mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A sapogenin that is olean-12-en-28-oic acid substituted by a beta-hydroxy group at position 3 and an oxo group at position 23. Its functional parent is oleanolic acid. It is a conjugate acid of gypsogenin(1-). It is also related to or classified as aldehyde .   It is also related to or classified as sapogenin . It is also related to or classified as monocarboxylic acid, pentacyclic triterpenoid.
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)C4=CC=CC=N4)CO</smiles> is (2R,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)O)OO</smiles> is a hydroperoxy(hydroxy)icosatetraenoic acid that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the hydroxy and hydroperoxy substituents are located at positions 5S and 15S respectively. It is a secondary allylic alcohol and a hydroperoxy(hydroxy)icosatetraenoic acid. It is a conjugate acid of a (5S)-hydroxy-(15S)-hydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoate.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1</smiles> is A 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of dGDP. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as 2'-deoxyribonucleoside 5'-diphosphate(3-) .
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)NC1=C2C(=NC(=N1)SC)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)O</smiles> is a nucleotide-amino acid that is the N(6)-L-threonylcarbamoyl derivative of 2-methylthioadenine 5'-monophosphate. It is a nucleotide-amino acid, a member of ureas, an aryl sulfide and a L-threonine derivative. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>CN1CCCN=C1/C=C/C2=CC=CS2</smiles> is a carboxamidine that is 1,4,5,6-tetrahydropyrimidine that is substituted at position 1 by a methyl group and at position 2 by an (E)-2-(2-thienyl)vinyl group. It is used, particularly as the embonate [4,4'-methylenebis(3-hydroxy-2-naphthoate)] salt, as an anthelmintic that is effective against intestinal nematodes including threadworms, roundworms and hookworms, and is included in the WHO 'Model List of Essential Medicines'. It has a role as an antinematodal drug. It is a member of thiophenes, a carboxamidine and a member of 1,4,5,6-tetrahydropyrimidines.
The molecule <smiles>CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C2=CC=CC=C2</smiles> is an L-tyrosine derivative that is the ethyl ester of N-benzoyltyrosine. It has a role as a chromogenic compound. It is a L-tyrosine derivative, an ethyl ester, a member of phenols and a member of benzamides.
The molecule <smiles>OC1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O</smiles> is A 5-oxo monocarboxylic acid anion that is the conjugate base of dehypoxanthine futalosine. It is also related to or classified as 5-oxo monocarboxylic acid anion.
The molecule <smiles>CC1=C[C@H]2[C@@]3(CCC(=O)C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C)(C)C)C</smiles> is a 3-oxo steroid that is andrastin C in which the acetoxy group at the 3beta position has undergone formal oxidative cleavage to afford the corresponding 3-oxo derivative. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has a role as a Penicillium metabolite and an EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is a 3-oxo steroid, a 15-hydroxy steroid, a 5beta steroid, a 17-oxo steroid, an enol, a meroterpenoid and a methyl ester. It is a conjugate acid of an andrastin D(1-).
The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A sapogenin that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 3 and 23 (the 3beta stereoisomer). It has the role of plant metabolite. Its functional parent is oleanolic acid. It is a conjugate acid of hederagenin(1-).  It is also related to or classified as sapogenin . It is also related to or classified as pentacyclic triterpenoid, dihydroxy monocarboxylic acid.
The molecule <smiles>CC\C=C/C=C/O\C=C\C=C/CCCCCCCC([O-])=O</smiles> is A long-chain fatty acid anion that is the conjugate base of etherolenic acid resulting from the deprotonation of the carboxy group; Major microspecies at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as oxa fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide consisting of beta-D-galactopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->4) and (1->6) glycosidic bonds. Its functional parent is isomaltose. Its functional parent is alpha-lactose. It is also related to or classified as trisaccharide.
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)CCSC)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-(methylthio)propionic acid. It derives from a 3-(methylthio)propionic acid. It is a conjugate acid of a 3-(methylthio)propanoyl-CoA(4-).
The molecule <smiles>[O-]C(=O)COP([O-])([O-])=O</smiles> is trianion of 2-phosphoglycolic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO</smiles> is 2-fluoro-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)[14CH3])O)(C)O)C)C)O)(C)O</smiles> is a (14)C-modified compound that is erythromycin A in which one of the methyl groups of the dimethylnitrilo group has a (14)C label. It is used in a breath test to detect liver cytochrome P450 enzyme (CYP3A4) activity in humans. It has a role as a probe. It is an erythromycin, a cyclic ketone and a (14)C-modified compound.
