mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(=C/CCCCCCCC(O)C)\C(=O)O</smiles> is (2E)-11-hydroxy-2-dodecenoic acid. Its functional parent is trans-2-dodecenoic acid.   It is also related to or classified as medium-chain fatty acid . It is also related to or classified as hydroxy monounsaturated fatty acid, straight-chain fatty acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C1CCC\C=C/CC1</smiles> is A cyclooctene in which the double bond adopts cis-configuration. It has the role of plant metabolite. It is also related to or classified as cyclooctene .
The molecule <smiles>COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a trihydroxyflavanone having the three hydroxy gropus located at the 3'-, 5- and 7-positions and an additional methoxy substituent at the 4'-position. It has a role as an antioxidant, an antineoplastic agent and a plant metabolite. It is a monomethoxyflavanone, a trihydroxyflavanone, a member of 3'-hydroxyflavanones and a member of 4'-methoxyflavanones. It is a conjugate acid of a hesperetin(1-).
The molecule <smiles>O(C1C(O)C(O)COC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C5OC(C(O)C(O)C5O)C</smiles> is Quercetin 3-[rhamnosyl-(1->2)-alpha-L-arabinopyranoside]. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)N=N2)[C@H](C)CO</smiles> is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OCCNCCC(O)=O</smiles> is A beta-alanine derivative that is propanoic acid in which one of the methyl hydrogens at position 3 is replaced by a (2-hydroxyethyl)nitrilo group. Its functional parent is beta-alanine. It is also related to or classified as primary alcohol . It is also related to or classified as beta-alanine derivative, secondary amino compound.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)N=N2)[C@H](C)CO</smiles> is (8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(C(CC)COC(=O)C(C)C)CCC</smiles> is Propanoic acid, 2-methyl-, 2-ethyl-3-hydroxyhexyl ester. It is also related to or classified as carboxylic ester .
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO)C5OCC(O)(C5O)CO</smiles> is Kaempferol 3-[apiosyl-(1->2)-galactoside]. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)[C@]([C@]3(CCC(=O)[O-])O)(C)O)CCC(=O)[O-].[Fe]</smiles> is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of heme d cis-diol. It has a role as a cofactor. It is a conjugate base of a heme d cis-diol.
The molecule <smiles>[H]C([H])(Cl)Cl</smiles> is A member of the class of chloromethanes that is methane in which two of the hydrogens have been replaced by chlorine. A dense, non-flammible colourless liquid at room temperature (b.p. 40degreeC, d = 1.33) which is immiscible with water, it is widely used as a solvent, a paint stripper, and for the removal of caffeine from coffee and tea. It has the role of polar aprotic solvent. It has the role of carcinogenic agent. It has the role of refrigerant. It is also related to or classified as chloromethanes, volatile organic compound.
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)CCCCCCCCCCCCCCCO)O</smiles> is an omega-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 16-hydroxyhexadecanoyl-CoA; major species at pH 7.3. It is an omega-hydroxy fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 16-hydroxyhexadecanoyl-CoA.
The molecule <smiles>CCCCC[C@H](O)CC(O)=O</smiles> is the (S)-enantiomer of 3-hydroxyoctanoic acid. It is also related to or classified as 3-hydroxyoctanoic acid .
The molecule <smiles>CC1C2=N[C@@](C)(CC3=N\C(=C(C)/C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O</smiles> is heptaanion of precorrin-8X. It is also related to or classified as precorrin carboxylic acid anion.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(C)(C)C)N=N2)[C@H](C)CO</smiles> is 3-(4-tert-butylphenyl)-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N1C(N=C2C(C1=O)=NC=C(N2CCCCCO)C)=O</smiles> is A pteridine that is lumazine substituted with a 5-hydroxypentyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). Its functional parent is ribitol. Its functional parent is lumazine. It is also related to or classified as pteridines.
The molecule <smiles>C1C[C@@H]2C(C(=C([C@H]1C2)O)C(C3=CC=C(C=C3Cl)S(C)(=O)=O)=O)=O</smiles> is A 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one that has (1S,5R) configuration. The herbicide benzobicyclon hydrolysate is a racemate consisting of equimolar amounts of this compound and its enantiomer. It is also related to or classified as 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one .
