mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](C/C=C\\CCC(=O)[O-])O)O)O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of resolvin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent. It is a hydroxy fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a resolvin D1.
The molecule <smiles>CCCCCCOC1=CC=C(Br)C(O)=C1F</smiles> is A member of the class of phenols that is phenol substituted by fluoro, hexyloxy, and bromo groups at positions 2, 3, and 6, respectively. It is also related to or classified as phenols .   It is also related to or classified as monofluorobenzenes . It is also related to or classified as aromatic ether, bromobenzenes.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(CSCC(=O)NCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a monothioglycerolipid in which the parent monothioglycerol is esterified on O-1 and O-2 by stearoyl groups and on S-3 by a 2-[(2-{beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-1-O-yl}ethyl)amino]-2-oxoethyl group It is a glycerolipid, an amino tetrasaccharide, a monothioglycerolipid, a carboxylic ester and an organosulfur compound.
The molecule <smiles>C(=O)(C)C1=CC=CC(=C1)C(=O)N</smiles> is A methyl ketone that is benzamide in which one of the meta hydrogens has been replaced by an acetyl group. It is a bacterial secondary metabolite from actinomycete strain WA23-4-4 isolated from the intestinal tract of Periplaneta americana (American cockroach), it shows significant antifungal activity against Candida albicans ATCC 10231 and Aspergillus niger ATCC 16404 but is less active against Trichophyton rubrum ATCC 60836 and Aspergillus fumigatus ATCC 96918. It has the role of antifungal 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 benzamides, methyl ketone, aromatic ketone.
The molecule <smiles>CNC(=O)C1=C(C)OC2=C1C=CC(OC1=NC=NC3=C1C=C(OC)C(OC)=C3)=C2</smiles> is A member of the class of quinazolines that is quinazoline substituted by [2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy, methoxy, and methoxy groups at positions 4, 6, and 7, respectively. It is a highly potent and selective inhibitor of VEGFR 1, 2 and 3 (IC50 = 33, 0.35, and 35 nM) used for the treatment of metastatic colorectal cancer. It has the role of antineoplastic agent. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of vascular endothelial growth factor receptor antagonist. It is also related to or classified as secondary carboxamide . It is also related to or classified as aromatic ether, quinazolines, 1-benzofurans.
The molecule <smiles>CCC[C@H]([NH2+][C@H]1CCC2=CC(F)=CC(F)=C2C1)C(=O)NC1=CN(C=N1)C(C)(C)C[NH2+]CC(C)(C)C</smiles> is A secondary ammonium ion resulting from the protonation of the two secondary amino groups of nirogacestat; Major species at pH 7.3. It is a conjugate acid of nirogacestat. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>CCCCC\C=C/CC(O)C(O)C\C=C/C\C=C/CCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxyicosatrienoate.
The molecule <smiles>ON=CCS[C@H](CC([O-])=O)C([O-])=O</smiles> is major microspecies at pH 7.3. Its functional parent is succinate(2-). It is also related to or classified as dicarboxylic acid anion.
The molecule <smiles>CCCCCCCC[C@H]1[C@H](O1)CCCCCCCC(=O)[O-]</smiles> is a 9,10-epoxyoctadecanoate that is the conjugate base of (9R,10S)-9,10-epoxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a (9R,10S)-9,10-epoxyoctadecanoic acid. It is an enantiomer of a (9S,10R)-epoxyoctadecanoate.
The molecule <smiles>CN(O)C=S</smiles> is A thiocarbonyl compound that is ammonia in which the hydrogens are substituted by methyl, hydroxy, and carbonothioyl groups. It has the role of antibacterial agent. Its functional parent is N-hydroxymethanethioamide. It is also related to or classified as hydroxylamines, thiocarbonyl compound.
