mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O1[C@H](CSCCC(=O)O)[C@@H]2[C@H](O)[C@@H](O)[C@H]1O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@@H]([C@@H]([C@H]9O)O)O2)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(O)=O)CSCCC(=O)O</smiles> is an octasaccharide derivative that is gamma-cyclodextrin in which all eight primary hydroxy groups are replaced by 2-(carboxyethyl)sulfanyl groups. Used (as the octasodium salt) for reversal of neuromuscular blockade induced by rocuronium and vecuronium in adults undergoing surgery. It has the role of neuromuscular agent. Its functional parent is gamma-cyclodextrin. It is a conjugate acid of sugammadex(8-). It is also related to or classified as organic sulfide . It is also related to or classified as octasaccharide derivative.
The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)C[C@@H](CC(C)(C)O)O)[H])[H])C</smiles> is A hydroxycalciol that consists of vitamin D3 (calciol) bearing additional hydroxy substituents at positions 1, 23 and 25 (with 1alpha,23S-configuration). An intermediate in the degradation pathway of 1alpha,25-(OH)2D3. It has the role of human metabolite. Its functional parent is calciol.  It is also related to or classified as hydroxycalciol . It is also related to or classified as tetrol, D3 vitamins, hydroxy seco-steroid.
The molecule <smiles>OC1=C2N[C@@H]([C@]3(N(C=C(/C=C/C)C3)C(=O)C2=CC(=C1C)O[C@H]4[C@@H]([C@]([C@H]([C@@H](O4)C)NC)(C)O)O)[H])O</smiles> is an aminoglycoside antibiotic produced by Streptosporangium sibiricum that also exhibits antitumour properties. It has the role of antineoplastic agent. It has the role of bacterial metabolite.   It is also related to or classified as phenols . It is also related to or classified as hemiaminal . It is also related to or classified as pyrrolobenzodiazepine, aminoglycoside antibiotic.
The molecule <smiles>C/1(/C(/CC(C\C1=C/C2=CN=CC=C2)CC)=C/C3=CN=CC=C3)=O</smiles> is A cyclic ketone that is 4-ethylcyclohexanone which is substituted by pyridin-3-ylmethylene groups at positions 2 and 6. It is a potent small molecule stimulator of steroid receptor coactivators (SRCs). MCB-613 increases SRCs' interactions with other coactivators and markedly induces ER stress coupled to the generation of reactive oxygen species. Since cancer cells overexpress SRCs and rely on them for growth, MCB-613 can be used to selectively induce excessive stress in cancer cells. It has the role of antineoplastic agent. It has the role of steroid receptor coactivator stimulator.   It is also related to or classified as enone . It is also related to or classified as pyridines, cyclic ketone.
The molecule <smiles>C(/C=C\C=C\[C@H](CCCCCO)O)=C\C=C\[C@H]([C@H](CCCC(=O)O)O)O</smiles> is A member of the class of lipoxins that is lipoxin A4 carrying an additional hydroxy substituent at position 20. It has the role of human xenobiotic metabolite. Its functional parent is lipoxin A4. It is a conjugate acid of 20-hydroxylipoxin A4(1-).  It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as hydroxy polyunsaturated fatty acid, lipoxin.
The molecule <smiles>O1[C@H](CSCCC(=O)[O-])[C@@H]2[C@H](O)[C@@H](O)[C@H]1O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@@H]([C@@H]([C@H]9O)O)O2)CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC([O-])=O)CSCCC(=O)[O-]</smiles> is A carbohydrate acid derivative anion obtained by global deprotonation of the carboxy groups of sugammadex. It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O1[C@H](CSCCC(=O)[O-])[C@@H]2[C@H](O)[C@@H](O)[C@H]1O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@@H]([C@@H]([C@H]9O)O)O2)CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC([O-])=O)CSCCC(=O)[O-]</smiles> is an organic sodium salt that is the octasodium salt of sugammadex. Used for reversal of neuromuscular blockade induced by rocuronium and vecuronium in adults undergoing surgery. It has the role of neuromuscular agent. It is also related to or classified as organic sodium salt.
The molecule <smiles>O([C@H]1C[C@]2([C@@H]3O[C@@H]3[C@](C1)([H])[N+]2(C)C)[H])C(C(C4=CC=CS4)(C=5SC=CC5)O)=O.[Br-]</smiles> is an organic bromide salt having (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane as the counterion. Used (in the form of the hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has the role of bronchodilator agent. It has the role of muscarinic antagonist. It is also related to or classified as quaternary ammonium salt, organic bromide salt.
