mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCC/C=C\\CCC(=O)O</smiles> is a decenoic acid having a cis- double bond at position 4. It is a decenoic acid and an omega-6 fatty acid. It is a conjugate acid of a cis-obtusilate.
The molecule <smiles>CC/C=C\\C/C=C/C=C/1\\[C@H](C=CC1=O)C/C=C\\CCCC(=O)[O-]</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 15-deoxy-Delta(12,14)-prostaglandin J3. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15-deoxy-Delta(12,14)-prostaglandin J3.
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)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC[C@H]1[C@H](O1)C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is (14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at position 12S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a (12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoate.
The molecule <smiles>ClC1=C(Cl)C(O)=C(OC)C(=C1OC)Cl</smiles> is 2,3,5-trichloro-4,6-dimethoxy-phenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3</smiles> is N-[(4R,7R,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)[C@@H](CO)O)(C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O</smiles> is a branched twelve-membered oligosaccharide phosphate consisting of three galactose residues, two glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F470.
The molecule <smiles>CC(C1=CC=CC=C1)O</smiles> is an aromatic alcohol that is ethanol substituted by a phenyl group at position 1. It has a role as a mouse metabolite.
The molecule <smiles>COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)cc(OC)c1O</smiles> is A trans-2-enoyl-CoA that is the S-sinapoyl derivative of coenzyme A. Its functional parent is coenzyme A. It is a conjugate acid of sinapoyl-CoA(4-).  It is also related to or classified as trans-2-enoyl-CoA . It is also related to or classified as monounsaturated fatty acyl-CoA.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C</smiles> is N-[(4R,7R,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1C2=C(O[C@@]3(CC[C@@H]4[C@@]([C@H]3C2)(C(=O)C[C@@H](O)C4(C)C)C)C)O[C@@H](C1)C</smiles> is Talarolutin A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(CC[C@@H]1[C@@H](NC(=O)N1)CS)CCC(=O)O</smiles> is a member of the class of imidazolidinones that is dethiobiotin carrying a mercapto substituent at position 9. An intermediate in the biosynthesis of biotin. It has a role as an Escherichia coli metabolite. It is a monocarboxylic acid, a member of ureas, an imidazolidinone and a thiol. It derives from a (4R,5S)-dethiobiotin.
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[C@H]5[C@H]([C@H]([C@H]6[C@H](O5)COC(O6)(C)C(=O)[O-])O)O)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion that is the tetra-anion of 4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups and both of the carboxy groups; major species at pH 7.3. It is a conjugate base of a 4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol.
The molecule <smiles>CC(C)C[C@@H](C(=O)N1CCN(CC1)C(=O)[C@H](CO)NS(=O)(=O)C2=C(C=C(C=C2)Cl)Cl)NC(=O)C3=CC4=CC=CC=C4S3</smiles> is a tertiary carboxamide that is piperazine in which one of the amino groups has undergone condensation with the carboxy group of N-[(2,4-dichlorophenyl)sulfonyl]-L-serine, while the other has undergone condensation with the carboxy group of N-(1-benzothiophen-2-ylcarbonyl)-L-leucine. It is a cell-permeable, potent and selective agonist of the TRPV4 (transient receptor potential vanilloid 4) channel. It has a role as a TRPV4 agonist. It is a member of 1-benzothiophenes, a N-acylpiperazine, a sulfonamide, a dichlorobenzene, a tertiary carboxamide and an aromatic primary alcohol.
The molecule <smiles>ClC(Cl)C(Cl)=O</smiles> is the acyl chloride obtained by displacement of the hydroxy group of dichloroacetic acid by chloride. It has the role of hapten. Its functional parent is dichloroacetic acid. It is also related to or classified as acyl chloride.
The molecule <smiles>COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC</smiles> is a dimethoxyflavone that is kaempferol in which the hydroxy groups at position 3 and 4' have been replaced by methoxy groups. It is a component of bee glue and isolated from several plant species including Tanacetum microphyllum. It has a role as an anti-inflammatory agent, an antimycobacterial drug, an apoptosis inducer, an antineoplastic agent and a plant metabolite. It is a dihydroxyflavone and a dimethoxyflavone. It derives from a kaempferol.
