mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(CC[C@@H](C(N1[C@@H](CCC1)C(=O)N[C@@H]([C@H](CC)C)C(O)=O)=O)NC([C@H](C(C)C)NC([C@H](CC2=CC=CC=C2)NC(=O)[C@H]3N(CCC3)C([C@H](CC4=CC=C(C=C4)O)N)=O)=O)=O)(=O)O</smiles> is A seven amino acid oligopeptide fragment of the human milk protein, beta-casein. It is an inhibitor of pancreatic elastase, 5-HT2-serotonin receptors, mu-opioid receptors and delta-opioid receptors. It has the role of EC 3.4.21.36 (pancreatic elastase) inhibitor. It has the role of serotonergic antagonist. It has the role of mu-opioid receptor antagonist. It has the role of delta-opioid receptor antagonist. It has the role of human metabolite. It is a conjugate acid of beta-casomorphin-7 (human)(1-). It is also related to or classified as oligopeptide .
The molecule <smiles>CC(O)(CC([O-])=O)CC([O-])=O</smiles> is A dicarboxylic acid dianion that results from the removal of a proton from both of the carboxylic acid groups of 3-hydroxy-3-methylglutaric acid. It has the role of plant metabolite. It has the role of human metabolite. Its functional parent is glutarate(2-). It is also related to or classified as 3-hydroxydicarboxylate(2-) . It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CCC([O-])=O</smiles> is the conjugate base of propionic acid; a key precursor in lipid biosynthesis. It has the role of human metabolite. It is also related to or classified as fatty acid anion 3:0 .
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=CN=CC=C3)C)OC)C</smiles> is 1-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as hexadecanoyl while the phosphatidyl acyl groups at position 1 and 2 are specified as hexadecanoyl and (9Z,12Z-octadecadienoyl) respectively. It derives from a hexadecanoic acid and a linoleic acid. It is a conjugate acid of a N,1-dipalmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-).
The molecule <smiles>O(C=1C=C(CC=C)C=CC1OC(=O)C)C(=O)C</smiles> is 4-Allyl-1,2-diacetoxybenzene. 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]1[C@@H](C[C@H]2[C@H]([C@@H]1O)C=C[C@@H]3[C@@]2(C(=O)[C@]4([C@@H](C3)/C=C/C=C/C=C/C(=O)O)C(=O)[C@H](OC4=O)CSC[C@H](C(=O)O)NC(=O)C)C)OC(=O)C</smiles> is an organic heterotetracyclic compound isolated from the bacterial strain Streptomyces lucensis MA7349 and has been shown to exhibit antibacterial activity. It has a role as an antimicrobial agent, an antibacterial agent and a bacterial metabolite. It is an organic heterotetracyclic compound, an oxaspiro compound, a dicarboxylic acid, an acetate ester, a ketolactone, a member of acetamides and an organic sulfide.
The molecule <smiles>CCCCCCCC/C=C\\CCC/C=C/C(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,7Z)-hexadecadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,7Z)-hexadecadienoyl-CoA(4-).
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCNC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)O</smiles> is a 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine in which the alk-1-enyl and N-acyl groups are specified as 1Z-octadecenyl and arachidonoyl respectively. It derives from an arachidonic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine(1-).
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3</smiles> is N-[(4S,7S,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>ON1CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O</smiles> is A cyclic hydroxamic acid siderophore that is produced by several bacterial species and exhibits antitumour activity. It has the role of siderophore. It has the role of antineoplastic agent. It has the role of marine metabolite. It has the role of bacterial metabolite. It is a conjugate acid of desferrioxamine E(3-).   It is also related to or classified as macrocycle . It is also related to or classified as cyclic hydroxamic acid, cyclic desferrioxamine.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z)-octadecatetraenoic acid. It is a member of the n-3 PUFA and is the product of alpha-linolenic acid metabolism. It has a role as a mouse metabolite. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a stearidonoyl bioconjugate. It derives from an all-cis-octadeca-6,9,12,15-tetraenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA(4-).
The molecule <smiles>C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O</smiles> is an androgen that is nalandrone carrying two methyl substituents at positions 7alpha and 17. It has a role as an anabolic agent and an androgen. It is a 17beta-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a hydride of an estrane.