The molecule <smiles>[H]C(CCC(C)(O)C=C)=C(C)CCC=C(C)C</smiles> is A farnesane sesquiterpenoid that is dodeca-1,6,10-triene which carries methyl groups at positions 3, 7 and 11 and a hydroxy group at position 3. It is a natural product that is present in various flowers and plants with a floral odor. Chemically, it exists in two geometric isomers, trans and cis forms. It is widely used in cosmetics (e.g. shampoos and perfumes), in non-cosmetic products (e.g. detergents and cleansers) and also as a food flavoring agent. It has the role of antioxidant. It has the role of herbicide. It has the role of insect attractant. It has the role of pheromone. It has the role of volatile oil component. It has the role of flavouring agent. It has the role of antihypertensive agent. It has the role of antifungal agent. It has the role of neuroprotective agent. It has the role of cosmetic. It has the role of anti-inflammatory agent.  It is also related to or classified as tertiary allylic alcohol . It is also related to or classified as volatile organic compound, farnesane sesquiterpenoid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C[C@H]([C@@H](C/C=C\\CCCC(=O)[O-])O)O</smiles> is a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoate.
The molecule <smiles>OC1=C(O)C=C2CNCCC2=C1</smiles> is an isoquinolinol that is 1,2,3,4-tetrahydroisoquinoline substituted by hydroxy groups at positions 6 and 7. It is present in the dopamine-rich areas of the human brain, including the substantia nigra. It has the role of apoptosis inducer. It has the role of animal metabolite. It has the role of marine metabolite. It has the role of human metabolite. It is also related to or classified as isoquinolinol.
The molecule <smiles>C(CCC)C[C@H]([C@@H](C/C=C\C/C=C\C/C=C\CCCC(O)=O)O)O</smiles> is A (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid in which the two stereocentres at positions 14 and 15 both have R-configuration. Its functional parent is arachidonic acid. It is a conjugate acid of (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoate. It is also related to or classified as (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O</smiles> is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and D-galactopyranose residues joined in sequence by (1->3) glycosidic bonds. It is an oligosaccharide, an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp and a beta-D-Galp-(1->3)-beta-D-GlcpNAc.
The molecule <smiles>P(=O)([O-])(OC[C@H]([C@H]([C@H](COP(=O)([O-])OC[C@H]([C@H]([C@H](CO)O)O)O)O)O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)CO)O)NC(C)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as carbohydrate phosphate.
The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having 5,5-di-C-methyl-beta-L-lyxose as the sugar component. It is a conjugate acid of dTDP-5,5-di-C-methyl-beta-L-lyxose(2-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(C[C@H]([C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)C</smiles> is a mogroside that is mogrol in which the hydroxyl hydrogen at position 3 has been replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite. It is a mogroside, a beta-D-glucoside and a monosaccharide derivative. It derives from a mogrol.
The molecule <smiles>O(C(CO)CO)C(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> is MG(0:0/18:4(6Z,9Z,12Z,15Z)/0:0).  It is also related to or classified as 2-monoglyceride . It is also related to or classified as polyunsaturated fatty ester.
The molecule <smiles>CC(C)=CCC\C(C)=C\CCC(C)(O)C=C</smiles> is A nerolidol in which the double bond at position 6 adopts a trans-configuration. It is also related to or classified as nerolidol .
The molecule <smiles>CCCCCC(O)C(O)C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy polyunsaturated fatty acid anion . It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as icosanoid anion.
The molecule <smiles>CNCC(C1=CC=CC=C1)O</smiles> is an alkaloid that is ethanolamine having the phenyl group at the 1-position and a methyl group attached to the nitrogen. It has been isolated from Halostachys caspica. It has a role as a human metabolite and a plant metabolite. It is an alkaloid and a member of phenylethanolamines. It is a conjugate base of a N-methylphenylethanolaminium.
The molecule <smiles>[3He]</smiles> is the stable isotope of helium with relative atomic mass 3.016029. The least abundant (0.000137 atom percent) isotope of naturally occurring helium. It is also related to or classified as helium atom .
