mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)(Oc1ccc(Cl)cc1)C(O)=O</smiles> is A monocarboxylic acid that is isobutyric acid substituted at position 2 by a p-chlorophenoxy group. It is a metabolite of the drug clofibrate. It has the role of herbicide. It has the role of antineoplastic agent. It has the role of antilipemic drug. It has the role of anticholesteremic drug. It has the role of PPARalpha agonist. It has the role of marine xenobiotic metabolite. Its functional parent is isobutyric acid. It is also related to or classified as monocarboxylic acid, aromatic ether, monochlorobenzenes.
The molecule <smiles>C1=CC(=CC=C1CC(=O)C(=O)O)O</smiles> is an oxo carboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has a role as a human metabolite. It is an oxo carboxylic acid and a member of phenols. It derives from a pyruvic acid. It is a conjugate acid of a 3-(4-hydroxyphenyl)pyruvate.
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[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O</smiles> is a trisaccharide that is D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been converted into the corresponding alpha-D-galactopyranosyl derivative. It derives from a melibiose.
The molecule <smiles>COc1cc(cc(OC)c1O)C(C)=O</smiles> is A member of the class of  acetophenones that is 1-phenylethanone substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of peripheral nervous system drug. It has the role of anti-asthmatic drug. It has the role of plant metabolite.  It is also related to or classified as phenols . It is also related to or classified as acetophenones, dimethoxybenzene.
The molecule <smiles>CCCCCCC(C)CCCCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 13-methyl-2-oxononadecyl group.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O</smiles> is a branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosaminyl residues all linked in sequence (1->4), to the mannosyl residue of which are connected branches consisting of N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl via (1->3) and (1->6) linkages respectively. It is an amino sugar, an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>O=C1O[C@H]([C@@H](NC(=O)[C@@H](O)[C@@H](O)CNC(=O)C)CC(C)C)CC=2C1=C(O)C=CC2</smiles> is Bacillcoumacin B. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4Cl)CC(=O)NCC(F)(F)F</smiles> is N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-chlorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC/C=C\\C[C@H]1/C(=C/C=C\\CCCCCCCC(=O)O)/O1</smiles> is an octadecanoid that is (9Z,11Z,15Z)-octadecatrienoic acid having an epoxy group located across positions 12 and 13. It is an octadecanoid, a long-chain fatty acid, a polyunsaturated fatty acid and an epoxy fatty acid. It is a conjugate acid of a (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoate.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl phospho oligosaccharide that is a tetrasaccharide consisting of one glucuronic acid, one mannose and two glucose residues linked via a diphospho group to undecaprenol. It is a conjugate acid of a beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(3-).
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C)C</smiles> is 1-[(4S,7S,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]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(O)CCC(CC(O)=O)C(C)=C</smiles> is A branched-chain hydroxy fatty acid consisting of heptanoic acid with an isopropenyl group at the 3-position and the hydroxy group at the 6-position. It is a conjugate acid of 6-hydroxy-3-isopropenylheptanoate.   It is also related to or classified as medium-chain fatty acid . It is also related to or classified as hydroxy fatty acid, branched-chain fatty acid.
The molecule <smiles>ClCC[C@H]1C(=O)N[C@@]2([C@]1(OC2=O)CC)[C@@H](O)[C@@H]3C=CCCC3</smiles> is Salinosporamide I. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2C#N)C(=O)C3=CC=CC=C3F)CO</smiles> is (2S,3S,4R)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[F]</smiles> is fluorine atom. It has the role of micronutrient. It is also related to or classified as halogen .
The molecule <smiles>CC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a iridoid monoterpenoid glycoside isolated from Galium verum. It has a role as a metabolite. It is an iridoid monoterpenoid, a beta-D-glucoside, a monosaccharide derivative, an acetate ester and a gamma-lactone.
The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is a steviol glycoside that is steviol in which both the carboxy group and the tertiary allylic hydroxy group have been converted to their corresponding beta-D-glucosides. A precious bioactive natural sweetener which mainly exists the in Chinese sweet tea plant, Rubus suavissimus. It has a role as a sweetening agent and a plant metabolite. It is a beta-D-glucoside, a tetracyclic diterpenoid, a bridged compound and a steviol glycoside. It derives from a steviol.