The molecule <smiles>CS(=O)(=O)O.CS(=O)(=O)O.C=CCNC1=NC(=NC(=N1)N2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)NCC=C</smiles> is the dimethanesulfonate salt of almitrine. It has a role as a central nervous system stimulant. It contains an almitrine.
The molecule <smiles>OC(=O)c1ccc2ccccc2n1</smiles> is A quinolinemonocarboxylic acid having the carboxy group at the 2-position. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is a conjugate acid of quinaldate. It is also related to or classified as quinolinemonocarboxylic acid.
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC(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 glutaric acid. It has the role of mouse metabolite. Its functional parent is coenzyme A. It is a conjugate acid of glutaryl-CoA(5-). It is also related to or classified as glutaryl-CoAs .
The molecule <smiles>C1CCN(CC1)CCNC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)O)C)O)Cl)C</smiles> is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug, a dermatologic drug, a vasoconstrictor agent and an anti-allergic agent. It derives from a Delta(1)-progesterone.
The molecule <smiles>CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O.[Gd+3]</smiles> is a non-ionic gadolinium chelate having a macrocyclic tetraamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI). It has a role as a MRI contrast agent.
The molecule <smiles>CC(CCC(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-methylglutaric acid. It has a role as a mammalian metabolite. It is a conjugate base of a 2-methylglutaric acid.
The molecule <smiles>[H]C(=O)SC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is S-formylmycothiol. Its functional parent is mycothiol. It is also related to or classified as 2-deoxy-alpha-D-glucoside .
The molecule <smiles>[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O</smiles> is A 3beta-hydroxy steroid that is 5beta-cholestane containing a double bond between positions 7 and 8, and substituted by an oxo group at position 6 and by hydroxy groups at the 3beta, 14alpha, 22 pro-R and 25 positions. Its functional parent is ecdysone. It is a conjugate acid of 2-deoxyecdysone 22-phosphate(2-). It is also related to or classified as 3beta-hydroxy steroid .     It is also related to or classified as enone . It is also related to or classified as 14alpha-hydroxy steroid, 22-hydroxy steroid, 25-hydroxy steroid, 6-oxo steroid.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC(CC([O-])=O)(C)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA oxoanion that results from the removal of all five protons from the phosphate and carboxylic acid groups of 3-hydroxy-3-methylglutaryl-CoA. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>CC1=C(C=C(C=C1[N+](=O)[O-])NO)NO</smiles> is a member of the class of nitrotoluenes that is ortho-nitrotoluene bearing two additional hydroxylamino substituents located at the two positions meta to the nitro group. It has a role as a xenobiotic metabolite. It is a nitrotoluene and a member of hydroxylamines.
The molecule <smiles>O=C1C2=C(OC([C@H]1O)(C)C)C=3C(=O)[C@@H]4[C@H](C)[C@H](C3C(=C2)CC=C(C)C)C4</smiles> is Aintennol E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
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]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](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](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 hexadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked two N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units [linked (1->3) and (1->6)], while to the N-acetyl-beta-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide, carbohydrates and carbohydrate derivatives.
The molecule <smiles>C1CCC2=C(C1)C=CC(=C2)O</smiles> is a member of the class tetralins that is 1,2,3,4-tetrahydronaphthalene which is substituted at position 6 by a hydroxy group.
The molecule <smiles>C1=CC=C(C=C1)CC(=O)NCC(=O)[O-]</smiles> is a monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of phenylacetylglycine. The major species of phenylacetylglycine at pH 7.3. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a phenylacetylglycine.
The molecule <smiles>C=1(C2=CC=CC=C2C=3N=NN(N3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C([O-])=O)O)O)O)OC=5C=CC(=CC5C1Br)CN6C(=NC(=C6C(=O)[O-])Cl)CCCC</smiles> is zolarsartan-2-N-beta-D-glucuronide(2-). It is also related to or classified as beta-D-glucuronoside(1-) . It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCCC(C(=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)O</smiles> is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxystearic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 2-hydroxyoctadecanoic acid. It is a conjugate acid of a 2-hydroxystearoyl-CoA(4-).