The molecule <smiles>O(C(C(CCCCCCCCCCCCCCCCCCCCCC)O)=O)[C@H](CCCCCCCCCCCCCCC)CC(N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)OP(=O)(O)O)CO)OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O)NC(C[C@@H](CCCCCCCCCCCCCCC)OC(C(O)CCCCCCCCCCCCCCCCCCCCCC)=O)=O)OP(=O)(O)O)=O</smiles> is A lipid A derivative, prepared from Campylobacter jejuni HS:19, in which each of its two glucosaminyl units is substituted on nitrogen by a 3-(2-hydroxytetracosanoyloxy)octadecanoyl unit. It is also related to or classified as lipid As.
The molecule <smiles>[Br-].C(C(OC1C[N+](CC1)(C)C)=O)(C2CCCC2)(C=3C=CC=CC3)O</smiles> is A quaternary ammonium salt composed of 3-{[cyclopentyl(hydroxy)phenylacetyl]oxy}-1,1-dimethylpyrrolidin-1-ium and  bromide ions in a 1:1 ratio. It is also related to or classified as quaternary ammonium salt, organic bromide salt.
The molecule <smiles>[C@H]1(OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](O[C@@H]1CO[C@@]2(C[C@H]([C@H]([C@](O2)([C@@H](CO)O)[H])O[C@@H]3[C@H]([C@H]([C@@H]([C@](O3)([C@H](COP(O)(O)=O)O)[H])O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@](O5)([C@@H](CO)O)[H])O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)NC(=O)C)O[C@@]9(C[C@@H]([C@H]([C@@](O9)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)C(O)=O)OC[C@@H]%10[C@H]([C@@H]([C@H]([C@H](O%10)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is A lipooligosaccharide, prepared from Campylobacter jejuni (strain HS:19). It binds with cholera toxin B. It is also related to or classified as lipooligosaccharide.
The molecule <smiles>C(\C=C/C=C/C=C/[C@H]([C@H](CCCCCO)O)O)=C/[C@H](CCCC(O)=O)O</smiles> is A member of the class of lipoxins that is lipoxin B4 carrying an additional hydroxy substituent at position 20. It has the role of human xenobiotic metabolite. Its functional parent is lipoxin B4. It is a conjugate acid of 20-hydroxylipoxin B4(1-).  It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as hydroxy polyunsaturated fatty acid, lipoxin.
The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CCCC(C)C)O)[H])[H])C</smiles> is A hydroxycalciol that consists of vitamin D3 (calciol) carrying an additional hydroxy group at position 20 with S-configuration. It has the role of human metabolite. It is also related to or classified as diol . It is also related to or classified as hydroxycalciol . It is also related to or classified as D3 vitamins.
The molecule <smiles>C(\CC(/C=C/C=C\C/C=C\CCCCCO)O)=C\CCCC(O)=O</smiles> is A DiHETE that is 8-HETE carrying an additional hydroxy substituent at position 20. It has the role of human xenobiotic metabolite. Its functional parent is 8-HETE. It is a conjugate acid of 8,20-DiHETE(1-). It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as dihydroxyicosatetraenoic acid.
The molecule <smiles>O([C@H]1C[C@]2([C@@H]3O[C@@H]3[C@](C1)([H])[N+]2(C)C)[H])C(C(C4=CC=CS4)(C=5SC=CC5)O)=O</smiles> is A quaternary ammonium ion obtained by methylation of the tertiary amino group of (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane. Used (in the form of the bromide hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has the role of bronchodilator agent. It has the role of muscarinic antagonist. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>C(=O)(O)CCCC(\C=C\C=C/C/C=C\C/C=C\CCCCCO)O</smiles> is A DiHETE that is 5-HETE carrying an additional hydroxy substituent at position 20. It has the role of human xenobiotic metabolite. Its functional parent is 5-HETE. It is a conjugate acid of 5,20-DiHETE(1-). It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as dihydroxyicosatetraenoic acid.
The molecule <smiles>C([C@H](/C=C/C=C/C=C/[C@H](CCCC(O)=O)O)O)/C=C\CCCCCO</smiles> is A member of the class of leukotrienes that is 6-trans-leukotriene B4 bearing an additional hydroxy substituent at position 20. Its functional parent is 6-trans-leukotriene B4. It is a conjugate acid of 20-hydroxy-6-trans-leukotriene B4(1-).  It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as leukotriene . It is also related to or classified as hydroxy polyunsaturated fatty acid.
