anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCN(CC)CCOC(=O)c1ccc(N)cc1Cl CCN(CC)CCOC(=O)c1ccc(N)cc1Cl is procaine in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine. It is used as its monohydrochloride salt as a local anaesthetic, particularly for oral surgery. It has the advantage over lidocaine of constricting blood vessels, so reducing bleeding. It has the role of central nervous system depressant . It has the role of local anaesthetic . It has the role of peripheral nervous system drug . Its functional parent is 2-diethylaminoethanol . Its functional parent is 4-amino-2-chlorobenzoic acid . It is also related to or classified as benzoate ester , monochlorobenzenes .
The molecule CN1C(=O)C2=C(NC1=O)N=NC=N2 CN1C(=O)C2=C(NC1=O)N=NC=N2 is A pyrimidotriazine that is 6-methyl-5,6,7,8-tetrahydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 6. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of bacterial metabolite . Its functional parent is 1,6-didemethyltoxoflavin . It is also related to or classified as pyrimidotriazine , carbonyl compound .
The molecule [C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)N)COP(OP(O)(=O)O)(=O)O)OC(C=4C=CC=CC4NC)=O [C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)N)COP(OP(O)(=O)O)(=O)O)OC(C=4C=CC=CC4NC)=O is A purine ribonucleoside 5'-diphosphate that is GDP substituted at the 3' position by an N-methylanthraniloyl group. It has the role of fluorescent probe . Its functional parent is N-methylanthranilic acid . Its functional parent is GDP . It is also related to or classified as purine ribonucleoside 5'-diphosphate .
The molecule CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC is A 1,2-diacyl-sn-glycerol where both acyl groups are specified as octadecanoyl. Its functional parent is octadecanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycerol  . It is also related to or classified as diacylglycerol 36:0  .
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=N4)C(=O)[O-] is a steroid acid anion, that is the conjugate base of pyridinestrone-3-carboxylic acid. An abiotic metabolite in the 4,5-seco pathway of aerobic estrogen degradation by the bacterium Sphingomonas sp. strain KC8. It is a conjugate base of a pyridinestrone-3-carboxylic acid.
The molecule ClC1=C(O)C(Cl)=CC(=C1)C[C@H]2NC(=O)[C@H]3CCCN3C2=O ClC1=C(O)C(Cl)=CC(=C1)C[C@H]2NC(=O)[C@H]3CCCN3C2=O is Cyclo(13,15-dichloro-L-Pro-L-Tyr). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CNc1ccccc1C(=O)O[C@@H]1[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]1n1cnc2c1nc(N)[nH]c2=O CNc1ccccc1C(=O)O[C@@H]1[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]1n1cnc2c1nc(N)[nH]c2=O is A purine ribonucleoside 5'-diphosphate that is GDP substituted at position 2' by an N-methylanthraniloyl group. It has the role of fluorescent probe . Its functional parent is N-methylanthranilic acid . Its functional parent is GDP . It is also related to or classified as purine ribonucleoside 5'-diphosphate .
The molecule C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3SCCCCCCN)O)OP(=O)(O1)O is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic GMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylthio group. It is a 3',5'-cyclic purine nucleotide, a ribonucleotide, an aryl sulfide and a primary amino compound. It derives from a 3',5'-cyclic GMP.
The molecule C1=CC=C2C(=C1)C(=O)N(C2=O)CO is a primary alcohol comprising phthalimide carrying an N-hydroxymethyl substituent. It is a primary alcohol and a member of phthalimides. It derives from a phthalimide.
The molecule [C@H]1([C@H](C(O[C@@H]([C@@H]1OS([O-])(=O)=O)CO)O)NC(C)=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C([O-])=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS([O-])(=O)=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C([O-])=O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(C)=O)O)O)NC(C)=O)O)O [C@H]1([C@H](C(O[C@@H]([C@@H]1OS([O-])(=O)=O)CO)O)NC(C)=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C([O-])=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS([O-])(=O)=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C([O-])=O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(C)=O)O)O)NC(C)=O)O)O is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-L-iduronyl-(1->3)-N-acetyl-beta-D-4-sulfogalactosaminyl-(1->4)-alpha-L-iduronyl-(1->3)-N-acetyl-D-4-sulfogalactosamine(4-). Its functional parent is dermatan sulfate polyanion . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organosulfate oxoanion  .
