mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H](CCCC(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 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA.
The molecule <smiles>C1=CC(=C2C(=C1)N=NS2)C(=O)O</smiles> is a benzothiadiazole that is acibenzolar-S-methyl in which the thioester group has been hydrolysed to the corresponding carboxylic acid group. The active herbicide of the proherbicide acibenzolar-S-methyl. It has a role as an antifungal agrochemical, a plant activator and a fungicide. It is a benzothiadiazole and an aromatic carboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine where the acyl groups at positions 1 and 2 are palmitoyl and hexanoyl respectively. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a hexanoate ester. It derives from a 1-hexadecanoyl-sn-glycero-3-phosphocholine.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O</smiles> is a branched amino hexasaccharide comprising N-acetylglucosamine at the reducing end with a beta-D-galactosyl group at the 4-position and a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl moiety at the 6-position. It is an amino hexasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3C)[C@H](C)CO</smiles> is (8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of procyanidin B3. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B3.
The molecule <smiles>C1=CC=C(C=C1)CCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 3-phenylpropionic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and a plant metabolite. It is a conjugate base of a 3-phenylpropionic acid.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO</smiles> is N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)[O-]</smiles> is an N-acylglycinate that is the conjugate base of N-docosanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-docosanoylglycine.
The molecule <smiles>CCCCCCCCCCCC(=O)OC</smiles> is a fatty acid methyl ester of lauric acid. It has a role as a metabolite. It is a fatty acid methyl ester and a dodecanoate ester.
The molecule <smiles>CCN(CC)c1ccc2c(cc(=O)oc2c1)-c1nc2ccccc2n1C</smiles> is coumarin 30. It has the role of fluorochrome. It is also related to or classified as 7-aminocoumarins.
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C</smiles> is a cholanic acid anion that is the conjugate base of 7,12-dioxolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7,12-dioxolithocholic acid.
The molecule <smiles>C(=CC=1C[C@H](N=C(C1)C(=O)O)C(=O)O)N2C3=CC(C(C=C3C[C@H]2C(O)=O)=O)=O</smiles> is an indoledione obtained by formal oxidation of the dihydroxyindole moiety of betanidin to the corresponding quinone. Its functional parent is betanidin.    It is also related to or classified as dihydropyridine . It is also related to or classified as indoledione, orthoquinones, tricarboxylic acid, olefinic compound.
The molecule <smiles>C([C@@H]([C@@H]([C@@H]([C@@H](C=O)O)O)O)O)O</smiles> is an L-allose in open-chain form. It is a L-allose and an aldehydo-allose. It is an enantiomer of an aldehydo-D-allose.
The molecule <smiles>CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4</smiles> is a tropane alkaloid that is the (S)-tropic acid ester of 6beta,7beta-epoxy-1alphaH,5alphaH-tropan-3alpha-ol. It has a role as a muscarinic antagonist, an antiemetic, an adjuvant, a mydriatic agent, an antispasmodic drug, an anaesthesia adjuvant, an antidepressant and a metabolite. It is a propanoate ester, an epoxide, a tertiary amino compound and a tropane alkaloid. It derives from a (S)-tropic acid. It is a conjugate base of a scopolamine(1+).
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C(/C=C\\CCCC(=O)O)O</smiles> is a HETE that is arachidonic acid carrying a hydroxy substituent at position 7. It has a role as a rat metabolite. It is a HETE and a secondary allylic alcohol. It derives from an arachidonic acid. It is a conjugate acid of a 7-HETE(1-).
The molecule <smiles>O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> is 1L-myo-inositol 1,2,3,4,6-pentakisphosphate. Its functional parent is myo-inositol. It is a conjugate acid of 1L-myo-inositol 1,2,3,4,6-pentakisphosphate(10-). It is also related to or classified as myo-inositol pentakisphosphate.
The molecule <smiles>CNC1=CC=CC=C1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C(N=CN=C43)N)COP(=O)(O)OP(=O)(O)O</smiles> is a purine ribonucleoside 5'-diphosphate that is ADP substituted at position 3' by an N-methylanthraniloyl group. It derives from a N-methylanthranilic acid and an ADP.
