mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)NCCCCNCCCN</smiles> is an acetylspermidine that is 1,8-diamino-4-azaoctane in which one of the hydrogens of the amino group attached to C-8 is replaced by an acetyl group. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as acetylspermidine.
The molecule <smiles>C(=C\C(C(O)=O)O)(\C=C=O)/CC(C(=O)O)N</smiles> is an amino dicarboxylic acid that is (Z)-6-aminohept-3-enedioic acid carrying additional hydroxy and oxovinyl substituents at positions 2 and 4 respectively. It is also related to or classified as secondary allylic alcohol .    It is also related to or classified as ketene . It is also related to or classified as alanine derivative, oxo dicarboxylic acid, amino dicarboxylic acid.
The molecule <smiles>C1=CC(=O)OC1C(C(=O)[O-])Cl</smiles> is a monocarboxylic acid anion that is the conjugate base of 5-chloromuconolactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 5-chloromuconolactone.
The molecule <smiles>COc1ccc(cc1)[C@@H]1CCc2ccc(O)cc2O1</smiles> is A hydroxyflavan that is (2S)-flavan substituted by a hydroxy group at position 7 and a methoxy group at position 4'. It has the role of plant metabolite. Its functional parent is (2S)-flavan. It is also related to or classified as hydroxyflavan, methoxyflavan.
The molecule <smiles>Oc1cccc(CCC([O-])=O)c1O</smiles> is the conjugate base of 3-(2,3-dihydroxyphenyl)propanoic acid. Its functional parent is propionate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O)CO)O)O)O)O</smiles> is a glycosylgalactose consisting of alpha-L-fucopyranose and alpha-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-galactose.
The molecule <smiles>C\C=C\C1=CC2=CC(=O)C(C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1</smiles> is an  azaphilone that is 7,8-dihydro-6H-2-benzopyran substituted by a methyl group at position 7, oxo groups at positions 6 and 8, a propenyl group at position 3 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. It is also related to or classified as azaphilone, beta-diketone.
The molecule <smiles>O=C1O[C@H](C[C@H]2C(=C(O)C(C2)=O)C[C@@H]3[C@@H](C=4C1=C(O)C=C(OC)C4)O3)C</smiles> is Paecilomycin O. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CCC(C)(C)C=C21)C(O)=O</smiles> is A pentacyclic triterpenoid that is olean-18-ene substituted at position 3 by an oxo group and position 28 by a carboxy group. It has the role of metabolite. It has the role of anti-HIV agent. It has the role of anti-HSV-1 agent. It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>C(#N)SO</smiles> is A  sulfur oxoacid that is sulfenic acid in which the hydrogen attached to the sulfur has been replaced by a cyano group. It has the role of antiviral agent. It has the role of antibacterial agent. It has the role of antifungal agent. It has the role of oxidising agent. It has the role of human metabolite. It has the role of rat metabolite. It is also related to or classified as sulfur oxoacid, one-carbon compound.
The molecule <smiles>C(F)(F)(Cl)Br</smiles> is a one-carbon compound that is methane in which the hydrogens have been replaced by two fluorines, a bromine, and a chlorine. Widely used in 'vapourising liquid'-type fire extinguishers, its use is now generally banned under the Montreal Protocol (ozone-depleting substances), although it is still used in certain applications (e.g. aviation). It is a one-carbon compound, an organobromine compound, an organochlorine compound and an organofluorine compound.
The molecule <smiles>O[C@@H](COP(O)(O)=O)[C@H](O)C(O)=O</smiles> is 4-phospho-L-erythronic acid. Its functional parent is L-erythronic acid. It is also related to or classified as 4-phosphoerythronic acid.
The molecule <smiles>C1CCCCC1N2CCCC2</smiles> is an N-alkylpyrrolidine that is pyrrolidine in which the hydrogen attached to the nitrogen has been replaced by a cyclohexyl group. It is also related to or classified as N-alkylpyrrolidine.
The molecule <smiles>CC(=O)CC(=O)c1c(O)c2C(=O)c3c([O-])cccc3C(=O)c2cc1CC([O-])=O</smiles> is an oxo monocarboxylic acid anion obtained by deprotonation of the carboxy as well as the 5-hydroxy group of nogalonic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as oxo monocarboxylic acid anion, phenolate anion.
The molecule <smiles>[NH-]C(=O)CN(CC([O-])=O)CC([O-])=O</smiles> is A dicarboxylic acid dianion that is the conjugate base of 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-). It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as ADA.
The molecule <smiles>C=1(C(=C(C=CC1)Br)C2N(C(CS2)=O)CC=3SC=CC3)Br</smiles> is 2-(2,6-Dibromophenyl)-3-(2-thienylmethyl)thiazolidin-4-one. It has the role of anticoronaviral agent. It is also related to or classified as organobromine compound .