The molecule C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(=O)C=5C=CC=CC5)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C(C1C)C=CN=C6)=O)(C)O4)C)[H])=O)C C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(=O)C=5C=CC=CC5)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C(C1C)C=CN=C6)=O)(C)O4)C)[H])=O)C is A sesquiterpene alkaloid that is isolated from Tripterygium wilfordii. It has the role of plant metabolite . It is also related to or classified as macrolide  .    It is also related to or classified as acetate ester  . It is also related to or classified as pyridine alkaloid , sesquiterpene alkaloid , benzoate ester , dihydroagarofuran sesquiterpenoid .
The molecule CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 is A tertiary amino compound that is propylamine which is substituted at position 3 by a pyridin-2-yl group and a p-chlorophenyl group and in which the hydrogens attached to the nitrogen are replaced by methyl groups. A histamine H1 antagonist, it is used to relieve the symptoms of hay fever, rhinitis, urticaria, and asthma. It has the role of antidepressant . It has the role of H1-receptor antagonist . It has the role of histamine antagonist . It has the role of anti-allergic agent . It has the role of serotonin uptake inhibitor . It has the role of antipruritic drug . It is also related to or classified as pyridines , tertiary amino compound , monochlorobenzenes .
The molecule [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCC [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCC is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of propylglucosinolate . It is also related to or classified as alkylglucosinolic acid .
The molecule [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H] [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H] is A pentacyclic triterpenoid that is lupane in which the hydrogen at the 3beta position is substituted by a hydroxy group. It occurs in the skin of lupin seeds, as well as in the latex of fig trees and of rubber plants. It is also found in many edible fruits and vegetables. It has the role of anti-inflammatory drug . It has the role of plant metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as pentacyclic triterpenoid .
The molecule O1[C@@H]2[C@H](O[C@@H](N3C(NC([C@]([C@@]3(C=4C(=CN([C@@H]5O[C@H](COP1(=O)O)[C@H](C5)O)C(N4)=O)C)[H])(C)O)=O)=O)C2)CO O1[C@@H]2[C@H](O[C@@H](N3C(NC([C@]([C@@]3(C=4C(=CN([C@@H]5O[C@H](COP1(=O)O)[C@H](C5)O)C(N4)=O)C)[H])(C)O)=O)=O)C2)CO is A single-stranded DNA oligonucleotide consisting of two thymidine molecules linked (3'->5') and also with a C6-C4 bond. It results from irradiation at 254 nm of normal dTpT (PDB entry: 1EHL). It is also related to or classified as single-stranded DNA oligonucleotide .
The molecule C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)OC(=O)C)C)C)C)O)O is a cardenolide glycoside that is the 12-acetate of digoxin. It is a cardenolide glycoside and an acetate ester. It derives from a digoxin.
The molecule C([C@H]([C@H]([C@](CO)(C(=O)[O-])O)O)O)O is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of 2-carboxy-D-arabinitol; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-carboxy-D-arabinitol.
The molecule C(CCC(=O)N)CC(CCSC(=O)CCC(=O)O)S is a thiol and a S-substituted dihydrolipoamide. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite.
The molecule CCCCCC(=O)/C=C/C=C\\CCCCCCCCCC(=O)[O-] is a polyunsaturated oxo fatty acid anion that is the conjugate base of 15-oxo-EDE. It is an organic molecular entity and an oxo fatty acid anion. It is a conjugate base of a 15-oxoEDE.
The molecule CC1=CC(=O)N(C(=C1)C2CCCCC2)O is a cyclic hydroxamic acid that is 1-hydroxypyridin-2(1H)-one in which the hydrogens at positions 4 and 6 are substituted by methyl and cyclohexyl groups, repectively. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections. It has a role as an antibacterial agent and an antiseborrheic. It is a pyridone, a cyclic hydroxamic acid and a hydroxypyridone antifungal drug.
The molecule O=C1N2[C@H](C(=O)N[C@H]1C[C@@]3(C(=O)NC4=C3C=CC(=C4CC=C(C)C)O)C(C=C)(C)C)CCC2 O=C1N2[C@H](C(=O)N[C@H]1C[C@@]3(C(=O)NC4=C3C=CC(=C4CC=C(C)C)O)C(C=C)(C)C)CCC2 is Asperochramide A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule O=C1CCCCC1=O O=C1CCCCC1=O is A cyclohexanedione carrying oxo substituents at positions 1 and 2. It is also related to or classified as cyclohexanedione  .