The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@H](C)C[C@@H](C(C(C)(C)O)=O)O)[H])[H])C</smiles> is A hydroxycalciol that is 25-hydroxyvitamin D3 carrying an additional hydroxy group at position 23 (with 23S-configuration) and an oxo group at position 24. An intermediate in the degradation pathway of 25-OH-vitamin D3. It has the role of human metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as hydroxycalciol . It is also related to or classified as oxocalciol . It is also related to or classified as triol, D3 vitamins.
The molecule <smiles>C(CCC(O)=O)CCC\C=C/C=C/[C@H](C/C=C\CCCCC)O</smiles> is A HETrE that is (8Z,10E,14Z)-icosatrienoic acid in which the hydroxy group is located at the 12(S)-posiiton. It has the role of human xenobiotic metabolite. Its functional parent is all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of 12(S)-HETrE(1-). It is also related to or classified as HETrE.
The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CCCC(C)(C)O)O)[H])[H])C</smiles> is A hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups  at positions 20 (with S-configuration) and 25. It has the role of human metabolite.  It is also related to or classified as hydroxycalciol . It is also related to or classified as triol, D3 vitamins.
The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CC[C@H](C(C)C)O)O)[H])[H])C</smiles> is A hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration) and 24 (with R-configuration). It has the role of human metabolite.  It is also related to or classified as hydroxycalciol . It is also related to or classified as triol, D3 vitamins.
The molecule <smiles>C12C(C=3C=CC(=C(C3O1)OC)OC)COC4=C2C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is A member of the class of pterocarpans that is 3-hydroxy-9,10-dimethoxypterocarpan in which the phenol hydrogen is replaced by a beta-D-glucosyl residue. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as pterocarpans . It is also related to or classified as aromatic ether, monosaccharide derivative.
The molecule <smiles>C(=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)OO)\CCCC(O)=O</smiles> is A 12-HPEPE in which the hydroperoxy group at positions 12 has S-configuration. It has the role of human xenobiotic metabolite. It is a conjugate acid of 12(S)-HpEPE(1-). It is also related to or classified as 12-HPEPE .
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCCS([O-])(=O)=O)C)[H])[H])C)[H])C.[Na+]</smiles> is an organic sodium salt having 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate as the counterion. It is also related to or classified as organic sodium salt, organosulfonate salt.
The molecule <smiles>C(\C([O-])=O)=C\C(=C(\Cl)/C(=O)[O-])\Cl</smiles> is A 2,3-dichloromuconate(2-) obtained by deprotonation of the carboxy groups of (2Z,4Z)-2,3-dichloromuconic acid. Major species at pH 7.3. It is also related to or classified as 2,3-dichloromuconate(2-) .
The molecule <smiles>C1(=C(C=CC(=C1)C=2C=CC(=C(C2)N)N)N)N</smiles> is A member of the class of biphenyls that is benzidine in which one of the hydrogens ortho to each of the amino groups has been replaced by an amino group. It has the role of histological dye. It is also related to or classified as biphenyls, substituted aniline.
The molecule <smiles>C(C)CSO</smiles> is an S-alkylsulfenic acid that is sulfenic acid in which the thiol hydrogen is replaced by a propyl group. It has the role of plant metabolite. It is also related to or classified as S-alkylsulfenic acid .
The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C[C@H]([C@@H]([C@@H](C3)O)CCCO)O)/CC1)(CC[C@@]2([C@H](C)CCCC(C)(C)O)[H])[H])C</smiles> is A vitamin D that is 19-norcalcitriol carrying an additional 3-hydroxypropyl substituent at position 2. A synthetic analogue of vitamin D, it exhibits anticancer properties. It has the role of antineoplastic agent. It has the role of angiogenesis modulating agent. It is also related to or classified as vitamin D, tetrol, seco-cholestane, olefinic compound.
The molecule <smiles>ClC=1C=C(NC(=O)C(SC2=CC=C(NC(=O)C(NC(=O)C3=CC=CC=C3)=CC4=CC=CC=C4)C=C2)C)C(OC)=CC1OC</smiles> is A member of the class of enamides obtained by formal condensation of the carboxy group of 2-benzamido-3-phenylprop-2-enoic acid with the aromatic amino group of 2-[(4-aminophenyl)sulfanyl]propanoic acid, the carboxy group of which has also undergone formal condensation with the amino group of 5-chloro-2,4-dimethoxyaniline. It is also related to or classified as secondary carboxamide .     It is also related to or classified as enamide . It is also related to or classified as benzamides, aryl sulfide, substituted aniline, dimethoxybenzene, monochlorobenzenes.
