mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[NH3+]CCc1c[nH]c2ccc(O)cc12</smiles> is an ammonium ion that is the conjugate acid of serotonin; major species at pH 7.3. It has the role of human metabolite. It is a conjugate acid of serotonin. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[NH4+].C1(=NC=C(C=C1C(=O)[O-])COC)C=2NC([C@@](N2)(C)C(C)C)=O</smiles> is an ammonium salt resulting from the formal reaction of the carboxy group of (R)-imazamox with 1 mol eq. of ammonia. It is also related to or classified as ammonium salt.
The molecule <smiles>C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a brassinosteroid that is 5alpha-campestane bearing an oxo substituent at position 3. It has a role as a plant metabolite. It is a brassinosteroid and a 3-oxo-5alpha-steroid. It derives from a hydride of a 5alpha-campestane.
The molecule <smiles>CCC/C=C/C=C/C(CC(=O)O)O</smiles> is a hydroxy monocarboxylic acid that is deca-4,6-dienoic acid substituted by a hydroxy group at position 3 (the 4E,6E-stereoisomer). It has a role as a metabolite. It is a conjugate acid of a (4E,6E)-3-hydroxydeca-4,6-dienoate.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)C(=O)O)O)O)O)O</smiles> is a glycosylglucopyranuronic acid consisting of beta-D-xylosyl and beta-D-glucuronic acid residues joined by a (1->3) glycosidic linkage. It is a carbohydrate acid and a glycosylglucopyranuronic acid. It derives from a beta-D-glucuronic acid and a beta-D-xylose.
The molecule <smiles>[H][C@@]12Cc3cn(C)c4cccc(c34)[C@@]1([H])C[C@@H](CNC(=O)OCc1ccccc1)CN2C</smiles> is an ergoline alkaloid that is the N-benzyloxycarbonyl derivative of lysergamine. A 5-HT2 antagonist. Also 5-HT1 antagonist and 5-HT1D ligand. Has moderate affinity for 5-HT6 and high affinity for 5-HT7. It has the role of geroprotector. It has the role of serotonergic antagonist. It has the role of dopamine agonist. It is also related to or classified as carbamate ester, ergoline alkaloid.
The molecule <smiles>CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C</smiles> is a 5alpha-androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents. It has a role as a neuromuscular agent, a muscle relaxant and a drug allergen. It is an androstane, a 3alpha-hydroxy steroid, a quaternary ammonium ion, an acetate ester, a member of morpholines and a tertiary amino compound. It derives from a hydride of a 5alpha-androstane.
The molecule <smiles>C\C=C(\C)C(=O)OCC(=C)c1ccc(C)cc1O</smiles> is 9-O-angeloyl-8,10-dehydrothymol. It has the role of metabolite. It is also related to or classified as olefinic compound.
The molecule <smiles>[NH3+]C(CC([O-])=O)CC([O-])=O</smiles> is A beta-amino-acid anion that is the conjugate base of isoglutamic acid, obtained by deprotonation of the carboxy groups and protonation of the amino group; major species at pH 7.3. It is also related to or classified as beta-amino-acid anion.
The molecule <smiles>C1[C@@H](N=C(N[C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\\NC(=O)N)/C(=O)N2)CO)CO)NC(=O)C[C@H](CCCN)N</smiles> is a cyclic peptide antibiotic produced by the actinomycete Streptomyces puniceus, used in the treatment of tuberculosis. It has a role as an antitubercular agent. It is a peptide antibiotic and a heterodetic cyclic peptide. It is a conjugate base of a viomycin(3+).
The molecule <smiles>COC1=C(OC)C(=O)c2ccccc2C1=O</smiles> is A naphthoquinone that is 1,4-naphthoquinone bearing two methoxy substituents at positions 2 and 3. Redox-cycling agent that induces intracellular superoxide anion formation and, depending on the concentration, induces cell proliferation, apoptosis or necrosis. Used to study the role of ROS in cell toxicity, apoptosis, and necrosis. Its functional parent is 1,4-naphthoquinone. It is also related to or classified as 1,4-naphthoquinones.