The molecule C1=CC=C2C(=C1)C(=CN2)C(=O)COC(=O)C3=CC(=CC=C3)O C1=CC=C2C(=C1)C(=CN2)C(=O)COC(=O)C3=CC(=CC=C3)O is 3-hydroxybenzoic acid [2-(1H-indol-3-yl)-2-oxoethyl] ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .
The molecule O=[N+](O)[O-].C=1C=CC2=C(C1)CCCC2C3=NCCN3 O=[N+](O)[O-].C=1C=CC2=C(C1)CCCC2C3=NCCN3 is an organic nitrate salt obtained by reaction of equimolar amounts of tetryzoline and nitric acid. It is used as a drug for the temporary relief of discomfort and redness  of eyes due to minor eye irritations. It has the role of sympathomimetic agent . It has the role of vasoconstrictor agent . It has the role of ophthalmology drug . It is also related to or classified as organic nitrate salt .
The molecule CC1=CC2=C(C=C1)N=C(S2)NC(=O)CN(C)S(=O)(=O)C3=CC=C(S3)Br CC1=CC2=C(C=C1)N=C(S2)NC(=O)CN(C)S(=O)(=O)C3=CC=C(S3)Br is 2-[(5-bromo-2-thiophenyl)sulfonyl-methylamino]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](CC(CC1)=O)CO)C)C)CC(C)C O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](CC(CC1)=O)CO)C)C)CC(C)C is Phomacin D. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .
The molecule CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)CO)O is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a triol and a pentacyclic triterpenoid.
The molecule CCCCC[C@H]1[C@@H](O1)[C@H](/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O is a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid in which the three chiral centres at positions 13, 14 and 15 all have S-configuration. It has a role as a human metabolite. It is a conjugate acid of a (13S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoate.
The molecule NC(=O)\C=C/C([O-])=O NC(=O)\C=C/C([O-])=O is A monocarboxylic acid anion that is the conjugate base of maleamic acid. It is also related to or classified as monocarboxylic acid anion  .
The molecule CC1=C(C[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H](C5=C4C(=CC=C5)O)O)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O is a steroid saponin that is the monosaccharide derivative of the 19-norwithanolide. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a steroid saponin, a beta-D-glucoside, a delta-lactone, a 1-hydroxy steroid, a 6alpha-hydroxy steroid and a monosaccharide derivative.
The molecule COC1=CC(OC)=NC(OC2=CC=CC(OC3=NC(OC)=CC(OC)=N3)=C2C([O-])=O)=N1 COC1=CC(OC)=NC(OC2=CC=CC(OC3=NC(OC)=CC(OC)=N3)=C2C([O-])=O)=N1 is A monocarboxylic acid anion that is the conjugate base of bispyribac, arising from the deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC(C)C [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC(C)C is an alkylglucosinolate that is the conjugate base of isobutylglucosinolic acid. It is also related to or classified as alkylglucosinolate .
The molecule COC1=C(C=CC(=C1)C=C2C(=O)NC(=O)S2)OC(=O)C3=CC=CO3 COC1=C(C=CC(=C1)C=C2C(=O)NC(=O)S2)OC(=O)C3=CC=CO3 is 2-furancarboxylic acid [4-[(2,4-dioxo-5-thiazolidinylidene)methyl]-2-methoxyphenyl] ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .
The molecule [H][C@@]12CC3=[NH+]C4=CC(Cl)=CC=C4C(N)=C3[C@@]([H])(CC(CC[NH3+])=C1)C2 [H][C@@]12CC3=[NH+]C4=CC(Cl)=CC=C4C(N)=C3[C@@]([H])(CC(CC[NH3+])=C1)C2 is A primary ammonium ion resulting from the protonation of the imine nitrogen and primary amine; Major species at pH 7.3. It is a conjugate acid of huprine 19 . It is also related to or classified as primary ammonium ion  .
The molecule C1CC(C2=NCCN2)c2ccccc2C1 C1CC(C2=NCCN2)c2ccccc2C1 is tetryzoline. It has the role of sympathomimetic agent . It has the role of nasal decongestant . It is also related to or classified as carboxamidine  . It is also related to or classified as imidazolines .
