mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(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]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9NC(C)=O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[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]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=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 oligosaccharide that is a tetracosasaccharide derivative consisting of a linear trisaccharide of beta-D-Man and two beta-D-GlcNAc residues all linked in sequence (1->4), to the mannosyl residue of which are linked a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man linear heptasaccharide group via a (1->3) linkage and a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-Man branched tridecasaccharide group via a (1->6) linkage, while to the beta-D-GlcNAc residue at the reducing end is linked (1->6) an alpha-L-Fuc residue. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>O=C(CCCCCCCCCCC)CCC1=CC(OC)=C(O)C=C1</smiles> is [10]-Paradol. It is also related to or classified as ketone .  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene.
The molecule <smiles>P(=O)([O-])(OC[C@H]([C@@H](O)[C@H](CN1C2=NC(=O)NC(C2(NC3=C1C=C(C)C(=C3)C)OO)=O)O)O)OP(=O)(OC[C@H]4O[C@@H](N5C6=C(C(=NC=N6)N)N=C5)[C@@H]([C@@H]4O)O)[O-]</smiles> is A FADH2 analogue obtained by hydroperoxidation at the C4alpha-position; major species at pH 7.3. Its functional parent is FADH2(2-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (4R,7S,8R)-14-[[(4-chloroanilino)-oxomethyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CC/C=C/C(=O)NC1=CC=C(C=C1)C([O-])=O)O[C@@H]2O[C@@H](C)[C@H](O)C[C@H]2O</smiles> is conjugate base of ascr#8. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=C(C(=C2O)C1)NCC=C)O)/C)OC)OC(=O)N)\\C)C)O)OC.Cl</smiles> is a hydrochloride that is the monohydrochloride salt of retaspimycin. A semi-synthetic water-soluble analogue of geldanamycin used in cancer treatment. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It contains a retaspimycin(1+).
The molecule <smiles>CC(=O)C1=CC=CC=C1</smiles> is a methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group. It has a role as a photosensitizing agent, an animal metabolite and a xenobiotic.
The molecule <smiles>[H][C@@]12C[C@]3(CC1=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]4(C)CCC[C@@]1(OC4=O)[C@]3([H])CC2</smiles> is A gibberellin carboxylic acid anion that is the conjugate base of gibberellin A9, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as gibberellin carboxylic acid anion.
The molecule <smiles>C1CC(C1)C(=O)N2C[C@@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6S,7R,8S)-7-(4-bromophenyl)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> is N-[(5R,6S,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C3)C5=CC=C(O)C=C5)CO)C6OC(C(O)C(O)C6O)CO</smiles> is Kaempferol 3-sophoroside 7-glucuronide. It is also related to or classified as glucosiduronic acid, flavonoids.
The molecule <smiles>C(=O)(C=1C=CN=CC1)[O-]</smiles> is A pyridinemonocarboxylate resulting from the deprotonation of the carboxy group of isonicotinic acid. It is also related to or classified as pyridinemonocarboxylate.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(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]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11NC(C)=O)[C@H]%10O)[C@H](O)[C@H]9NC(C)=O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)C[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[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]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino oligosaccharide that is a heptacosasaccharide derivative consisting of a trisaccharide of beta-D-Man and two beta-D-GlcNAc residues all linked in sequence (1->4), to the Man residue of which are linked a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man heptasaccharide group via a (1->3) linkage and a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-Man tridecasaccharide group via a (1->6) linkage, while to the beta-D-GlcNAc residue at the reducing end is linked (1->6) an alpha-L-Fuc residue. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>[N+](=O)(Cl)[O-]</smiles> is A nitro compound in which the nitrogen of the nitro group is bonded to a chlorine. It is used as a nitrating and chlorinating agent in organic synthesis. It has the role of reagent. It has the role of oxidising agent. It has the role of apoptosis inducer. It is also related to or classified as chlorine molecular entity, nitro compound.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCNc1ccc([N+]([O-])=O)c2nonc12</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are hexadecanoyl and 12-[(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]dodecanoyl respectively. It has the role of fluorescent probe. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine(1+) .
