mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H](C(=O)[O-])[NH2+][C@@H](CCCC[NH3+])C(=O)[O-]</smiles> is a D-alpha-amino acid zwitterion that is D-lysopine arising from transfer of two protons from the carboxy to the amino groups; the major species at pH 7.3. It is a tautomer of a D-lysopine.
The molecule <smiles>[H][C@@]12C\C=C(C)\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\C=C\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@]([H])(O1)C(C)C)O2)[C@]34O</smiles> is A macrocyclic lactone that is avermectin B1b in which the double bond present in the spirocyclic ring system has been reduced to a single bond. It is the minor component of ivermectin. Its functional parent is avermectin B1b. It is also related to or classified as macrocyclic lactone, spiroketal.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)CO)O)O</smiles> is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at posiitons 2 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivatives. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-GlcpNAc-(1->6)-D-Galp.
The molecule <smiles>O(C[C@@H](OC(CCCCCCCCCCCCCC(C)C)=O)COC(CCCCCCCCCCCCCC)=O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A triacylglycerol 50:1 in which the acyl groups at positions 1, 2 and 3 are specified as oleoyl, isoheptadecanoyl and pentadecanoyl respectively.  It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. It is also related to or classified as triacyl-sn-glycerol . It is also related to or classified as triacylglycerol 50:1 .
The molecule <smiles>C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP([O-])(=O)[O-])O)O)O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of maltose 6'-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[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](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A ginsenoside found in Panax ginseng and Panax japonicus var. major that is ginsenoside Rd in which the beta-D-glucopyranoside group at position 20 is replaced by a beta-D-glucopyranosyl-beta-D-glucopyranoside group. It has the role of anti-inflammatory drug. It has the role of radical scavenger. It has the role of neuroprotective agent. It has the role of apoptosis inhibitor. It has the role of anti-obesity agent. It has the role of plant metabolite. Its functional parent is ginsenoside Rd.   It is also related to or classified as glycoside . It is also related to or classified as tetracyclic triterpenoid, ginsenoside.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)O)O</smiles> is an amidoalkyl phosphate that is the 4-phosphate derivative of (R)-pantothenic acid. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a (R)-pantothenic acid. It is a conjugate acid of a (R)-4'-phosphopantothenate(1-).
The molecule <smiles>[H][C@@]12C\C=C(C)\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\C=C\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@]([H])(O1)[C@@H](C)CC)O2)[C@]34O</smiles> is A macrocyclic lactone that is avermectin B1a in which the double bond present in the spirocyclic ring system has been reduced to a single bond. It is the major component of ivermectin. Its functional parent is avermectin B1a. It is also related to or classified as macrocyclic lactone, spiroketal.
The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N</smiles> is a dipeptide composed of L-leucine and L-alanine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-alanine.
The molecule <smiles>C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)CC(=O)C2=CC=CC=C2N)C3=CC=C(C=C3)O)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle and a substituted aniline.
The molecule <smiles>CC(=O)N[C@@H](CCCCN)C(O)=O</smiles> is an acetyl-L-lysine where the acetyl group is located at the N(2)-posiiton. It has the role of human metabolite. It is also related to or classified as acetyl-L-lysine.
The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[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](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A ginsenoside found in Panax ginseng and Panax japonicus var. major that is (20S)-ginsenoside Rg3 in which the hydroxy group at position 20 has been converted to its beta-D-glucopyranoside. It has the role of anti-inflammatory drug. It has the role of immunosuppressive agent. It has the role of neuroprotective agent. It has the role of apoptosis inducer. It has the role of vulnerary. It has the role of plant metabolite. Its functional parent is (20S)-ginsenoside Rg3. It is also related to or classified as beta-D-glucoside . It is also related to or classified as tetracyclic triterpenoid, ginsenoside.
The molecule <smiles>CC(O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C</smiles> is A fenchane monoterpenoid that is 3,5,5-trimethylcyclohex-2-en-1-one substituted by a hydroxy and a (1E)-3-hydroxybut-1-en-1-yl group at position 4. It has the role of plant metabolite. It is also related to or classified as fenchane monoterpenoid.
The molecule <smiles>CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is triacontanoic acid (melissic acid) substituted by a methyl group at position 28. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and an ultra-long-chain fatty acid. It derives from a triacontanoic acid.