The molecule <smiles>CC[C@H](C)[C@H](C/C=C/C(C)C[C@H]([C@@H](CC)C(=O)[O-])O)OC</smiles> is the conjugate base of methoxymycolic acid type-2 (VIII). A class of mycolic acids characterized by the presence of a proximal alkenyl group with a trans C=C double bond and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.
The molecule <smiles>O=C1O[C@H](C[C@@H]2C(=C(O)C(C2)=O)C[C@@H]3[C@@H](C=4C1=C(O)C=C(OC)C4)O3)C</smiles> is Paecilomycin N. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9R,10S)-9-[[cyclopropylmethyl(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-(4-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)C(=O)[C@@H](O)COP(O)(O)=O</smiles> is A monoalkyl phosphate that is pentane substituted at positions 3 and 4 by oxo groups, at position 2 by a hydroxy group and at position 1 by a phosphooxy group (the S-enantiomer). It is a conjugate acid of (2S)-2-hydroxy-3,4-diketopentyl phosphate(2-). It is also related to or classified as secondary alpha-hydroxy ketone .   It is also related to or classified as secondary alcohol . It is also related to or classified as monoalkyl phosphate, alpha-diketone.
The molecule <smiles>CN(C)CC[C@@](C1=CC=CC2=CC=CC=C21)([C@H](C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O</smiles> is a quinoline-based antimycobacterial drug used (as its fumarate salt) for the treatment of pulmonary multi-drug resistant tuberculosis by inhibition of ATP synthase, an enzyme essential for the replication of the mycobacteria. It has a role as an antitubercular agent and an ATP synthase inhibitor. It is a member of quinolines, a member of naphthalenes, an organobromine compound, an aromatic ether, a tertiary alcohol and a tertiary amino compound. It is a conjugate base of a bedaquiline(2+).
The molecule <smiles>CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31</smiles> is C545T. It has the role of fluorochrome. It is also related to or classified as benzothiazoles, 7-aminocoumarins.
The molecule <smiles>O=[Si]=O</smiles> is A silicon oxide made up of linear triatomic molecules in which a silicon atom is covalently bonded to two oxygens. It is also related to or classified as silicon oxide.
The molecule <smiles>[C@H](C[C@@]1(CCNC1=O)[H])(C(C2=NC=CS2)=O)NC([C@@H](NC(=O)[C@H](C(C)C)NC(OCC3=CC=CC=C3)=O)CC(C)C)=O</smiles> is Benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(1,3-thiazol-2-yl)propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate. It has the role of anticoronaviral agent. It is also related to or classified as dipeptide .
The molecule <smiles>CCCCC/C=C/[C@@H](C)CCOS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of (3S,4E)-3-methyldec-4-en-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been found to induce morphological changes in the phytoplankton, Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a (3S,4E)-3-methyldec-4-en-1-yl hydrogen sulfate.
The molecule <smiles>Cl[C@]12C(=O)C[C@]3(C(=O)OC)C([C@@]1(O)C(C4=C[C@H](O)[C@H]5[C@@]([C@@H]4OC(=O)C6=C(O)C=C(C)C=C6O)(O5)CC=C(C)C)=C[C@]2(C3)C)=O</smiles> is Chloropupukeanone A. 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[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10S)-9-[(dimethylamino)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]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@]12([C@@]([C@H](OC1)C3=CC=C(C(=C3)OC)OC)(CO[C@@H]2C=4C=CC5=C(C4)OCO5)[H])[H]</smiles> is A member of the class of furofurans that is tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole carrying an additional 3,4-dimethoxyphenyl substituent at position 4. It has the role of plant metabolite. It is also related to or classified as lignan . It is also related to or classified as benzodioxoles, furofuran, dimethoxybenzene.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O</smiles> is a heparan sulfate composed of a backbone of repeating beta-D-glucuronosyl-(1->4)-N-sulfonyl-alpha-D-glucosamine units joined by (1->4)-linkages. It has a role as a mouse metabolite. It is a member of heparan sulfates, a member of glucuronic acids and a D-glucopyranuronic acid. It is a conjugate acid of a heparosan-N-sulfate D-glucuronate.
The molecule <smiles>[O-][O+]=O</smiles> is an elemental molecule with formula O3. An explosive, pale blue gas (b.p. -112degreeC) that has a characteristic, pungent odour, it is continuously produced in the upper atmosphere by the action of solar ultraviolet radiation on atmospheric oxygen. It is an antimicrobial agent used in the production of bottled water, as well as in the treatment of meat, poultry and other foodstuffs. It has the role of mutagen. It has the role of tracer. It has the role of antiseptic drug. It has the role of disinfectant. It has the role of electrophilic reagent. It has the role of oxidising agent. It has the role of greenhouse gas. It is also related to or classified as gas molecular entity, elemental molecule, reactive oxygen species, triatomic oxygen.
