anonymous041/ChEBI-Augmented huggingface dataset:
The molecule O1C(C(O)C(O)C(O)C1OC=2C=3CC(O)C(OC3C=C(O)C2)C4=CC(O)=C(O)C=C4)CO O1C(C(O)C(O)C(O)C1OC=2C=3CC(O)C(OC3C=C(O)C2)C4=CC(O)=C(O)C=C4)CO is Catechin 5-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C([C@@H]([C@H](C(C)(C)C)O)N1N=CN=C1)C2=CC=C(C=C2)Cl C([C@@H]([C@H](C(C)(C)C)O)N1N=CN=C1)C2=CC=C(C=C2)Cl is A 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol in which both stereocentres have S configuration. It is also related to or classified as 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol  .
The molecule C1(C(/C=C/C2=CC=CC=C2)=O)=C(C=C(O)C=C1)O C1(C(/C=C/C2=CC=CC=C2)=O)=C(C=C(O)C=C1)O is A member of the class of chalcones that is trans-chalcone hydroxylated at C-2' and -4'. It is also related to or classified as (E)-2'-hydroxy-chalcones  .
The molecule CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C=C\\C=C\\C1[C@@H](O1)CCC(=O)O)O is an epoxy fatty acid that is (6E,8E,10Z,13Z,15E,19Z)-docosa-6,8,10,13,15,19-hexaenoic acid which is carrying an epoxy group at position 4S and a hydroxy group at position 17R. It is a metabolite of docosahexaenoic acid that can be converted to a D-resolvin. It has a role as a metabolite. It is a hydroxydocosahexaenoic acid and an epoxy fatty acid.
The molecule CCOC(=O)[C@](C)(CC1=CC(=C(C=C1)O)O)N is the ethyl ester of alpha-methyl-L-dopa. It has a role as an alpha-adrenergic agonist and an antihypertensive agent. It is a member of amphetamines and an ethyl ester. It derives from an alpha-methyl-L-dopa.
The molecule O1C(OC2=C3C(CC(OC3=C4CC(O)C(OC4=C2)C5=CC(OC)=C(O)C=C5)=O)C6=CC(O)=C(O)C=C6)C(O)C(O)C(O)C1CO O1C(OC2=C3C(CC(OC3=C4CC(O)C(OC4=C2)C5=CC(OC)=C(O)C=C5)=O)C6=CC(O)=C(O)C=C6)C(O)C(O)C(O)C1CO is 6-(3,4-dihydroxyphenyl)-13-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.0?,?]tetradeca-1,7,9-trien-4-one. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)CO is a monosaccharide derivative that consists of 4-(hydroxymethyl)-2,6-dimethoxyphenol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. Isolated from Acacia mearnsii it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, an aromatic ether, a member of benzyl alcohols, a primary alcohol and a monosaccharide derivative.
The molecule C(C(C(C(C)(C)C)O)N1N=CN=C1)C2=CC=C(C=C2)Cl C(C(C(C(C)(C)C)O)N1N=CN=C1)C2=CC=C(C=C2)Cl is A member of the class of triazoles that is 2,2-dimethylpentane that is substituted at positions 2, 3, and 5 by hydroxy, 1,2,4-triazol-1-yl, and p-chlorophenyl groups, respectively. It is also related to or classified as secondary alcohol  . It is also related to or classified as triazoles , monochlorobenzenes .
The molecule COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F is (6S,7S,8R)-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule Cl[Cu--](Cl)(Cl)Cl Cl[Cu--](Cl)(Cl)Cl is tetrachlorocuprate(2-). It is also related to or classified as copper coordination entity , perchlorometallate anion .
The molecule CC(C)C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)NCCCCCNC(=O)OC(C)(C)C CC(C)C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)NCCCCCNC(=O)OC(C)(C)C is (2S)-4-methyl-2-[[[5-[[5-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]pentylamino]-oxomethyl]-1H-imidazol-4-yl]-oxomethyl]amino]pentanoic acid tert-butyl ester. It is also related to or classified as tert-butyl ester  . It is also related to or classified as leucine derivative .
The molecule C(C(=O)NCC(=O)[O-])[NH3+] is the zwitterion from the dipeptide glycylglycine formed by proton transfer from the OH of the carboxy group to the terminal amino group. It has a role as a human metabolite. It is a tautomer of a glycylglycine.
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4 is N-[(4R,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C is a bile acid anion that is the conjugate base of allocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an allocholic acid.
