hydroxy monocarboxylic acid.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A cholestanoid that consists of cholesterol bearing an oxo substituent at position 7. It has the role of neuroprotective agent. Its functional parent is cholesterol. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 3beta-sterol . It is also related to or classified as 7-oxo steroid . It is also related to or classified as cholestanoid.
The molecule <smiles>[O]I(=O)=O</smiles> is iodine trioxide. It is also related to or classified as inorganic radical, iodine oxide.
The molecule <smiles>CC(C)=CC\C=C(\C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O</smiles> is an L-proline derivative that is L-proline substituted by a carboxymethyl group at position 3 and a (2E)-6-methylhepta-2,5-dien-2-yl group at position 4. It is produced by the red algal Chondria armata. It has the role of marine metabolite. It has the role of algal metabolite. It is a conjugate acid of dainate A(1-). It is also related to or classified as dicarboxylic acid, pyrrolidinecarboxylic acid, non-proteinogenic L-alpha-amino acid, L-proline derivative.
The molecule <smiles>CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)OP([O-])(=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (-)-bornyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>OP(O)(O)=S</smiles> is phosphorothioic O,O,O-acid. It is a conjugate acid of thiophosphate(2-). It is also related to or classified as phosphorothioic acid.
The molecule <smiles>Nc1c2CCCCc2nc2ccccc12</smiles> is A member of the class of acridines that is 1,2,3,4-tetrahydroacridine substituted by an amino group at position 9. It is used in the treatment of Alzheimer's disease. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as acridines, aromatic amine.
The molecule <smiles>[H][C@@]12CC[C@@](C)(O)[C@H](CC\C(C)=C\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C</smiles> is A diterpenyl phosphate in which the diterpenyl fragment is specified as copal-8-ol-15-yl. It is a conjugate acid of copal-8-ol diphosphate(3-). It is also related to or classified as labdane diterpenoid, diterpenyl phosphate.
The molecule <smiles>[Na+].Cl[Ru-3](Cl)(Cl)(Cl)([N+]1=CC2=C(N1)C=CC=C2)[N+]1=CC2=C(N1)C=CC=C2</smiles> is A ruthenium coordination entity that is the sodium salt of tetrachloro[bis(1H-indazole)]ruthenate(III). It is a anticancer drug in clinical development for the treatment of solid tumours. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as ruthenium coordination entity.
The molecule <smiles>CC[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3C(C)(C)CCC[C@]23C)C1</smiles> is A carbotricyclic compound that is tetradecahydrophenanthrenewhich is substituted by an ethyl group at position 7 and by methyl groups at positions 1, 1, 4a, and 7 (the 4aR,4bS,7S,8aS,10aS isomer). It is also related to or classified as diterpene . It is also related to or classified as terpenoid fundamental parent, carbotricyclic compound.
The molecule <smiles>[H][C@@]12CC[C@@](C)(O)[C@H](CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CCCC2(C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of copal-8-ol diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O=I(=O)([O-])([O-])[O-]</smiles> is (SPY-5)-pentaoxoiodate(3-). It is also related to or classified as pentaoxoiodate(3-) . It is also related to or classified as trivalent inorganic anion.
The molecule <smiles>Nc1ccccc1C([O-])=O</smiles> is an aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as aminobenzoate.