mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(\C/C=C\C/C=C\C/C=C\CC)=C\C/C=C\C/C=C\CCC(=O)O</smiles> is A docosahexaenoic acid having six cis-double bonds at positions 4, 7, 10, 13, 16 and 19. It has the role of antineoplastic agent. It has the role of nutraceutical. It has the role of mouse metabolite. It has the role of human metabolite. It has the role of Daphnia tenebrosa metabolite. It has the role of algal metabolite. It is a conjugate acid of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is also related to or classified as omega-3 fatty acid, docosahexaenoic acid.
The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)ccc21)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>[O-]C(/C(=C\N)/C)=O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (Z)-3-amino-2-methylacrylic acid. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CO[C@H]1CN(CC[C@H]1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F</smiles> is the amide resulting from formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with cis-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-amine. It has been used (as its monohydrate or as its tartrate) for the treatment of gastro-oesophageal reflux disease and for non-ulcer dyspepsia, but its propensity to cause cardiac arrhythmias resulted in its complete withdrawal from many countries, including the U.K., and restrictions on its use elsewhere. It has a role as a serotonergic agonist, an anti-ulcer drug and a gastrointestinal drug. It is a member of piperidines, a member of benzamides, a member of monochlorobenzenes, a substituted aniline, an organofluorine compound and an aromatic ether.
The molecule <smiles>CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@H]4[C@@H]([C@H](O[C@H]([C@@H]4O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)/C(=C/C)/C)O)OC(=O)[C@@H](C)[C@H](C)O)O[C@@H]6[C@H]([C@@H]([C@H](O[C@H]6O1)C)O)O)CO)O)O)OC(=O)[C@@H](C)CC)OC(=O)[C@@H](C)CC)CO)O)O</smiles> is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella. It has a role as a metabolite. It is a macrocyclic lactone, a resin glycoside and a pentasaccharide derivative. It derives from a tiglic acid and a jalapinolic acid.
The molecule <smiles>Nc1nc2NC3OC4COP([O-])(=O)OC4C(=O)C3Nc2c(=O)[nH]1</smiles> is the anion resulting from the removal of the proton from the phosphate group of precursor Z. It is a conjugate acid of precursor Z(2-). It is also related to or classified as dialkyl phosphate anion.
The molecule <smiles>C1(C(=C(C(C(=C1OC)O)=O)C)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)=O</smiles> is A polyprenylbenzoquinone that is fumigatin which is substituted by an all-trans-decaprenyl group at position 6. It has the role of human metabolite. It is a conjugate acid of 3-demethylubiquinone-10(1-).  It is also related to or classified as monohydroxy-1,4-benzoquinones . It is also related to or classified as polyprenylbenzoquinone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specified as tetracosanoyl. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a N-acylglycine and a fatty amide. It derives from a tetracosanoic acid. It is a conjugate acid of a N-tetracosanoylglycinate.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A glycotetraosylceramide with an N-octadecanoyl substituent attached to the ceramide nitrogen. It is also related to or classified as N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide .
The molecule <smiles>C(CC(=O)[O-])[C@@H](C(=O)[O-])NC(=O)CNC(=O)[C@H](CC(=O)[O-])N</smiles> is a peptide anion obtained by deprotonation of the carboxy groups of Asp-Gly-Glu. It is a conjugate base of an Asp-Gly-Glu.
The molecule <smiles>C=1C=C(C=CC1)C([C@H]([NH2+]C)C)=O</smiles> is an ammonium ion derivative that is the conjugate acid of (R)-methcathinone obtained from the protonation of the amino group. It is the major species at pH 7.3. It is a conjugate acid of (R)-methcathinone. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[H]C(CCCCCCCCCCCCCCCCCCCCCCC)=C([H])C(O)=O</smiles> is A hexacosenoic acid with the double bond at the 2-position. It is also related to or classified as hexacosenoic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It has a role as a mouse metabolite. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine and a phosphatidylcholine (P-36:2). It derives from a linoleic acid.
The molecule <smiles>ON1C(CS)C(C[C@H]1C(=O)NCC(O)=O)c1ccc2OCOc2c1</smiles> is A dipeptide consisting of a modified L-proline residue attached to glycine via a peptide linkage. It is also related to or classified as N-acylglycine .  It is also related to or classified as dipeptide . It is also related to or classified as benzodioxoles.
The molecule <smiles>C=1C=C(C=CC1)C([C@@H](NC)C)=O</smiles> is A 2-methylamino-1-phenylpropan-1-one that has (S)-configuration. It is also related to or classified as 2-methylamino-1-phenylpropan-1-one .