The molecule <smiles>CC(=C(C)CC[C@]1([C@@H](CC2=C(N1)C=CC(=C2)C(=O)N)Cl)COC)C</smiles> is a quinoline alkaloid that is 1,2,3,4-tetrahydroquinoline-6-carboxamide substituted by a chloro group at position 3 and a 3,4-dimethylpent-3-en-1-yl and a methoxymethyl group at position 2 (the 2R,3R stereoisomer). Isolated from the culture broth of Streptomyces nitrosporeus 30643, it exhibits inhibitory potential against lipid peroxidation and anti-HSV activity. It has a role as a metabolite, a radical scavenger and an anti-HSV agent. It is a quinoline alkaloid, an organochlorine compound, an ether and a member of benzamides.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-di-octadecadienoyl-sn-glycero-3-phosphocholine in which the double bonds in each fatty acyl group are at positions 9 and 12 and have Z configuration. It derives from a linoleic acid.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O</smiles> is A member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a hydroxy group at position 5 and a 2,4,6,8-tetrahydroxytricosyl group at position 6. It has been isolated from Cryptocarya species. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as pentol . It is also related to or classified as 2-pyranones.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCO</smiles> is A long-chain primary fatty alcohol that is docosane substituted by a hydroxy group at position 1. It is a non-prescription medicine approved by the FDA to shorten healing time of cold sores. It has the role of antiviral drug. It has the role of plant metabolite.  It is also related to or classified as long-chain primary fatty alcohol . It is also related to or classified as docosanol.
The molecule <smiles>C1COCCOCCO1</smiles> is A crown ether that is cyclononane in which the carbon atoms at positions 1, 4, and 7 have been replaced by oxygen atoms. It is also related to or classified as saturated organic heteromonocyclic parent, crown ether.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O[C@H]([C@H](CO)NC(=O)C)[C@H]([C@@H](CO)O)O)CO)O)CO)O)O</smiles> is a glycosyl alditol derivative consisting of 2-acetamido-2-deoxy-D-glucopyranose, D-galactopyranose and 2-acetamido-2-deoxy-D-galactitol residues joined in sequence by (1->3) glycosidic bonds. It is a glycosyl alditol derivative, a member of acetamides and a partially-defined glycan. It derives from a N-acetyl-D-galactosaminitol.
The molecule <smiles>[H][C@]1(CC[C@H](NC)c2ccccc12)c1ccc(Cl)c(Cl)c1</smiles> is A member of the class of tetralins that is tetralin which is substituted at positions 1 and 4 by a methylamino and a 3,4-dichlorophenyl group, respectively (the S,S diastereoisomer). A selective serotonin-reuptake inhibitor (SSRI), it is administered orally as the hydrochloride salt as an antidepressant for the treatment of depression, obsessive-compulsive disorder, panic disorder and post-traumatic stress disorder. It has the role of antidepressant. It has the role of serotonin uptake inhibitor. It is also related to or classified as dichlorobenzene . It is also related to or classified as tetralins, secondary amino compound.
The molecule <smiles>C[C@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])C3=C(C2(C)C)NC4=CC=CC=C43)C=C</smiles> is a tetracyclic indole alkaloid that is produced by the Stigonematales genus of cyanobacteria. It has a role as a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound and a fischerindole alkaloid.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H](C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O)OC(C)=O</smiles> is A member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a hydroxy group at position 5 and a 10-(acetyloxy)-2,4,6,8-tetrahydroxypentacosyl group at position 6.It has been isolated from Cryptocarya species. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as pentol . It is also related to or classified as acetate ester . It is also related to or classified as 2-pyranones.
The molecule <smiles>S1(SC=C2C1=C(N(C=O)C)C(=O)N2)(=O)=O</smiles> is Pyrroloformamide D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O</smiles> is a member of the class of carbazoles that is an adrenergic antagonist with non-selective beta- and alpha-1 receptor blocking properties which helps in the management of congestive heart failure. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, an alpha-adrenergic antagonist, a vasodilator agent and a cardiovascular drug. It is a member of carbazoles, a secondary alcohol and a secondary amino compound.
