mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H]C#[N+][O-]</smiles> is A nitrile oxide resulting from the oxidation of hydrogen cyanide. It is a conjugate acid of fulminate. It is also related to or classified as hydracid . It is also related to or classified as nitrile oxide . It is also related to or classified as one-carbon compound.
The molecule <smiles>C1[C@H]2[C@@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br</smiles> is (6R,7S,8S)-7-(4-bromophenyl)-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>COC1=CC=C(C=C1OC)[C@H](C)C(=O)C1=CC=C2OC(C)(C)C=CC2=C1OC</smiles> is A chromene that is 2,2-dimethyl-2H-chromene substituted by methoxy and (2S)-2-(3,4-dimethoxyphenyl)propanoyl groups at positions 5 and 6, respectively. It is a Hsp90 inhibitor that prevents hypoxia-mediated retinal neovascularization and could potentially be used as a treatment for diabetic retinopathy. It has the role of Hsp90 inhibitor. It is also related to or classified as chromenes, dimethoxybenzene, aromatic ketone, aromatic ether.
The molecule <smiles>CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1</smiles> is an organic heterotricyclic compound that is 4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one which is substituted at position 4 by a 1-methylpiperidin-4-ylidene group. A blocker of histamine H1 receptors with a stabilising action on mast cells, it is used (usually as its hydrogen fumarate salt) for the treatment of asthma, where it may take several weeks to exert its full effect. It has a role as a H1-receptor antagonist and an anti-asthmatic drug. It is an organosulfur heterocyclic compound, an organic heterotricyclic compound, a cyclic ketone, a member of piperidines, an olefinic compound and a tertiary amino compound. It is a conjugate base of a ketotifen(1+).
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])(=O)OCC[N+](C)(C)C</smiles> is an ammonium ion that is the conjugate acid of sphingosylphosphocholine, obtained by protonation of the amino group. Major species at pH 7.3. It is a conjugate acid of sphingosine-1-phosphocholine. It is also related to or classified as sphingoid-1-phosphocholine(1+) . It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and myristoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a tetradecanoate ester. It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-myristoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>[H]C(=O)C[N+](C)(C)C</smiles> is A quaternary ammonium ion that is nitrogen substituted by three methyl groups and a 2-oxoethyl group. It is an intermediate in the metabolism of amino acids like glycine, serine and threonine. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of Aspergillus metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>C(=C(/C=C(/C(=O)O)\\O)\\C(=O)O)\\C(=O)O</smiles> is a tricarboxylic acid that is buta-1,3-diene-1,2,4-tricarboxylic acid substituted by a hydroxy group at position 4. It is a tricarboxylic acid, a hydroxy carboxylic acid and an enol. It is a conjugate acid of a 4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-).
The molecule <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)[C@H](O)C[C@@]21[H]</smiles> is 16alpha-hydroxydehydroepiandrosterone. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as 16alpha-hydroxy steroid . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 17-oxo steroid . It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as androstanoid.
The molecule <smiles>O=C(NN)C1=CC=C(N)C=C1</smiles> is 4-aminobenzohydrazide. It has the role of EC 1.11.2.2 (myeloperoxidase) inhibitor. It is also related to or classified as aminobenzoic acid.
The molecule <smiles>C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=CC=C3.Br</smiles> is sKF-81297 is a dopamine D1-like receptor agonist. It is also related to or classified as organic molecular entity.
The molecule <smiles>[Na+].[Na+].[O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> is an organic sodium salt that is the anhydrous form of the disodium salt of ethylenediaminetetraacetic acid (EDTA). It has the role of chelator. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[N+](C)(C)CC([O-])=O</smiles> is the amino acid betaine derived from glycine. It has the role of fundamental metabolite. It is also related to or classified as amino-acid betaine, glycine derivative.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)O</smiles> is a 1-acyl-sn-glycero 3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as 9Z-octadecenoyl; major species at pH 7.3. It is a conjugate base of a 1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol).