The molecule <smiles>C1COCCN1C(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F</smiles> is 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>O=C1C=2C(OC(=C1)C)=C(C3=C4OC(=CC(=C4C(O)=C5C3=CC(=O)C=C5OC)O)C)C6=CC(OC)=CC(=C6C2O)OC</smiles> is 8'-O-demethylnigerone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3CCOCC3)C)OC)C</smiles> is 1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-[4-oxanyl(oxo)methyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3</smiles> is a dithioloquinoxaline that results from the formal condensation of 6-methylquinoxaline-2,3-dithiol with phosgene. It has been used as a fungicide and acaricide for the control of mites and powdery mildew on citrus, vegetables, and walnuts, but is not approved for use in the EU. It has a role as an agrochemical. It is a quinoxaline acaricide, a quinoxaline antifungal agent and a dithioloquinoxaline.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (9Z,12Z,15Z,18Z)-tetracosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion, a polyunsaturated fatty acid anion and a tetracosatetraenoate. It is a conjugate base of a (9Z,12Z,15Z,18Z)-tetracosatetraenoic acid.
The molecule <smiles>CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C\C=C/[C@@H](CCC(=O)OC)OC(C)=O</smiles> is clavulone IV. It is also related to or classified as methyl ester .  It is also related to or classified as acetate ester . It is also related to or classified as clavulone.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)c3ccc(=O)oc3)[C@@]1(C)CC[C@H](O)C2</smiles> is A 14beta-hydroxy steroid that is bufan-20,22-dienolide having hydroxy substituents at the 5beta- and 14beta-positions. It has been isolated from the skin of the toad Bufo bufo. It has the role of antineoplastic agent. It has the role of cardiotonic drug. It has the role of anti-inflammatory agent. It has the role of animal metabolite. Its functional parent is bufanolide. It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 14beta-hydroxy steroid.
The molecule <smiles>C/C=C/C1=CC2=C(C=C1)OC(=C2)C3=C(C=C(C=C3)O)O</smiles> is a member of the class of benzofurans that is 1-benzofuran substituted by a 2,4-dihydroxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans and a member of resorcinols.
The molecule <smiles>[H]C(=O)c1cccc(C)c1O</smiles> is A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen ortho- to the hydroxy group is substituted by a methyl group. Its functional parent is salicylaldehyde.  It is also related to or classified as phenols . It is also related to or classified as benzaldehydes.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is 1-[(5S,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O</smiles> is a 1D-myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 3, 4 and 6 and the two diphospho groups at positions 1 and 5. It derives from a myo-inositol.
The molecule <smiles>CCCN(C(=O)C(NC(=O)C1=CC=CC=C1)CCC(=O)OCCCN2CCN(CC2)CCOC(=O)CC3=C(N(C4=C3C=C(C=C4)OC)C(=O)C5=CC=C(C=C5)Cl)C)CCC.C(=C\\C(=O)O)\\C(=O)O.C(=C\\C(=O)O)\\C(=O)O</smiles> is a maleate salt obtained by combining proglumetacin with two molar equivalents of maleic acid. Used to control pain and inflammation associated with musculoskeletal and joint disorders. Following oral adminitration, it is metabolied to indometacin and proglumide, a drug with antisecretory effects that helps prevent injury to the stomach lining. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a lipoxygenase inhibitor. It contains a proglumetacin.
The molecule <smiles>CC(O)CCC(CC([O-])=O)C(C)=C</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 6-hydroxy-3-isopropenylheptanoic acid, arising from deprotonation of the carboxy group. Product of the hydrolysis of 4-isopropenyl-7-methyloxepan-2-one. It is also related to or classified as branched-chain fatty acid anion, hydroxy fatty acid anion.
The molecule <smiles>CCC(C(O)C(O)=O)C(O)=O</smiles> is the 2-hydroxy-3-ethyl derivative of succinic acid. Its functional parent is succinic acid. It is a conjugate acid of 3-ethylmalate(2-). It is also related to or classified as 2-hydroxydicarboxylic acid.