The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CC[C@@H](C(C)C)O)O)[H])[H])C</smiles> is A hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 and 24 (both with S-configuration). It has the role of human metabolite.  It is also related to or classified as hydroxycalciol . It is also related to or classified as triol, D3 vitamins.
The molecule <smiles>C(=C\C(C/C=C\CCCCCO)O)/C=C\C/C=C\CCCC(=O)O</smiles> is A DiHETE that is 12-HETE carrying an additional hydroxy substituent at position 20. It has the role of human xenobiotic metabolite. Its functional parent is (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid. It is a conjugate acid of 12,20-DiHETE(1-). It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as dihydroxyicosatetraenoic acid.
The molecule <smiles>CCCS(SCCC)=O</smiles> is A sulfinic acid derivative obtained by formal condensation of propanethiosulfinic acid with propanethiol. It has the role of antioxidant. It has the role of antibacterial agent. It has the role of plant metabolite. It has the role of rat metabolite. It is also related to or classified as sulfoxide . It is also related to or classified as sulfinic acid derivative.
The molecule <smiles>CC1(C)OC=2C3=CC=CC=C3C(C(C2CC1Br)=O)=O</smiles> is A benzochromenone that is beta-lapachone in which one of the hydrogens attached to the carbon adjacent to that bearing the gem-dimethyls is replaced by a bromine.  It is also related to or classified as organobromine compound . It is also related to or classified as orthoquinones, benzochromenone.
The molecule <smiles>Cl.C=12OC(=CC(C1C(=CC(=C2[C@@H]3[C@@H](CN(CC3)C)O)O)O)=O)C4=C(C=CC=C4)Cl</smiles> is A hydrochloride salt resulting from the formal reaction of equimolar amounts of alvocidib and hydrogen chloride. A cyclin-dependent kinase 9 (CDK9) inhibitor, it has been studied for the treatment of acute myeloid leukaemia, arthritis and atherosclerotic plaque formation. It has the role of antineoplastic agent. It has the role of antirheumatic drug. It has the role of apoptosis inducer. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>C1[C@@H](C(C)(C)[C@@]2([C@H](C[C@@]3([C@]4([C@@]2(C4)C1)CC[C@]5(C)[C@@]([C@@H](O)C[C@@]35C)([H])[C@]6(C)O[C@H](C(C)(C)O)CC6)[H])O[C@H]7[C@@H]([C@@H](O)[C@@H]([C@H](O7)CO)O)O)[H])O[C@H]8[C@@H]([C@H]([C@H](O)CO8)OC(=O)C)OC(=O)C</smiles> is A triterpenoid saponin that is cycloastragenol glycosylated at positions 3 and 6 by 2,3-di-O-acetyl-beta-D-xylosyl and beta-D-glucosyl residues respectively. It has the role of plant metabolite. Its functional parent is cycloastragenol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as pentacyclic triterpenoid, oxolanes, triterpenoid saponin, monosaccharide derivative.
The molecule <smiles>C(=C\C/C=C\CCCCC)\CCCCCCCC(=O)OCCC</smiles> is A fatty acid ester resulting from the formal condensation of the carboxy group of linoleic acid with the hydroxy group of propanol. It has the role of bacterial metabolite. Its functional parent is linoleic acid. It is also related to or classified as fatty acid ester .
The molecule <smiles>C(\C(O)=O)=C\C(=C(\Cl)/C(=O)O)\Cl</smiles> is A 2,3-dichloromuconic acid in which both double bonds have Z geochemistry. It has the role of bacterial metabolite. It is a conjugate acid of (2Z,4Z)-2,3-dichloromuconate(2-). It is also related to or classified as 2,3-dichloromuconic acid .
The molecule <smiles>C1[C@@]2([C@@]([C@@]3(C(C[C@@H](OS([O-])(=O)=O)CC3)=C1)C)(CC[C@]4([C@]2(CCC4=O)[H])C)[H])[H].[Na+]</smiles> is an organic sodium salt that is the monosodium salt of dehydroepiandrosterone sulfate. It has the role of EC 2.7.1.33 (pantothenate kinase) inhibitor. It has the role of human metabolite. It is also related to or classified as organic sodium salt.
