mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)([O-])[O-])O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)([O-])[O-])O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)O)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A oxoanion obtained via deprotonation of the carboxy, phosphate and diphosphate OH groups of lipid A-core 1-diphosphate. It is a conjugate base of a lipid A-core 1-diphosphate.
The molecule <smiles>N=C=[Te]</smiles> is isotellurocyanic acid. It is a conjugate acid of tellurocyanate. It is also related to or classified as hydracid .
The molecule <smiles>[TeH]C#N</smiles> is tellurocyanic acid. It is a conjugate acid of tellurocyanate. It is also related to or classified as hydracid . It is also related to or classified as one-carbon compound.
The molecule <smiles>C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)O2</smiles> is a monosaccharide derivative of platensimycin isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of phenols, a monosaccharide derivative, a monocarboxylic acid, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.
The molecule <smiles>CC(C)OC1=C(OC(=O)NCCCC(O)=O)C=CC=C1</smiles> is PRNB. It has the role of hapten. It is also related to or classified as carbamate ester, monocarboxylic acid, aromatic ether.
The molecule <smiles>Cc1cc(O)c2C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc3C(=O)c2c1</smiles> is A beta-D-glucoside in which the aglycone species is chrysophanol, the glycosidic linkage being to the hydroxy group at C-8. Its functional parent is chrysophanol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as monohydroxyanthraquinone.
The molecule <smiles>CC(C)CCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)N)O</smiles> is a phosphosphingolipid that is 15-methylhexadecasphing-4-enine substituted at position 1 by a phosphocholine moiety It is a member of phosphocholines, a phosphosphingolipid and an ammonium betaine. It derives from a 15-methylhexadecasphing-4-enine. It is a conjugate base of a 15-methylhexadecasphing-4-enine-1-phosphocholine(1+).
The molecule <smiles>CC1(C)CC2=CC=CC(OC(=O)NCCCC(O)=O)=C2O1</smiles> is BFNB. It has the role of hapten. It is also related to or classified as carbamate ester, monocarboxylic acid, 1-benzofurans.
The molecule <smiles>C1=CC=C(C=C1)C(CN)O</smiles> is the simplest member of the class of phenylethanolamines that is 2-aminoethanol bearing a phenyl substituent at the 1-position. The parent of the phenylethanolamine class. It has a role as a human metabolite. It is a conjugate base of a phenylethanolaminium.
The molecule <smiles>CC1(C)CC2=CC=CC(OC(=O)NCCC(O)=O)=C2O1</smiles> is BFNP. It has the role of hapten. It is also related to or classified as beta-alanine derivative, carbamate ester, monocarboxylic acid, 1-benzofurans.
The molecule <smiles>OC[C@H]1O[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion that is the dianion of beta-D-glucose 1-phosphate arising from deprotonation of both phosphate OH groups. It has the role of fundamental metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)[C@H](C)CCCC(C)C</smiles> is the (9Z,12Z)-stereoisomer of cholesteryl octadeca-9,12-dienoate. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is linoleic acid. It is also related to or classified as CE(18:2) . It is also related to or classified as cholesteryl octadeca-9,12-dienoate .
The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O</smiles> is a D-altropyranose in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is an enantiomer of an alpha-L-altropyranose.
The molecule <smiles>CSC1=C(C)C=C(OC(=O)NCCC(O)=O)C=C1C</smiles> is MXNP. It has the role of hapten.     It is also related to or classified as methyl sulfide . It is also related to or classified as beta-alanine derivative, carbamate ester, monocarboxylic acid, aryl sulfide.
The molecule <smiles>C=1(C2=C(C=C3C1OCO3)C[C@@H]([C@@H](CC4=C2C(=C(C(=C4)OC)OC)OC)C)C)OC</smiles> is an organic heterotetracyclic compound that is found in Fructus Schisandrae and Schisandra chinensis. It has the role of antioxidant. It has the role of antilipemic drug. It has the role of hepatoprotective agent. It has the role of neuroprotective agent. It has the role of anti-asthmatic agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inhibitor. It has the role of nephroprotective agent. It has the role of plant metabolite. It is also related to or classified as aromatic ether, oxacycle, organic heterotetracyclic compound, cyclic acetal.