The molecule <smiles>Cl[Fe-](Cl)Cl</smiles> is trichloroferrate(1-). It is also related to or classified as iron coordination entity, perchlorometallate anion.
The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)COC(=O)CC(O)=O</smiles> is Isorhamnetin 3-(6''-malonylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O</smiles> is a mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-4 of the long-chain base. It is a conjugate base of a Man-beta1-2-Ins-1-P-Cer(t18:0/24:0).
The molecule <smiles>O=C1N([C@H](C(=O)N[C@H]1CC2=C(O)C=CC=C2O)CC3=CC=CC=C3)C</smiles> is Mactanamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC1[C@H]([C@H]([C@H]([C@H](O1)CO)O)O)N</smiles> is A hexosamine that is D-talose in which the 2-hydroxy group has been replaced by an amino group. It is also related to or classified as hexosamine .
The molecule <smiles>CCC[C@]1(CC(=C(C(=O)O1)[C@H](CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4</smiles> is a pyridine-2-sulfonamide substituted at C-5 by a trifluoromethyl group and at the sulfonamide nitrogen by a dihydropyrone-containing m-tolyl substituent. It is an HIV-1 protease inhibitor. It has a role as a HIV protease inhibitor and an antiviral drug.
The molecule <smiles>COc1c2OCOc2cc2occ(-c3ccccc3O)c(=O)c12</smiles> is A hydroxyisoflavone that is isoflavone substituted by a hydroxy group at position 2', a methoxy group at position 5 and a methylenedioxy group across positions 6 and 7 respectively. It has the role of plant metabolite. Its functional parent is isoflavone. It is also related to or classified as hydroxyisoflavone, methoxyisoflavone.
The molecule <smiles>S(O[C@@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](O[C@@H]4[C@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]6CO[C@@H]7O[C@H]([C@@H](O)[C@@H](O)[C@@H]7O)C)O)O[C@@H]([C@H]4O)CO[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O)CO)O[C@@H]([C@@H](O)[C@@H]3O)CO)O[C@@H]2CO)O[C@@H]1CO)(O)(=O)=O</smiles> is [(2R,3R,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]\C(CCN(C)C)=C1/c2ccccc2Sc2ccc(Cl)cc12</smiles> is A chlorprothixene in which the double bond adopts a (Z)-configuration. It is also related to or classified as chlorprothixene .
The molecule <smiles>S([C@]12N(C(=O)[C@@]3(SC)C[C@H]4[C@@H](N3C1=O)[C@H](O)CCC4=O)[C@H]5[C@H](O)CCC([C@H]5C2)=O)C</smiles> is Ent-epicoccin G (2). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CN(C)CC\C=C1/c2ccccc2Sc2ccc(Cl)cc12</smiles> is A chlorprothixene in which the double bond adopts an (E)-configuration. It is also related to or classified as chlorprothixene .
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-D-GalpNAc in which the configuration at the GalNAc anomeric carbon is alpha. It has the role of epitope. It is also related to or classified as alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-D-GalpNAc .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]([C@H](CO)NC(=O)C)[C@H]([C@@H](CO)O)O)CO)O)O</smiles> is a glycosyl alditol derivative that is N-acetyl-D-galactosaminitol in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-galactopyranosyl derivative. It derives from a N-acetyl-D-galactosaminitol and a N-acetyl-alpha-D-galactosamine.
The molecule <smiles>O=C1O[C@@H]([C@@H](C)C=2C1=C(O)C(=CC2)/C=C/C(=O)O)C</smiles> is Pestalotiopisorin A. Its functional parent is 4-coumaric acid. It is also related to or classified as hydroxycinnamic acid.
The molecule <smiles>[H][O+]=O</smiles> is hydridodioxygen(1+). It is a conjugate acid of dioxygen. It is also related to or classified as oxygen hydride.
The molecule <smiles>C(=C\C=C\[C@H](CCCCC)O)\C=C\[C@H](C/C=C\CCCC(O)=O)O</smiles> is ab 8,15-DiHETE that is derived from (5Z,9E,11Z,13E)-icosatetraenoic acid and has (8S,15S)-stereochemistry. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. Its functional parent is arachidonic acid. It is a conjugate acid of 8(S),15(S)-DiHETE(1-). It is also related to or classified as 8,15-DiHETE .
The molecule <smiles>C(CSC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O2)[C@@H]([C@H]9O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)O)O)C(=O)O</smiles> is an octasaccharide derivative that is gamma-cyclodextrin in which all eight primary hydroxy groups are replaced by 2-(carboxyethyl)sulfanyl groups. Used (as the octasodium salt) for reversal of neuromuscular blockade induced by rocuronium and vecuronium in adults undergoing surgery. It has a role as a neuromuscular agent. It is an octasaccharide derivative and an organic sulfide. It derives from a gamma-cyclodextrin. It is a conjugate acid of a sugammadex(8-).