The molecule CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C/C=C\\CCCC(=O)[O-])O is a prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (S)-PGJ2-S-glutathione conjugate; major species at pH 7.3. It derives from a prostaglandin J2(1-) and a glutathionate(1-). It is a conjugate base of a (S)-PGJ2-S-glutathione conjugate.
The molecule CCC1=C(C(=NC1=O)/C=C\\2/C(=C(/C(=C/C3=C(C(=C(N3)/C=C\\4/C(=C/C)/[C@H](C(=O)N4)C)C)CCC(=O)[O-])/N2)CCC(=O)[O-])C)C is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (3E)-phycocyanobilin; major species at pH 7.3. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a (3E)-phycocyanobilin.
The molecule C[C@@H]([C@H](C)O)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 is an acyl-CoA(4-) that is the tetraanion of (2S,3S)-3-hydroxy-2-methylbutanoyl-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 (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA.
The molecule C1(=C(CC2=CN=CC=C2)C3=C(C(C)=C1O)SC(NC)=N3)C C1(=C(CC2=CN=CC=C2)C3=C(C(C)=C1O)SC(NC)=N3)C is A member of the class of benzothiazoles that is 1,3-benzothiazole substituted by a methylnitrilo group, (pyridin-3-yl)methyl group, methyl group, hydroxy group and methyl group at position 2,4,5,6 and 7, respectively. It is a dual inhibitor of 5-lipoxygenase and thromboxane A2 synthetase and exhibits anti-inflammatory properties. The drug was being developed by Eisai (Tokyo, Japan) for the treatment of bowel disease. It has the role of anti-inflammatory drug . It has the role of uricosuric drug . It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor . It is also related to or classified as pyridines , organic hydroxy compound , benzothiazoles , secondary amino compound .
The molecule O1C23C4C5(C(C2C(C(O)C(O)C3)(C1=O)C)C(O)=O)CC(O)(CC4)C(C5O)=C O1C23C4C5(C(C2C(C(O)C(O)C3)(C1=O)C)C(O)=O)CC(O)(CC4)C(C5O)=C is Gibberellin A75. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .
The molecule C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@@]5([C@]([C@H]([C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O is an insecticide alkaloid isolated from South American plant Ryania speciosa. It has a role as a ryanodine receptor modulator and a phytogenic insecticide. It is an alkaloid and a cyclic hemiketal.
The molecule C[C@H](O)[C@@H](N)C([O-])=O C[C@H](O)[C@@H](N)C([O-])=O is the D-enantiomer of threoninate. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as threoninate  .
The molecule C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C is 2-methoxy-N-[(5S,6S,9S)-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]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCC1=C(NC(=C1C)C=O)CC2=C(C3=C(N2)/C(=C\\4/[C@H]([C@@H](C(=N4)CC5C(=C(C(=O)N5)C=C)C)C)CCC(=O)O)/[C@H](C3=O)C(=O)OC)C is a member of bilenes. It derives from a bilene-b. It is a conjugate base of a primary fluorescent chlorophyll catabolite(1-). It is a conjugate acid of a primary fluorescent chlorophyll catabolite(2-).
The molecule CC\C=C/CCCCCCCC(O)=O CC\C=C/CCCCCCCC(O)=O is A 9-dodecenoic acid having cis-configuration. It is also related to or classified as 9-dodecenoic acid  .
The molecule C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C is a steroid glucosiduronic acid that is lithocholic acid having a single beta-D-glucuronic acid residue attached at position 3. It has a role as a human urinary metabolite and a rat metabolite. It is a beta-D-glucosiduronic acid, a dicarboxylic acid and a steroid glucosiduronic acid. It derives from a lithocholic acid. It is a conjugate acid of a lithocholate 3-O-(beta-D-glucuronide)(2-).
The molecule CC(CC/C=C(\CC/C=C(\CCC(=O)[H])/C)/C)=O CC(CC/C=C(\CC/C=C(\CCC(=O)[H])/C)/C)=O is A sesquiterpenoid that is (4Z,8Z)-4,8-dimethyltrideca-4,8-diene carrying two oxo substituents at positions 1 and 12. A product from bacterial degradation of rubber. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as sesquiterpenoid , methyl ketone , aliphatic aldehyde , olefinic compound .
The molecule COC1=CC=C(C=C1)C=CC(=O)C2=COC=C2 COC1=CC=C(C=C1)C=CC(=O)C2=COC=C2 is 1-(3-furanyl)-3-(4-methoxyphenyl)-2-propen-1-one. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .
