mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C</smiles> is N-[[(3S,9R,10R)-16-(dimethylamino)-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-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C#CCCO</smiles> is a terminal acetylenic compound that is but-1-yne with one of the methyl hydrogens substituted by a hydroxy group. It is a terminal acetylenic compound and a member of butyn-1-ols.
The molecule <smiles>O[C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O</smiles> is an aminodisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-D-mannopyranosyl group. Its functional parent is N-acetyl-beta-D-glucosamine. Its functional parent is alpha-D-mannose. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>CC(=C)C(O)=O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by a methyl group. Its functional parent is acrylic acid. It is a conjugate acid of methacrylate. It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)N)O</smiles> is a cationic phosphosphingolipid consisting of sphingosine having a phosphocholine moiety attached to its primary hydroxyl group. It is a phosphosphingolipid, a quaternary ammonium ion and a member of phosphocholines. It derives from a sphingosine. It is a conjugate acid of a sphingosine-1-phosphocholine. It is a tautomer of a sphingosine-1-phosphocholine(1+).
The molecule <smiles>O(CCCCCCC)C(=O)C(OCCC)=O</smiles> is Oxalic acid, heptyl propyl ester. It is also related to or classified as dicarboxylic acid.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=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 (17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoyl-CoA.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC</smiles> is 4-fluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1[C@@H]2[C@H](C3=C(C=C(C=C3O2)O)[C@@H]4[C@H](OC5=C4C=C(C=C5)/C=C/C6=CC(=CC(=C6)O)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O</smiles> is a benzofuran-derived stilbenoid that is a homotrimer obtained by cyclotrimerisation of resveratrol. It is isolated from Dryobalanops oblongifolia. It has a role as a plant metabolite. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol.
The molecule <smiles>C(CCCCCCC)CCCCC=1C(=CC=CC1)S(O)(=O)=O</smiles> is A member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 2 of the phenyl ring is substituted by a dodecyl group. It has the role of animal metabolite. It is also related to or classified as dodecylbenzenesulfonic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCN\\1C2=CC=CC=C2C(/C1=C\\C=C\\C=C\\C=C\\C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C.[I-]</smiles> is an organic iodide salt. It has a role as a fluorochrome. It contains a diIC18(7)(1+). It derives from a C7-indocyanine.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@@H]2OP(O)(=O)OC[C@H]2O1</smiles> is 3',5'-cyclic dAMP. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as 3',5'-cyclic purine nucleotide.
The molecule <smiles>CC=CC1=CC(=C(C=C1)OS(=O)(=O)O)OC</smiles> is a phenylpropanoid that is isoeugenol in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate, a monomethoxybenzene and a phenylpropanoid. It derives from an isoeugenol. It is a conjugate acid of an isoeugenol sulfate(1-).
The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)F)[C@H](C)CO</smiles> is N-[[(4S,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O</smiles> is an N-acetylmannosamine having D-configuration. It has a role as a bacterial metabolite. It is a N-acyl-D-mannosamine, a N-acetyl-D-hexosamine and a N-acetylmannosamine.
The molecule <smiles>CN1[C@H](CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is a 5-methyltetrahydrofolate and a dicarboxylic acid dianion. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-methyltetrahydrofolic acid.
The molecule <smiles>C(=O)(O)[C@@H](N)CC(C)(C)O</smiles> is the L-enantiomer of 4-hydroxyleucine. It is also related to or classified as 4-hydroxyleucine . It is also related to or classified as L-leucine derivative.
The molecule <smiles>CCCCCCCCO</smiles> is an octanol carrying the hydroxy group at position 1. It has the role of antifungal agent. It has the role of fuel additive. It has the role of plant metabolite. It has the role of bacterial metabolite. It has the role of kairomone. It is also related to or classified as primary alcohol . It is also related to or classified as octanol.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1[C@H]([C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)OC(=O)C)C)C</smiles> is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a neuroprotective agent and a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an enoate ester, an organic heterotetracyclic compound and an oxacycle. It derives from a tiglic acid.
The molecule <smiles>C1=CC2=C(C=CN=C2C=C1Cl)NNC(=S)NC3=C(C=C(C=C3)Cl)Cl</smiles> is 1-[(7-chloro-4-quinolinyl)amino]-3-(2,4-dichlorophenyl)thiourea.  It is also related to or classified as organochlorine compound . It is also related to or classified as quinolines.