The molecule <smiles>C1=CC(=CN=C1)/C=C/C(=O)C2=CC=NC=C2</smiles> is a member of the class of pyridines that is pyridine substituted by a 3-oxo-3-(pyridin-4-yl)prop-1-en-1-yl group at position 3. An inhibitor of PFKFB3 kinase, an enzyme with a key role in glycolysis. It has a role as an antineoplastic agent, an angiogenesis inhibitor, an autophagy inducer, an apoptosis inducer and an EC 2.7.1.105 (6-phosphofructo-2-kinase) inhibitor. It is a member of pyridines and an enone.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)[O-]</smiles> is a tetracosapentaenoate that is the conjugate base of (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid.
The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)C1O)[C@H](O)CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylgalactose consisting of beta-D-galactopyranose and D-galactofuranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is D-galactofuranose. Its functional parent is beta-D-galactose. It is also related to or classified as glycosylgalactose.
The molecule <smiles>C=1C=CC=CC1[C@@H](C(C)=O)O</smiles> is A 1-hydroxy-1-phenylpropan-2-one that has (S)-configuration. It is also related to or classified as 1-hydroxy-1-phenylpropan-2-one .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)O</smiles> is the 3-oxo monocarboxylic acid which has docasanoic (behenic) acid as the parent acid. It derives from a docosanoic acid.
The molecule <smiles>NCCCCCCN</smiles> is A C6 alkane-alpha,omega-diamine. It has the role of human xenobiotic metabolite. It is also related to or classified as alkane-alpha,omega-diamine.
The molecule <smiles>C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O</smiles> is the ester resulting from formal condensation of benzilic acid and 3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane. It is used, generally as the bromide, for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome. It has a role as a parasympatholytic, an antispasmodic drug and an anti-arrhythmia drug. It is a quaternary ammonium ion, a carboxylic ester and an organic cation. It derives from a benzilic acid and a 3-quinuclidinol.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO</smiles> is 4-chloro-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-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)CCC(=O)O</smiles> is an oxopentanoic acid with the oxo group in the 4-position. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and an oxopentanoic acid. It is a conjugate acid of a 4-oxopentanoate.
The molecule <smiles>OC(C(O)C/C=C\C/C=C\C/C=C\CC)C/C=C\CCCC(O)=O</smiles> is 8,9-DiHETE. It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.
The molecule <smiles>CC1=CC(=CC=C1)C[C@@H](C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4CC4)NC(=O)CN</smiles> is a fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, 3-methylphenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
The molecule <smiles>CC1=C(C=CC(=C1)C2=NOC(C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)N/C=N/OC</smiles> is a benzamide obtained by formal condensation of the carboxy group of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylbenzoic acid with the amino group of N-methoxymethanimidamide. It is a member of benzamides, an isoxazoline, a dichlorobenzene, a member of formamidines, an organofluorine compound and an ether.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H](C(O2)O)O)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O[C@H]4[C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O)O)O</smiles> is a tetrasaccharide consisting of two (1->5)-linked beta-D-galactofuranose units, which are in turn linked (1->6) to alpha-D-mannopyranosyl-(1->6)-D-mannopyranose. It has a role as a carbohydrate allergen.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO</smiles> is N-[(2R,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC[NH3+].CS(=O)(=O)[O-]</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of methanesulfonic acid and ethylamine. It contains an ethylaminium.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)/C)/C)/C)C</smiles> is a nucleotide conjugate consisting of CDP joined at the 1-position of 2,3-bis-O-(geranylgeranyl)-sn-glycerol via a diphosphate linkage. It derives from a CDP and a 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate. It is a conjugate acid of a CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol(2-).
The molecule <smiles>[O-][N+]([O-])=O</smiles> is A nitrogen oxoanion formed by loss of a proton from nitric acid. Principal species present at pH 7.3. It is also related to or classified as nitrogen oxoanion, reactive nitrogen species, monovalent inorganic anion.
The molecule <smiles>C([C@@H]([C@@H]([C@H](C=O)O)O)O)O</smiles> is the open-chain aldehyhde form of L-arabinose. It is a L-arabinose and an aldehydo-arabinose. It is an enantiomer of an aldehydo-D-arabinose.