The molecule CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O is the mono(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid. It derives from a 2-ethylhexan-1-ol. It is a conjugate acid of a mono(2-ethylhexyl) phthalate(1-).
The molecule C1OC2=C(O1)C=C(C=C2)C(=O)N3[C@@H]([C@H]([C@@H]3C#N)C4=CC=CC=C4)CO C1OC2=C(O1)C=C(C=C2)C(=O)N3[C@@H]([C@H]([C@@H]3C#N)C4=CC=CC=C4)CO is (2R,3S,4S)-1-[1,3-benzodioxol-5-yl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C/C=C\\1/C(C(=O)N=C1/C=C\\2/C(=C(/C(=C/C3=C(C(=C(N3)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)[O-])/N2)CCC(=O)[O-])C)C is dicarboxylate anion of (3Z)-phycocyanobilin. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a (3Z)-phycoerythrobilin.
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C is 1-[(3R,9S,10R)-9-[[(3,5-dimethyl-4-isoxazolyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])O)O)O)O is an organophosphate oxoanion that is the dianion of alpha-D-glucose 1-phosphate, obtained by deprotonation of the phosphate OH groups. It has a role as a human metabolite and a fundamental metabolite. It is an organophosphate oxoanion and a monosaccharide 1-phosphate(2-). It is a conjugate base of an alpha-D-glucose 1-phosphate.
The molecule [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O is the conjugate base of 3-oxoglycyrrhetinic acid acid; major species at pH 7.3. It is also related to or classified as 6-oxo monocarboxylic acid anion .
The molecule [H][C@@]12CCCN1C(=O)C1=C(NC2O)C(O)=CC=C1 [H][C@@]12CCCN1C(=O)C1=C(NC2O)C(O)=CC=C1 is A pyrrolobenzodiazepine that is (11aS)-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine which is substituted by an oxo group at position 5 and by hydroxy groups at positions 9 and 11. It is an enterotoxic natural product synthesized via a non-ribosomal peptide synthase in Klebsiella oxytoca. It has the role of alkylating agent . It has the role of toxin . It has the role of apoptosis inducer . It has the role of bacterial metabolite .  It is also related to or classified as phenols  . It is also related to or classified as pyrrolobenzodiazepine .
The molecule COC1=CC(=O)C2=CC=CC=C2C1=O is a naphthoquinone that is naphthalene-1,4-dione substituted by a methoxy group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a metabolite, an antimicrobial agent and a plant metabolite. It is an enol ether and a member of 1,4-naphthoquinones.
The molecule C1(=CNC2=C1C=CC(=C2Cl)Cl)C[C@@H](C(=O)[O-])[NH3+] C1(=CNC2=C1C=CC(=C2Cl)Cl)C[C@@H](C(=O)[O-])[NH3+] is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 6,7-dichloro-L-tryptophan; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .
The molecule OC1=C(C(O)=CC(O)=C1)C(=O)NCC(O)=O OC1=C(C(O)=CC(O)=C1)C(=O)NCC(O)=O is 2-{[hydroxy(2,4,6-trihydroxyphenyl)methylidene]amino}acetic acid. Its functional parent is N-benzoylglycine . It is also related to or classified as N-acylglycine  .
The molecule CCN(CC)CCNC1=NC=NC2=C1SC3=NC(=C4CSC(CC4=C23)(C)C)N5CCOCC5 CCN(CC)CCNC1=NC=NC2=C1SC3=NC(=C4CSC(CC4=C23)(C)C)N5CCOCC5 is LSM-19637. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .
The molecule COC(=O)CC(=O)C(=O)O is a dicarboxylic acid monoester comprising succinic acid having an oxo group at the 2-position and the methyl ester at the 4-position. It derives from an oxaloacetic acid. It is a conjugate acid of an oxaloacetate 4-methyl ester.
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C is N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CC(=C(C=C1[N+](=O)[O-])C(=O)[O-])N is an anthranilate obtained by removal of a proton from the carboxylic acid group of 5-nitroanthranilic acid. It is a conjugate base of a 5-nitroanthranilic acid.
The molecule CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3N2CCCN)C.C(=C\C(=O)O)\C(=O)O CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3N2CCCN)C.C(=C\C(=O)O)\C(=O)O is eR 27319 maleate is a selective inhibitor of Syk kinase. It is also related to or classified as organic molecular entity .