The molecule <smiles>O[C@]1([C@H](CCCC1)CNC)C2=CC(O)=CC=C2</smiles> is N,O-Didesmethyltramadol.  It is also related to or classified as alkylbenzene . It is also related to or classified as ring assembly.
The molecule <smiles>CCCCCCC[C@H](C(=O)O)O</smiles> is a nine-carbon straight-chain (2R)-2-hydroxy monocarboxylic acid. It is a (2R)-2-hydroxy monocarboxylic acid and a 2-hydroxy fatty acid. It derives from a nonanoic acid. It is a conjugate acid of a (R)-2-hydroxynonanoate.
The molecule <smiles>CCCCCC(=O)CC(O)=O</smiles> is A derivative of octanoic acid carrying a beta-oxo group; a possible metabolite of 2-octynoic acid. Its functional parent is octanoic acid. It is also related to or classified as 3-oxo fatty acid.
The molecule <smiles>C(CCC)C/C=C\C/C=C\C[C@@H]([C@H](C/C=C\CCCC(O)=O)O)O</smiles> is A (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid in which the two stereocentres at positions 8 and 9 both have S-configuration. Its functional parent is arachidonic acid. It is a conjugate acid of (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoate. It is also related to or classified as (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid .
The molecule <smiles>O(CCC1=CC=CC=C1)C(=O)C=2C(O)=CC=CC2</smiles> is Phenethyl salicylate. Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C(CCCCCCCC(=O)O)CCCCCCC=O</smiles> is an omega-oxo fatty acid derived from hexadecanoic acid. It has a role as a plant metabolite. It is an omega-oxo fatty acid, an aldehydic acid and a long-chain fatty acid. It derives from a hexadecanoic acid. It is a conjugate acid of a 16-oxohexadecanoate.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C(O)=C3C(OC=C(C3=O)C=4C(OC)=CC=CC4)=C2)C</smiles> is 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCC</smiles> is a phosphatidylglycerol 12:0 in which the acyl groups at C-1 and C-2 are both hexanoyl. It is a phosphatidylglycerol 12:0 and a hexanoate ester.
The molecule <smiles>CC(=CCCO)C</smiles> is a homoallylic alcohol that is 2-methylpent-2-ene in which a hydrogen of the methyl group at position 5 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a homoallylic alcohol and a primary alcohol.
The molecule <smiles>CCC[C@H](N[C@H]1CCC2=CC(F)=CC(F)=C2C1)C(=O)NC1=CN(C=N1)C(C)(C)CNCC(C)(C)C</smiles> is A member of the class of imidazoles that is 1H-imidazole substituted by a 1-[(2,2-dimethylpropyl)amino]-2-methylpropan-2-yl group at position 1 and a {N-[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-L-norvalyl}amino group at position 4. It is a gamma-secretase inhibitor whose hydrobromide salt is indicated for adult patients with progressing desmoid tumours who require systemic treatment. It has the role of antineoplastic agent. It has the role of gamma-secretase modulator. It is also related to or classified as secondary carboxamide .   It is also related to or classified as organofluorine compound . It is also related to or classified as imidazoles, tetralins, secondary amino compound.
The molecule <smiles>CCCCC\C=C/C\C=C/CC(O)C(O)C\C=C/CCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid, obtained by deprotonation of the carboxy group; 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 hydroxy fatty acid anion, icosanoid anion, polyunsaturated fatty acid anion.
The molecule <smiles>O=C1C2=C3O[C@H]4O[C@](C3=CC=C2C(=O)C=5C1=C(O)C=6C(=CC(C)=CC6)C5)([C@H](O)[C@@H]([C@H]4O)N(C)C)C</smiles> is (1'S,2'R,3'R,4'R,5'R)-decilorene B. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3[C@H]4[C@@]5(C[C@@H](C[C@H]([C@H]4C1)O5)CO)C)C)CC(C)C</smiles> is 16-hydroxymethylaspergillin PZ. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>C/C/1=C\\CC[C@](/C=C/[C@H](CCC2=C[C@@H](C1)OC2=O)C(C)C)(C)O</smiles> is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by a hydroxy group at position 4. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a tertiary alcohol.
