mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O=C1NC=2C(C(=O)[C@H]3OC3(C)C)=CC=CC2[C@]14[C@](C=O)([C@H]5C[C@H]6C[C@H](OC(=O)C)C[C@@H](N6C[C@@]5(C4)NC)C)C</smiles> is [(1'R,3R,3'aS,6'S,8'R,9'aS,10'aR)-7-[(2S)-3,3-dimethyloxirane-2-carbonyl]-1'-ormyl-1',6'-dimethyl-3'a-(methylamino)-2-oxospiro[1H-indole-3,2'-4,6,7,8,9,9a,10,10a-octahydro-3H-cyclopenta[b]quinolizine]-8'-yl] acetate. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=2C(OC(=C(C1=O)OC)C=3C=C4C(=CC3)OCO4)=C(C(=C(C2OC)OC)OCC=C(C)C)OC</smiles> is 2-(1,3-benzodioxol-5-yl)-3,5,6,8-tetramethoxy-7-[(3-methyl-2-butenyl)oxy]-4H-1-benzopyran-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)(CO)C(C(=O)NCCC(=O)O)O</smiles> is a member of the class of pantothenic acids that is an amide formed from pantoic acid and beta-alanine. It has a role as a plant metabolite. It is a conjugate acid of a pantothenate.
The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)([O-])=O)O2)c(=O)[nH]c1=O</smiles> is dTMP(-). It is a conjugate acid of dTMP(2-). It is also related to or classified as thymidine 5'-monophosphate.
The molecule <smiles>[C@@H](CCC(N)=O)(NC(=O)CCCC1=CNC2=CC=CC=C21)C([O-])=O</smiles> is an N(2)-acyl-L-glutaminate resulting from the deprotonation of the carboxy group of N(2)-[4-(indol-3-yl)butanoyl]-L-glutamine. The major species at pH 7.3. It is also related to or classified as N(2)-acyl-L-glutaminate .
The molecule <smiles>C=1(C(=C(C2=C(C1)OC(CC2=O)C3=CC(=C(C(=C3)OC)OC)OC)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC)OC</smiles> is 5-hydroxy-6,7,3',4',5'-pentamethoxyflavanone 5-O-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1CC1N[C@H](C2=CC=C(C=C2)C3=CC=C(O3)C4=CC=C(C=C4)[C@@H](N)NC5CC5)N</smiles> is a substituted diphenylfuran in which two amino(cyclopropylamino)methyl substituents are located at the two para-positions on the phenyl rings. It is a substituted diphenylfuran and an aminal. It derives from a hydride of a 2,5-diphenylfuran.
The molecule <smiles>[C@]1([C@H](C(=C(C(C1)=O)O)[O-])O)(CO)O</smiles> is major species at pH 7.3. It is also related to or classified as enolate . It is also related to or classified as cyclitol .
The molecule <smiles>O1C2=C(C(OC)=C(OC)C(OC)=C2OC)C(=O)C=C1C3=CC(O)=C(OC)C=C3</smiles> is 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C=1C=CC=C2NC=C(C12)CCCC([O-])=O</smiles> is an  indol-3-yl carboxylic acid anion that is the conjugate base of  indole-3-butyric acid, arising from the deprotonation of the carboxy group. It is also related to or classified as indol-3-yl carboxylic acid anion.
The molecule <smiles>CC1=C(C=C(C=C1)O)C</smiles> is a member of the class of phenols that is phenol substituted by methyl groups at positions 3 and 4. It derives from a hydride of an o-xylene.
The molecule <smiles>CC1(C)CC(COS(=O)(=O)c2ccc(Cl)cc2)C(=O)O1</smiles> is A butan-4-olide having a (4-chlorophenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is also related to or classified as butan-4-olide, arenesulfonate ester, monochlorobenzenes.
The molecule <smiles>C=1(C=C(C2=C(C1)OCC(C2=O)C=3C(=C(C(=CC3)O)OC)OC)O)O</smiles> is parvisoflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C</smiles> is a cholanic acid conjugate anion that is the conjugate base of 7-oxotaurolithocholic acid, obtained by deprotonation of the sulfonic acid group; major species at pH 7.3. It is a cholanic acid conjugate anion and an organosulfonate oxoanion. It is a conjugate base of a 7-oxotaurolithocholic acid.