The molecule <smiles>CCCCCCCC(=O)C([O-])=O</smiles> is the anion of 2-oxononanoic acid. Its functional parent is nonanoate. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CCN2N(C1)C(SC2=NC3=C(C=C(C(=C3)SCC(=O)O)Cl)F)=O</smiles> is A thiadiazolopyridazine that is 3-iminotetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-1-one in which the exocyclic nitrogen has been substituted by a 5-[(carboxymethyl)thio]-4-chloro-2-fluorophenyl group. A protoporphyrinogen oxidase inhibitor, it is used (usually as the corresponding methyl ester proherbicide, fluthiacet-methyl) for the control of broad-leaved weeds in crops such as maize and soya. It has the role of herbicide. It has the role of agrochemical. It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is also related to or classified as organic sulfide .    It is also related to or classified as monofluorobenzenes . It is also related to or classified as monocarboxylic acid, thiadiazolopyridazine, monochlorobenzenes.
The molecule <smiles>NC1CCCCNC1=O</smiles> is an  amino acid amide obtained by the intramolecular condensation of the terminal amino group with the carboxy group in lysine. Its functional parent is epsilon-caprolactam. It is also related to or classified as amino acid amide, caprolactams.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of luteolin 7-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>C[C@H](N)[C@H](N)CCCCCC(O)=O</smiles> is the isomer of 7,8-diaminononanoic acid having (R)- and (S)- configurations at C-7 and C-8, respectively; an intermediate in the biosynthetic pathway of biotin. As biotin is made exclusively in plants and microorganisms, both the chemical structure and biosynthetic enzymes of DAPA are targets for the development of herbicides and antimicrobial drugs. It is also related to or classified as 7,8-diaminononanoic acid .
The molecule <smiles>CCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O</smiles> is a sphingoid that is the C16 analogue of sphingosine. It has a role as a mouse metabolite. It is a sphingoid and an aminodiol. It is a conjugate base of a hexadecasphing-4-enine(1+).
The molecule <smiles>CC(C)CCC[C@](C)(O)C1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C</smiles> is 5alpha-cholesta-9(11)-en-3beta, 20beta-diol. It has the role of antibacterial agent. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. It has the role of animal metabolite. It has the role of marine metabolite.  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as C27-steroid, 20-hydroxy steroid.
The molecule <smiles>OC[C@H]1OC(O)[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]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A tetrasaccharide comprising four D-mannose residues joined by beta(1->2) linkages. It has the role of epitope. It is also related to or classified as mannotetraose, (1->2)-beta-D-mannooligosaccharide.
The molecule <smiles>CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)NC1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O</smiles> is a semisynthetic cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall. It has a role as an antiinfective agent. It is a homodetic cyclic peptide, an echinocandin, a semisynthetic derivative and an antibiotic antifungal drug. It derives from a pneumocandin B0.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4(C)CC[C@H]([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]33C[C@]13CC[C@H](O)[C@H]2C</smiles> is cycloeucalenol.   It is also related to or classified as 3beta-sterol . It is also related to or classified as pentacyclic triterpenoid, phytosterols.
The molecule <smiles>CCCNC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@@H]1C)C)OC)C</smiles> is (4S,7R,8S)-14-(ethylsulfonylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-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]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> is N-[(3R,9S,10S)-9-[[[anilino(oxo)methyl]-methylamino]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]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C(=O)[C@@H](O)[C@@H](O)CC(=O)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid. The major species at pH 7.3. It is also related to or classified as dioxo monocarboxylic acid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>CC(C)[C@]\\1(CCC2=C[C@@H](CC(=C)[C@@H](CC[C@](/C=C1)(C)O)O)OC2=O)O</smiles> is a cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 7. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a triol.
The molecule <smiles>CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])CC1=CC=C(O)C=C1)C([O-])=O</smiles> is A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Met-enkephalin. Major species at pH 7.3. It is also related to or classified as peptide zwitterion.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4OC)O</smiles> is a 17beta-hydroxy steroid that is 17beta-estradiol in which the hydrogen at position 4 has been replaced by a methoxy group. It has a role as an estrogen, a human metabolite and a rat metabolite. It is a 17beta-hydroxy steroid, a 3-hydroxy steroid, an aromatic ether and a member of phenols. It derives from a 17beta-estradiol.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9R,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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@@H]([C@@H](C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O</smiles> is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3.