The molecule <smiles>OC(=O)c1ccccc1NC(=O)c1ccccc1</smiles> is an amidobenzoic acid comprising benzoic acid having a benzamido group at the 2-position. Its functional parent is anthranilic acid. It is a conjugate acid of N-benzoylanthranilate. It is also related to or classified as amidobenzoic acid.
The molecule <smiles>O1C(C=CC2=C1C=C(O)C=3C2=NC=4C(C3O)=CC=CC4)(C)C</smiles> is N-Demethylnoracronycine. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>COC(=O)C1=C(C=CC2=C1C(=O)C3=C(C=C(C=C3O2)CO)O)O</smiles> is a member of the class of xanthones that is methyl 9H-xanthene-1-carboxylate substituted by hydroxy group at positions 2 and 8, a hydroxymethyl group at position 6 and an oxo group at position 9. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is an aromatic ester, a polyphenol and a member of xanthones.
The molecule <smiles>OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O</smiles> is A L-fructofuranose with a beta-configuration at the anomeric position. It is also related to or classified as L-fructofuranose .
The molecule <smiles>C1C[C@H]2C(C(=C([C@@H]1C2)O)C(C3=CC=C(C=C3Cl)S(C)(=O)=O)=O)=O</smiles> is A 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one that has (1R,5S) configuration. The herbicide benzobicyclon hydrolysate  is a racemate consisting of equimolar amounts of this compound and its enantiomer. It is also related to or classified as 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one .
The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-12859. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC12CCCC(O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(O4)C=CC=C5OC</smiles> is a bridged organic heteropentacyclic compound that is 3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one substituted by a hydroxy group at position 7, a methoxy group at position 9 and a methyl group at position 2. It is isolated from the marine derived fungus Chaetomium and has antiprotozoal activity. It has a role as a metabolite and an antiprotozoal drug. It is a member of phenols, a bridged compound, a cyclic ketal, a cyclic ketone and an organic heteropentacyclic compound.
The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> is Quercetin 3-xylosyl-(1->6)-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)[C@H](C)CO</smiles> is (8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1(=CC=C(C=C1)C(=C(C2=C(C(=NN2C)C)C)O)C#N)C(C)(C)C</smiles> is A member of the class of pyrazoles that is cyenopyrafen in which the pivalate ester group has been hydrolysed to give the corresponding enol. It is the active acaricide of the proacaricide cyenopyrafen. It has the role of acaricide. It has the role of agrochemical. It is also related to or classified as nitrile .   It is also related to or classified as enol . It is also related to or classified as benzenes, pyrazoles.
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=CC=C(C3OC4=C(C(=O)C3)C=CC(O)=C4)C=C2)CO)[C@@H]5OCC(OC(=O)C)([C@@H]5O)CO</smiles> is Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside]. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSC[C@@H](C(=O)O)N)O)O)N</smiles> is an L-cysteine derivative in which the thiol hydrogen of L-cysteine is replaced by an adenosyl group. It is a member of adenosines, an organic sulfide and a L-cysteine derivative.
The molecule <smiles>[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C</smiles> is DY-731. It has the role of fluorochrome. It is also related to or classified as organic sodium salt.
The molecule <smiles>C=1C(=C(C(=CC1C(=O)O)O)O)C(O)=O</smiles> is A hydroxybenzoic acid that is isophthalic acid (benzene-1,3-dicarboxylic acid) in which the hydrogens at positions 4 and 5 have been replaced by hydroxy groups. An inhibitor of brain glutamate decarboxylase. It has the role of EC 4.1.1.15 (glutamate decarboxylase) inhibitor. It has the role of bacterial metabolite.  It is also related to or classified as catechols . It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>CC1=C(OC2=C1C=CC(=C2)C(=O)O)CCC(C)C</smiles> is a sesquiterpenoid that is 1-benzofuran substituted by a methyl group at position 3, a 3-methylbutyl group at position 2 and a carboxy group at position 6. An Aspergillus metabolite isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of 1-benzofurans, a sesquiterpenoid and a monocarboxylic acid.