The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@H](O[C@H]4[C@@H](O)[C@H](O[C@H](O)[C@@H]4NC(=O)C)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5NC(=O)C)CO)O[C@@H]([C@@H]2O)CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-Acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl</smiles> is a member of the class of imidazoles that is 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol in which the hydroxyl hydrogen is replaced by a 4-chlorobenzyl group. It is an ether, a member of imidazoles, a dichlorobenzene and a member of monochlorobenzenes.
The molecule <smiles>C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O</smiles> is a gallate ester resulting from the formal condensation of gallic acid with the (5R)-hydroxy group of (-)-quinic acid (i.e. the hydroxy group on the same side of the cyclohexane ring as the carboxy group). It is a gallate ester, a monocarboxylic acid and a tertiary alcohol. It derives from a gallic acid and a (-)-quinic acid.
The molecule <smiles>C1=CC=CC2=C1C(=C(C(O2)=O)[C@@H](CC(C)=O)C3=CC=CC=C3)[O-]</smiles> is an organic anion that is the conjugate base of (S)-warfarin, obtained by deprotonation of the hydroxy group. It is also related to or classified as organic anion.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C([C@@H](C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5</smiles> is a 2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate that has (S)-configuration. It is a blocker of L- and T-type Ca(2+) channels. It has a role as a calcium channel blocker. It is an enantiomer of a (R)-efonidipine.
The molecule <smiles>C=12C(=C(C(=CC1C(=CC(O2)=O)C)F)O)F</smiles> is 6,8-difluoro-7-hydroxy-4-methylcoumarin. It has the role of fluorochrome. It is also related to or classified as hydroxycoumarin.
The molecule <smiles>[H+].[H+].NCCS.OC(C(O)C([O-])=O)C([O-])=O</smiles> is cysteamine bitartrate. It is also related to or classified as thiol . It is also related to or classified as tartrate salt.
The molecule <smiles>CNC1=CC2=C(C=C1)C=C3C=CC(=NC)C=C3O2.Cl</smiles> is a hydrochloride obtained by combining the free base of acridine red 3B with one molar equivalent of hydrogen chloride. Used for staining RNA in conjunction with malachite green. It has a role as a histological dye. It contains an acridine red 3B(1+).
The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCC</smiles> is A 1-acyl-2-dodecanoyl-sn-glycerol-3-phosphate in which the 1-acyl group is also dodecanoyl (lauroyl). It is a conjugate acid of 1,2-dilauroyl-sn-glycero-3-phosphate(2-). It is also related to or classified as 1-acyl-2-dodecanoyl-sn-glycero-3-phosphate . It is also related to or classified as dodecanoate ester .
The molecule <smiles>C1=C[C@@H]([C@H](C(=C1)C(=O)[O-])[NH3+])O</smiles> is a 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid. It is an enantiomer of a (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion. It is a tautomer of a (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid.
The molecule <smiles>CCCCCCCCC1=CC=C(C=C1)C(=O)N2CCC(CC2)O</smiles> is a tertiary carboxamide resulting from the formal condensation between of the carboxy group of p-octylbenzoic acid with the amino group of 4-hydroxypiperidine. It has a role as an EC 2.7.1.91 (sphingosine kinase) inhibitor. It is a N-acylpiperidine, a tertiary carboxamide and a secondary alcohol.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(C1=CC(CCC(=O)C)=CC(OC)=C1O)C</smiles> is 4-(4-hydroxy-3,5-dimethoxyphenyl)butan-2-one. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>Cc1ncc(C([O-])=O)c(CO)c1O</smiles> is A pyridoxate that is the conjugate base of 5-pyridoxic acid, obtained by deprotonation of the carboxy group. Its functional parent is nicotinate. It is also related to or classified as pyridoxate.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=C4F</smiles> is N-[(5R,6R,9R)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzenesulfonamide. 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)C(=CN2)C(=O)C#N</smiles> is a member of the class of indoles that is 1H-indole which is substituted by a nitriloacetyl group at the 3 position. It has a role as an Arabidopsis thaliana metabolite. It is an alpha-ketonitrile and a member of indoles.