The molecule <smiles>O(C(=O)C(C)(C)C(=O)C)C</smiles> is Butanoic acid, 2,2-dimethyl-3-oxo-, methyl ester. It is also related to or classified as oxo carboxylic acid.
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)Cl)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3S,9S,10R)-16-[(4-chlorophenyl)sulfonylamino]-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-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CC([C@]2([C@](C1)(C3=C(CC2)C=C(C(=C3O)O)C(C)C)C(=O)O)[H])(C)C</smiles> is an abietane diterpenoid that is abieta-8,11,13-triene substituted by hydroxy groups at positions 11 and 12 and a carboxy group at position 20. It is isolated from rosemary (Rosmarinus officinalis) and common sage (Salvia officinalis) and exhibits anti-angiogenic, antineoplastic, antioxidant and anti-HIV activity. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of HIV protease inhibitor. It has the role of angiogenesis modulating agent. It has the role of food preservative. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of plant metabolite. It is a conjugate acid of carnosate.  It is also related to or classified as catechols . It is also related to or classified as monocarboxylic acid, abietane diterpenoid, carbotricyclic compound.
The molecule <smiles>C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@H]4[C@H](O3)[C@H]([C@@H]([C@]5(O4)C[C@@H](CO5)O)C)C)O)C)O[C@H]6C[C@H]([C@](O[C@@H]6C1)(C)CO)O</smiles> is a polycyclic ether comprising a linear sequence of sequence of five trans-fused oxacycles and one spiro-fused tetrahydrofuran ring. It has a role as a hapten.
The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6S,7S,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H]C1=C([H])CCOC2=CC=CC(=C2)C3=NC(=NC=C3)NC4=CC=CC(=C4)CN(C)C1</smiles> is zotiraciclib (SB1317; TG02) is a novel small molecule potent CDK/JAK2/FLT3 inhibitor, emerged with potent CDK (IC50 against CDKs 1, 2 and 9 = 9, 5 and 3 nM, respectively), FLT3 (IC50 = 19 nM) and JAK2 (IC50 = 19 nM) potency. It is also related to or classified as organic molecular entity.
The molecule <smiles>C([C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)N)OP(OCC[N+](C)(C)C)(=O)O</smiles> is A cationic phosphosphingolipid consisting of sphingosine having a phosphocholine moiety attached to its primary hydroxyl group. Its functional parent is sphingosine. It is a conjugate acid of sphingosine-1-phosphocholine.   It is also related to or classified as quaternary ammonium ion . It is also related to or classified as phosphosphingolipid, phosphocholines.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)C=3C(=O)C=4C(OC3)=CC=5OCOC5C4O)CO</smiles> is Irilone 4'-glucoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O</smiles> is an abietane diterpenoid that is abieta-8,11,13-triene substituted by a hydroxy group at positions 12. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of protective agent. It has the role of plant metabolite. It is also related to or classified as phenols . It is also related to or classified as abietane diterpenoid, carbotricyclic compound, meroterpenoid.
The molecule <smiles>CC/C=C\\C/C=C\\C=C\\[C@H](CCCCCCCC(=O)O)OO</smiles> is a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid which has S-configuration at the chiral centre. It is a conjugate acid of a (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate. It is an enantiomer of a (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid.
The molecule <smiles>O=C/1N[C@H](C(=O)N(\C1=C/C2=CC=CC=C2)C)CC3=C(O)C=CC=C3</smiles> is (-)-5-hydroxydiphenylalazine A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCC1=CC(=C2C1=CC=CC(=C2)C(C)C)S(=O)(=O)[O-]</smiles> is an arenesulfonate oxoanion obtained by deprotonation of the sulfo group of egualen. It is a conjugate base of an egualen.