The molecule <smiles>C=1C2=C(C(=CC1)O)C(C3=C(C2=O)C=C4C(=C3O)C(OC(C4)=O)CC(N)=O)=O</smiles> is an organic heterotetracyclic compound that is 1,8-dihydroxy-9,10-anthraquinone which is substituted at position 2 and 3 by 3-amino-1-hydroxy-3-oxopropyl and carboxymethyl groups, respectively, in which the hydroxy group beta- to the carboxamide has undergone formal condensation with the carboxy group to give the corresponding delta-lactone. Isolated from various strains of Kitasatospora aureofaciens (Streptomyces aureofaciens), it inhibits the growth of Ehrlich ascites carcinoma in vitro. It has the role of antineoplastic agent. It has the role of bacterial metabolite. It is also related to or classified as primary carboxamide . It is also related to or classified as delta-lactone .  It is also related to or classified as phenols . It is also related to or classified as anthraquinone, organic heterotetracyclic compound.
The molecule <smiles>O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O</smiles> is the (3R,4R)-stereoisomer of 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of chorismate(2-). It is also related to or classified as 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid.
The molecule <smiles>O[C@@]12C3N(C[C@]4(C(C3(C5C6[C@]1(OC(=O)C)C[C@H](OC)C(C5)C6OC)C(OC)CC4)C2O)COC(=O)C=7C(N8C(=O)CCC8=O)=CC=CC7)CC</smiles> is Potanidine B. Its functional parent is aconitane. It is also related to or classified as diterpene alkaloid.
The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H](C(OC3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H](C(OC5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O)CO)OS(=O)(=O)O)O)CO)OS(=O)(=O)O)O)CO)OS(=O)(=O)O)O)CO)C(=O)O</smiles> is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA(2SO4)-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.
The molecule <smiles>CCC1(C2=CC=CC=C2NC1=O)OC</smiles> is an oxindole that is 1,3-dihydro-2H-indol-2-one which is substituted by ethyl and methoxy groups at position 3. It has the role of bacterial metabolite. It is also related to or classified as ether . It is also related to or classified as oxindoles.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)N=N2)[C@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having eight prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
The molecule <smiles>[H][C@]1(CCC2=C(C1)C=CC(O)=C2)C1=C(C=C(OC)C=C1)N(CC)CC1=CC=C(CCNCC)C=C1</smiles> is A member of the class of tetralins that is 1,2,3,4-tetrahydronaphthalene which is substituted by hydroxy group at position 2 and by a 2-(ethyl{4-[2-(ethylamino)ethyl]benzyl}amino)-4-methoxyphenyl group at position 6R. It is a is an estrogen receptor degrader indicated for the treatment of postmenopausal women or adult men, with ER-positive, HER2-negative, ESR1-mutated advanced or metastatic breast cancer with disease progression following at least one line of endocrine therapy. It has the role of antineoplastic agent. It has the role of anti-estrogen. It has the role of estrogen receptor antagonist. It is also related to or classified as monomethoxybenzene, organic hydroxy compound, tetralins, substituted aniline, secondary amino compound, tertiary amino compound.
The molecule <smiles>C1[C@@H]([C@@](O[C@](C1)([C@H](C(O)=O)C)[H])(/C(=C/C=C/[C@]2([C@]([C@@]3([H])[C@@](C=C2)([H])[C@H](CC3)CC)(C(C4=CC=CN4)=O)[H])[H])/CC)[H])C</smiles> is an indene that is (3aS,7aR)-2,3,3a,4,5,7a-hexahydro-1H-indene which is substituted at the 2-pro-R position by a 1H-pyrrol-2-ylcarbonyl group, at the 9-pro-S position by an ethyl group, and at the 5-pro-R position by a hexa-1,3-dineyl group in which position 4 has been substituted by a (2R,3S,6R)-6-[(1R)-1-carboxyethyl]-3-methyltetrahydropyran-2-yl group. It exhibits activity against Gram-positive bacteria as well as antihypertensive and antitumour. It also functions as an effective growth promoter for ruminants. It has the role of insecticide. It has the role of ionophore. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antihypertensive agent. It has the role of bacterial metabolite. It has the role of animal growth promotant.  It is also related to or classified as indene . It is also related to or classified as monocarboxylic acid, oxanes, aromatic ketone.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)N=N2)[C@@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid (4-methoxyphenyl) ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S1CC(=O)C(O)=C1C</smiles> is 4-Hydroxy-5-methyl-3(2H)-thiophenone. It is also related to or classified as organic sulfide . It is also related to or classified as enone .