The molecule <smiles>C1CC2=C(C=CC(=C2)F)O[C@H]1[C@@H](C[NH2+]C[C@H]([C@@H]3CCC4=C(O3)C=CC(=C4)F)O)O</smiles> is an organic cation obtained by protonation of the secondary amino function of (S,R,R,R)-nebivolol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S,R,R,R)-nebivolol. It is an enantiomer of a (R,S,S,S)-nebivolol(1+).
The molecule <smiles>[Br-].CCC[N+](CCC)(CCC)CCC</smiles> is A quarternary ammonium bromide salt in which the cation has four propyl substituents around the central nitrogen. It has the role of potassium channel blocker. It is also related to or classified as bromide salt, quaternary ammonium salt.
The molecule <smiles>O=C(N[C@H](C(=O)NCC(O)=O)CC)CCC(=O)C(O)=O</smiles> is A dipeptide that is N-[(2S)-2-aminobutanoyl]glycine in which the terminal amino group has been acylated by formal condensation of the 5-carboxy group of 2-oxopentanedioic acid. It is a conjugate acid of N-(4-carboxy-4-oxobutanoyl)-L-ethylglycylglycine(2-). It is also related to or classified as secondary carboxamide .  It is also related to or classified as dipeptide . It is also related to or classified as oxo dicarboxylic acid.
The molecule <smiles>CCCCCCCCC[C@@H]1[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)C)C)CC(C)C)C(C)C)C</smiles> is an emericellamide derived from N-[(2R,3R)-3-hydroxy-2-methyldodecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group.
The molecule <smiles>C[C@@H]1C[C@H]1\C=C\[C@@H]1C[C@H]1[C@@H]1C[C@H]1[C@@H]1C[C@H]1[C@@H]1C[C@H]1\C=C\C=C\C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1CCC(=O)NC1=O</smiles> is A polyketide that is 5'-amino-5'-deoxy-3,4,5,6-tetrahydrouridine in which one of the hydrogens of the amino group is substituted by a (1E,3E)-1-[(1R,1'R,1''R,1'''R,2S,2'R,2''R,2'''S)-2'''-{(E)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl}[1,1':2',1'':2'',1'''-quater(cyclopropan)]-2-yl]-5-oxopenta-1,3-dien-5-yl group. It is a metabolite isolated from the bacterium, Streptoverticillium fervens and targets the catalytic subunit of the fungal UDP-glycosyltransferase, the first step in the biosynthesis of glycosylphosphatidylinositol (GPI) anchors. It exhibits broad spectrum antifungal activity against several pathogenic fungi including Mucorales. It has the role of antifungal agent. It has the role of bacterial metabolite. It is also related to or classified as secondary carboxamide . It is also related to or classified as polyketide . It is also related to or classified as cyclopropanes, nucleoside analogue, olefinic compound.
The molecule <smiles>ClC1=CC=2NC=3[C@@]4([C@@]5([C@](O)(C6=CC(=O)[C@H]7[C@](OC(=O)C)(C)CO[C@@]6(O7)CC5)CC[C@H]4CC3C2C=C1)C)C</smiles> is Asperindole A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C(N[C@H](C(=O)NCC([O-])=O)CC)CCC(=O)C([O-])=O</smiles> is A dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of N-(4-carboxy-4-oxobutanoyl)-L-ethylglycylglycine. The major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O</smiles> is a ceramide obtained by formal condensation of the carboxy group of tricosanoic acid with the amino group of (4E,14Z)-sphinga-4,14-dienine. It has a role as a Papio hamadryas metabolite. It derives from a tricosanoic acid.