The molecule <smiles>O=C(NC1=CC=C(C=C1)CC(NC)C)CCCCCS</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 6-sulfanylhexanoic acid with the primary amino group of 4-[(2S)-2-(methylamino)propyl]aniline. It has the role of hapten. It is also related to or classified as secondary carboxamide .  It is also related to or classified as thiol . It is also related to or classified as benzenes, secondary amino compound, aromatic amide.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/16:0). It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(O)=O</smiles> is an octadecadienoic acid in which the two double bonds are at positions 9 and 12 and have Z (cis) stereochemistry. It has the role of plant metabolite. It has the role of Daphnia galeata metabolite. It has the role of algal metabolite. It is a conjugate acid of linoleate. It is also related to or classified as octadecadienoic acid, omega-6 fatty acid.
The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C(O)=O</smiles> is 2-dehydro-L-idonic acid. Its functional parent is L-gulonic acid. Its functional parent is L-idonic acid. It is a conjugate acid of 2-dehydro-L-idonate. It is also related to or classified as ketoaldonic acid.
The molecule <smiles>C(CS(O)(=O)=O)N</smiles> is an amino sulfonic acid that is the 2-amino derivative of ethanesulfonic acid. It is a naturally occurring amino acid derived from  methionine and cysteine metabolism. An abundant component of fish- and meat-based foods, it has been used as an oral supplement in the treatment of disorders such as cystic fibrosis and hypertension. It has the role of antioxidant. It has the role of nutrient. It has the role of radical scavenger. It has the role of glycine receptor agonist. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of 2-aminoethanesulfonate. It is also related to or classified as amino sulfonic acid.
The molecule <smiles>C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[Mg+2]</smiles> is a magnesium salt composed of magnesium and dibasic citrate ions in a 1:1 ratio. It has a role as a laxative and a food acidity regulator. It contains a 3-carboxy-3-hydroxypentanedioate.
The molecule <smiles>CSC1=C(C)C=C(OC(=O)NCCCCCC(O)=O)C=C1C</smiles> is MXNH. It has the role of hapten.    It is also related to or classified as methyl sulfide . It is also related to or classified as carbamate ester, monocarboxylic acid, aryl sulfide.
The molecule <smiles>C1(=C(C=CC=C1)O)C(=O)[O-].C[N+](CCO)(C)C</smiles> is Choline salicylate. Its functional parent is salicylic acid. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCC/C=C\\C/C=C\\CCCCC</smiles> is a galactoglycerolipid that consists of 1,2-diacyl-sn-glycerol having (7Z,10Z)-hexadecadienoyl and linoleoyl as the acyl groups and a beta-D-galactopyranosyl residue attached at position 3. It has been found in Daphnia pulex and exhibits cytotoxic activity. It has a role as an antineoplastic agent and a Daphnia pulex metabolite. It is a monosaccharide derivative and a beta-D-galactopyranosyl diglyceride.
The molecule <smiles>C1=CC=C(C(=C1)/C=C\\C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a beta-D-glucoside consisting of cis-2-coumaric acid having a beta-D-glucosyl residue attached to the phenolic hydroxy group. It derives from a cis-2-coumaric acid. It is a conjugate acid of a 2-(beta-D-glucosyloxy)-cis-cinnamate.
The molecule <smiles>O=C1NC(=C([C@@H]2[C@@H]([C@@H](C(=O)O)NC2)CC(=O)O)C=C1)C(=O)O</smiles> is Acromelic acid B. It is also related to or classified as proline derivative, dicarboxylic acid, pyrrolidinecarboxylic acid.
The molecule <smiles>CSC1=C(C)C=C(OC(=O)NCCCC(O)=O)C=C1C</smiles> is MXNB. It has the role of hapten.    It is also related to or classified as methyl sulfide . It is also related to or classified as carbamate ester, monocarboxylic acid, aryl sulfide.
The molecule <smiles>OC(=O)[C@H]1CCC=N1</smiles> is A 1-pyrroline-5-carboxylic acid in which the chiral centre has R configuration. It is a conjugate acid of (R)-1-pyrroline-5-carboxylate. It is also related to or classified as 1-pyrroline-5-carboxylic acid .
The molecule <smiles>CS(=O)(=O)C1=CC(=C(C=C1)C(=C2C(=O)[C@@H]3CC[C@@H](C3)C2=O)O)Cl</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 an enantiomer of a (1S,5R)-benzobicyclon hydrolysate.