The molecule <smiles>OC(CCCCCCCCCCC(O)=O)C(O)CCCCC</smiles> is 12,13-dihydroxy stearic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is psychosine sulfate. It has the role of human metabolite. Its functional parent is psychosine. It is also related to or classified as sulfoglycosphingolipid.
The molecule <smiles>[C@@H]([C@H](C(=O)O)O)(C(=O)O)N</smiles> is a 3-hydroxy-D-aspartic acid in which the carbon bearing the hydroxy substituent has R configuration. It is a conjugate acid of a (3R)-3-hydroxy-D-aspartate(1-). It is an enantiomer of a (3S)-3-hydroxy-L-aspartic acid.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])[O-])O)N</smiles> is the organophosphate oxoanion which results from the removal of two protons from the phosphate group of 3'-AMP; major species at pH 7.3. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a 3'-AMP.
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]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)COS(=O)(=O)O)CO)O)O)O)O)O</smiles> is an amino trisaccharide in which an alpha-L-fucosyl-(1->2)-D-galactosyl unit is linked (1->4) to a 6-sulfated N-acetyl-D-glucosamine residue. It has a role as an epitope. It is an amino trisaccharide and an oligosaccharide sulfate.
The molecule <smiles>CC(=O)O[C@H]1[C@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.Cl</smiles> is a hydrochloride salt resulting from the reaction of equimolar amounts of ent-diltiazem and hydrogen chloride. It has a role as a potassium channel blocker. It contains an ent-diltiazem(1+). It is an enantiomer of a diltiazem hydrochloride.
The molecule <smiles>CC(C(=O)CCCCCC(=O)[O-])[NH3+]</smiles> is zwitterionic form of 8-amino-7-oxononanoic acid having an anionic carboxy group and a protonated nitrogen. It is a tautomer of an 8-amino-7-oxononanoic acid.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO</smiles> is N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl</smiles> is an N-arylpiperazine in which one nitrogen is substituted by a 3-chlorophenyl group, while the other is substituted by a 3-(3-oxo[1,2,4]triazolo[4,3-a]pyridin-2(3H)-yl)propyl group. It has a role as an antidepressant, a sedative, an adrenergic antagonist, a H1-receptor antagonist, a serotonin uptake inhibitor and an anxiolytic drug. It is a N-alkylpiperazine, a N-arylpiperazine, a triazolopyridine and a member of monochlorobenzenes.
The molecule <smiles>CC1(CC(C(=O)O1)COS(=O)(=O)C2=CC=CC=C2)C</smiles> is a butan-4-olide having a (phenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a benzenesulfonate ester.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)CC(=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 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-CoA.
The molecule <smiles>C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C</smiles> is a 3beta-sterol having the structure of campestanol with a hydroxy group at the 6alpha-position. It derives from a campestanol.
The molecule <smiles>C=CC[N@@+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6[C@H]4/C(=C\\N7[C@H]8/C(=C6)/[C@@H]9/C(=C\\CO)/C[N@+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)CC=C)/[C@@H](C3)/C(=C\\CO)/C1)CC2</smiles> is an indole alkaloid of the curare family. A neuroblocker, it is often used in chloride form as an anesthesia adjuvant. It has a role as a muscle relaxant.
The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CNC)[C@H](C)CO</smiles> is N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(CCCCCCCC[C@H](CC(=O)O)O)CCCCCCCCO</smiles> is a dihydroxy monocarboxylic acid that is 20-hydroxyicosanoic 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 20-hydroxyicosanoic acid.
The molecule <smiles>CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)F)[C@H](OC3=O)C</smiles> is a carbamate ester that is the ethyl ester of [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethynyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamic acid. A protease-activated receptor-1 antagonist used (as its sulfate salt) for the reduction of thrombotic cardiovascular events in patients with a history of myocardial infarction (MI) or with peripheral arterial disease. It has been shown to reduce the rate of a combined endpoint of cardiovascular death, MI, stroke and urgent coronary revascularisation. It has a role as a protease-activated receptor-1 antagonist, a platelet aggregation inhibitor and a cardiovascular drug. It is a member of pyridines, a carbamate ester, an organofluorine compound, a naphthofuran and a lactone. It is a conjugate base of a vorapaxar(1+).