The molecule <smiles>CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)F)Cl)C#N)NC(=O)CCCCCN</smiles> is an analogue of pelitinib where the 4-(dimethylamino)but-2-enoyl group is replaced by 6-aminohexanoyl. It is an aminoquinoline, a monocarboxylic acid amide, a nitrile, an organofluorine compound and an organochlorine compound. It derives from a pelitinib.
The molecule <smiles>CC1(C)OB(OC1(C)C)B1OC(C)(C)C(C)(C)O1</smiles> is A 1,3,2-dioxaborolane that is 4,4,5,5-tetramethyl-1,3,2-dioxaborolane in which the boron hydrogen at position 2 is replaced by a 4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl group. It is a reagent used in organic synthesis to synthesise pinacol boronic esters. It has the role of EC 3.4.24.24 (gelatinase A) inhibitor. It is also related to or classified as 1,3,2-dioxaborolane.
The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)F)[C@@H](C)CO</smiles> is N-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)N)O</smiles> is a UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine(1-).
The molecule <smiles>C[N+](C)(C)[C@@H](CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(O)=O</smiles> is A quaternary ammonium ion consisting of L-histidine with a 3-(trimethylammonio)-3-carboxypropyl group at the 2-position of the the imidazole ring. It is a conjugate acid of diphthinate. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid with the hydroxy group of ethanol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
The molecule <smiles>CCC(=O)OP(O)(O)=O</smiles> is the phosphate ester of propanoic acid. It has the role of Escherichia coli metabolite. Its functional parent is propionic acid. It is a conjugate acid of propanoyl phosphate(2-). It is also related to or classified as acyl monophosphate .
The molecule <smiles>C/C(=C\\CC/C(=C/C(=O)OC)/C)/CC[C@@H](C(C)(C)O)O</smiles> is a sesquiterpenoid, a methyl ester, a tertiary alcohol, a secondary alcohol, a diol and an enoate ester.
The molecule <smiles>OC(=O)N(CC)CC</smiles> is Diethylcarbamic acid. Its functional parent is carbonic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]\\4([C@H]3CC/C4=C/C(=O)OC)C</smiles> is a steroid ester that is methyl (17E)-pregna-4,17-dien-21-oate substituted by oxo groups at positions 3 and 11. It is a 3-oxo-Delta(4) steroid, an 11-oxo steroid, a steroid ester and a methyl ester. It derives from a hydride of a pregnane.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2COS(=O)(=O)O)O)NC(C)=O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O</smiles> is beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp6S in which the anomeric configuration of the glucose residue is beta. It is also related to or classified as beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc6S .
The molecule <smiles>CN(C)CCC1=C2C(=C(C(=C1SC)OC)OC)SC3=C(C(=C(C(=C3SSC4=C(C(=C(C(=C4S2)OC)OC)SC)CCN(C)C)CCN(C)C)SC)OC)OC</smiles> is an organosulfur heterocyclic compound isolated from the ascidian Lissoclinum badium. It has been shown to exhibit cytotoxicity against human cancer cell lines. It has a role as an animal metabolite, a marine metabolite and an antineoplastic agent. It is an aromatic ether, an aryl sulfide, a tertiary amino compound, an organic heterotetracyclic compound and an organosulfur heterocyclic compound.
The molecule <smiles>[O-]C(CC[N+]([O-])=O)=O</smiles> is the conjugate base of 3-nitropropanoic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CN1CCN(CC1)CC(=C2C(=O)OC(=N2)C3=CC=CC=C3)N(C)C</smiles> is 4-[1-(dimethylamino)-2-(4-methyl-1-piperazinyl)ethylidene]-2-phenyl-5-oxazolone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)N(C1=CC=C(C=C1)F)C(=O)CS(=O)(=O)O</smiles> is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (4-fluorophenyl)(propan-2-yl)amino group at position 2. It is metabolite of the herbicide flufenacet. It has a role as a marine xenobiotic metabolite. It is a member of monofluorobenzenes, an organosulfonic acid and an aromatic amide.
The molecule <smiles>[H][C@]1(CC[C@@]2(C)CCC=C(C)[C@]2([H])C1)C(C)=C</smiles> is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic (2R,4aR,8aR)-configuration.. It has the role of plant metabolite. It is also related to or classified as octahydronaphthalenes, selinene.
