mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactotetraose in which the four D-galactose units are connected by three beta-(1->6)-linkages. It is also related to or classified as galacotetraose.
The molecule <smiles>C=1C=C(C=CC1)OC(=O)CCCCCCCCC#CI</smiles> is Phenyliodoundecynoate. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CC(=O)N[C@@H](CCCC[NH3+])C(=O)OC</smiles> is an organic cation that is the conjugate acid of N(alpha)-acetyl-L-lysine methyl ester, obtained by protonation of the side-chain amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It derives from a L-lysinium(1+). It is a conjugate acid of a N(alpha)-acetyl-L-lysine methyl ester.
The molecule <smiles>CCOCCCO</smiles> is a hydroxyether that is propan-1-ol substituted by an ethoxy group at position 3. It has a role as a metabolite. It is a member of propan-1-ols and a hydroxyether.
The molecule <smiles>O.O.O.O.O.O.O.[Fe++].[O-]S([O-])(=O)=O</smiles> is A hydrate that is the heptahydrate form of iron(2+) sulfate. It is used as a source of iron in the treatment of iron-deficiency anaemia (generally in liquid-dosage treatments; for solid-dosage treatments, the monohydrate is normally used). It has the role of nutraceutical. It has the role of reducing agent. It has the role of anti-anaemic agent. It is also related to or classified as iron molecular entity, hydrate.
The molecule <smiles>OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is A D-talopyranose with a beta-configuration at the anomeric position. It is also related to or classified as D-talopyranose .
The molecule <smiles>CCCCC\C=C\C=C\C(O)C\C=C\C=C\C(O)=O</smiles> is A polyunsaturated fatty acid that is hexadeca-2,4,8,10-tetraenoic acid substituted by a hydroxy group at position 7. All 4 double bonds have E- (trans-) geometry.  It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy polyunsaturated fatty acid, straight-chain fatty acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A lipid A derivative that consists of a branched dodecasaccharide made up from four galactose, five glucose, one N-acetylglucosamine and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage.  It is also related to or classified as dodecanoate ester . It is also related to or classified as lipid As.
The molecule <smiles>SC([S-])=S</smiles> is hydrogen trithiocarbonate. It is a conjugate acid of trithiocarbonate. It is also related to or classified as thiocarbonyl compound.
The molecule <smiles>O1[C@H]([C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A D-idofuranose in which the carbon bearing the anomeric hydroxy group has alpha configuration at the anomeric centre. It is also related to or classified as D-idofuranose .
The molecule <smiles>C#CC#CC#C/C=C/C=O</smiles> is an enynal that is nonenal with a double bond at position 2 and triple bonds at positions 4, 6, and 8. It has a role as a metabolite.
The molecule <smiles>CC1=NC=C(C(=C1O)CN)COP(=O)(O)O</smiles> is a vitamin B6 phosphate that is the phosphoric ester derivative of pyridoxamine. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a vitamin B6 phosphate, an aminoalkylpyridine, a monohydroxypyridine and a member of methylpyridines. It derives from a pyridoxamine. It is a conjugate acid of a pyridoxamine 5'-phosphate(1-).
The molecule <smiles>CN(CC[C@H]([NH3+])CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)n1ccc(N)nc1=O)C(N)=[NH2+]</smiles> is A  guanidinium ion that is the conjugate acid of blasticidin S. It is a conjugate acid of blasticidin S. It is also related to or classified as guanidinium ion . It is also related to or classified as antibiotic antifungal agent.
The molecule <smiles>CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCC[NH3+])C(=O)O1</smiles> is an organic cation obtained by the protonation of the amino group of FR901469. It is a conjugate acid of FR901469. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A lipid A derivative that consists of a branched dodecasaccharide made up from four galactose, six glucose and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage.  It is also related to or classified as dodecanoate ester . It is also related to or classified as tetradecanoate ester . It is also related to or classified as lipid As.