The molecule CC[C@@H](CO)NCCN[C@@H](CC)CO is an ethylenediamine derivative that is ethane-1,2-diamine in which one hydrogen attached to each of the nitrogens is sutstituted by a 1-hydroxybutan-2-yl group (S,S-configuration). It is a bacteriostatic antimycobacterial drug, effective against Mycobacterium tuberculosis and some other mycobacteria. It is used (as the dihydrochloride salt) in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol is used alone. It has a role as an antitubercular agent, an environmental contaminant and a xenobiotic. It is a member of ethanolamines and an ethylenediamine derivative.
The molecule CC(=O)NC(CC1=CC=CC=C1)C(=O)O is the N-acetyl derivative of phenylalanine. It has a role as an antidepressant and a metabolite. It is a N-acetyl-amino acid and a phenylalanine derivative.
The molecule OP(O)(=O)O[C@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@H]1OP(O)(O)=O OP(O)(=O)O[C@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@H]1OP(O)(O)=O is A 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 4 and 5. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as 1D-myo-inositol bis(diphosphate) tetrakisphosphate .
The molecule COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O is the conjugate acid of 7-O-acetylsalutaridinol arising from protonation of the tertiary amino function. It is a conjugate acid of 7-O-acetylsalutaridinol . It is also related to or classified as ammonium ion derivative .
The molecule O=C1C(=O)C[C@H](CC(C)=C[C@@H]2[C@]3(C(C1)=O)C(=O)N[C@H]([C@@H]3[C@H](C)C(=C2)C)CC(C)C)CO O=C1C(=O)C[C@H](CC(C)=C[C@@H]2[C@]3(C(C1)=O)C(=O)N[C@H]([C@@H]3[C@H](C)C(=C2)C)CC(C)C)CO is Phomacin E. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .
The molecule C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](OC4O)CO)O)O)CO)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O is a branched mannopentaose consisting of alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannosewhere the mannosyl residue at the non-reducing end has two further alpha-D-mannosyl residues attached at positions 3 and 6 respectively.
The molecule C[C@@H](C(=O)N[C@H](CCC(=O)[O-])C(=O)N)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O is this compound is not the conjugated base of CHEBI:59414 as the reducing end of of the sugar moiety is different
The molecule C=1C=CC2=C(C1)CCCC2C3=[NH+]CCN3 C=1C=CC2=C(C1)CCCC2C3=[NH+]CCN3 is an imidazolium ion resulting from the protonation of the dihydro imidazole ring of tetryzoline. It is a conjugate acid of tetryzoline . It is also related to or classified as imidazolium ion .
The molecule [H][C@@]12CC3=NC4=CC(Cl)=CC=C4C(N)=C3[C@@]([H])(CC(CCN)=C1)C2 [H][C@@]12CC3=NC4=CC(Cl)=CC=C4C(N)=C3[C@@]([H])(CC(CCN)=C1)C2 is an organic heterotetracyclic compound that is 6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinoline substituted by chloro, 2-aminoethyl, and amino groups at positions 3, 9, and 12, respectively (the 7R,11R-stereoisomer). It is a butyrylcholinesterase inhibitor (IC50 = 1.2muM). It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It is also related to or classified as organochlorine compound  . It is also related to or classified as organic heterotetracyclic compound , primary amino compound .
The molecule CCCCCCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O is an O-acylcarnitine having 3-hydroxydodecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
The molecule COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3O)OC)OC)O is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 5 and 2' and methoxy groups at positions 7, 4' and 5'. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone.
The molecule CC(C)C12CC=C(C)C1C2 CC(C)C12CC=C(C)C1C2 is A thujene that has a bicyclo[3.1.0]hex-2-ene skeleton which is substituted at positions 2 and 5 by methyl and isopropyl groups, respectively. It is also related to or classified as thujene .
The molecule [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CC(C)C [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CC(C)C is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-methyl-N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of isobutylglucosinolate . It is also related to or classified as alkylglucosinolic acid .
The molecule C1CC[C@@H](C(N2N1CCC[C@H]2C(=O)O)=O)N[C@H](C(OCC)=O)CCC3=CC=CC=C3 C1CC[C@@H](C(N2N1CCC[C@H]2C(=O)O)=O)N[C@H](C(OCC)=O)CCC3=CC=CC=C3 is A pyridazinodiazepine resulting from the formal condensation of the carboxy group of cilazaprilat with ethanol. It is a drug used in the treatment of hypertension and heart failure. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of antihypertensive agent . It has the role of prodrug . Its functional parent is Cilazaprilat . It is also related to or classified as ethyl ester  . It is also related to or classified as dicarboxylic acid monoester , pyridazinodiazepine .