The molecule <smiles>C1=C(C(=CC2=C1[C@@H]([NH2+]CC2)CC3=CC=C(C(=C3)O)OC)OC)O</smiles> is A secondary ammonium ion that is the conjugate acid of (S)-norreticuline, resulting from the protonation of the secondary amino group. The major species at pH 7.3. It is a conjugate acid of (S)-norreticuline. It is also related to or classified as norreticuline(1+) . It is also related to or classified as secondary ammonium ion .
The molecule <smiles>C[C@H]1[C@H]2C(=O)C[C@]3([C@@](O2)([C@H]([C@H](O3)C)C(=O)O)O[C@@H]1[C@H](C)/C=C(\\C)/C=C/C(=C\\4/C(=O)CNC4=O)/O)C</smiles> is an organic heterotricyclic compound and tetramic acid derivative isolated from a mutant strain of Saccharothrix syringae. Nocamycin E exhibits considerably lower antibacterial activity than the corresponding methyl ester, nocamycin I. It has a role as a bacterial metabolite. It is a gamma-lactam, an enol, a monocarboxylic acid, an olefinic compound, an organic heterotricyclic compound, a spiroketal and a member of tetramic acids. It is a conjugate acid of a nocamycin E(2-).
The molecule <smiles>CC(=C)[C@@H]1CC2OC2(C)C(=C)C1</smiles> is A bicyclic epoxide derived from (4S)-limonene. It is also related to or classified as epoxide .
The molecule <smiles>O(C1=CC2=C(C(C(=CO2)C3=CC(=C(C=C3OC)OC)OC)=O)C=C1)[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O</smiles> is 7-hydroxy-2',4',5'-trimethoxyisoflavone 7-O-glucoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)O</smiles> is a dihydroxyicosatetraenoate that is the conjugate base of (5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a (5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoic acid.
The molecule <smiles>O(C1CC(CCC1O)CC(C2OC(=O)C3N(CCCC3)C(=O)C(=O)C4(OC(CCC4C)CC(OC)C(C)=CC=CC=CC(CC(C(=O)CC(O)C(=CC(C(=O)C2)C)C)C)C)O)C)C</smiles> is Demethoxyrapamycin. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>O1C(C(O)C(O)C2=C1C=C(O)C3=C2N(C4=C(C3=O)C=CC(O)=C4OC)C)(C)C</smiles> is Dihydroxycitracridone I. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>C1=C(C(=CC2=C1[C@@H]([NH2+]CC2)CC3=CC=C(C(=C3)OC)OC)OC)O</smiles> is (S)-norcodamine(1+). Its functional parent is norreticuline. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(3S,9R,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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC2=C(C(=C1O)O)OC(CC2=O)C3=CC(=C(C(=C3)OC)OC4C(C(C(C(O4)CO)O)O)O)OC</smiles> is 7,8,4'-trihydroxy-3',5'-dimethoxyflavanone 4'-O-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1CCC/C=C\\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C</smiles> is an epothilone that is 1-oxacyclohexadec-13-ene-2,6-dione which is substituted by hydroxy groups at positions 4 and 9, methyl groups at positions 5, 5, 7, and 9, and by a (1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl group at position 16 (the 4S,7R,8S,9S,13Z,16S stereoisomer).
The molecule <smiles>CC1(C)CC(COS(=O)(=O)c2ccc(cc2)[N+]([O-])=O)C(=O)O1</smiles> is A butan-4-olide having a (4-nitrophenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is also related to or classified as butan-4-olide, C-nitro compound, arenesulfonate ester.
The molecule <smiles>[NH2+](CCC[NH2+]CCC[NH3+])CCCCNC(N)=[NH2+]</smiles> is major microspecies at pH 7.3. Its functional parent is N(1)-aminopropylagmatine(3+). It is also related to or classified as ammonium ion derivative, polyazaalkane.
The molecule <smiles>c1cc2ccccc2o1</smiles> is A benzofuran consisting of fused benzene and furan rings. It is the parent compound of the class of 1-benzofurans. It is also related to or classified as benzofuran . It is also related to or classified as 1-benzofurans.
The molecule <smiles>CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)[O-])N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)[O-])O.[Na+].[Na+]</smiles> is an azo compound having a ({[(2-sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl moiety attached at position 2 of a multi-substituted naphthalene. It has a role as a dye. It is an azo compound, a sulfone and an organic sodium salt. It contains a remazole orange-3R(2-).