The molecule <smiles>CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc12</smiles> is zotepine. It has the role of serotonergic drug. It has the role of alpha-adrenergic drug. It has the role of second generation antipsychotic. It is also related to or classified as dibenzothiepine, tertiary amino compound.
The molecule <smiles>C[N+](C)(C)CCOS(O)(=O)=O</smiles> is choline hydrogen sulfate. It is a conjugate acid of choline sulfate.  It is also related to or classified as quaternary ammonium ion . It is also related to or classified as choline sulfates.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=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-) obtained by deprotonation of the phosphate and diphosphate OH groups of (17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoyl-CoA.
The molecule <smiles>C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O</smiles> is a triterpenoid saponin that is cucurbitacin I attached to a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. It has been isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a cucurbitacin, a monosaccharide derivative, a triterpenoid saponin and a tertiary alpha-hydroxy ketone. It derives from a cucurbitacin I.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]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]-4-fluorobenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCC1CC1CCCCCCCCCC(=O)O</smiles> is a C18, saturated fatty acid composed of octadecanoic acid having an 11,12-methylene substituent forming a cyclopropane. It is a carbocyclic fatty acid, a saturated fatty acid and a long-chain fatty acid.
The molecule <smiles>CCCCCCCCCCCC(O)CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is A multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of phytanoyl-CoA. It has the role of human metabolite.  It is also related to or classified as 3-methyl fatty acyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) . It is also related to or classified as multi-methyl-branched fatty acyl-CoA(4-).
The molecule <smiles>CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is A 3-oxoacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of acetoacetyl-CoA. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as 3-oxoacyl-CoA(4-) .
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1(O)[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2</smiles> is an oxaspiro compound that is spirost-5-en substituted by hydroxy groups at positions 3 and 17 (3beta,25R stereoisomer). It has the role of metabolite. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as sapogenin . It is also related to or classified as 17alpha-hydroxy steroid, oxaspiro compound, organic heterohexacyclic compound.
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A lipid A derivative that consists of a branched decasaccharide made up from two galactose, give glucose, one N-acetylglucosamine and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage.  It is also related to or classified as dodecanoate ester . It is also related to or classified as lipid As.
The molecule <smiles>O([C@@H]1C(O)[C@H](O)[C@@H](OC1C)OC2C(OC=3C(C2O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)[C@@H]5OC([C@@H](O)C(O)C5O)CO</smiles> is Leucodelphinidin 3-O-(beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1CCN(C1)C(=O)CN2C(=O)C(=CC3=CNC4=C3C=C(C=C4)Br)SC2=O</smiles> is 5-[(5-bromo-1H-indol-3-yl)methylidene]-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]thiazolidine-2,4-dione. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(O)(P(=O)(O)O)P(=O)(O)O</smiles> is a 1,1-bis(phosphonic acid) that is (ethane-1,1-diyl)bis(phosphonic acid) having a hydroxy substituent at the 1-position. It inhibits the formation, growth, and dissolution of hydroxyapatite crystals by chemisorption to calcium phosphate surfaces. It has a role as a bone density conservation agent, a chelator and an antineoplastic agent. It is a conjugate acid of an etidronic acid(2-).
The molecule <smiles>CC(C)N(C[C@H]1[C@H]([C@@H](N1)CO)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylbenzenesulfonamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F</smiles> is a 3-hydroxy steroid that is 17beta-estradiol in which the 7alpha hydrogen has been replaced by a nonyl group in which one of the hydrogens of the terminal methyl has been replaced by a (4,4,5,5,5-pentafluoropentyl)sulfinyl group. An estrogen receptor antagonist, it is used in the treatment of breast cancer. It has a role as an antineoplastic agent, an estrogen receptor antagonist and an estrogen antagonist. It is a 3-hydroxy steroid, a 17beta-hydroxy steroid, an organofluorine compound and a sulfoxide. It derives from a hydride of an estrane.