The molecule <smiles>CC(C)(C)OC(=O)NC1=CC=CN(C1=O)[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(=O)NCC4=CC=CC=C4)O</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of (2S)-2-{3-[(tert-butoxycarbonyl)amino]-2-oxopyridin-1(2H)-yl}-3-cyclopropylpropanoic acid with the primary amino group of (2R,3S)-3-amino-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide. It is an inhibitor of SARS-CoV-2 main protease. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor, an antiviral agent and an anticoronaviral agent. It is a member of pyrrolidin-2-ones, a secondary carboxamide, a pyridone, a member of cyclopropanes and a tert-butyl ester.
The molecule <smiles>O=C(OC)[C@@H](NC(=O)CCCCCCC/C=C\CCCCCC)CC</smiles> is N-[(Z)-hexadec-9-enoyl]-2-aminobutyric acid methyl ester (C16:1-NABME). It is also related to or classified as N-acyl-amino acid.
The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)COC)[C@@H](C)CO</smiles> is N-[[(4S,5R)-8-(4-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>C(C(=O)O)F</smiles> is a haloacetic acid that is acetic acid in which one of the methyl hydrogens is substituted by fluorine. It has a role as an EC 4.2.1.3 (aconitate hydratase) inhibitor. It is an organofluorine compound and a haloacetic acid. It is a conjugate acid of a fluoroacetate.
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]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4C(=O)O)O[C@H]5[C@@H]([C@H](O[C@@H]([C@H]5O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)[C@H](CO)O)O[C@@H]8[C@@H](C[C@@](O[C@@H]8[C@@H](CO[C@@H]9[C@@H]([C@H]([C@H](CO9)N)O)O)O)(C(=O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)NC(=O)CN)O)O)[C@@H](CO)O)O)O)CO)O)O</smiles> is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 8 (O67) lipopolysaccharide (LPS) core region.
The molecule <smiles>CCC(=O)C(C)=O</smiles> is an alpha-diketone that is pentane substituted at the 2- and 3-positions by oxo groups. It has the role of flavouring agent. It is also related to or classified as methyl ketone, alpha-diketone.
The molecule <smiles>N[C@@H](Cc1ccc(O)c(O)c1)C([O-])=O</smiles> is A L-alpha-amino acid anion which is the conjugate base of L-dopa, obtained by deprotonation of the carboxy group: major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)COC)[C@@H](C)CO</smiles> is N-[[(4R,5R)-8-(4-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>O[N+]([O-])=CCC(=O)[O-]</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 3-aci-nitropropanoic acid. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@H]1CCC=C2[C@@]1(C[C@@H](CC2)C(=C)C)C</smiles> is a member of the classs of octahydronaphthalenes and a sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted by an isopropenyl group at position 3 and by methyl groups at positions 4a and 5 (the 3R,4aR,5S- diastereoisomer). It is a member of octahydronaphthalenes, a polycyclic olefin and a sesquiterpene. It is an enantiomer of a (+)-eremophilene.
The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3[C@H](O)[C@H](O[C@H](O)[C@@H]3O)CO</smiles> is A glucotriose consisting of one beta-D-glucopyranose and two alpha-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic linkages. It is also related to or classified as glucotriose.
The molecule <smiles>C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@H](CO)N=[N+]=[N-])O)O)C(=O)O</smiles> is the carbohydrate acid derivative that is the allyl glycoside of 7-azido-7-deoxy-7-epi-Kdo. It is a carbohydrate acid derivative, a glycoside and an azide. It derives from a 7-epi-Kdo. It is a conjugate acid of an (allyl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onate.
The molecule <smiles>N1=C(N=C(N=C1C(C)F)N)N[C@@]2([C@H](CC3=C2C=C(C=C3)C)C)[H]</smiles> is A diastereoisomeric mixture of the two fluoroethyl diastereoisomers of N-(2,6-dimethylindan-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine in which the indane moiety has 1R,2S configuration. A cellulose biosynthesis inhibitor, it is used as a pre-emergence herbicide for the control of annual grasses and broad-leaved weeds in citrus, grapes, fruit trees, Christmas tree farms, lawns and sports fields. The two diastereoisomers have very similar biological activity; commercial material is a 95:5 mixture of the (1R,2S,fluoroethyl-R) and (1R,2S,fluoroethyl-S) diastereoisomers. It has the role of herbicide. It has the role of cellulose synthesis inhibitor. It is also related to or classified as diastereoisomeric mixture.