The molecule <smiles>OC(=O)Cc1cccc2ccccc12</smiles> is A naphthylacetic acid substituted by a carboxymethyl group at position 1. It has the role of synthetic auxin. It is a conjugate acid of 1-naphthaleneacetate. It is also related to or classified as naphthylacetic acid.
The molecule <smiles>CSCC[C@@H](C(=O)NCC(=O)O)N</smiles> is a dipeptide formed from L-methionine and glycine residues. It has a role as a metabolite. It derives from a L-methionine and a glycine.
The molecule <smiles>C1CCC(C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)S(=O)(=O)C5=CC=CC=C5</smiles> is [(8R,9S,10S)-6-(benzenesulfonyl)-9-[4-(2-cyclopentylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]([NH2+]Cc1c(COP([O-])([O-])=O)c[nH+]c(C)c1[O-])C([O-])=O</smiles> is an organophosphate oxoanion that is the dianion of N-(5'-phosphopyridoxyl)-D-alanine having anionic carboxy, hydroxy and phosphate groups with the secondary amino group and pyridine nitrogen protonated. It has the role of epitope. It has the role of antigen. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(CCCC1C(O1)C/C=C\\CCCCCO)CCCC(=O)O</smiles> is an octadecanoid that is 9,10-epoxy-(12Z)-octadecenoic acid carrying an additional hydroxy substituent at position 18. It is an octadecanoid, an omega-hydroxy fatty acid and an epoxy fatty acid. It derives from a linoleic acid. It is a conjugate acid of a 9,10-epoxy-18-hydroxy-(12Z)-octadecenoate.
The molecule <smiles>CCCCCCCCCCC1=C(C(=C(C(=C1O)OC)OC)O)C</smiles> is a member of the class of hydroquinones that is 2,3-dimethoxyhydroquinone in which the hydrogens at positions 5 and 6 have been replaced by a methyl group and a decyl group. It is a member of hydroquinones and a member of methoxybenzenes.
The molecule <smiles>C(CCCCCCO)CCCCC[C@H](CC(=O)O)O</smiles> is a dihydroxy monocarboxylic acid that is 15-hydroxypentadecanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a 15-hydroxypentadecanoic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5CC5</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C#CC(=O)O</smiles> is a terminal acetylenic compound that is a 3-carbon, straight-chain, monounsaturated fatty acid having one acetylenic bond. It has a role as a xenobiotic metabolite. It is an acetylenic fatty acid, a monounsaturated fatty acid, a short-chain fatty acid, a terminal acetylenic compound and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a propynoate.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2CO)C(=O)C3CC3)CN(C)C(=O)CC4CC4</smiles> is LSM-42400. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]\\1CC[C@@H]2/C1=C\\[C@]3(CCC([C@@H]3C/C=C(\\C2)/C)(C)C)C</smiles> is a tricyclic diterpene with formula C20H32 which is produced by a diterpene cyclase gene expressed in an engineered Streptomyces host. It is a diterpene, a carbotricyclic compound and a polycyclic olefin.
The molecule <smiles>OC(=O)C1NCCN(C1C(O)=O)C(=O)C1=CC=C2C(C=CC3=C2C=CC=C3)=C1</smiles> is A 1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dicarboxylic acid that has 2R,3S-configuration. It has the role of NMDA receptor antagonist. It is also related to or classified as 1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dicarboxylic acid .
The molecule <smiles>[H]C(=O)C[C@H](N)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of L-aspartic 4-semialdehyde, arising from deprotonation of the carboxy group. Its functional parent is L-aspartate(1-). It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>COC1=CC(=CC(=C1OC)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC</smiles> is a trimethoxyflavone that is myricetin in which the hydroxy groups at position 3, 4' and 5' have been replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a myricetin.
The molecule <smiles>C1=CN=C(C=N1)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of pyrazine-2-carboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a pyrazine-2-carboxylic acid.
The molecule <smiles>C[C@@H](CC(=O)NC(=O)C1=CNC(=CC1=O)CC2=CC=CC=C2)C(=O)O</smiles> is a member of the class of 4-pyridones that is aspernigrin A (2-benzyl-4-pyridone-5-carboxamide) in which the nitrogen of the carboxamide has been acylated by a (3S)-3-carboxybutanoyl group. It has been isolated from Aspergillus niger and several other Aspergillus species. It has a role as an Aspergillus metabolite. It is a dicarboximide, a monocarboxylic acid and a member of 4-pyridones. It derives from an aspernigrin A.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)CO)O)CO)O)O</smiles> is a glycosyl alditol consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and D-glucitol joined in sequence by (1->3) and (1->4) glycosidic bonds. It derives from a lactitol, a N-acetyl-beta-D-glucosamine and a beta-D-GlcpNAc-(1->3)-beta-D-Galp.