The molecule [C@]123[C@]([C@@H](C[C@]([C@H]1OC(C=4C=NC=CC4)=O)(C(O2)(C)C)[H])OC(C5=CC=CC=C5)=O)([C@H](CC[C@@]3(O)C)OC(C6=CC=CC=C6)=O)C [C@]123[C@]([C@@H](C[C@]([C@H]1OC(C=4C=NC=CC4)=O)(C(O2)(C)C)[H])OC(C5=CC=CC=C5)=O)([C@H](CC[C@@]3(O)C)OC(C6=CC=CC=C6)=O)C is A sesquiterpene alkaloid that is isolated from the stem of Tripterygium regelii. It has the role of plant metabolite . Its functional parent is nicotinic acid .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as pyridine alkaloid , sesquiterpene alkaloid , organic heterotricyclic compound , bridged compound , benzoate ester , oxacycle , dihydroagarofuran sesquiterpenoid .
The molecule [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCC [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCC is an alkylglucosinolate that is the conjugate base of butylglucosinolic acid. It is also related to or classified as alkylglucosinolate .
The molecule [Se]([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)(C2=NC(=CN2)C[C@@H](C([O-])=O)[N+](C)(C)C)=O [Se]([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)(C2=NC(=CN2)C[C@@H](C([O-])=O)[N+](C)(C)C)=O is major species at pH 7.3. It is also related to or classified as N-acetyl-D-hexosamine  . It is also related to or classified as L-alpha-amino acid zwitterion  .
The molecule CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C is a phosphatidylcholine O-38:0 in which the alkyl and acyl groups (located at positions 1 and 2 respectively) are octadecyl and icosanoyl. It is a phosphatidylcholine O-38:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an icosanoic acid.
The molecule CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)C[C@H]3CC4=CC(=C(C=C34)OC)OC is a member of the class of benzazepines that is 7,8-dimethoxy-1,3,4,5-tetrahydro-3-benzazepin-2-one in which the amide hydrogen is replaced by a [{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amino]propyl} group. Used (as its hydrochloride salt) to treat patients with angina who have intolerance to beta blockers and/or heart failure. It has a role as a cardiotonic drug. It is a benzazepine, a tertiary amino compound, a carbobicyclic compound and an aromatic ether. It is a conjugate base of an ivabradine(1+).
The molecule [H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1c(CC=C(C)C)c(O)ccc21 [H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1c(CC=C(C)C)c(O)ccc21 is A member of the class of pterocarpans that is (6aS,11aS)-3,6a,9-trihydroxypterocarpan in which the hydrogen atom at position 4 is substituted by a 3-methylbut-2-en-1-yl group. Its functional parent is 3,6,9-trihydroxypterocarpan . It is also related to or classified as pterocarpans  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  .
The molecule C1CC[C@@H](C(N2N1CCC[C@H]2C(=O)O)=O)N[C@H](C(OCC)=O)CCC3=CC=CC=C3.O C1CC[C@@H](C(N2N1CCC[C@H]2C(=O)O)=O)N[C@H](C(OCC)=O)CCC3=CC=CC=C3.O is A hydrate that is the monohydrate of cilazapril. It is used for the treatment of hypertension and heart failure. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of antihypertensive agent . It has the role of prodrug . It is also related to or classified as hydrate .
The molecule CC1=CC=C(C=C1)C(=NOC(=O)C2=CC(=CC=C2)F)N CC1=CC=C(C=C1)C(=NOC(=O)C2=CC(=CC=C2)F)N is 3-fluorobenzoic acid [[amino-(4-methylphenyl)methylidene]amino] ester. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule O=C1OC([C@@]23O[C@@H]2C[C@]4([C@@]5(C3=C1)[C@@]6(O[C@@]7(O)[C@@](C5)(C)C(C48C(=O)O[C@H](C87O6)C)=C)C)C)(C)C O=C1OC([C@@]23O[C@@H]2C[C@]4([C@@]5(C3=C1)[C@@]6(O[C@@]7(O)[C@@](C5)(C)C(C48C(=O)O[C@H](C87O6)C)=C)C)C)(C)C is Dhilirolide C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule O.[O-]S(=O)(=O)[O-].O=[V+2] is a hydrate derived from vanadyl sulfate (number of water molecules is not specified). It is a hydrate, a vanadium coordination entity and a metal sulfate. It contains a vanadyl sulfate.