The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A tetrasaccharide comprised of four D-arabinose residues connected by alpha(1->5) linkages. It is also related to or classified as tetrasaccharide .
The molecule <smiles>CCCCC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\CCCC(=O)OC)OO</smiles> is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12(R)-HPETE with methanol. It is a fatty acid methyl ester and a lipid hydroperoxide. It derives from a 12(R)-HPETE and a methyl arachidonate. It is an enantiomer of a 12(S)-HPETE methyl ester.
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)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Oleanolic acid 28-O-beta-D-glucopyranoside. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>C[NH+]1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)O)O)O)OC</smiles> is the conjugate acid of (S)-3'-hydroxy-N-methylcoclaurine; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (S)-3'-hydroxy-N-methylcoclaurine.
The molecule <smiles>C[C@]1(OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O</smiles> is A monosaccharide derivative consisting of D-galactose having a 1-carboxyethylidene group masking the 4-and 6-positions. Its functional parent is D-galactopyranose. It is also related to or classified as monocarboxylic acid, monosaccharide derivative.
The molecule <smiles>CC(=O)OCC[C@@H](N)C(O)=O</smiles> is the O-acetyl derivative of D-homoserine. Its functional parent is D-homoserine. It is also related to or classified as O-acetylhomoserine .
The molecule <smiles>CC(=O)N(CCCNC(=O)CC(CC(=O)NCCCN(C(=O)C)O)(C(=O)O)O)O</smiles> is a hydroxamic acid resulting from the formal condensation of the primary amino group of N-(3-aminopropyl)-N-hydroxyacetamide (2 mol eq.) with the carboxy groups at positions 1 and 3 of citric acid. It is a siderophore produced by Bacillus megaterium and Anabaena species. It has a role as a siderophore and a bacterial metabolite. It is a hydroxamic acid and a 2-hydroxy carboxylic acid. It derives from a citric acid.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1</smiles> is A 2'-deoxyribonucleoside triphosphate oxoanion that is the trianion of 2'-deoxyadenosine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups. It is a conjugate acid of dATP(4-). It is also related to or classified as 2'-deoxyribonucleoside triphosphate oxoanion.
The molecule <smiles>C1=C(C(NC(N1[C@@H]2O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]2O)O)=O)=O)F</smiles> is A 5-fluorouridine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)C(=O)OC</smiles> is Pseudoginsenoside RT1 methyl ester. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>C1CCN(C1)C2=NC(=NC3=CC=CC=C32)C4=CC=NC=C4</smiles> is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and pyrrolidin-1-yl groups, respectively. It is a member of quinazolines, a member of pyrrolidines and a member of pyridines.
The molecule <smiles>O(P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O)(=O)[O-])CC[N+](C)(C)C</smiles> is A phosphatidylcholine 36:1 in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and oleoyl respectively. It is also related to or classified as 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine . It is also related to or classified as 1-octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.[Cl-]</smiles> is a quaternary ammonium salt obtained by combining (R)-oleoylcarnitine with one molar equivalent of hydrogen chloride. It has a role as a human metabolite. It is a quaternary ammonium salt and an organic chloride salt.
The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)C(O)=O</smiles> is Pseudoginsenoside RT1. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>CNC(=O)C1=CN=CC=C1</smiles> is a pyridinecarboxamide that is nicotinamide in which one of the amide hydrogens is substituted by a methyl group. It has a role as a metabolite. It derives from a nicotinamide.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCC[C@H](C(=O)[O-])OO</smiles> is a hydroperoxy fatty acid anion that is the conjugate base of (R)-2-hydroperoxy-alpha-linolenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroperoxyoctadecatrienoate, a hydroperoxy polyunsaturated fatty acid anion and a (2R)-2-hydroperoxy fatty acid anion. It derives from an alpha-linolenate. It is a conjugate base of a (R)-2-hydroperoxy-alpha-linolenic acid.
The molecule <smiles>N1(C(N(C(S1)=O)CC=2C=CC=CC2)=O)C</smiles> is A member of the class of thiadiazolidines that is 1,2,4-thiadiazolidine-3,5-dione which is substituted by a methyl group at position 2 and by a benzyl group at position 4. It is a non-ATP competitive inhibitor of glycogen synthase kinase 3beta (GSK3beta). An experimental compound which was being developed for the potential treatment of Alzheimer's disease. It has the role of antineoplastic agent. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor. It is also related to or classified as benzenes, thiadiazolidine.