The molecule <smiles>C(CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)N</smiles> is a synthetic glycoside that consists of the branched hexasaccharide beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf having a 2-aminoethyl moiety at the reducing-end anomeric centre. It is a hexasaccharide derivative and a glycoside. It derives from a beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf.
The molecule <smiles>CC1C(CCN1CC2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3OC)NC)Cl</smiles> is a benzamide obtained by formal condensation of the carboxy group of 5-chloro-2-methoxy-4-(methylamino)benzoic acid with the amino group of 1-benzyl-2-methylpyrrolidin-3-amine. It is a N-alkylpyrrolidine, a member of benzamides, a tertiary amino compound and a member of monochlorobenzenes.
The molecule <smiles>CSC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> is S-methyl-5-thio-alpha-D-ribose 1-phosphate. It has the role of mouse metabolite. Its functional parent is D-ribose. It is a conjugate acid of S-methyl-5-thio-alpha-D-ribose 1-phosphate(2-). It is also related to or classified as thioribose phosphate, ribose monophosphate.
The molecule <smiles>Cc1ccc(C([O-])=O)c(N)c1O</smiles> is the conjugate base of 3-hydroxy-4-methylanthranilic acid. Its functional parent is anthranilate. It is also related to or classified as aminobenzoate, hydroxybenzoate.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O</smiles> is a branched amino pentasaccharide consisting of three alpha-L-rhamnose residues [linked sequentially (1->3) and (1->2); one at the reducing end] and two N-acetyl beta-D-glucosaminyl residues [one linked (1->3) to the reducing-end rhamnose and the other linked (1->3) to the non-reducing-end rhamnose].
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino heptasaccharide in which a tetrasaccharide backbone consisting of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and  beta-D-glucose residues linked sequentially (1->3), (1->3) and (1->4), the galactose residue at the non-reducing end of which carries via a (1->6) linkage a trisaccharide side-chain comprising N-acetyl-alpha-neuraminyl, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked (2->6) and (1->4). It is also related to or classified as glucosamine oligosaccharide, neuraminic acids, amino heptasaccharide.
The molecule <smiles>CCC1=C(C(=NC1=O)/C=C\\2/C(=C(/C(=C/C3=C(C(=C(N3)/C=C\\4/C(=C\\C)/[C@H](C(=O)N4)C)C)CCC(=O)[O-])/N2)CCC(=O)[O-])C)C</smiles> is dicarboxylate anion of (2R,3Z)-phycocyanobilin. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a (2R,3Z)-phycocyanobilin.
The molecule <smiles>CC1=C/C(=C(\\C2=CC=C(C=C2)N(C)C)/C3=CC=C(C=C3)[N+](C)(C)C)/C=CC1=[N+](C)C</smiles> is an iminium ion that forms the cationic portion of the histological dye 'iodine green'. It is an iminium ion and a quaternary ammonium ion.
The molecule <smiles>C1=CC=C(C=C1)CS(=O)(=O)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=CC=C3)CO</smiles> is (2R,3S,4R)-4-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C(OC)C1=CC(O)=C(C/C=C(/CCC=C(C)C)\C)C=C1</smiles> is Nocarasin B. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)O)O</smiles> is a UDP-amino sugar having alpha-D-kanosamine as the amino sugar component. It derives from an alpha-D-kanosamine. It is a conjugate acid of an UDP-alpha-D-kanosamine(1-).
The molecule <smiles>C1[C@H]([NH+]=C(S1)N)C(=O)[O-]</smiles> is a 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion that has R-configuration. The major species at pH 7.3. It is an enantiomer of a D-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion. It is a tautomer of a L-2-amino-Delta(2)-thiazoline-4-carboxylic acid.
The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCC</smiles> is A 1-acyl-2-dodecanoyl-sn-glycerol-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dilauroyl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1-acyl-2-dodecanoyl-sn-glycero-3-phosphate(2-) .
The molecule <smiles>O[C@@H]1C=CC=C([C@@H]1C([O-])=O)C(=O)CCC([O-])=O</smiles> is dicarboxylate anion of (1S,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid. It is also related to or classified as dicarboxylic acid dianion .