The molecule C1CCN2[C@@H](CN(C1)CC3CCOCC3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F C1CCN2[C@@H](CN(C1)CC3CCOCC3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F is [(8R,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CN(C[C@H]1[C@@H]([C@H](N1C(=O)CC2=CN=CC=C2)CO)C3=CC=CC=C3)C(=O)COC CN(C[C@H]1[C@@H]([C@H](N1C(=O)CC2=CN=CC=C2)CO)C3=CC=CC=C3)C(=O)COC is N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-[1-oxo-2-(3-pyridinyl)ethyl]-3-phenyl-2-azetidinyl]methyl]-2-methoxy-N-methylacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCOC1=CC=C(O1)C2=CC=C(O2)OCCCC is a ring assembly that consists of 2,2'-bifuran substituted by butoxy groups at positions 5 and 5' respectively. It is isolated from the aerial parts of Chrysanthemum coronarium and acts as an inhibitor of human AcylCoA:cholesterol acyltransferase hACAT-1 and hACAT-2. It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is a member of furans, a ring assembly and an ether.
The molecule C1(=CNC2=C1C=CC(=C2)Cl)C[C@@H](C(=O)[O-])[NH3+] C1(=CNC2=C1C=CC(=C2)Cl)C[C@@H](C(=O)[O-])[NH3+] is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 6-chloro-L-tryptophan; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .
The molecule C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)[O-] is a monocarboxylic acid anion that is the conjugate base of ent-kaur-16-en-19-oic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an ent-kaur-16-en-19-oic acid.
The molecule C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC is LSM-13374. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CNC(=C1)CC2=CC=C(N2)CC3=CC=C(N3)CC4=CC=CN4 is a linear tetrapyrrole fundamental parent that consists of four pyrrole units connected via methylene linkages between positions 2 and 5. It is a tetrapyrrole fundamental parent and a member of bilanes.
The molecule C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)\\N)N)N)/N)Cl.C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O.C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O is an organochlorine compound and a D-gluconate adduct. It has a role as an antibacterial agent. It derives from a chlorhexidine.
The molecule C/C/1=C\\CC/C(=C/C[C@]2(CC[C@@H]3[C@H](CC[C@]3([C@@H]2CC1)C)C(=C)C)C)/C is a tricyclic sesterterpene with formula C25H40 that is obtained from Aspergillus stellatus. It has a role as a fungal metabolite. It is a carbotricyclic compound, a sesterterpene and a polycyclic olefin.
The molecule C(CCC[C@H](CC(=O)O)O)CCCO is a dihydroxy monocarboxylic acid that is 10-hydroxydecanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid, a medium-chain fatty acid and a (3R)-3-hydroxy fatty acid. It derives from a 10-hydroxycapric acid.
The molecule CC(C)C1=CC=CC=C1OC(=O)NC is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical. It derives from a methylcarbamic acid and a 2-isopropylphenol.
The molecule N1C(N(C(=C1)CN)[C@@H]2CC3=C(C(=CC(=C3)F)F)CC2)=S N1C(N(C(=C1)CN)[C@@H]2CC3=C(C(=CC(=C3)F)F)CC2)=S is A member of the class of 1,3-dihydroimidazole-2-thiones that is 1,3-dihydro-2H-imidazole-2-thione in which one of the nitrogens is substituted by a 5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl group while the carbon adjacent to it is substituted by an aminomethyl group (the S enantiomer). It is a potent and selective inhibitor of both bovine and human dopamine beta-hydroxylase, an enzyme that catalyzes the conversion of dopamine to norepinephrine. It has the role of EC 1.14.17.1 (dopamine beta-monooxygenase) inhibitor . It is also related to or classified as 1,3-dihydroimidazole-2-thiones  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as tetralins , primary amino compound .
The molecule C1=CC(=CN=C1)OS(=O)(=O)O is a member of the class of pyridines that is 3-hydroxypyridine in which the hydroxy hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a member of pyridines. It derives from a 3-pyridinol. It is a conjugate acid of a 3-hydroxypyridine sulfate(1-).
The molecule CCCCC1=NN(C(=N1)CCCC)CC2=CN=C(C=C2)C3=CC=CC=C3C4=NNN=N4 is a member of the class of pyridines that is pyridine which is substituted at positions 2 and 5 by o-(tetrazol-5-yl)phenyl and (3,5-dibutyl-1,2,4-triazol-1-yl)methyl groups, respectively. It is a nonpeptide antagonist of angiotensin II, type 1 (AT1) receptors, used for the treatment of hypertension. It has a role as an angiotensin receptor antagonist and an antihypertensive agent. It is a member of tetrazoles, a member of pyridines, a member of triazoles and a member of benzenes.