The molecule <smiles>C(CC(=O)NCCS(=O)(=O)O)[C@@H](C(=O)[O-])[NH3+]</smiles> is a dipeptide zwitterion that is glutaurine in which a proton has been transferred from the carboxy group to the alpha-amino group. It has a role as an anticonvulsant, an anxiolytic drug and a hormone. It is a conjugate acid of a glutaurine(1-). It is a tautomer of a glutaurine.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6R,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]-2-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@H](N)(CCNC(=O)C)C(=O)O</smiles> is the N(4)-acetyl derivative of L-2,4-diaminobutyric acid. Its functional parent is L-2,4-diaminobutyric acid. It is also related to or classified as acetamides.
The molecule <smiles>C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a disaccharide consisting of beta-D-glucopyranose and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a D-xylopyranose and a beta-D-glucose.
The molecule <smiles>OC(CCC(O)=O)C=C(O)C(O)=O</smiles> is A heptenedioic acid having the C=C double bond at the 2,3-position and two hydroxy substituents at the 2- and 4-positions. It is a conjugate acid of 2,4-dihydroxyhept-2-enedioate. It is also related to or classified as heptenedioic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO)O</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as icosanoyl and docosanoyl respectively. It has a role as a human xenobiotic metabolite. It is a phosphatidylglycerol 42:0 and a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol). It derives from an icosanoic acid and a docosanoic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is N-[(3R,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-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]-4-(dimethylamino)butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@H](C2=O)NC(=O)[C@@H](NC1=O)CCCCN)O)[C@H](C)CC)C)CC3=CC(=C(C=C3)OC)Br)C(C)C)C</smiles> is a 19-membered cyclodepsipeptide isolated from Floridian marine cyanobacterium Lyngbya sp. It exhibits inhibitory activity towards the enzyme trypsin. It has a role as a metabolite, a serine protease inhibitor and an EC 3.4.21.4 (trypsin) inhibitor. It is a cyclodepsipeptide, an organobromine compound and a macrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC1=C(C(=CC=C1)OCC)C(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F</smiles> is a benzamide obtained by formal condensation of the carboxy group of 2-ethoxy-6-pentadecylbenzoic acid with one of the amino groups of 4-chloro-3-(trifluoromethyl)aniline. It has a role as a histone acetyltransferase activator. It is a member of benzamides, an aromatic ether, a member of monochlorobenzenes and an organofluorine compound.
The molecule <smiles>CC(CCC=C(C)C)[C@]12CC[C@@](C1C2)(C)O</smiles> is a sesquiterpenoid that is bicyclo[3.1.0]hexane substituted by a methyl and hydroxy group at position 3 and a 2-methylhept-2-en-6-yl group at position 4. It has a role as a plant metabolite. It is a sesquiterpenoid and a tertiary alcohol.
The molecule <smiles>C[N+](C)(C)[C@@H](CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(N)=O</smiles> is A  quaternary ammonium ion that is the derivative of L-histidine having a 4-amino-4-oxo-3-(trimethylammonio)butyl group at the 2-position of the imidazole ring. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O</smiles> is an amino nonasaccharide that is the linear pentasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl residue nearest the reducing end has the branched tetrasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man attached at position 6. It is an amino nonasaccharide, a glucosamine oligosaccharide and a (Hex)6,7(HexNAc)2.
The molecule <smiles>COP(OC)OC</smiles> is an organophosphorus compound that is phosphane in which the three hydrogens are replaced by methoxy groups. It is an alkylating agent used primarily in the synthesis of organophosphate compounds. It has the role of alkylating agent. It is also related to or classified as organophosphorus compound.
The molecule <smiles>CC(=CCCC(=O)CC(=O)O)C</smiles> is a monounsaturated oxo fatty acid comprising 3-oxooct-6-enoic acid having a methyl substituent at the 7-position. It is a 3-oxo monocarboxylic acid, a branched-chain fatty acid, an oxo fatty acid, a medium-chain fatty acid and a monounsaturated fatty acid.
The molecule <smiles>[32Si]</smiles> is the radioactive isotope of silicon with relative atomic mass 31.974148. The longest-lived silicon radionuclide with half-life of 172 years. It is also related to or classified as silicon atom .
The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=NC=CN=C4)[C@H](C)CO</smiles> is N-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide. It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.