The molecule <smiles>O=P(OCC[N+](C)(C)C)(OC[C@H](N)[C@@H](CCCCCCCCCCCCCCC)O)[O-]</smiles> is A phosphosphingolipid consisting of sphinganine having a phosphocholine group attached to its primary hydroxyl group. It has the role of marine metabolite. Its functional parent is sphinganine. It is also related to or classified as ammonium betaine, phosphosphingolipid, phosphocholines.
The molecule <smiles>NNC(=O)C1=CC=C(O)C=C1</smiles> is A carbohydrazide obtained by formal condensation of the carboxy group of 4-hydroxybenzoic acid with hydrazine. Its functional parent is 4-hydroxybenzoic acid. It is also related to or classified as phenols . It is also related to or classified as carbohydrazide .
The molecule <smiles>O(C[C@H](COP([O-])(=O)OC[C@H](COC(CCCCCCCCCCCCC)=O)O)O)C(CCCCCCCCCCCCC)=O</smiles> is 1-myristoyl-sn-glycero-3-phospho-(3'-myristoyl-1'-sn-glycerol)(1-). Its functional parent is tetradecanoate. It is also related to or classified as (R,S)-2,2'-lysobisphophatidate(1-) .
The molecule <smiles>C1=CC(=C(C=C1CC(C(=O)[O-])O)O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-(3,4-dihydroxyphenyl)lactic acid; major species at pH 7.3. It is a conjugate base of a 3-(3,4-dihydroxyphenyl)lactic acid.
The molecule <smiles>Cc1cc(O)c2C(=O)c3c(O)cccc3Cc2c1</smiles> is chrysophanol-9-anthrone. Its functional parent is anthralin. It is also related to or classified as anthracenes.
The molecule <smiles>OC1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C(O)=O</smiles> is the pyranose form of D-mannonic acid. It is also related to or classified as D-mannonic acid .
The molecule <smiles>CCOC(=O)CCN(CC1=CC=CC=C1)SN(C)C(=O)O/N=C(/C)\\SC</smiles> is a carbamate ester and an ethyl ester. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and a nematicide.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO</smiles> is A 2-aminooctadecane-1,3-diol having (2S,3R)-configuration. It has the role of EC 2.7.11.13 (protein kinase C) inhibitor. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as 2-aminooctadecane-1,3-diol .
The molecule <smiles>CC(C)C1CCC2(C1)C(C)CCCC2C</smiles> is vetispirane.  It is also related to or classified as sesquiterpene . It is also related to or classified as spiro compound, terpenoid fundamental parent.
The molecule <smiles>C1CC(=N)N(C1)CC2=C(C(=O)NC(=O)N2)Cl.Cl</smiles> is a hydrochloride obtained by combining tipiracil with one equivalent of hydrochloric acid. Used in combination with trifluridine, a nucleoside metabolic inhibitor, for treatment of advanced/relapsed unresectable colorectal cancer. It has a role as an antineoplastic agent and an EC 2.4.2.4 (thymidine phosphorylase) inhibitor. It is a hydrochloride and an iminium salt. It contains a tipiracil(1+).
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)C</smiles> is hopane. It is also related to or classified as triterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>[O-]C(=O)CCCc1ccccc1</smiles> is A carboxylic acid anion obtained by the removal of proton from the carboxy group of  4-phenylbutyric acid. It is also related to or classified as carboxylic acid anion .
The molecule <smiles>CCCCCCCCC(O)CCCO</smiles> is A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 4. It is also related to or classified as medium-chain primary fatty alcohol . It is also related to or classified as secondary fatty alcohol . It is also related to or classified as dodecanediol .
The molecule <smiles>Cc1c(CC(CO)CO)[nH]c(=O)[nH]c1=O</smiles> is A pyrimidone that is thymine in which the hydrogen at position 6 is substituted by a 1,3-dihydroxyisobutyl group. Its functional parent is thymine. It is also related to or classified as pyrimidone.
The molecule <smiles>C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C</smiles> is a p-menthan-3-ol which has (1R,2S,5R)-stereochemistry. It is the most common naturally occurring enantiomer. It has a role as an antipruritic drug, an antitussive and an antispasmodic drug. It is an enantiomer of a (+)-menthol.