The molecule <smiles>COc1cccc(C([O-])=O)c1N</smiles> is an aminobenzoate that results from the removal of a proton from the carboxylic acid group of 3-methoxyanthranilic acid. It has the role of mammalian metabolite. Its functional parent is anthranilate. It is also related to or classified as aminobenzoate.
The molecule <smiles>CC1=C2CC(=O)OC(C2=CC[C@]3([C@H]1C[C@@]4(C(=C)[C@]3(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)C)(C)C</smiles> is a meroterpenoid found in Penicillium rubrum. It has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibitor, an antineoplastic agent and a Penicillium metabolite. It is a cyclic terpene ketone, a meroterpenoid, an organic heterotetracyclic compound, a terpene lactone, a tertiary alcohol, a methyl ester, a beta-diketone and a tertiary alpha-hydroxy ketone.
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]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)NC(=O)C)CO)O)O)O)O)O</smiles> is a polyprenyl phospho oligosaccharide that consists of an alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-).
The molecule <smiles>Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl</smiles> is A polychlorobiphenyl that is biphenyl in which all of the hydrogens are replaced by chlorines. It is also related to or classified as polychlorobiphenyl, pentachlorobenzenes.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(=O)O</smiles> is an indole-3-carboxylic acid carrying a carboxy group at position 3. It has a role as a human metabolite and a bacterial metabolite. It is a conjugate acid of an indole-3-carboxylate.
The molecule <smiles>O=C1OC2=C3C(C(=O)C(=CC3=C1C4=CC=C(O)C=C4)C5OC(C(O)C(C5)OC6OC(C(OC7OC(C(=O)CC7)C)CC6)C)C)=C(O)C8=C2[C@@]9(O)C(=O)C[C@@](OC%10OC(C(OC%11OC(C(=O)CC%11)C)CC%10)C)(C)C[C@@]9(O)C=C8</smiles> is Grincamycin F. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C</smiles> is LSM-12116. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC\\1=C(/C(=C/C2=C(C(=C(N2)C(=O)C3=C(C(=C(N3)C=O)C)C=C)C)CCC(=O)O)/N/C1=C\\C4=NC(=O)C(=C4C)C=C)CCC(=O)O</smiles> is a linear tetrapyrrole obtained by the enzymic degradation of heme by Mycobacterium tuberculosis enzyme MhuD. It is a linear tetrapyrrole, a dicarboxylic acid, an arenecarbaldehyde and an aromatic ketone. It is a conjugate acid of a mycobilin a(2-).
The molecule <smiles>NC(=N)NCCC(O)=O</smiles> is A guanidine compound bearing an N-(2-carboxyethyl) substituent. It is a creatine analogue that has been found to decreases plasma glucose levels. It has the role of hypoglycemic agent. Its functional parent is propionic acid. It is also related to or classified as guanidines.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(=O)O)COP(=O)(O)O)O</smiles> is a nucleoside monophosphate analogue that is 2'-deoxyuridine-5'-monophosphate in which the hydrogen at position 5 on the uracil ring is replaced by a carboxy group. It has a role as a Mycoplasma genitalium metabolite. It is a nucleoside monophosphate analogue, an aromatic carboxylic acid and a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate. It derives from a dUMP.
The molecule <smiles>CCCN(CCC)C1=NC(=NC2=CC=CC=C21)N3CCCC3</smiles> is A member of the class of quinazolines that is quinazoline which is substituted by a pyrrolidin-1-yl group and a dipropylnitrilo group at positions 2 and 4, respectively. It is also related to or classified as pyrrolidines, quinazolines, tertiary amino compound.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1C(=O)N(C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-12110. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1C=2C(=C(O)C3=C(OC)C=C(C=C3C2)OC)CO[C@H]1C</smiles> is (3S)-10-hydroxy-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromen-4-one. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC</smiles> is a benzamide obtained by formal condensation of the carboxy group of 2,6-dimethoxybenzoic acid and the amino group of 3-(3-methylpentan-3-yl)-1,2-oxazol-5-amine. It has a role as a herbicide and a cellulose synthesis inhibitor. It is a member of isoxazoles and a member of benzamides.