The molecule <smiles>OCCN(CC(O)=O)CC(O)=O</smiles> is an amino dicarboxylic acid that is glycine in which both hydrogens attached to the nitrogen is substituted by a carboxymethyl group and a 2-hydroxyethyl group. It has the role of chelator. Its functional parent is ethanolamine. Its functional parent is iminodiacetic acid. Its functional parent is propionic acid. It is also related to or classified as glycine derivative, amino dicarboxylic acid.
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C=2OC3=C(C(C2O[C@H]4C([C@H]([C@H](C(O4)C)O[C@H]5[C@H](C([C@@H](C(O5)COC(=O)C)O)OC(=O)C)O)OC(=O)C)OC(=O)C)=O)C(=CC(=C3)O)O</smiles> is myricetin 3-(3'''-6'''-diacetylglucosyl)-(1->4)-(2'',3''-diacetylrhamnoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O[Mo](=O)(=O)O[Mo](=O)(=O)[O-]</smiles> is a monovalent inorganic anion that consists of dimolybdic acid where one of the two OH groups has been deprotonated. It is a molybdenum oxoanion and a monovalent inorganic anion. It is a conjugate base of a dimolybdic acid. It is a conjugate acid of a dimolybdate(2-).
The molecule <smiles>C([C@@H](C(=O)O)N)ONC(=O)N</smiles> is a serine derivative that is L-serine in which the hydroxyl hydrogen is replaced by a ureido group. It has a role as a metabolite. It is a member of ureas, a L-serine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a L-serine. It is a tautomer of an O-ureido-L-serine zwitterion.
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3)C(O)=CC(OC)=C2OC</smiles> is 5-Hydroxy-3,3',4',7,8-pentamethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O=C1NC(=O)NC1CCCCO</smiles> is an imidazolidine-2,4-dione substituted by a 4-hydroxybutyl group at position 5. It is also related to or classified as primary alcohol . It is also related to or classified as imidazolidine-2,4-dione.
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)CNC</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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>C1(=CC(=C2C(=C1)O[C@@H]([C@H](C2)O)C3=CC(=C(C(=C3)OC)O)OC)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)OC</smiles> is plumerubroside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)OP(=O)(O)OP(=O)(O)OC/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)CO)O)C)CO)O)O)O</smiles> is a polyprenyl glycosyl phosphate consisting of alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactose attached at the 1-position to decaprenyl phosphate. It is a conjugate acid of an alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol(2-).
The molecule <smiles>OC(CNCC(O)C)C</smiles> is A secondary amino compound that is diethanolamine substituted by methyl groups at positions 1 and 1'. It is a versatile chemical used in a variety of personal care, cosmetic and industrial products. It has the role of surfactant. It has the role of buffer. It has the role of emulsifier. Its functional parent is 1-aminopropan-2-ol.  It is also related to or classified as secondary alcohol . It is also related to or classified as aminodiol, secondary amino compound.
The molecule <smiles>C12=C(C(C(=C(O1)C3=CC=C(C=C3)OC)O)=O)C(=CC(=C2CCC(C)(C)OC)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)O</smiles> is Caohuoside D. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H+].CN(C)C(=O)NC1CCC(CC1)CCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl</smiles> is an organic cation obtained by protonation of cariprazine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cariprazine.
The molecule <smiles>C12=C(C=CC=C1)N=C3[C@]([C@@]4(/C(/C[NH+]5[C@@H](C4)[C@]32CC5)=C\C)[H])(C(=O)OC)C(O)O</smiles> is major species at pH 7.3. It is also related to or classified as organic cation, organic heterotetracyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>C=1(C=CC=CC1)CCCN</smiles> is A phenylalkylamine that is benzene in which one of the hydrogens is substituted by a 3-aminopropyl group.   It is also related to or classified as phenylalkylamine . It is also related to or classified as benzenes, primary amino compound.
The molecule <smiles>[O-]C(=O)CS([O-])(=O)=O</smiles> is an organosulfonate oxoanion that is the dianion of sulfoacetic acid arising from deprotonation of carboxylic acid and sulfo groups. It is also related to or classified as alkanesulfonate oxoanion . It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>[NH3+][C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12)C([O-])=O</smiles> is zwitterionic form of S-inosyl-L-homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>OC(=O)CCCCCCCN</smiles> is an omega-amino fatty acid that is octanoic acid which carries an amino group at position 8. It has the role of human metabolite. It is also related to or classified as medium-chain fatty acid . It is also related to or classified as omega-amino fatty acid.