The molecule <smiles>C[C@H](CC\C=C\C(=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)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of ascr#7-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC(=C[C@@H]1C[C@H]([C@@H](O1)OC)[C@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)C</smiles> is a triterpenoid saponin isolated from Sapindus mukorossi and has been shown to exhibit inhibitory activity against platelet aggregation. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a triterpenoid saponin, a disaccharide derivative, a member of oxolanes and a tirucallane triterpenoid.
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)CC4=CC(=CC(=C4)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,5-dihydroxyphenylacetic acid. It is a conjugate acid of a 3,5-dihydroxyphenylacetyl-CoA(4-).
The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCCCC</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of octanoic acid. It has the role of mouse metabolite. Its functional parent is octanoic acid. It is a conjugate acid of S-octanoyl-4'-phosphopantetheine(2-). It is also related to or classified as S-acyl-4'-phosphopantetheine .
The molecule <smiles>C([C@@H]([C@H](C(=O)[O-])O)O)C(=O)C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by removal of a proton from both of the carboxylic acid groups of 5-dehydro-4-deoxy-D-glucarate. It derives from a D-glucarate(2-). It is a conjugate base of a 5-dehydro-4-deoxy-D-glucarate(1-).
The molecule <smiles>C1=CC=C(C(=C1)C(=O)OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 2-hydroxybenzoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 2-hydroxybenzoyl-AMP.
The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCCCCCC</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of decanoic acid. It has the role of mouse metabolite. Its functional parent is decanoic acid. It is a conjugate acid of S-decanoyl-4'-phosphopantetheine(2-). It is also related to or classified as S-acyl-4'-phosphopantetheine .
The molecule <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is conjugate base of cephalosporin C. It is also related to or classified as cephalosporin carboxylic acid anion.
The molecule <smiles>CC(=O)[C@H]([C@@H](COP(=O)([O-])[O-])O)O</smiles> is dianion of 1-deoxy-D-xylulose 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 1-deoxy-D-xylulose 5-phosphate.
The molecule <smiles>[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO</smiles> is the alpha-anomer of 3-deoxy-D-manno-oct-2-ulopyranosonic acid. It is a conjugate acid of 3-deoxy-alpha-D-manno-oct-2-ulosonate. It is also related to or classified as 3-deoxy-D-manno-octulosonic acid.
The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCCCCCCCC</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of dodecanoic acid. It has the role of mouse metabolite. Its functional parent is dodecanoic acid. It is a conjugate acid of S-dodecanoyl-4'-phosphopantetheine(2-). It is also related to or classified as S-acyl-4'-phosphopantetheine .
The molecule <smiles>C1=CC=C(C=C1)C/C(=N/O)/SC[C@@H](C(=O)NCC(=O)O)N</smiles> is an S-conjugate in which the mercapto hydrogen of L-cysteinylglycine has been replaced by an N-hydroxy-2-phenylethanimidoyl group. It is a N-hydroxyimidothioate, a S-conjugate and a dipeptide. It derives from a L-cysteinylglycine. It is a tautomer of a S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine zwitterion.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)([O-])[O-]</smiles> is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of cytidine 2'-phosphate. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a cytidine 2'-phosphate.
The molecule <smiles>C1=CC=CC2=C1NC=3[C@@H](C=CCC3N2)C(=O)O</smiles> is A member of the class of phenazines that is 1,4,5,10-tetrahydrophenazine substituted at position 1 by a carboxy group (the R-enantiomer). It is a conjugate acid of (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylate. It is also related to or classified as aromatic amino acid, phenazines.
The molecule <smiles>CCCC(O)C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is A HETE that consists of arachidonic acid bearing an additional hydroxy substituent at position 17. Its functional parent is icosa-5,8,11,14-tetraenoic acid. It is a conjugate acid of 17-HETE(1-). It is also related to or classified as HETE.
The molecule <smiles>NS(O)(=O)=O</smiles> is the simplest of the sulfamic acids consisting of a single sulfur atom covalently bound by single bonds to hydroxy and amino groups and by double bonds to two oxygen atoms. It is also related to or classified as sulfamic acids.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol It is a conjugate base of a beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.