The molecule <smiles>COc1cc(cc(OC)c1OC)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is A trimethoxyflavone that is the 3',4',5'-tri-O-methyl ether of tricetin. Its functional parent is tricetin. It is a conjugate acid of 3',4',5'-O-trimethyltricetin(1-). It is also related to or classified as 3',5'-dimethoxyflavone . It is also related to or classified as trimethoxyflavone, dihydroxyflavone.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4OC</smiles> is (6S,7S,8S)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=C(NC=[NH+]1)C[C@H](C(=O)O)[NH3+]</smiles> is the D-enantiomer of histidinium(2+). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a D-histidinium(1+). It is an enantiomer of a L-histidinium(2+).
The molecule <smiles>CC1=C(O)C(=O)C(CO)=C(C)C1=O</smiles> is A member of the class monohydroxy-1,4-benzoquinones that is 1,4-benzoquinone in which the hydrogens at positions 2, 3, 5 and 6 are replaced by hydroxy, methyl, methyl and hydroxymethyl groups, respectively. It is a secondary metabolite synthesized by several fungi of the Ascomycota phylum. It has the role of fungal metabolite. It is also related to or classified as diol .  It is also related to or classified as monohydroxy-1,4-benzoquinones . It is also related to or classified as beta-hydroxy ketone.
The molecule <smiles>CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=CC=C4)OC=O)SC2)C(=O)O</smiles> is a cephalosporin compound having (R)-O-formylmandelamido and N-methylthiotetrazole side groups. It is used (as the sodium salt) as a progrug for cefamandole. It has a role as an antibacterial agent and a prodrug. It is a cephalosporin and a formate ester. It derives from a cefamandole. It is a conjugate acid of an O-formylcefamandole(1-).
The molecule <smiles>O1C(OC2=CC(CCC3=CC(O)=CC=C3)=CC(O)=C2)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-{3-hydroxy-5-[2-(3-hydroxyphenyl)ethyl]phenoxy}oxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is 1-[(3R,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCNC=O)C[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is the N(6)-formyl derivative of L-lysine. It is a non-proteinogenic L-alpha-amino acid, a member of formamides and a N(6)-acyl-L-lysine.
The molecule <smiles>OC(CC1=CC(OC)=C(O)C=C1)CCC(O)=O</smiles> is 4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)pentanoic acid. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[I-].CC[N+](C)(C)C</smiles> is A quarternary ammonium salt whose basic unit comprises an ethyltrimethylammonium cation and an iodide anion. It is also related to or classified as iodide salt, quaternary ammonium salt.
The molecule <smiles>CNNC</smiles> is a member of the class of hydrazines that is hydrazine in which one of the hydrogens attached to each nitrogen is replaced by a methyl group. A powerful DNA alkylating agent and carcinogen, it is used to induce colon cancer in laboratory rats and mice. It has a role as a carcinogenic agent and an alkylating agent. It is a conjugate base of a 1,2-dimethylhydrazine(2+).
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C</smiles> is LSM-40924. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C=Nc1ccc(Cc2ccccc2)cc1</smiles> is an isocyanate that is the 4-isocyanato derivative of diphenylmethane. It has the role of allergen. It is also related to or classified as isocyanates.
The molecule <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C(OC)=C1C3=CC=C(O)C=C3</smiles> is 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7,8-tetramethoxy-4H-chromen-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C</smiles> is a fatty acid ester that is mevastatin carrying an additional methyl group on the carbobicyclic skeleton. It is used in as an anticholesteremic drug and has been found in fungal species such as Aspergillus terreus and Pleurotus ostreatus (oyster mushroom). It has a role as an Aspergillus metabolite, a prodrug, an anticholesteremic drug and an antineoplastic agent. It is a polyketide, a statin (naturally occurring), a member of hexahydronaphthalenes, a delta-lactone and a fatty acid ester. It derives from a (S)-2-methylbutyric acid and a mevastatin.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> is N-[(3S,9R,10S)-9-[[[anilino(oxo)methyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[Br-].CC(=O)OCC[N+](C)(C)C</smiles> is the bromide salt of acetylcholine. It is also related to or classified as bromide salt, quaternary ammonium salt.