The molecule <smiles>O[C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](C[C@H]3C)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)C</smiles> is 7a,17-dimethyl-5b-Androstane-3a,17b-diol. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>[H][C@]1(CC[C@H]([NH2+]C)c2ccccc12)c1ccc(Cl)c(Cl)c1</smiles> is an ammonium ion resulting from the protonation of the amino group of sertraline. It is a conjugate acid of sertraline. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CN\\1C2=CC=CC=C2O/C1=C/C3=CC=[N+](C=C3)CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]4=CC=C(C=C4)/C=C\\5/N(C6=CC=CC=C6O5)C.[I-].[I-].[I-].[I-]</smiles> is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a PoPo-1(4+).
The molecule <smiles>CC1=C(C=CC(=C1)Cl)OCCCC(=O)O</smiles> is a monocarboxylic acid that is butyric acid substituted by a 2-methyl-4-chlorophenoxy group at position 4. It has a role as a xenobiotic, an environmental contaminant and a phenoxy herbicide. It is an aromatic ether, a member of monochlorobenzenes and a monocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O</smiles> is A member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a hydroxy group at position 5 and a 2,4,6,8,10-pentahydroxypentacosyl group at position 6. It has been isolated from Cryptocarya species. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as hexol . It is also related to or classified as 2-pyranones.
The molecule <smiles>[Ca++].[O-]S([O-])(=O)=O</smiles> is calcium sulfate. It is also related to or classified as inorganic calcium salt, calcium salt.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCOP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a fully saturated D-mannose polyisoprenoid phosphoglycolipid (C32 chain-length) obtained from Mycobacterium tuberculosis. It is a glycophospholipid and a mannose phosphate.
The molecule <smiles>CCCCCC(=O)C1=C(C(=C(C(=C1O)Cl)[O-])Cl)O</smiles> is a phenolate anion resulting from removal of the proton from the phenolic hydroxy group of (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one that is para to the hexanoyl group. The major structure at pH 7.3. It is a conjugate base of a (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one.
The molecule <smiles>CC1=C2C=C(C=C(C2=CC=C1)C(=O)O)[O-]</smiles> is a member of the class of naphthoates that is 1-naphthoate substituted at positions 3 and 5 by hydroxy and methyl groups respectively; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-hydroxy-5-methyl-1-naphthoic acid.
The molecule <smiles>C[C@]12[C@@H]3CC[C@@H](O3)[C@@]1(C)C(=O)OC2=O</smiles> is A monoterpenoid with an epoxy-bridged cyclic dicarboxylic anhydride structure secreted by many species of blister beetle, and most notably by the Spanish fly, Lytta vesicatoria.  Natural toxin inhibitor of protein phosphatases 1 and 2A. It has the role of herbicide. It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor. It is also related to or classified as monoterpenoid, cyclic dicarboxylic anhydride.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=CC(=NC4=O)N)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=NC7=C6N=C(NC7=O)N)OP(=O)(O)OC[C@@H]8[C@H](C[C@@H](O8)N9C=CC(=NC9=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)O</smiles> is a single-stranded DNA oligonucleotide comprised of five deoxyadenosine, five deoxycytidine, five thymidine and four deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence CTGCAGAATTCTGGTACCA.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H]1CC=CC(=O)O1)OC(C)=O</smiles> is A member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a 10-(acetyloxy)-2,4,6,8-tetrahydroxypentacosyl group at position 6.It has been isolated from Cryptocarya species. It has the role of plant metabolite.  It is also related to or classified as acetate ester . It is also related to or classified as tetrol, 2-pyranones.
The molecule <smiles>O[C@H]1CN[C@@H]([C@@H]1O)C(O)=O</smiles> is A L-proline derivative that is L-proline substituted by hydroxy groups at positions 3 and 4 (the 3S,4S diastereoisomer). It is also related to or classified as dihydroxyproline, dihydroxypyrrolidine, non-proteinogenic L-alpha-amino acid, L-proline derivative, pyrrolidinemonocarboxylic acid.