The molecule <smiles>C1C(=O)[C@H]([C@H]([C@@H]([C@@]1(COP(=O)(O)O)O)O)O)O</smiles> is a member of the class of cyclitols that is 2-epi-5-epi-valiolone carrying a phospho substituent at position 7. It has a role as a bacterial metabolite. It is a phosphate monoester, a cyclitol and an alicyclic ketone. It derives from a 2-epi-5-epi-valiolone. It is a conjugate acid of a 2-epi-5-epi-valiolone 7-phosphate(2-).
The molecule <smiles>[H][C@]1(O[C@@H](CO)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)O[C@@H]1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Chikusetsusaponin-Ib. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>CCCCCCCC/C=C(\\CCCCCCCC(=O)O)/[N+](=O)[O-]</smiles> is a nitro fatty acid that is (9E)-octadec-9-enoic (elaidic) acid substituted by a nitro group at position 9. It has a role as a human metabolite. It is a long-chain fatty acid, a monounsaturated fatty acid and a nitro fatty acid. It derives from an elaidic acid.
The molecule <smiles>CC(C)C(O)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 2-hydroxy-3-methylbutyric acid, formed by loss of a proton from the carboxy group. It has the role of human metabolite. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C(C(=O)[O-])(Cl)Cl</smiles> is a monocarboxylic acid anion that is the conjugate base of dichloroacetic acid. It derives from an acetate. It is a conjugate base of a dichloroacetic acid.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)C(O)=O</smiles> is Chikusetsusaponin-V. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CO)O)O)O[C@@]2([C@H]([C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O)O)C(=O)O</smiles> is a disaccharide comprising a D-glycero-alpha-D-talo-oct-2-ulosonyl unit in (2->4) linkage with 3-deoxy-alpha-D-manno-oct-2-ulopyranonosonic acid; it forms part of the core structure of bacterial lipopolysaccharides.
The molecule <smiles>COC(=O)CCC(=O)CN</smiles> is the methyl ester of 5-aminolevulinic acid. A prodrug, it is metabolised to protoporphyrin IX, a photosensitizer, and is used in the photodynamic treatment of non-melanoma skin cancer (including basal cell carcinoma). Topical application (often as the hydrochloride salt) results in an accumulation of protoporphyrin IX in the skin lesions to which the cream has been applied. Subsequent illumination with red light results in the generation of toxic singlet oxygen that destroys cell membranes and thereby kills the tumour cells. It has the role of antineoplastic agent. It has the role of photosensitizing agent. It has the role of dermatologic drug. It has the role of prodrug. Its functional parent is 5-aminolevulinic acid. It is also related to or classified as delta-amino acid ester.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)OP(=O)(O1)[O-]</smiles> is the conjugate base of 3',5'-cyclic CMP; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3',5'-cyclic CMP.
The molecule <smiles>CC(C)C(=C)C\C=C(\C)C=O</smiles> is A hexadienal that is hexa-2,5-dienal substituted by a an isopropyl group at position 5 and a methy group at position 2 (the 2Z-stereoisomer). It is also related to or classified as hexadienal.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]([C@H]1O[C@]1([H])O[C@@H](CO)[C@H](O)[C@H]1O)C(O)=O</smiles> is Stipuleanoside R2. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 1-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C/C(=C(\\C2=CC=C(C=C2)N)/C3=CC(=C(C=C3)N)C)/C=CC1=[NH2+]</smiles> is an iminium ion obtained by protonation of the imino group of magenta II free base. It is a conjugate acid of a magenta II free base.
The molecule <smiles>[H][C@@]1(COc2ccc(cc2)-c2ccc(cc2)C(N)=N)C[C@@H](CC(O)=O)C(=O)N1</smiles> is A pyrrolidinone that is pyrrolidin-2-one which is substituted at positions 3 and 5 by carboxymethyl and hydroxymethyl groups, respectively, and in which the hydrogen of the resulting alcoholic hydroxy group is replaced by a 4'-carbamimidoylbiphenyl-4-yl group (the S,S-diastereoisomer). A figrinogen receptor antagonist. It has the role of platelet glycoprotein-IIb/IIIa receptor antagonist.  It is also related to or classified as carboxamidine . It is also related to or classified as pyrrolidin-2-ones . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC</smiles> is an organic thiophosphate, an organothiophosphate insecticide and an organosulfur compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a 4-(methylsulfanyl)phenol.