The molecule 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)O)O)O)C6=CC(=C(C=C6)O)O)O is a proanthocyanidin consisting of (-)-epicatechin and (+)-catechin units joined by a bond between positions 4 and 8' respectively in a beta-configuration.. Procyanidin B1 can be found in Cinnamomum verum (Ceylon cinnamon, in the rind, bark or cortex), in Uncaria guianensis (cat's claw, in the root), and in Vitis vinifera (common grape vine, in the leaf) or in peach. It has a role as a metabolite, an EC 3.4.21.5 (thrombin) inhibitor and an anti-inflammatory agent. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (-)-epicatechin and a (+)-catechin.
The molecule O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)CC(O)=O)[C@@H]5OC([C@H](O)[C@H](O)C5O)C O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)CC(O)=O)[C@@H]5OC([C@H](O)[C@H](O)C5O)C is Apigenin 7-(6''-malonylneohesperidoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C1[C@H]([C@H]([C@H](O[C@]1(C(=O)[O-])O)[C@@H](COP(=O)([O-])[O-])O)O)O is a carbohydrate acid anion obtained by deprotonation of the carboxy and phospho groups of 3-deoxy-alpha-D-manno-2-octulosonic acid 8-phosphate; major species at pH 7.3. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 3-deoxy-alpha-D-manno-2-octulosonic acid 8-phosphate.
The molecule C(C#N)C(=O)O is a monocarboxylic acid that consists of acetic acid bearing a cyano substituent. It derives from an acetic acid.
The molecule C1(=CNC2=C1C=C(C=C2)Cl)C[C@@H](C(=O)[O-])[NH3+] C1(=CNC2=C1C=C(C=C2)Cl)C[C@@H](C(=O)[O-])[NH3+] is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 5-chloro-L-tryptophan. It is also related to or classified as L-alpha-amino acid zwitterion  .
The molecule O1[C@]23[C@@]([C@@H](OC(=O)C)C[C@]([C@]4([C@@]1(C[C@H](OC(=O)C)C([C@@H]4CC(OC)=O)(C)C)[H])C)(C2=C)[H])([C@H](OC(=O)[C@H]3O)C=5C=COC5)C O1[C@]23[C@@]([C@@H](OC(=O)C)C[C@]([C@]4([C@@]1(C[C@H](OC(=O)C)C([C@@H]4CC(OC)=O)(C)C)[H])C)(C2=C)[H])([C@H](OC(=O)[C@H]3O)C=5C=COC5)C is Sandoricin. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule CCC1=C(/C(=C/C2=C(C(=C(N2)CC3=C(C(=C(N3)/C=C\\4/C(=C(C(=O)N4)C)CC)C)CCC(=O)O)CCC(=O)O)C)/NC1=O)C is a biladiene that is a homologue of bilirubin IXalpha (vinyl groups reduced to ethyl), a natural product of heme catabolism and the primary pigment of bile acid.
The molecule C[C@H](C1=CC=CC2=CC=CC=C21)NCCCC3=CC(=CC=C3)C(F)(F)F.Cl is a hydrochloride derived from equimolar amounts of cinacalcet and hydrogen chloride. It has a role as a calcimimetic and a P450 inhibitor. It derives from a cinacalcet.
The molecule O=C1NC(=O)N(C=C1C=CBr)C2OC(CO)C(O)C2 O=C1NC(=O)N(C=C1C=CBr)C2OC(CO)C(O)C2 is A pyrimidine 2'-deoxyribonucleoside that is 2'-deoxyuridine in which the hydrogen at position 5 of the uracil ring is substituted by a 2-bromoethenyl group. It is an antiviral drug used for the treatment of herpes zoster (shingles). It has the role of chemosensitiser . It has the role of antiviral drug . It has the role of apoptosis inducer .  It is also related to or classified as organobromine compound  . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside .
The molecule O1C(C(O)C(O)C(O)C1OC=2C=3CC(O)C(OC3C=C(O)C2)C4=CC(OC5OC(C(O)C(O)C5O)CO)=C(O)C=C4)CO O1C(C(O)C(O)C(O)C1OC=2C=3CC(O)C(OC3C=C(O)C2)C4=CC(OC5OC(C(O)C(O)C5O)CO)=C(O)C=C4)CO is Catechin 3',5-diglucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CC1=CC(=C(C=C1)C(=O)O)O is a monohydroxybenzoic acid consisting of salicylic acid having a methyl group at the 4-position. It derives from a salicylic acid.