The molecule <smiles>C=1(C=CC(=C(C1C)NS(C)(=O)=O)Cl)OCC2=NCCN2</smiles> is A sulfonamide that is N-phenylmethanesulfonamide which carries a chloro group at position 2, 4,5-dihydro-1H-imidazol-2-ylmethoxy group at position 5, and a methyl group at position 6. Its is a selective alpha-adrenoceptor agonist that is used in the treatment of urinary incontinence. It has the role of alpha-adrenergic agonist.  It is also related to or classified as sulfonamide . It is also related to or classified as imidazoles, aromatic ether, monochlorobenzenes.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3CC3)[C@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(4-fluorophenyl)-3-[(4S,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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)[O-])[NH3+])O)O)O</smiles> is a zwitterion resulting from the transfer of a proton from the phosphate group to the amino group of alpha-D-galactosamine 1-phosphate. It is a conjugate acid of an alpha-D-galactosamine 1-phosphate(1-). It is a tautomer of an alpha-D-galactosamine 1-phosphate.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6R,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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)O</smiles> is an a N(2)-phenylacetylglutamine having L-configuration. It has a role as a human metabolite. It is a conjugate acid of a N(2)-phenylacetyl-L-glutaminate.
The molecule <smiles>O1C(C1)COC2=CC=C(CC3=CC=C(OCC4OC4)C=C3)C=C2</smiles> is an aromatic ether that is bisphenol F where the hydrogens of both hydroxy groups have been replaced by a oxiran-2-ylmethyl group. Its functional parent is bisphenol F. It is also related to or classified as epoxide . It is also related to or classified as aromatic ether, diarylmethane.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,1-dimethyl-6-indolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O</smiles> is an optically active tricarboxylic acid that consists of 1,4,7,10-tetraazacyclododecane bearing three carboxymethyl substituents at positions 1, 4 and 7 as well as an (R)-2-hydroxypropyl group at position 10.
The molecule <smiles>CC1=C(/C(=C/C2=C(C(=C(N2)C(=O)C3=C(C(=C(N3)/C=C\\4/C(=C(C(=O)N4)C=C)C)C=C)C)C)CCC(=O)O)/NC1=O)CCC(=O)O</smiles> is a biladiene that is the 15-oxo derivative of beta-bilirubin. It is a member of biladienes and a dicarboxylic acid. It is a conjugate acid of a 15-oxo-beta-bilirubin(2-).
The molecule <smiles>CC1=NC2=C(C=CC=C2NC(=O)C(F)(F)F)C=C1</smiles> is 2,2,2-trifluoro-N-(2-methyl-8-quinolinyl)acetamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as trifluoroacetamide, quinolines.
The molecule <smiles>CC(C)CCCCCCCCCC(=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 methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of isotridecanoic acid It is a methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is a conjugate acid of an isotridecanoyl-CoA(4-).
The molecule <smiles>CSCCC(N)C(O)=O</smiles> is A sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It has the role of Daphnia magna metabolite. It has the role of algal metabolite. Its functional parent is butyric acid. It is a conjugate acid of methioninate.  It is also related to or classified as alpha-amino acid . It is also related to or classified as sulfur-containing amino acid.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H](CO)[C@H]([C@H](CO)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a glycoside formed by successive (1->3) linkage of galactose, glucose and rhamnose, which is then linked (1->4) to D-ribitol. It has a role as a hapten. It is a glycoside and a tetrasaccharide. It derives from a ribitol.
The molecule <smiles>O=C(N(C(C1=CC(OC)=CC=C1)C(=O)NCC=2OC=CC2)CC=3OC=CC3)CN4N=NC=5C4=CC=CC5</smiles> is CID 3206295. It has the role of anticoronaviral agent. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)C[C@H]1O</smiles> is A glycosylmannose consisting of alpha-D-mannopyranose having an alpha-abequopyranosyl residue attached at the 3-position. It has the role of epitope. It is also related to or classified as glycosylmannose.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)O)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA.
The molecule <smiles>C1=CC=C2C(=C1)C(=CC=C2)[C@H](N3CCC(CC3)C(NCC4=CC=NC(=C4)OC)=O)C</smiles> is N-[(2-Methoxypyridin-4-yl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide. It has the role of anticoronaviral agent. It is also related to or classified as naphthalenes.