The molecule <smiles>CS(=O)CCCCCCCCN=C=S</smiles> is a member of the class of isothiocyanates that is octyl isothiocyanate in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite and an allelochemical. It is an isothiocyanate and a sulfoxide. It derives from a hydride of an octane.
The molecule <smiles>CC(=C)C(CCC(=O)C)CC(=O)O</smiles> is a 6-oxo monocarboxylic acid that is heptanoic acid bearing isopropenyl and oxo substituents at positions 3 and 6 respectively. It derives from a heptanoic acid. It is a conjugate acid of a 3-isopropenyl-6-oxoheptanoate.
The molecule <smiles>C[C@@H]([C@@H](CC(=O)C(=O)O)O)O</smiles> is a ketoaldonic acid that is rhamnonic acid which is lacking the 3-hydroxy group, has a keto group at the 2-position and L-configuration. It is a ketoaldonic acid and a hexonic acid. It derives from a rhamnonic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-L-rhamnonate.
The molecule <smiles>N[C@@H](CCCCB(O)O)C(O)=O</smiles> is l-Norleucine substituted at C-6 with a borono group. Its functional parent is L-norleucine. It is a conjugate acid of (S)-2-amino-6-boronohexanoate. It is also related to or classified as organoboron compound, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CC1=C(CC(O)=O)c2cc(F)ccc2C\1=C/c1ccc(cc1)S(C)=O</smiles> is A monocarboxylic acid that is 1-benzylidene-1H-indene which is substituted at positions 2, 3, and 5 by methyl, carboxymethyl, and fluorine respectively, and in which the phenyl group of the benzylidene moiety is substituted at the para position by a methylsulfinyl group. It is a prodrug for the corresponding sulfide, a non-steroidal anti-inflammatory drug, used particularly in the treatment of acute and chronic inflammatory conditions. It has the role of non-steroidal anti-inflammatory drug. It has the role of analgesic. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It has the role of antineoplastic agent. It has the role of prodrug. It has the role of tocolytic agent. It has the role of apoptosis inducer. Its functional parent is acetic acid. It is also related to or classified as sulfoxide .  It is also related to or classified as organofluorine compound . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CC1=C(N(C2=NC(=NC(=O)C2=N1)[O-])C[C@@H]([C@@H]([C@@H](CO)O)O)O)C</smiles> is the anion formed from 6,7-dimethyl-8-(1-D-ribityl)lumazine by removal of a proton from the nitrogen at position 3 (i.e. between the oxo groups). It is the major species at physiological pH. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a 6,7-dimethyl-8-(1-D-ribityl)lumazine.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H]1CC=CC(=O)O1</smiles> is A member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a 2,4,6,8,10-pentahydroxypentacosyl group at position 6. It has been isolated from Cryptocarya species. It has the role of plant metabolite. It is also related to or classified as pentol . It is also related to or classified as 2-pyranones.
The molecule <smiles>CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl</smiles> is an imidazolidine-2,4-dione in which the nitrogen at position 1 is substituted by an N-(isopropyl)carboxamide group while that at position 3 is substituted by a 3,5-dichlorophenyl group. A contact fungicide, it blocks the growth of the fungal mycelium and inhibits the germination of fungal spores. It is used on fruit and vegetable crops affected by various fungal diseases. It is also used as a nematicide. It has a role as a nematicide and an antifungal agrochemical. It is an imidazolidine-2,4-dione, a member of ureas, a member of benzenes, an imidazole fungicide and a dichlorophenyl dicarboximide fungicide.
The molecule <smiles>C=1(C=CC=CC1N)S/C(=C(/C(/C#N)=C(/SC=2C(=CC=CC2)N)\N)\C#N)/N</smiles> is an aryl sulfide that is (2Z,3Z)-bis[amino(sulfanyl)methylidene]butanedinitrile in which the sulfanyl hydrogens are replaced by 2-aminophenyl groups. An inhibitor of mitogen-activated protein kinase that also exhibits anti-cancer properties. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of vasoconstrictor agent. It has the role of osteogenesis regulator. It has the role of apoptosis inducer. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor.  It is also related to or classified as enamine .  It is also related to or classified as dinitrile . It is also related to or classified as aryl sulfide, substituted aniline.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>COc1cc(cc(OC)c1O)[C@@H]1[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)Cc2cc(OC)c(O)c(OC)c12</smiles> is (2S,3R,4S)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinol. It has the role of metabolite. It is also related to or classified as lignan .