The molecule <smiles>COCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of methoxyacetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a methoxyacetic acid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of an 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA.
The molecule <smiles>CCOC(=O)c1cc2cc3CCCN4CCCc(c34)c2oc1=O</smiles> is coumarin 504. It has the role of fluorochrome. It is also related to or classified as ethyl ester . It is also related to or classified as 7-aminocoumarins.
The molecule <smiles>O.O.O.O.[O-]S(=O)(=O)[O-].[Mn+2]</smiles> is a hydrate that is the tetrahydrate form of manganese(II) sulfate. It has a role as a nutraceutical. It is a hydrate, a manganese molecular entity and a metal sulfate. It contains a manganese(II) sulfate.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at the 6-position. It is also related to or classified as amino disaccharide, glucosamine oligosaccharide.
The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)[O-])C.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)[O-])C.C1=CC=C(C=C1)C[NH2+]CC[NH2+]CC2=CC=CC=C2</smiles> is a benzathine(2+) salt in which the counter anions are benzylpenicillin(1-). Drug-of-choice when prolonged low concentrations of benzylpenicillin are required and appropriate. It contains a benzylpenicillin(1-).
The molecule <smiles>C1=CC(=CC=C1CBr)[N+](=O)[O-]</smiles> is a C-nitro compound that consists of nitrobenzene bearing a bromomethyl substituent at the para-position. It has a role as an allergen and a sensitiser. It is a C-nitro compound and a member of benzyl bromides.
The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@]34[C@@]2(CC(=O)[C@@H]5[C@]3(C4)C(=O)C[C@@H]([C@@]5(C)C(=O)O)O)O)O)C</smiles> is a steroid acid that is 9beta,19-cyclo-5alpha-ergost-24(28)-ene-4alpha-carboxylic acid which is substituted by hydroxy groups at the 3beta, 8alpha, and 11alpha positions, by a methyl group at the 4beta position, and by oxo groups at positions 1 and 6. It is a cholesterol and ergosterol synthesis inhibitor isolated from the fungus Sporormiella minima that specifically targets the enzyme, sterol-4-alpha-carboxylate-3-dehydrogenase, encoded by ERG26 in budding yeast, and NSDHL in humans. It has a role as an EC 1.1.1.170 [3beta-hydroxysteroid-4alpha-carboxylate 3-dehydrogenase (decarboxylating)] inhibitor, a fungal metabolite, an antifungal agent and an ergosterol biosynthesis inhibitor. It is a 3beta-hydroxy steroid, a 6-oxo steroid, an 11alpha-hydroxy steroid, a member of cyclopropanes, a steroid acid and an 8-hydroxy steroid.
The molecule <smiles>CC(C)C1=CC=C(C=C1)C(=O)O</smiles> is a cumic acid that consists of benzoic acid substituted by an isopropyl group at position 4. It has a role as a plant metabolite. It is a conjugate acid of a p-cumate.
The molecule <smiles>CCCCC[C@H](O)\C=C\C1=C(CCCCCCC(O)=O)C(=O)CC1</smiles> is A member of the class of prostaglandins B that is prosta-8(12),13-dien-1-oic acid carrying oxo and hydroxy substituents at positions 9 and 15 respectively (the 13E,15S-stereoisomer). It has the role of human metabolite. It is a conjugate acid of prostaglandin B1(1-). It is also related to or classified as prostaglandins B .
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COCCOCCOC1OCCO1</smiles> is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a 2-(2-methoxyethoxy)ethoxy group. It is a dioxolane, an ortho ester and a diether. It derives from a hydride of a 1,3-dioxolane.
The molecule <smiles>CC(=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(O)O[C@H](CO)[C@H]1O</smiles> is an amino disaccharide comprised of N-acetyl-beta-D-glucosamine linked (1->3) to D-mannose. It has the role of epitope. It is also related to or classified as amino disaccharide, glucosamine oligosaccharide.
The molecule <smiles>C/C(=C\\C(=C\\C1=CC=CC=C1)\\C)/C=C\\C2=CC(=CC(=O)O2)OC</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1Z,3E,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has a role as a metabolite and an Aspergillus metabolite.