The molecule <smiles>N[C@@H](Cc1c[nH]cn1)C([O-])=O</smiles> is the L-enantiomer of histidinate(1-),. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of L-histidinate(2-). It is also related to or classified as histidinate(1-) .
The molecule <smiles>C[C@]1(CC[C@H]2[C@H]1C[C@H]3[C@H](CC2=C)OC(=O)C3=C)O</smiles> is a sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, a mthyl group at position 5 and methylidene groups at positions 3 and 8 (the 3aR,4aR,5R,7aS,9aS stereoisomer). Isolated from the aerial parts of Inula hupehensis, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an organic heterotricyclic compound, a sesquiterpene lactone and a tertiary alcohol.
The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCCCCCCCCCC</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of tetradecanoic acid. It has the role of mouse metabolite. Its functional parent is tetradecanoic acid. It is a conjugate acid of S-tetradecanoyl-4'-phosphopantetheine(2-). It is also related to or classified as S-acyl-4'-phosphopantetheine .
The molecule <smiles>C[C@@H]1CC[C@H](C12CC[C@@H]3C2=C[C@@]4([C@H]3C(CC4)(C)C)C)C</smiles> is a spirocyclic diterpene with formula C20H32 which is produced by a diterpene cyclase gene expressed in an engineered Streptomyces host. It is a diterpene, a spiro compound and a polycyclic olefin.
The molecule <smiles>[NH3+][C@@H](Cc1c[nH]c[nH+]1)C([O-])=O</smiles> is the L-enantiomer of histidinium(1+). It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of L-histidine. It is also related to or classified as histidinium(1+) .
The molecule <smiles>CNC1=CC2=C(C=C1)C=C3C=CC(=NC)C=C3O2</smiles> is a member of the class of xanthenes that is 3-imino-3H-xanthen-6-amine in which both nitrogens are carrying methyl substituents. The hydrochloride is the biological dye 'acridine red 3B'. It has a role as a histological dye. It is a xanthene dye, an imine, an aromatic amine and a secondary amino compound. It is a conjugate base of an acridine red 3B(1+).
The molecule <smiles>OC[C@H](O)[C@@H](O)CO</smiles> is the L-enantiomer of threitol. It has the role of algal metabolite. It is also related to or classified as threitol.
The molecule <smiles>C1[C@H]([C@@H](C([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[NH3+]</smiles> is an organic cation obtained by protonation of the primary amino groups of 3''-deamino-3''-hydroxykanamycin X. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a 3''-deamino-3''-hydroxykanamycin X.
The molecule <smiles>[O-]C(=O)C1CCCCC1</smiles> is A monocarboxylic acid anion that is the conjugate base of cyclohexanecarboxylic acid. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\C(CCCC)O)O</smiles> is A HETE that consists of arachidonic acid bearing an additional hydroxy substituent at position 16. Its functional parent is icosa-5,8,11,14-tetraenoic acid. It is a conjugate acid of 16-HETE(1-). It is also related to or classified as secondary allylic alcohol . It is also related to or classified as HETE.
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 bile acid glycine conjugate of deoxycholic acid. It has a role as a human metabolite. It derives from a deoxycholic acid. It is a conjugate acid of a glycodeoxycholate.
The molecule <smiles>C1CC(=O)NC(=O)C1</smiles> is a dicarboximide that is piperidine which is substituted by oxo groups at positions 2 and 6. It is a member of piperidones and a dicarboximide.
The molecule <smiles>C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> is 7-methyl-GTP(1+). It is a conjugate acid of 7-methyl-GTP. It is also related to or classified as guanosine 5'-phosphate.
The molecule <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](I)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO</smiles> is 4'-deoxy-4'-iododoxorubicin. Its functional parent is doxorubicin. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as organoiodine compound .
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+]</smiles> is a 2-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 2-oleoyl-sn-glycero-3-phosphoserine, in which the carboxy and phosphate groups are anionic and the amino group is cationic; major species at pH 7.3. It is a conjugate base of a 2-oleoyl-sn-glycero-3-phosphoserine.