The molecule <smiles>Nc1nc2NC3OC4COP(O)(=O)OC4C(=O)C3Nc2c(=O)[nH]1</smiles> is A linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran-4-one ring which is in turn fused to a pteridine ring system. It is a conjugate acid of precursor Z(1-). It is also related to or classified as organonitrogen heterocyclic compound, oxacycle, organic heterotetracyclic compound.
The molecule <smiles>CC(C)N(CC1=CC=CC=C1)C(=O)C(C)(C)C</smiles> is a monocarboxylic acid amide that is propanamide substituted by a benzyl and an isopropyl group at the nitrogen atom and two methyl groups at position 2. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical.
The molecule <smiles>CC(C)(C=C)C1=CC(=C(C2=C1OC3=C(C=CC(=C3C2=O)O)O)OC)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 2, 5 and 8, methoxy group at position 1 and a 2-methylbut-3-en-2-yl group at position 4. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of xanthones, a polyphenol and an aromatic ether.
The molecule <smiles>C1=C(CC(C(C1O)O)O)C(=O)O</smiles> is A cyclohexenecarboxylic acid that is 1-cyclohexene-1-carboxylic acid carrying three hydroxy substituents at positions 3, 4 and 5. It has the role of bacterial metabolite. It is also related to or classified as cyclohexenecarboxylic acid, hydroxy monocarboxylic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C=1C=C(C=CC1)C([C@@H]([NH2+]C)C)=O</smiles> is an ammonium ion derivative that is the conjugate acid of (S)-methcathinone obtained from the protonation of the amino group. It is the major species at pH 7.3. It is a conjugate acid of (S)-methcathinone. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@@H]1C[C@H]([C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C)OC(=O)C</smiles> is a labdane diterpenoid that is isolated from the fruits of Vitex rotundifolia. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is a labdane diterpenoid, an acetate ester, a member of furans, a tertiary alcohol and a carbobicyclic compound.
The molecule <smiles>N1=CN=C2C(N=C(N2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)O)N5CCCCC5)=C1N</smiles> is A cyclic adenyl ribonucleotide that is cAMP (cyclic adenosine 3',5'-phosphate) in which the hydrogen at position 8 has been replaced by a piperidin-1-yl group. A selective cAMP-dependent protein kinase A (PKA) activator and cAMP analogue with high selectivity for site A of PKA type I and for site B of PKA type II. It has the role of antineoplastic agent. It has the role of protein kinase A agonist. Its functional parent is 3',5'-cyclic AMP. It is also related to or classified as 3',5'-cyclic purine nucleotide, piperidines, tertiary amino compound, adenyl ribonucleotide.
The molecule <smiles>CCCCCC1=CC(=CC(=C1)O)O</smiles> is a member of the class of resorcinols that is resorcinol in which the hydrogen at position 5 is replaced by a pentyl group. It has a role as a lichen metabolite.
The molecule <smiles>OC(C#N)c1ccccc1</smiles> is A cyanohydrin that is phenylacetonitrile in which one of the methylene hydrogens is replaced by a hydroxy group. It is also related to or classified as cyanohydrin .
The molecule <smiles>Nc1nc2NC3OC(COP(O)(O)=O)C(O)=C(S)C3Nc2c(=O)[nH]1</smiles> is an organic heterotricyclic compound consisting of a pyran ring fused to a pteridine ring system. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>OC[C@H]1OC(O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A (1->3)-linked D-glucosyl-D-mannose compound with undefined stereochemistry at both anomeric centres. It is also related to or classified as D-glucosyl-D-mannose.
The molecule <smiles>C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O</smiles> is the monohydrate form of doxycycline. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis. It has a role as an antibacterial drug. It contains a doxycycline.
The molecule <smiles>NCCCC(N)(C(F)F)C(O)=O</smiles> is A fluoroamino acid that is ornithine substituted by a difluoromethyl group at position 2. It has the role of trypanocidal drug. Its functional parent is ornithine.  It is also related to or classified as alpha-amino acid . It is also related to or classified as fluoroamino acid.
The molecule <smiles>Nc1ncnc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Br)nc12</smiles> is A 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP bearing an additional bromo substituent at position 8 on the adenine ring. An activator of cyclic AMP-dependent protein kinase, but resistant to degradation by cyclic AMP phosphodiesterase. It has the role of antidepressant. It has the role of protein kinase agonist. Its functional parent is 3',5'-cyclic AMP.  It is also related to or classified as organobromine compound . It is also related to or classified as 3',5'-cyclic purine nucleotide, adenyl ribonucleotide.
The molecule <smiles>O=[Sn]=O</smiles> is A tin oxide compound consisting of tin(IV) covalently bound to two oxygen atoms. It is also related to or classified as tin oxide.