The molecule <smiles>CC1(C)CC(COS(=O)(=O)c2ccccc2)C(=O)O1</smiles> is A butan-4-olide having a (phenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position.  It is also related to or classified as benzenesulfonate ester . It is also related to or classified as butan-4-olide.
The molecule <smiles>C1(=C(C2=C(C(C(=CO2)C3=CC=C(C(=C3)OC)OC)=O)C(=C1)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O[C@H]5[C@H](C([C@H](C(O5)C)O)O)O)C)OC</smiles> is 5-hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-O-neohesperidoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)OCCN</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and palmitoyl respectively. It derives from an oleic acid and a hexadecanoic acid. It is a tautomer of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>CC1(C)CC(CSC#N)C(=O)O1</smiles> is A butan-4-olide having a thiocyanatomethyl group at the 3-position and two methyl substituents at the 5-position.  It is also related to or classified as thiocyanates . It is also related to or classified as butan-4-olide.
The molecule <smiles>C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a N-acylglycinate that is the conjugate base of glycodeoxycholic acid. It has a role as a human metabolite. It is a conjugate base of a glycodeoxycholic acid.
The molecule <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C(OC)=C1C3=CC=C(OC)C=C3</smiles> is 5-Hydroxyauranetin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O)[H])(CC[C@@]4([C@H](C)C(CCC(C)C)=O)[H])[H])C)[H])C</smiles> is A 3beta-sterol that is cholesterol carrying an oxo group at position 22. It has the role of EC 1.14.15.6 cholesterol monooxygenase (side-chain-cleaving) inhibitor. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 3beta-sterol . It is also related to or classified as cholestanoid.
The molecule <smiles>C1[C@@H]([C@H]1N)C2=CC=CC=C2.Cl</smiles> is a hydrochloride obtained by combining (1S,2R)-tranylcypromine with one equivalent of hydrochloric acid. It contains a (1S,2R)-tranylcypromine(1+). It is an enantiomer of a (1R,2S)-tranylcypromine hydrochloride.
The molecule <smiles>C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@H](C([C@@H](C(O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)OC(=O)C)O</smiles> is apigenin 7-(3''-acetyl-6''-E-p-coumaroylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCC[C@@H](C(=O)O)N</smiles> is an L-lysine derivative with a dansyl group at the N(6)-position. It has a role as an epitope. It is a L-lysine derivative, a non-proteinogenic L-alpha-amino acid and a sulfonamide.
The molecule <smiles>O=C1C2=C(OC(=C1)C)O[C@]3(CC[C@H]4[C@]([C@@H]3C2)(CC[C@@H]5[C@@]4(CCC(C5(C)C)=O)C)C)C</smiles> is Chevalone F. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O1C2=C(C(OC)=C(OC)C(OC)=C2OC)C(=O)C=C1C3=CC(OC)=C(O)C=C3</smiles> is 4'-Hydroxy-3',5,6,7,8-pentamethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=12O[C@H]([C@@H](C1C=C(C=C2OC)CCCO)CO)C3=CC(=C(C=C3)O)OC</smiles> is (2R,3S)-dihydrodehydrodiconiferyl alcohol. It is also related to or classified as guaiacols . It is also related to or classified as primary alcohol . It is also related to or classified as 1-benzofurans, guaiacyl lignin.
The molecule <smiles>CCCCCCCCCCCCCCCCCc1cccc(O)c1O</smiles> is catechol substituted at position 3 with a heptadecyl group. It is also related to or classified as catechols .
The molecule <smiles>C1(=CC(=C(C(=C1)OC)C(CCC2=CC=C(C=C2)O[C@H]3[C@H](C([C@@H](C(O3)CO)O)O)O)=O)OC)OC</smiles> is Bidenoside B. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CSCCCCCCCCN</smiles> is a primary amino compound that is octylamine in which one of the methyl hydrogens at position 8 has been replaced by a methylthio group. It has a role as a plant metabolite. It is a primary amino compound and an aliphatic sulfide.