The molecule <smiles>CCCCCCCCCCCC(=O)NCCS(=O)(=O)O</smiles> is a fatty acid-taurine conjugate derived from dodecanoic acid. It has a role as a mouse metabolite. It derives from a dodecanoic acid. It is a conjugate acid of a N-dodecanoyltaurine(1-).
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CC=C4Cl)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 2-chlorobenzoyl-AMP; major microspecies at pH 7.3. Its functional parent is 2-chlorobenzoate. Its functional parent is adenosine 5'-monophosphate(2-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O)O</smiles> is a prostaglandin Falpha obtained by formal oxidation of the 15-hydroxy group of prostaglandin F2alpha. It derives from a prostaglandin F2alpha. It is a conjugate acid of a 15-oxoprostaglandin F2alpha(1-).
The molecule <smiles>C[C@]12CCCC(O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O</smiles> is an organic heteropentacyclic compound that is 3,4,5,6-tetrahydro-2H-2,6-epoxyanthra[2,3-b]oxocine-8,13-dione substituted at position 2 by a methyl group and at positions 7, 9 and 11 by hydroxy groups (the S,S-diastereomer) It has a role as a fungal metabolite. It is an organic heteropentacyclic compound, a polyketide, a cyclic ketal and a polyphenol.
The molecule <smiles>[NH3+][C@H](C([O-])=O)C(=O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is a dianionic form of (2S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of (2S)-2-amino-3-oxo-4-(phosphonatooxy)butanoate(3-). It is also related to or classified as alpha-amino-acid anion, organophosphate oxoanion.
The molecule <smiles>C(COCC(CO)[NH3+])[C@@H](C(=O)[O-])[NH3+]</smiles> is if you can find information about the stereoconfiguration of the second amino group, you are very welcome to add it.
The molecule <smiles>COc1cc(cc(OC)c1O)[C@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO)Cc2cc(OC)c(O)c(OC)c12</smiles> is (2R,3S,4R)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinol. It has the role of metabolite. It is also related to or classified as lignan .
The molecule <smiles>CCCCCOC(=O)Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O</smiles> is A carbamate ester that is cytidine in which the hydrogen at position 5 is replaced by fluorine and in which the amino group attached to position 4 is converted into its N-(penyloxy)carbonyl derivative. Capecitabine is a antineoplastic agent used in the treatment of cancers. It has the role of antimetabolite. It has the role of antineoplastic agent. It has the role of prodrug.   It is also related to or classified as organofluorine compound . It is also related to or classified as carbamate ester, cytidines.
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\\CC/C(=C\\CC/C(=C\\COP(=O)(O)O[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl phosphate consisting of beta-D-ribose attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a trans,octacis-decaprenylphospho-beta-D-ribofuranose(1-).
The molecule <smiles>[C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=C(C(=C6)OC)OC)=O)[H])[H])[H])[H]</smiles> is A monoterpenoid indole alkaloid with formula C24H28N2O3, originallly isolated from the seeds of Strychnos nux-vomica. It has the role of plant metabolite.      It is also related to or classified as delta-lactam . It is also related to or classified as aromatic ether, cyclic ketone, tertiary amino compound, organic heterohexacyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>CC(C)CCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])[O-])[NH3+])O</smiles> is an anionic phospholipid that is the conjugate base of 15-methylhexadecasphinganine 1-phosphate, having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It is a conjugate base of a 15-methylhexadecasphinganine 1-phosphate.
The molecule <smiles>C/C(=C/C(=O)O)/C=C/[C@@]1([C@@]2(CC(=O)C[C@]1(OC2)C)C)O</smiles> is an apo carotenoid sesquiterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It has a role as a metabolite. It is a conjugate acid of a phaseic acid anion.