The molecule <smiles>CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12</smiles> is the product resulting from the formal oxidative coupling of position 5 of 5H-dibenzo[a,d]cycloheptene with position 4 of 1-methylpiperidine resulting in the formation of a double bond between the two fragments. It is a sedating antihistamine with antimuscarinic and calcium-channel blocking actions. It is used (particularly as the hydrochloride sesquihydrate) for the relief of allergic conditions including rhinitis, conjunctivitis due to inhalant allergens and foods, urticaria and angioedema, and in pruritic skin disorders. Unlike other antihistamines, it is also a seratonin receptor antagonist, making it useful in conditions such as vascular headache and anorexia. It has the role of H1-receptor antagonist. It has the role of serotonergic antagonist. It has the role of anti-allergic agent. It has the role of gastrointestinal drug. It has the role of antipruritic drug.  It is also related to or classified as tertiary amine . It is also related to or classified as piperidines.
The molecule <smiles>Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl</smiles> is an organochlorine compound that is 2-chloroacetamide substituted by a 2,6-dimethylphenyl and a (1H-pyrazol-1-ylmethyl) group at the nitrogen atom. It has the role of herbicide. It has the role of xenobiotic. It has the role of environmental contaminant.  It is also related to or classified as organochlorine compound . It is also related to or classified as pyrazoles, aromatic amide.
The molecule <smiles>C[C@]12CCC[C@]3([C@@H]1[C@](C(=O)C4=C3C=C5C(=O)C=CC(=O)C5=C4)(OC2)O)C</smiles> is an organic heteropentacyclic compound comprising (2aS,5aR,8aR,8bS)-8a-hydroxy-2a,5a-dimethyldecahydro-8H-naphtho[1,8-bc]furan-8-one ortho-fused to C-6 and C-7 of 1,4-naphthoquinone. An antiplasmodial drug isolated from New Caledonian deep water sponge. It has a role as a metabolite and an antiplasmodial drug. It is an organic heteropentacyclic compound, a cyclic hemiketal and a member of p-quinones. It derives from a 1,4-naphthoquinone.
The molecule <smiles>COCC(=O)N([C@@H](C)C(=O)OC)c1c(C)cccc1C</smiles> is A methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate that is the less active S-enantiomer of metalaxyl. It is also related to or classified as methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate . It is also related to or classified as L-alanine derivative.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)O)O)N</smiles> is an adenosine 5'-phosphate having a sulfo group attached to one the phosphate OH groups. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an adenosine 5'-phosphate, an acyl monophosphate and an acyl sulfate. It is a conjugate acid of a 5'-adenylyl sulfate(2-).
The molecule <smiles>C1=CC(=CC=C1C(=C(Cl)Cl)C(=O)/C=C/C(=C(/C(=O)O)\\[O-])/Cl)Cl</smiles> is an oxo monocarboxylic acid anion that is the conjugate base of 6-oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoic acid. It is a conjugate base of a 6-oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoic acid.
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1COP(O)(=O)O)O)O)O)N</smiles> is A cyclitol phosphate that is validamine carrying a single monophosphate substituent at position 7. Its functional parent is validamine. It is a conjugate acid of validamine 7-phosphate(1-). It is also related to or classified as cyclitol phosphate, amino cyclitol.
The molecule <smiles>[H][C@@]1(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)OCCCC</smiles> is Chikusetsusaponin-IVa butyl ester. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>C=1C=C(S(=O)(C2=NC(=CC=C2[N+](=O)[O-])OC)=O)C=CC1</smiles> is 2-(Benzenesulfonyl)-6-methoxy-3-nitropyridine. It has the role of anticoronaviral agent. It is also related to or classified as sulfonic acid derivative.
The molecule <smiles>C[C@H](CCC[C@@H](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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is an acyl-CoA(4-) that is the tetraanion of (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA.
The molecule <smiles>COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C</smiles> is an alanine derivative that is methyl alaninate in which one of the hydrogens attached to the nitrogen is substituted by a methoxyacetyl group, while the other is substituted by a 2,6-dimethylphenyl group.  It is also related to or classified as methyl ester . It is also related to or classified as ether . It is also related to or classified as carboxamide . It is also related to or classified as alanine derivative, aromatic amide.