The molecule <smiles>NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CC1=CC=CC=C1)C([O-])=O</smiles> is A peptide cation obtained by deprotonation of the carboxy terminus and protonation of the side-chain guanidino group and the amino terminus of Arg-Phe; major species at pH 7.3. It is a conjugate acid of Arg-Phe. It is also related to or classified as peptide cation.
The molecule <smiles>CCN(CC)C[C@H](CNC1=C2C(=C(C=C1)NC[C@H]3CO3)C(=O)C4=CC=CC=C4C2=O)O</smiles> is a member of the class of anthraquinone that is 1,4-diamino-9,10-anthraquinone in which the two amino groups are carrying 3-(diethylamino)-2-hydroxypropyl and (oxiran-2-yl)methyl substituents. It exhibits anti-cancer properties. It has a role as an antineoplastic agent and an apoptosis inducer. It is an anthraquinone, an epoxide, a tertiary amino compound, a secondary amino compound and a secondary alcohol. It derives from a 9,10-anthraquinone.
The molecule <smiles>C[C@H](CC/C=C(\\C)/C=O)/C=C/O</smiles> is an 8-oxocitronellyl enol in which the chiral centre has R configuration. It is an enantiomer of a (S)-8-oxocitronellyl enol.
The molecule <smiles>[H]C(=O)C[C@H](N)C(O)=O</smiles> is L-aspartic 4-semialdehyde. It has the role of Saccharomyces cerevisiae metabolite. It has the role of bacterial metabolite. It is a conjugate acid of L-aspartate 4-semialdehyde. It is also related to or classified as aldehydic acid.
The molecule <smiles>COC1=C(C=C(C=C1)C(=O)O)OC</smiles> is a member of the class of benzoic acids that is benzoic acid substituted by methoxy groups at positions 2 and 3. It has a role as a plant metabolite and an allergen. It derives from a hydride of a benzoic acid.
The molecule <smiles>C1CC(C1)C(=O)NC[C@@H]2[C@H]([C@H](N2)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N</smiles> is N-[[(2S,3R,4S)-3-[4-(3-cyanophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]cyclobutanecarboxamide. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>C([C@@H]1C(C(C(C(O1)O)O)O)O)OP(=O)([O-])[O-]</smiles> is the organophosphate oxoanion formed from D-hexopyranose 6-phosphate by loss of two protons from the phosphate group; principal species at pH 7.3. It is a conjugate base of a D-hexopyranose 6-phosphate.
The molecule <smiles>OC(CC#N)C1=CC=CC=C1</smiles> is A nitrile that is 3-phenylpropionitrile in which one of the methylene hydrogens at position 3 is replaced by a hydroxy group. Its functional parent is 3-phenylpropionitrile. It is also related to or classified as nitrile .  It is also related to or classified as secondary alcohol . It is also related to or classified as benzyl alcohols.
The molecule <smiles>C1=CC=C2C=[O+]C=CC2=C1</smiles> is an organic cation that is isochromene with a protonated oxygen. It is a mancude organic heterobicyclic parent and an organic cation. It derives from a hydride of a 3H-isochromene and a 1H-isochromene.
The molecule <smiles>COC1=C(C=CC(=C1C(=O)O)Cl)Cl</smiles> is a methoxybenzoic acid that is O-methylsalicylic acid substituted by chloro groups at positions 3 and 6. It has a role as a xenobiotic, an environmental contaminant, a herbicide, a synthetic auxin and an agrochemical. It is a methoxybenzoic acid and a dichlorobenzene. It is a conjugate acid of a 3,6-dichloro-2-methoxybenzoate.
The molecule <smiles>CCN1CCN(CC2=C(C=C(C=C2)C(=O)NC2=CC=C(C)C(OC3=CC4=C(NC(=O)C4)C=C3)=C2)C(F)(F)F)CC1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoic acid with the amino group of 5-(5-amino-2-methylphenoxy)-1,3-dihydro-2H-indol-2-one. It is a potent inhibitor of discoidin domain receptor tyrosine kinase 1 and 2 (DDR1/2) with IC50 = 105 nM and 413 nM, respectively. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as benzamides, aromatic ether, oxindoles, N-alkylpiperazine, (trifluoromethyl)benzenes.