The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCCCCCCCCCCCC</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of hexadecanoic acid. It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. It is a conjugate acid of S-hexadecanoyl-4'-phosphopantetheine(2-). It is also related to or classified as S-acyl-4'-phosphopantetheine .
The molecule <smiles>CC(CC1=CC=CC=C1)N(C)CC#C</smiles> is a phenethylamine alkaloid, a tertiary amine and a terminal acetylenic compound. It is a conjugate base of a selegiline(1+).
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O</smiles> is a glucosamine oligosaccharide consisting of 2-acetamido-alpha-D-glucopyranose and 2-acetamido-beta-D-glucopyranose joined together in sequence by a 1->4 glycosidic bond. It is an amino disaccharide, a member of acetamides and a glucosamine oligosaccharide.
The molecule <smiles>CO[C@@H]1CN(CCO1)[C@H]1C[C@@H](O[C@@H](C)[C@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(OC)c4C(=O)c3c(O)c12)C(=O)CO</smiles> is nemorubicin. Its functional parent is doxorubicin. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as morpholines, anthracycline antibiotic.
The molecule <smiles>C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)[O-])O)[C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O</smiles> is a carbohydrate acid derivative anion obtained by deprotonation of the phosphate and carboxy groups of 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid 9-phosphate It is a carbohydrate acid derivative anion and an organophosphate oxoanion. It is a conjugate base of a 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid 9-phosphate.
The molecule <smiles>C[C@@H]([C@H](C(=O)O)O)C(=O)O</smiles> is an erythro-3-methylmalic acid. It is a conjugate acid of a D-erythro-3-methylmalate(2-). It is an enantiomer of a L-erythro-3-methylmalic acid.
The molecule <smiles>COC1=CC=CC=C1C(=O)O</smiles> is a methoxybenzoic acid that is the methyl ether of salicylic acid. It has a role as a non-steroidal anti-inflammatory drug and a flavouring agent. It is a conjugate acid of an O-methylsalicylate.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(SCCNC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)=O)C)[H])C)O)[H])C</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of cholic acid. It has the role of mouse metabolite. Its functional parent is cholic acid. It is a conjugate acid of S-choloyl-4'-phosphopantetheine(2-). It is also related to or classified as S-acyl-4'-phosphopantetheine .
The molecule <smiles>NC(=O)OC[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of O-carbamoyl-L-serine having an anionic carboxy group and a protonated amino group. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CCN1C=C(C(=O)C2=C1C=C(C=C2)C3=CC=NC=C3)C(=O)O</smiles> is a quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid that is substituted by an ethyl group at position 1 and by a pyridin-4-yl group at position 7. An antibacterial drug, active against Neisseria gonorrhoeae, it has been used for treating urinary tract infections and certain sexually transmitted diseases. It has a role as an antibacterial drug and an antiinfective agent. It is a quinolone antibiotic, a quinolinemonocarboxylic acid and a member of pyridines.
The molecule <smiles>OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1</smiles> is A 1,3-diazepanone ring with two 4-(hydroxymethyl)benzyl groups as substituents at positions N-1 and N-4, two benzyl groups at C-4 and C-7, and two hydroxy groups at C-5 and C-6 respectively. It has the role of metabolite. It has the role of anti-HIV agent. It is also related to or classified as diazepanone, ureas.
The molecule <smiles>CC\C=C/C[C@@H]1[C@@H](CC([O-])=O)CCC1=O</smiles> is A 5-oxo monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of jasmonic acid. The major species at pH 7.3. It has the role of plant metabolite. It is also related to or classified as jasmonic acid anion . It is also related to or classified as Jasmonate derivatives.
The molecule <smiles>C1=CC(=CC=C1C(=[NH2+])N)OCCCOC2=CC=C(C=C2)C(=[NH2+])N</smiles> is a guanidinium ion obtained by protonation of both guanidino groups of propamidine. It is a conjugate acid of a propamidine.