The molecule <smiles>CC(=CCOC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O)C</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 3' and a prenyloxy group at position 4'. Isolated from Monotes engleri, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a member of 3'-hydroxyflavanones and a trihydroxyflavanone. It derives from a (2S)-flavanone.
The molecule <smiles>[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C</smiles> is an anionic C5 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has the role of fluorochrome. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>C1(C(=C[C@H](C[C@H]([C@@](CC=2OC=NC2)(OC(C(=C[C@H](C[C@H]([C@@](CC=3OC=NC3)(O1)[H])C)C)C)=O)[H])C)C)C)=O</smiles> is conglobatin. It has the role of bacterial metabolite. It is also related to or classified as macrodiolide.
The molecule <smiles>C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OS(=O)(=O)O)OS(=O)(=O)O</smiles> is a bisulfonated derivative of genistein. It derives from a genistein. It is a conjugate acid of a genistein 4',7-disulfate(2-).
The molecule <smiles>OC(CCCCCCCCCCCCCCCCCCCC(CC)C)C(O)=O</smiles> is 2-Hydroxy-22-methyltetracosanoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3)[C@H](C)CO</smiles> is (8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-(phenylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1[C@H](C[C@H]([C@@H]([C@H]1C)O)N(C)C)O[C@H]2[C@H](C[C@H](C(C=CC3(C([C@@H]([C@H](OC(C[C@H]([C@@H]2C)O)=O)CC)CO[C@@H]4O[C@@H]([C@H]([C@H]([C@H]4OC)OC)O)C)O3)C)=O)C)CC=O</smiles> is staphcoccomycin. It has the role of bacterial metabolite. It is also related to or classified as macrolide antibiotic, monosaccharide derivative.
The molecule <smiles>CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6</smiles> is N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-[[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>[Cl-].O1[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)[C@H](O)[C@@H](O)[C@@H](O)C1</smiles> is Malvidin-3-arabinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@H]1C)OC)OC)OC)OC)OCO3</smiles> is an organic heterotetracyclic compound that is found in Fructus Schisandrae and Schisandra chinensis. It has a role as a nephroprotective agent, an apoptosis inhibitor, a plant metabolite, an anti-asthmatic agent, an antioxidant, an anti-inflammatory agent, a neuroprotective agent, a hepatoprotective agent and an antilipemic drug. It is an organic heterotetracyclic compound, an aromatic ether, an oxacycle and a cyclic acetal.
The molecule <smiles>C1[C@@H]([C@](O[C@@](C1)([C@@H](C(O)=O)C)[H])([C@H]([C@H]([C@H]([C@H]([C@H]([C@@H](CC/C=C/[C@H]([C@H](/C(=C/[C@@H](CCC)C)/C)O)C)O)C)O)C)O)C)[H])C</smiles> is griseochelin. It has the role of ionophore. It has the role of bacterial metabolite. It is also related to or classified as pyrans.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)N=N2)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)NC(=O)C)O)CO)O)O)O</smiles> is an amino trisaccharide that is alpha-L-fucosyl-(1->4)-N-acetyl-beta-D-glucosamine in which the hydroxy group at position 3 of the N-acetyl-beta-D-glucosamine moiety has been converted to the corresponding alpha-L-arabinopyranosyl derivative. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-fucosyl-(1->4)-N-acetyl-beta-D-glucosamine and an alpha-L-arabinopyranose.
The molecule <smiles>O[C@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by removal of all four protons from the phosphate OH groups of D-fructofuranose 1,6-bisphosphate. It has the role of fundamental metabolite. Its functional parent is D-fructofuranose. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C</smiles> is an organic disodium salt having 2-(5-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has the role of fluorochrome. It is also related to or classified as organic sodium salt.
The molecule <smiles>O=C1Nc2ccccc2C1=O</smiles> is an indoledione that is the 2,3-diketo derivative of indole. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor. It has the role of plant metabolite. It is also related to or classified as indoledione.
The molecule <smiles>CC(CSC(=O)C)C(=O)OC</smiles> is a methyl ester derived from beta-(acetylthio)isobutyric acid. It is a methyl ester and a thioacetate ester. It derives from an isobutyric acid.
The molecule <smiles>O(C(=O)CCCCCCCC=CCCCCCCCC)C</smiles> is Methyl 9-octadecenoate. It is also related to or classified as fatty acid methyl ester .