The molecule <smiles>OC(=O)C\[As]=[As]\CC(O)=O</smiles> is arsenoacetic acid. It has the role of xenobiotic. Its functional parent is acetic acid. It is also related to or classified as organoarsenic compound.
The molecule <smiles>OC(=O)\C=C/C(=CC(O)=O)/C=C\C(O)=O</smiles> is 3-(2-carboxyethenyl)-cis,cis-muconic acid. It is a conjugate acid of 3-(2-carboxylatoethenyl)-cis,cis-muconate(3-). It is also related to or classified as tricarboxylic acid.
The molecule <smiles>CCSCCC(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is methionine in which the S-methyl group is replaced by an S-ethyl group. It is an organic sulfide and a non-proteinogenic alpha-amino acid.
The molecule <smiles>COc1cc2CCn3c(cc4c(cncc4c3=O)[C@@H](C)O)-c2cc1O</smiles> is A member of the class of isoquinolinonaphthyridines that is 5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one bearing additional hydroxy, methoxy and 1-hydroxyethyl substituents at positions 2, 3 and 12. It is also related to or classified as alkaloid . It is also related to or classified as phenols .  It is also related to or classified as secondary alcohol . It is also related to or classified as isoquinolinonaphthyridine . It is also related to or classified as aromatic ether, benzopyridoquinolizidine derivative.
The molecule <smiles>OC(=O)CCc1cccc(O)c1O</smiles> is A monocarboxylic acid that is propionic acid carrying a 2,3-dihydroxyphenyl substituent at C-3; a microbial metabolite of quinoline. It has the role of metabolite. Its functional parent is propionic acid. It is a conjugate acid of 3-(2,3-dihydroxyphenyl)propanoate. It is also related to or classified as (dihydroxyphenyl)propanoic acid.
The molecule <smiles>OCCN(CCO)CCS([O-])(=O)=O</smiles> is 2-[bis(2-hydroxyethyl)amino]ethanesulfonate.  It is also related to or classified as 1,1-diunsubstituted alkanesulfonate . It is also related to or classified as BES.
The molecule <smiles>CCN(C1=CN(N=C1Cl)C2=CN=CC=C2)C(=O)CCSCCC(F)(F)F</smiles> is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 4 by a pyridin-3-yl group, chloro group and an ethyl{3-[(3,3,3-trifluoropropyl)sulfanyl]propanoyl}nitrilo group, respectively. It is an insecticide from Dow AgroSciences LLC. It has a role as an insecticide. It is an organofluorine compound, a member of pyrazoles, a member of pyridines, a tertiary carboxamide, an organic sulfide and an organochlorine compound.
The molecule <smiles>O=C/1N2[C@H](C(=O)N(\C1=C/C3=CC=CC=C3)C)CCC2</smiles> is 3-benzylidene-2-methylhexahydropyrrolo [1,2-a] pyrazine-1,4-dione. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C12=C(C=C(S(N)(=O)=O)C(=C1)Cl)S(NC(N2)CC=3C=CC=CC3)(=O)=O</smiles> is Benzylhydrochlorothiazide.  It is also related to or classified as sulfonamide . It is also related to or classified as organochlorine compound . It is also related to or classified as benzenes, benzothiadiazine, secondary amino compound.
The molecule <smiles>C(=C\C=C\[C@H](CCCCC)O)\C=C\[C@H](C/C=C\CCCC([O-])=O)O</smiles> is A DiHETE(1-) that is the conjugate base of 8(S),15(S)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as dihydroxyicosatetraenoate . It is also related to or classified as long-chain fatty acid anion .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesterol ester obtained by the formal condensation of the hydroxy group in cholesterol with the carboxy group of stearic acid. It has a role as a mouse metabolite. It derives from an octadecanoic acid.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)C</smiles> is Quercetin 7-(6''-acetylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@](C)(O)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(C)=O</smiles> is A sphingomyelin in which the total number of carbons in the sphingoid base (R1) and fatty acyl (R2) groups is 33 with 1 double bond. It has the role of metabolite. It is also related to or classified as sphingomyelin .
The molecule <smiles>CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(CSc4nnnn4C)=C(N3C2=O)C(O)=O)c2ccc(O)cc2)C(=O)C1=O</smiles> is A semi-synthetic parenteral cephalosporin with a tetrazolyl moiety that confers beta-lactamase resistance. It has the role of antibacterial drug. It is also related to or classified as cephalosporin .
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide consisting of a beta-D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and an alpha-L-Fuc residue attached via an alpha-(1->6)-linkage. It is also related to or classified as beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide, amino sugar.