The molecule <smiles>CCCC(C(C(=O)[O-])O)C(=O)[O-]</smiles> is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 3-propylmalic acid. It derives from a benzoin. It is a conjugate base of a 3-propylmalic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A dihydroceramide compound having a hexacosanoyl group attached to the nitrogen atom. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is sphinganine. It is also related to or classified as Cer(d44:0) . It is also related to or classified as N-(very-long-chain fatty acyl)-sphingoid base . It is also related to or classified as N-acylsphinganine .
The molecule <smiles>OC(=O)C(F)(F)F</smiles> is A monocarboxylic acid that is the trifluoro derivative of acetic acid. It has the role of reagent. It has the role of human xenobiotic metabolite. Its functional parent is acetic acid. It is a conjugate acid of trifluoroacetate. It is also related to or classified as fluoroalkanoic acid.
The molecule <smiles>CCCCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-]</smiles> is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-tetradecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-tetradecylglycerone 3-phosphate.
The molecule <smiles>O=C(OCCC(=C[C@@H](C(=O)O)CC=C(C)C)CO)[C@H](C=C(CO)CCO)CC=C(C)C</smiles> is Sterepinic acid C. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>O(C(C=C(CCC=C(C)C)C)OC)C</smiles> is A monoterpenoid that is the acetal obtained by formal condensation of citral with methanol. Its functional parent is citral. It is also related to or classified as monoterpenoid, acetal, olefinic compound.
The molecule <smiles>[C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)CO)OC)O)O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C</smiles> is A methyl glycoside that is beta-D-Galp-(1->4)-[alpha-L-Rhap-(1->3)]-beta-D-Glcp (RhaLac) in which the hydroxy group at the reducing-end anomeric centre is methylated. It is also related to or classified as methyl glycoside, trisaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> is an N-(1,2-saturated acyl)sphinganine having a tetracosanoyl group attached to the nitrogen atom. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is tetracosanoic acid. It is also related to or classified as N-(very-long-chain fatty acyl)-sphingoid base . It is also related to or classified as N-(1,2-saturated acyl)sphinganine .
The molecule <smiles>C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br</smiles> is a polybromodiphenyl ether that is diphenyl ether in which all of the hydrogens have been replaced by bromines. It has a role as a neurotoxin.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC1=CC=CC2=CC=CC=C21</smiles> is A fatty acid ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the phenolic hydroxy group of 1-naphthol. It has the role of bacterial metabolite. Its functional parent is 1-naphthol. Its functional parent is tetradecanoic acid. It is also related to or classified as fatty acid ester .
The molecule <smiles>[C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)CO)OC)NC(=O)C)O[C@@H]3O[C@H]([C@@H]([C@H]([C@H]3O)O)O)C</smiles> is A methyl glycoside that is beta-D-Galp-(1->4)-[alpha-L-Rhap-(1->3)]-beta-D-GlcpNAc (LacLe(x)) in which the hydroxy group at the reducing-end anomeric centre is methylated. It is also related to or classified as methyl glycoside, trisaccharide derivative.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=S)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=S)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=S)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=S)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=S)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=S)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)S)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)O</smiles> is a phosphorothioate oligonucleotide consisting of seven deoxyguanosine, seven deoxycytidine, three deoxyadenosine and four thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence G-C-C-G-A-G-G-T-C-C-A-T-G-T-C-G-T-A-C-G-C. It has a role as an antigen and an antisense oligonucleotide.
The molecule <smiles>O1C2=C(C=C(O)C3=C2[C@@H]4O[C@@H](C=C[C@@H]4CC3)C)C=CC1(C)C</smiles> is (-)-euroticin B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 36 carbons in total with 5 double bonds. It has the role of metabolite. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>Clc1ccc(Cc2ccc(Cl)cc2)cc1</smiles> is A chlorophenylmethane that is methane in which two of the hydrogens have been replaced by p-chlorophenyl groups. It is also related to or classified as chlorophenylmethane, monochlorobenzenes.
The molecule <smiles>OC(C(C)(C)C)C(COC(=O)C(C)C)C</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of isobutyric acid with the 1-hydroxy group of 2,4,4-trimethylpentane-1,3-diol. It has the role of plant metabolite. It has the role of human urinary metabolite. Its functional parent is isobutyric acid.  It is also related to or classified as carboxylic ester . It is also related to or classified as secondary alcohol . It is also related to or classified as volatile organic compound.
The molecule <smiles>[H][C@]12[C@H](Cc3ccccc3)NC(=O)[C@]11[C@H](OC(C)=O)\C=C\[C@@](C)(O)C(=O)[C@@H](C)C\C=C\C1[C@H](O)C(=C)[C@H]2C</smiles> is an organic heterotricyclic compound that is a mycotoxin produced by Helminthosporium and other moulds which is cell permeable and a potent inhibitor of actin polymerisation and DNA synthesis. It has the role of mycotoxin. It has the role of antineoplastic agent. It has the role of DNA synthesis inhibitor. It has the role of actin polymerisation inhibitor. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as alkaloid .   It is also related to or classified as secondary alcohol .  It is also related to or classified as acetate ester .  It is also related to or classified as tertiary alcohol . It is also related to or classified as cytochalasin, organic heterotricyclic compound, cyclic ketone, gamma-lactam.