The molecule <smiles>CCCCCCCCCC(O)CCO</smiles> is A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 3. It is also related to or classified as medium-chain primary fatty alcohol . It is also related to or classified as secondary fatty alcohol . It is also related to or classified as dodecanediol .
The molecule <smiles>Nc1ccccc1</smiles> is A primary arylamine in which an amino functional group is substituted for one of the benzene hydrogens.  It is also related to or classified as primary arylamine . It is also related to or classified as anilines.
The molecule <smiles>C1=C(OC(=C1)C(=O)OCCO)C(=O)[O-]</smiles> is an ionic polymer resulting from the deprotonation of the terminal carboxy groups of poly(2,5-ethylene furandicarboxylate) polymer. The structure of the conjugated acid CHEBI:55310 is not following the current format It is a conjugate base of a poly(2,5-ethylene furandicarboxylate).
The molecule <smiles>CC(=O)NC=C(C(CO)C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by removal of a proton from both of the carboxylic acid groups of 3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid. Its functional parent is succinate(2-). It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>OC(=O)C1=CC2=CC(O)=C(O)C=C2C(=N1)C(=O)C1=CC=C(O)C(O)=C1</smiles> is an isoquinoline substituted by 3,4-dihydroxybenzoyl, carboxy, hydroxy, and hydroxy groups at positions 1, 3, 6, and 7, respectively. It is a potent inhibitor of insulin-like growth factor-1 binding protein (IGFBP). It has the role of insulin-like growth factor-binding protein inhibitor. It is also related to or classified as isoquinolines, benzenediols, tetrol, hydroxy monocarboxylic acid, aromatic ketone.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C([O-])=O</smiles> is pentaanion of (3S)-citramalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has the role of human metabolite. It is also related to or classified as citramalyl-CoA(5-) .
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O[C@H]3[C@@H]([C@@](CO3)(C)CO)O)O[C@@H]4[C@@H]([C@H]([C@@H](O[C@H]4O[C@@H]5[C@H]([C@H](CO[C@H]5OC(=O)[C@@]67CC[C@@]8(C(=CC[C@H]9[C@]8(C[C@H]([C@@H]1[C@@]9(C[C@@H]([C@@H]([C@@]1(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)C)O)C)[C@@H]6CC(CC7)(C)C)C)O)O)C)O)O)O)O)O)O</smiles> is a triterpenoid saponin that consists of protobassic acid as the aglycone moiety. Isolated from the barks of Madhuca indica, it exhibits radical scavenging activity. It has a role as a radical scavenger and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a protobassic acid.
The molecule <smiles>C1=CC(=CC=C1CC(=O)NCC(=O)O)O</smiles> is phenylacetylglycine hydroxylated at the phenyl C-4 position. It has a role as a mouse metabolite. It is a monocarboxylic acid amide, a monocarboxylic acid and a N-acylglycine. It derives from a phenylacetylglycine.
The molecule <smiles>CCCCCCCC(O)CCCCO</smiles> is A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 5. It is also related to or classified as medium-chain primary fatty alcohol . It is also related to or classified as secondary fatty alcohol . It is also related to or classified as dodecanediol .
The molecule <smiles>I[I+]</smiles> is diiodine(.1+). It is also related to or classified as inorganic radical cation, diatomic iodine.
The molecule <smiles>[H][C@]1(CCNC[C@H]1COc1ccc2OCOc2c1)c1ccc(F)cc1</smiles> is A benzodioxole that consists of piperidine bearing 1,3-benzodioxol-5-yloxy)methyl and 4-fluorophenyl substituents at positions 3 and 4 respectively; the (3S,4R)-diastereomer. Highly potent and selective 5-HT uptake inhibitor that binds with high affinity to the serotonin transporter (Ki = 0.05 nM). Ki values are 1.1, 350 and 1100 nM for inhibition of [3H]-5-HT, [3H]-l-NA and [3H]-DA uptake respectively. Displays minimal affinity for alpha1-, alpha2- or beta-adrenoceptors, 5-HT2A, 5-HT1A, D2 or H1 receptors at concentrations below 1000 nM, however displays weak affinity for muscarinic ACh receptors (Ki = 42 nM). Antidepressant and anxiolytic in vivo. It has the role of antidepressant. It has the role of anxiolytic drug. It has the role of P450 inhibitor. It has the role of hepatotoxic agent. It has the role of serotonin uptake inhibitor.    It is also related to or classified as monofluorobenzenes . It is also related to or classified as piperidines, aromatic ether, benzodioxoles.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H](CO)[C@H]([C@H](CO)O)O)CO)O)O</smiles> is an amino disaccharide consisting of N-acetyl-D-glucosamine attached to D-ribitol via a beta-(1->4)-linkage; epitope of Staphylococcus aureus. It has a role as an epitope.