The molecule <smiles>O=C(OCCOCCOC(=O)C1=C(C(=O)OCCOCCO)C=CC=C1)C2=C(C(=O)OCCOCCOC(=O)C3=C(C(=O)OC)C=CC=C3)C=CC=C2</smiles> is Cochphthester C. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]34CC[C@@H](C[C@]3(O)[C@H](O)C[C@@]21OC4)OS([O-])(=O)=O)[C@H](C)\C=C\CC(C)C</smiles> is an organosulfonate oxoanion obtained by the deprotonation of the sulfate group of eurysterol B hydrogen sulfate. It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>CC(O)CC(C)(C)O</smiles> is A glycol in which the two hydroxy groups are at positions 2 and 4 of 2-methylpentane (isopentane). It is also related to or classified as glycol .
The molecule <smiles>C(C([O-])=O)[C@H](C([O-])=O)SC=NO</smiles> is major microspecies at pH 7.3. Its functional parent is succinate(2-). It is also related to or classified as dicarboxylic acid anion.
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](CCC2=CC=CC=C2)O)C/C=C\\CCCC(=O)O)O</smiles> is a member of the class of prostaglandins Falpha that is latanoprost free acid with a double bond at position 13. It has a role as a metabolite. It derives from a latanoprost free acid.
The molecule <smiles>COC(=O)C1=C2C(=O)C3=C(OC2=C(O)C(OC)=C1)C=C(C)OC3</smiles> is an organic heterotricyclic compound that is 1H,10H-pyrano[4,3-b]chromene substituted by methyl, hydroxy, methoxy, methoxycarbonyl, and oxo groups at positions 3, 6, 7, 9 and 10, respectively. It is produced by cultures of Chaetomium sp. Goe 100/2, which was isolated from marine algae. It has the role of marine metabolite. It has the role of fungal metabolite. It is also related to or classified as methyl ester . It is also related to or classified as polyketide .  It is also related to or classified as phenols . It is also related to or classified as organic heterotricyclic compound, aromatic ether, cyclic ether, cyclic ketone.
The molecule <smiles>O=C1NC(C(=O)NC1CCCN(O)C(=O)/C=C(/CCO)\C)CCCN(O)C(=O)/C=C(/CCO)\C</smiles> is Dimerumic acid. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>P(=O)(O)(OCCN)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1C(C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)=O)=O</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. Its functional parent is prostaglandin E2. It is also related to or classified as prostanoid . It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O</smiles> is typhasterol in which the oxygen atom of the keto group has been substituted by two hydrogen atoms. A member of a biosynthetic pathway to castasterone, it has been isolated from the primary roots of maize. It is a sterol, a brassinosteroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a 3alpha-hydroxy steroid. It derives from a typhasterol.
The molecule <smiles>[O-]C(=O)CC(Cl)C(=O)C(Cl)C([O-])=O</smiles> is an oxo dicarboxylate that is the conjugate base of 2,4-dichloro-3-oxoadipic acid arising from the deprotonation of the two carboxy groups. Major microspecies at pH 7.3. Its functional parent is adipate(2-). It is also related to or classified as oxo dicarboxylate.
The molecule <smiles>CCC1=CSC(=N1)N2[C@H]([C@H]([C@H]2CO)C3=CC=C(C=C3)C=CC)CNC(C)C</smiles> is LSM-38198. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=C(C(=O)NC(=S)N1)CCC(=O)OC</smiles> is 3-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid methyl ester. It is also related to or classified as methyl ester . It is also related to or classified as pyrimidone, pyrimidinethione.
The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]34CC[C@@H](C[C@]3(O)[C@H](O)C[C@@]21OC4)OS([O-])(=O)=O)[C@H](C)CCCC(C)C</smiles> is an organosulfonate oxoanion obtained by the deprotonation of the sulfate group of eurysterol A sulfonic acid. It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[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]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is A tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and N-acetylglucosamine units in a linear sequence, all joined by beta-linkages. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>[S-2]</smiles> is a divalent inorganic anion obtained by removal of both protons from hydrogen sulfide. It is a conjugate base of a hydrosulfide.