The molecule <smiles>C1[C@@H]2[C@@H](C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F</smiles> is a 1,8-naphthyridine derivative that is 4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid bearing additional 2,4-difluorophenyl, fluoro and 6-amino-3-azabicyclo[3.1.0]hex-3-yl substituents at positions 1, 6 and 7 respectively. A broad-spectrum antibiotic that was withdrawn from the market due to risk of liver failure. It has a role as an antimicrobial agent, a hepatotoxic agent, a topoisomerase IV inhibitor, a DNA synthesis inhibitor and an antibacterial drug. It is a 1,8-naphthyridine derivative, an amino acid, a monocarboxylic acid, an azabicycloalkane, a tertiary amino compound, a primary amino compound, a quinolone antibiotic, a fluoroquinolone antibiotic and a difluorobenzene. It is a conjugate base of a trovafloxacin(1+).
The molecule <smiles>OC=1C(=CC=CC1)C(=O)C</smiles> is A monohydroxyacetophenone that is acetophenone in which one of the hydrogens ortho to the acetyl group has been replaced by a hydroxy group. It has the role of flavouring agent.  It is also related to or classified as phenols . It is also related to or classified as monohydroxyacetophenone.
The molecule <smiles>C(=C(CCC=C(C)C)C)C=O</smiles> is an enal that consists of octa-2,6-dienal bearing methyl substituents at positions 3 and 7. A mixture of the two geometric isomers geranial and neral, it is the major constituent (75-85%) of oil of lemon grass, the volatile oil of Cymbopogon citratus, or of C. flexuosus. It also occurs in oils of verbena, lemon, and orange. It has the role of insecticide. It has the role of metabolite. It has the role of flavouring agent. It has the role of fragrance. It has the role of EC 1.2.3.1 (aldehyde oxidase) inhibitor. It is also related to or classified as mixture.
The molecule <smiles>C[NH+](CCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Br)F)CC=C</smiles> is an organic cation obtained by protonation of the tertiary amino group of Ro 48-8071. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a Ro 48-8071.
The molecule <smiles>OCCC(=C(CC)[H])[H]</smiles> is A primary alcohol that is hex-3-ene substituted by a hydroxy group at position 1. It has the role of plant metabolite.  It is also related to or classified as homoallylic alcohol . It is also related to or classified as primary alcohol . It is also related to or classified as volatile organic compound, alkenyl alcohol.
The molecule <smiles>COC(=O)C(O)C(C(C)C)C(O)=O</smiles> is A succinic acid monoester having an isopropyl substituent at the 2-position and a hydroxy substituent at the 3-position. Its functional parent is succinic acid. It is a conjugate acid of 3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate. It is also related to or classified as methyl ester . It is also related to or classified as dicarboxylic acid monoester.
The molecule <smiles>C(C(=N)C(=O)[O-])C(=O)[O-]</smiles> is dicarboxylate anion arising from deprotonation of both carboxylic acid groups of iminoaspartic acid. It is a dicarboxylic acid dianion and a C4-dicarboxylate. It is a conjugate base of an iminoaspartic acid and an iminoaspartate(1-).
The molecule <smiles>C(=C1C[N@+]2(C)[C@@](CC1)(CCCC2)[H])(C3=CC=CS3)C4=CC=CS4</smiles> is A member of the class of quinolizines that is trans-5-methyloctahydro-2H-quinolizinium which is substituted by a di(thiophen-2-yl)methylidene group at position 3. Its bromide salt is used as an antispasmodic drug. It has the role of muscarinic antagonist. It has the role of anti-ulcer drug. It has the role of antispasmodic drug.  It is also related to or classified as quaternary ammonium ion . It is also related to or classified as thiophenes, quinolizines.
The molecule <smiles>CC(C=O)OC(=O)C</smiles> is an aldehyde that is propanal substituted by an acetoxy group at position 2. It has a role as a metabolite. It is an aldehyde and an acetate ester.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N)O</smiles> is a dipeptide composed of L-aspartic acid and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a L-tyrosine.
The molecule <smiles>O=C(O)[C@H](C=C(CO)CCO)CC=C(C)C</smiles> is Sterepinic acid A. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>FC(F)(C(=O)NCC(O)=O)F</smiles> is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of trifluoroacetic acid.  It is also related to or classified as N-acylglycine . It is also related to or classified as secondary carboxamide . It is also related to or classified as trifluoroacetamide.