The molecule <smiles>CC(=O)O.C(=N)(N)N</smiles> is an organic salt obtained by combining guanidine with one molar equivalent of acetic acid. It is also related to or classified as organic salt.
The molecule <smiles>CCCCCCCC(O)CCCCCC</smiles> is A secondary fatty alcohol that is tetradecane substituted by a hydroxy group at position 7. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tetradecanol.
The molecule <smiles>C1=CC=C(C=C1)C2=CC(=NC=C2)C3=NC=CC(=C3)C4=CC=CC=C4.C1=CC=C(C=C1)C2=CC(=NC=C2)C3=NC=CC(=C3)C4=CC=CC=C4.C1=CC=C(C=C1)C2=CC(=NC=C2)C3=NC=CC(=C3)C4=CC=CC=C4.[Ru+2]</smiles> is a ruthenium coordination entity consisting of ruthenium(II) bound to three 4,4'-diphenyl-2,2'-bipyridine units. It has a role as a fluorochrome.
The molecule <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC</smiles> is A macrolide antibiotic with formula C46H80N2O13. It is used for the treatment of respiratory disease in cattle at high risk of developing bovine respiratory disease associated with Mannheimia haemolytica. It has the role of antibacterial drug. It has the role of calcium channel blocker. It has the role of cardiotoxic agent.  It is also related to or classified as enone . It is also related to or classified as macrolide antibiotic, monosaccharide derivative.
The molecule <smiles>CC(C)CCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxoisooctadecanoyl-CoA. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxoisooctadecanoyl-CoA.
The molecule <smiles>C[C@H]1C[C@H]2[C@@H]([C@@H]1CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)[C@@H](C(=O)O2)CO</smiles> is a iridoid monoterpenoid isolated from the aerial parts of Verbena litoralis and shown to possess stimulating effects on nerve growth factor. It has a role as a metabolite and a nerve growth factor stimulator. It is an iridoid monoterpenoid, a monoterpene glycoside, a cinnamate ester, a gamma-lactone and a beta-D-glucoside. It derives from a trans-caffeic acid.
The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)N[C@@H](C)C(=O)O)OO</smiles> is an N-acyl-L-alanine resulting from the formal condensation of the amino group of L-alanine with the carboxy group of (12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a N-acyl-L-alanine, a lipid hydroperoxide and a N-(fatty acyl)-L-alpha-amino acid. It derives from a 12(S)-HPETE. It is a conjugate acid of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alaninate.
The molecule <smiles>CC1=CC(=C(CO)C(=C1C(=O)OC=2C=C(C)C(=C(C2C)O)C(=O)OC)O)O</smiles> is major microspecies at pH 7.3. It has the role of fungal metabolite. It is also related to or classified as benzoate ester.
The molecule <smiles>CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C1=C(O)C(=O)C(C2=CNC3=CC=CC=C23)=C(O)C1=O</smiles> is A bisindole alkaloid that is quinone bearing two hydroxy substituents at position 2 and 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a 1,1-dimethylallyl group at position 2; major microspecies at pH 7.3. It has the role of HIV-1 reverse transcriptase inhibitor. It has the role of Aspergillus metabolite. It is a conjugate acid of asterriquinone C1(1-). It is also related to or classified as dihydroxy-1,4-benzoquinones, asterriquinones, olefinic compound.
The molecule <smiles>CCC(=O)NC[C@@H]1[C@H]([C@H](N1CC2=CC=CC=N2)CO)C3=CC=C(C=C3)C=CC</smiles> is LSM-37421. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1C[C@H](N(C1)C(=[NH2+])N)O</smiles> is major microspecies at pH 7.3. Its functional parent is N-hydroxyputrescine. It is also related to or classified as aldehyde . It is also related to or classified as pyrrolidines.