The molecule <smiles>CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4C5=CC(CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C(=O)O)(C)C)C</smiles> is a pentacyclic triterpenoid that is olean-18-ene substituted by an acetyloxy group at position 3 and a carboxy group at position 28. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a monocarboxylic acid and an acetate ester. It derives from a hydride of an oleanane.
The molecule <smiles>CC1\C=C\C=C(C)/C(=O)NC2=CC(=O)c3c4C(=O)C(C)(Oc4c(C)c(O)c3C2=O)O\C=C\C(O)C(C)C(O)C(C)C(O)C(C)C1O</smiles> is Demethyl-desacetyl-rifamycin S. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1C)C[C@H](C2)O</smiles> is Cyclo-(L-Ala-trans-4-hydroxy-L-Pro). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3</smiles> is N-[(5R,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-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 <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-alpha-D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It is a member of acetamides, an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)N</smiles> is a primary fatty amide resulting from the formal condensation of the carboxy group of erucic acid with ammonia. It is commonly used as a slip additive in the plastic manufacturing industry. It has a role as a human metabolite, a rat metabolite, a mammalian metabolite, a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It derives from an erucic acid.
The molecule <smiles>C[C@@H]1CN([C@H](CN1C(=O)C2=C(C=C3C(=C2)C(=CN3C)C(=O)C(=O)N(C)C)Cl)C)CC4=CC=C(C=C4)F</smiles> is an indolecarboxamide obtained by formal condensation of the carboxy group of 6-chloro-3-[(dimethylamino)(oxo)acetyl]-1-methylindole-5-carboxylic acid with the secondary amino group of (2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine. It is a potent inhibitor of MAPK and exhibits anti-cancer properties. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a N-acylpiperazine, a N-alkylpiperazine, an aromatic amide, a member of monofluorobenzenes, a chloroindole, an indolecarboxamide, a dicarboxylic acid diamide and an aromatic ketone.
The molecule <smiles>C[C@H]1\C=C\C=C(C)/C(=O)Nc2cc(O)c3c4C(=O)C(C)(Oc4c(C)c(O)c3c2O)O\C=C\[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O</smiles> is Demethyl-desacetyl-rifamycin SV. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@@H]1(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@H]3NC(=O)CC3)=O)CC(C)C)=O)=O)CCC(O)=O)=O)CC(N)=O)=O)CCCCN)=O)CCC1)C(N[C@H](C(N[C@H](C(N4[C@H](C(N[C@@H](CC=5C=CC(=CC5)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O)=O)CCC4)=O)CCCNC(N)=N)=O)CCCNC(N)=N)=O</smiles> is A 13 amino acid peptide hormone which is found in the central nervous system and the gastrointestinal tract. It behaves as a neurotransmitter in the brain, as a hormone in the gut, and also as a neuromodulator. It is implicated in the pathophysiology of several CNS disorders (including schizophrenia, Parkinson's disease, drug abuse, pain, cancer, inflammation, eating disorders and central control of blood pressure) due to its association with a wide variety of neurotransmitter systems such as dopaminergic, sertonergic, glutamatergic, GABAergic, and cholinergic systems. It has the role of neurotransmitter. It has the role of mitogen. It has the role of vulnerary. It has the role of human metabolite. It is also related to or classified as peptide hormone.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 12-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-[(9Z)-octadecenoyloxy]octadecanoic acid.
The molecule <smiles>COc1cc(ccc1O)C(O)C(O)=O</smiles> is an aromatic ether that is the 3-O-methyl ether of 3,4-dihydroxymandelic acid. It has the role of human metabolite. Its functional parent is mandelic acid. It is a conjugate acid of vanillylmandelate. It is also related to or classified as phenols . It is also related to or classified as aromatic ether, 2-hydroxy monocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is pentadecanoic acid substituted by a hydroxy group at position 2. It has a role as a fungal metabolite. It derives from a pentadecanoic acid.
The molecule <smiles>CC1=C(C(=O)C(=C(C1=O)C)CCCCC#CCCCC#CCO)C</smiles> is a member of the class of benzoquinones that is p-benzoquinone in which the hydrogens are substituted by three methyl groups and a 12-hydroxydodeca-5,10-diyn-1-yl group. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a primary alcohol, an acetylenic compound and a member of 1,4-benzoquinones.