The molecule <smiles>CCC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4</smiles> is (6R,7R,8R)-8-(hydroxymethyl)-4-(1-oxopropyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C(O[C@H](CO)COP(=O)(O)OCCN)CCC/C=C\C/C=C\C[C@H](/C=C/C=C\CCCCC)O</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl. Its functional parent is 11(R)-HETE. It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])NC(=O)C(=O)[O-]</smiles> is the conjugate base of N(3)-oxalyl-L-2,3-diaminopropionic acid having anionic carboxy groups and a protonated primary amino group; major species at pH 7.3. It is a conjugate base of a N(3)-oxalyl-L-2,3-diaminopropionic acid.
The molecule <smiles>C=1(C(C)=CC=CC1C)NC(CC23N(CCC2)CCC3)=O.Cl.O.C=1(C(=CC=CC1C)C)NC(CC23N(CCC2)CCC3)=O.Cl</smiles> is Pilsicainide hydrochloride. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=O)CC(=O)CC(=O)C([O-])=O</smiles> is 2,4,6-trioxoheptanoate. Its functional parent is heptanoate. It is also related to or classified as trioxo monocarboxylic acid anion.
The molecule <smiles>CC(C)(C)NC(=O)C(C1=CC=NC=C1)N(C2CC2)C(=O)C3=CSN=N3</smiles> is N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-cyclopropyl-4-thiadiazolecarboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl</smiles> is the cyclic ketal obtained by formal condensation of 1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone with pentane-1,2-diol. A triazole fungicide, it is used commercially as a diastereoisomeric mixture on soft fruit (including apricots, peaches, nectarines, plums and prunes), nuts (including peanuts, pecans and almonds), mushrooms, and grasses grown for seeds. It has the role of xenobiotic. It has the role of EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It has the role of environmental contaminant. It has the role of antifungal agrochemical. It is also related to or classified as dichlorobenzene . It is also related to or classified as cyclic ketal, conazole fungicide, triazole fungicide, triazoles.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide consisting of the linear trisaccharide N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine having alpha-L-fucosyl residues attached at position 2 of the galactose and position 3 of the glucosamine. Corresponds to a partial structure of blood group A type 2 oligosaccharide. It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>C([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)C(=O)C(=O)[O-]</smiles> is an organophosphate oxoanion that is a trianion arising from deprotonation of the carboxylic acid and phosphate groups of 2-dehydro-3-deoxy-6-phospho-D-gluconic acid. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-dehydro-3-deoxy-6-phospho-D-gluconic acid.
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)CO)O)NC(=O)C)O)O)O</smiles> is an amino disaccharide consisting of a beta-L-fucosyl residue attached to N-acetyl-beta-Dglucosamine by a (1->3)-glycosidic linkage. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(CO)[C@@]3([H])[C@H](O)C[C@]12C)C1=CC(=O)OC1</smiles> is A steroid lactone that is card-20(22)-enolide substituted by hydroxy groups at positions 3, 5, 11, 14 and 19. It has the role of metabolite.   It is also related to or classified as butenolide . It is also related to or classified as steroid lactone, hydroxy steroid.
The molecule <smiles>COc1ccc(cc1O)-c1coc2cc([O-])ccc2c1=O</smiles> is A flavonoid oxoanion obtained by deprotonation of the hydroxy group at position 7 of calycosin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of antioxidant. It has the role of metabolite. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide consisting of the linear trisaccharide N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine having alpha-L-fucosyl residues attached at position 2 of the galactose and position 4 of the glucosamine. Corresponds to a partial structure of blood group A type 1 oligosaccharide. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino pentasaccharide.