The molecule <smiles>C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)[O-]</smiles> is a phenolate anion that is the conjugate base of bergaptol, obtained by deprotonation of the phenolic hydroxy substituent. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a bergaptol.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=NC=C3)[C@@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> is (4S,7S,8R)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-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>O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)[C@H](O)[C@@H](NC(=O)C)[C@@H]1O[C@@H]([C@H](O)[C@@H](NC(=O)C)CO)[C@H](O)CO)CO</smiles> is A glycosyl alditol derivative consisting of D-mannopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and N-acetyl-D-glucosaminitol residues joined in sequence by (1->4) glycosidic bonds. Its functional parent is N-acetyl-D-glucosaminitol.   It is also related to or classified as glycoside . It is also related to or classified as acetamides, glucosamine oligosaccharide, glycosyl alditol derivative.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CC3=CC=CC=C3)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 18:0 in which the acyl substituent is located at position 1 and is specified as stearoyl. It has a role as a mouse metabolite and an apoptosis inducer. It is a 1-O-acyl-sn-glycero-3-phosphocholine and a lysophosphatidylcholine 18:0. It derives from an octadecanoic 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]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O)O)O)O)CO)O)O)O)O)O)O</smiles> is a alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-D-Manp in which the carbon bearing the anomeric hydroxy group has alpha- configuration. It derives from an alpha-D-Manp-(1->2)-alpha-D-Manp and an alpha-D-Manp-(1->6)-alpha-D-Manp.
The molecule <smiles>ClCC(=O)N1N=C(CC1C2=CC=C(C=C2)C)C=3SC=CC3</smiles> is 2-Chloro-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone. It has the role of anticoronaviral agent. It is also related to or classified as toluenes.
The molecule <smiles>CCN(CC)C1=NC(=CC2=CC=C(C=C2)OC)C(=O)N1C3=CC=CC=C3</smiles> is LSM-17131. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@H](C)CO</smiles> is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O)O</smiles> is a DiHETE consisting of arachidonic acid having the two hydroxy substituents located at position 17 and 18. It has a role as a human blood serum metabolite and a human xenobiotic metabolite. It derives from an arachidonic acid.
The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C</smiles> is 3-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. 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]2[C@](CC[C@H]3[C@]2(CC[C@@H](C3(C)C)OC(=O)C)C=O)([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C</smiles> is a 19-oxo steroid that is that is andrastin B in which the hydroxy group at position 19 has been oxidised to give the corresponding aldehyde. 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 an EC 2.5.1.58 (protein farnesyltransferase) inhibitor and a Penicillium metabolite. It is an acetate ester, a 5beta steroid, a 19-oxo steroid, a 15-hydroxy steroid, an enol, a 17-oxo steroid, a meroterpenoid, a methyl ester and a steroid aldehyde. It derives from an andrastin B. It is a conjugate acid of an andrastin A(1-).
The molecule <smiles>[H]C(=C([H])c1cc[n+](C)cc1)c1ccc(cc1)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC</smiles> is A pyridinium cation with a methyl substituent at the 1-position and a 4-(dihexadecylamino)styryl substituent at the 4-position. It has the role of fluorochrome. It is also related to or classified as tertiary amine . It is also related to or classified as pyridinium ion.
The molecule <smiles>C(CCCC(O)=O)CCCCCCCCCCCC#C</smiles> is an acetylenic fatty acid that is octadecanoi acid (stearic acid) which has been doubly dehydrogenated at positions 17 and 18 to give the corresponding alkynoic acid. It has the role of EC 1.14.14.94 (leukotriene-B4 20-monooxygenase) inhibitor. It has the role of EC 1.14.15.3 (alkane 1-monooxygenase) inhibitor. It has the role of P450 inhibitor. It is also related to or classified as long-chain fatty acid .   It is also related to or classified as terminal acetylenic compound . It is also related to or classified as acetylenic fatty acid, monounsaturated fatty acid.
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)CCCN2C=C(CO1)N=N2)[C@@H](C)CO)C</smiles> is (8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(propyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion that is the conjugate base of gamma-Glu-Val, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Val.