The molecule <smiles>O=C1C=CC=2[C@]34O[C@@]5(OC(C)(C)[C@H]([C@H]5O)C)[C@@H](C)[C@H]([C@@]3(C)CCC2[C@]1(CCC(=O)C)C)CC4</smiles> is Blazeispirol Z1. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@@]12CC[C@]34CC[C@H](C[C@]3([H])[C@@]1(C)CCCC2(C)C)[C@H](C)C4</smiles> is atisane. It is also related to or classified as diterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>C[C@@H](NCCC(O)=O)C(O)=O</smiles> is the N-(2-carboxyethyl) derivative of L-alanine. It is a conjugate acid of (R)-beta-alanopine(1-). It is also related to or classified as beta-alanopine .
The molecule <smiles>C=12O[C@@H]([C@H](C1C=C(C=C2OC)CCCO)CO)C3=CC(=C(C=C3)O)OC</smiles> is (2S,3R)-dihydrodehydrodiconiferyl alcohol. It is also related to or classified as guaiacols . It is also related to or classified as primary alcohol . It is also related to or classified as 1-benzofurans, guaiacyl lignin.
The molecule <smiles>CCCCCCCCCCCCCCCc1c(C)c(C)c(C)c(O)c1O</smiles> is catechol substituted at positions 3, 4 and 5 (4, 5 and 6) with methyl groups and at position 6 (3) with a pentadecyl group. It has the role of allergen. It has the role of hapten. It is also related to or classified as catechols .
The molecule <smiles>C1(=CC2=C(C(=C1)O[C@H]3[C@H](C([C@@H](C(O3)CO)O)O)O)C(C[C@@H](O2)C4=CC(=C(C(=C4)OC)O)OC)=O)O</smiles> is Peruvianoside I. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(=O)O)O</smiles> is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of oxalic acid. It has a role as an Escherichia coli metabolite. It derives from an oxalic acid. It is a conjugate acid of an oxalyl-CoA(5-).
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)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1c(oc2c(c(O)cc(O)c2c1=O)C(C)(C)C=C)-c1ccccc1</smiles> is A 7-hydroxyflavonol that is  3-methylgalangin substituted by a 1,1-dimethylallyl group at position 8. Its functional parent is galangin. It is also related to or classified as monomethoxyflavone .  It is also related to or classified as 7-hydroxyflavonol . It is also related to or classified as dihydroxyflavone.
The molecule <smiles>[C@]1([C@H](C(=C(C(C1)=O)OC)[O-])O)(CO)O</smiles> is major species at pH 7.3. It is also related to or classified as enolate . It is also related to or classified as cyclitol .
The molecule <smiles>C=12O[C@@H]([C@H](C1C=C(C=C2OC)/C=C/CO)CO)C3=CC(=C(C=C3)O)OC</smiles> is A dehydrodiconiferyl alcohol that has (2S,3R)-configuration. A natural product isolated from several plant species including Allium sativum and Codonopsis pilosula. It has the role of antioxidant. It has the role of plant metabolite. It is also related to or classified as dehydrodiconiferyl alcohol .
The molecule <smiles>CCC(C)O</smiles> is a secondary alcohol that is butane substituted by a hydroxy group at position 2. It derives from a hydride of a butane.
The molecule <smiles>[H]C(=O)CN1C(=O)C(=O)NN=C1S\C=C\C1=C(N2C(=O)[C@@H](NC(=O)C(=N/OC)\C3=CSC(N)=N3)[C@@]2([H])SC1)C(O)=O</smiles> is A cephalosporin compound having (E)-2-{[5,6-dioxo-4-(2-oxoethyl)-1,4,5,6-tetrahydro-1,2,4-triazin-3-yl]sulfanyl}ethenyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups; a third-generation cephalosporin antibiotic. It has the role of antibacterial drug. It is also related to or classified as cephalosporin .
The molecule <smiles>CCCCC/C=C\\C/C=C\\CC(=O)/C=C/C=C\\CCCC(=O)O</smiles> is an oxoicosatetraenoic acid that consists of (5Z,7E,11Z,14Z)-icosatetraenoic acid with the oxo substituent located at position 9. It is an oxoicosatetraenoic acid and an enone. It derives from an arachidonic acid. It is a conjugate acid of a 9-oxo-ETE(1-).
The molecule <smiles>C/C=C\1/C[NH+]2CC[C@]34C5=CC=CC=C5N=C4[C@]2([H])C[C@@]1([C@@]3(CO)C(=O)OC)[H]</smiles> is major species at pH 7.3. It is also related to or classified as ammonium ion derivative, monoterpenoid indole alkaloid.