The molecule <smiles>OC=1C(CC(N)C(O)=O)=CC=CC1</smiles> is A phenylalanine derivative that is phenylalanine carrying a hydroxy substituent at position 2 on the benzene ring.  It is also related to or classified as phenols . It is also related to or classified as phenylalanine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>C1[C@@H](C(C)(C)[C@@]2([C@H](C[C@@]3([C@]4([C@@]2(C4)C1)CC[C@]5(C)[C@@]([C@@H](O)C[C@@]35C)([H])[C@]6(C)O[C@H](C(C)(C)O)CC6)[H])O[C@H]7[C@@H]([C@@H](O)[C@@H]([C@H](O7)CO)O)O)[H])O[C@H]8[C@@H]([C@H]([C@H](O)CO8)O)OC(=O)C</smiles> is A triterpenoid saponin that is cycloastragenol glycosylated at positions 3 and 6 by 2-O-acetyl-beta-D-xylosyl and beta-D-glucosyl residues respectively. It has the role of plant metabolite. Its functional parent is cycloastragenol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as pentacyclic triterpenoid, oxolanes, triterpenoid saponin, monosaccharide derivative.
The molecule <smiles>C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(O)=O)/C=C/3\N=C(/C=C/4\NC(C(=C4C)C=C)=O)C(=C3CCC(O)=O)C.Cl</smiles> is A hydrochloride obtained by combining biliverdin with one molar equivalent of hydrogen chloride. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as hydrochloride.
The molecule <smiles>C=1(C=CC=CC1N)S</smiles> is an aryl thiol that is thiophenol substituted at position 2 by an amino group. It has the role of plant metabolite.  It is also related to or classified as aryl thiol . It is also related to or classified as substituted aniline.
The molecule <smiles>C12=C(C=CC=C1)C=C(C=C2)OP(=O)(O)O</smiles> is an aryl phosphate resulting from the formal condensation of phosphoric acid with 1 mol eq. of 2-naphthol. It is a substrate for phosphatase. It has the role of chromogenic compound. Its functional parent is 2-naphthol. It is also related to or classified as aryl phosphate.
The molecule <smiles>ClC1NC(NCC1C(=O)OCC)SC</smiles> is A pyrimidinecarboxylate ester that is the ethyl ester of 4-chloro-2-(methylsulfanyl)hexahydropyrimidine-5-carboxylic acid.  It is also related to or classified as aminal . It is also related to or classified as aliphatic sulfide, amino-acid ester, pyrimidinecarboxylate ester.
The molecule <smiles>[C@H]1([C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)O[C@@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O)O)CO</smiles> is A beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is tetradecanoyl. Its functional parent is tetradecanoic acid. It is also related to or classified as beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphingosine .
The molecule <smiles>C1=CC=C(C=C1)OP(=O)(OC=2C=CC(=CC2)[N+]([O-])=O)[H]</smiles> is an aryl phosphate resulting from the formal condensation of phosphonic acid with 1 mol eq. each of phenol and 4-nitrophenol. It has the role of chromogenic compound. Its functional parent is phenol. Its functional parent is 4-nitrophenol. It is also related to or classified as aryl phosphonate.
The molecule <smiles>C=1(CC(C(NC=2C=CC3=C(C2)C=CC=C3)=O)NC(=O)C=4C=CC=CC4)C=CC=CC1</smiles> is A member of the class of N-(2-naphthyl)carboxamides that is N-(naphthalen-2-yl)-3-phenylpropanamide in which one of the hydrogens at position 2 has been replaced by a benzamido group.   It is also related to or classified as N-(2-naphthyl)carboxamide . It is also related to or classified as benzamides, phenylalanine derivative.
The molecule <smiles>C=1(C[C@@H](C(NC=2C=CC3=C(C2)C=CC=C3)=O)NC(=O)C=4C=CC=CC4)C=CC=CC1</smiles> is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-L-phenylalanine with the amino group of 2-aminonaphthalene. It has the role of chromogenic compound.  It is also related to or classified as N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide . It is also related to or classified as L-phenylalanine derivative.
The molecule <smiles>C1=CC=C(C=C1)OP(=O)(O)[H]</smiles> is an aryl phosphate resulting from the formal condensation of phosphonic acid with 1 mol eq. of phenol. It has the role of chromogenic compound. Its functional parent is phenol. It is also related to or classified as aryl phosphonate.
The molecule <smiles>C=1(C[C@H](C(NC=2C=CC3=C(C2)C=CC=C3)=O)NC(=O)C=4C=CC=CC4)C=CC=CC1</smiles> is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-D-phenylalanine with the amino group of 2-aminonaphthalene. It has the role of chromogenic compound.  It is also related to or classified as N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide . It is also related to or classified as D-phenylalanine derivative.