The molecule <smiles>CCCCCCC\C=C/C(O)=O</smiles> is A 2-decenoic acid having its double bond in the cis configuration. It is also related to or classified as 2-decenoic acid .
The molecule <smiles>O=C(OC)C(=C(C)C)CCC(=O)O</smiles> is Pentanedioic acid 2-(1-methylethylidene)-1-methyl ester. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>COC1=CC=C(C=C1)CCCOC(C[N+]2=CNC=C2)C3=CC=C(C=C3)OC</smiles> is an organic cation obtained by protonation of the imidazole group of SKF-96365 free base. It is a conjugate acid of a SKF-96365. free base.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[(3R,9R,10R)-9-[[[cyclohexyl(oxo)methyl]-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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](C(O4)O)O)O)O)O)N</smiles> is a nucleotide-sugar having ADP as the nucleotide fragment and D-ribofuranos-5-yl as the sugar component. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from an ADP. It is a conjugate acid of an ADP-D-ribose(2-).
The molecule <smiles>CCCC(=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 N-[(4R,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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]([C@H](C(=O)N(CCC[C@@H](C(=O)O)NC(=O)[C@@H](CCCN(C=O)[O-])N)[O-])NC(=O)[C@@H](CCCN(C=O)[O-])N)O</smiles> is a hydroxamic acid anion obtained by deprotonation of the three hydroxamic acid groups of coelichelin. It has a role as a siderophore and a bacterial metabolite. It is a conjugate base of a coelichelin.
The molecule <smiles>[H+].Cc1cc2cc3cc(C)c(N)cc3nc2cc1N</smiles> is the monoprotonated form of 2,7-dimethylacridine-3,6-diamine. It has the role of fluorochrome. It is also related to or classified as aminoacridines, acridinium ion.
The molecule <smiles>O=C(OC[C@H]1O[C@@H](OC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/CC(O)(C)C)\C)\C)\C)/C)/C)/C)(C)C)[C@H](O)[C@H]([C@@H]1O)O)CCCCCCCCCCCCC</smiles> is I' -(6"-0-myristyl-p-glucopyanosyloxy) -3,4,3', 4' -tetradehydro1,2,1',2'-tetrahydro-l-hydroxy-yl,yl-carotene. It is also related to or classified as xanthophyll .
The molecule <smiles>NC(=N)N1CCc2ccccc2C1</smiles> is debrisoquin. It has the role of antihypertensive agent. It has the role of adrenergic agent. It has the role of sympatholytic agent. It has the role of human metabolite.  It is also related to or classified as carboxamidine . It is also related to or classified as isoquinolines.
The molecule <smiles>CC1=CN(C2=CC(=C3C(=C12)C=C(N3)C(=O)N4CCC5=C6C=C(NC6=C(C(=C54)O)OC)C(=O)SC)O)C(=O)C7=CC8=CC(=C(C=C8N7)OC)O</smiles> is a member of the class of pyrroloindoles that is an intermediate in the biosynthesis of yatakemycin by Streptomyces sp. TP-A0356. It has a role as a bacterial metabolite. It is an aromatic amide, an aromatic ether, a member of hydroxyindoles, a polyphenol, a pyrroloindole and a thioester.
The molecule <smiles>O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1</smiles> is Dicyclohexyl phthalate.  It is also related to or classified as diester . It is also related to or classified as phthalate ester.
The molecule <smiles>C1=CC(=C2C=CNC2=C1)C=O</smiles> is a heteroarenecarbaldehyde that is indole in which the hydrogen at position 4 has been replaced by a formyl group. It has a role as an algal metabolite. It is a member of indoles and a heteroarenecarbaldehyde.
The molecule <smiles>[Na+].[Na+].[Na+].[Na+].[Na+].CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O</smiles> is colistin A in which each of the primary amino groups is converted into the corresponding aminomethanesulfonic acid sodium salt, commonly by treatment with formaldehyde followed by sodium bisulfite. Its functional parent is colistin A. It is also related to or classified as peptide antibiotic, organic sodium salt, polymyxin.
The molecule <smiles>C([C@H](CC(C)C)NC([C@@H](NC(=O)[C@@H](NC(=O)C1=NOC(=C1)C)C)C(C)C)=O)(=O)N[C@H](/C=C/C(OCC2=CC=CC=C2)=O)C[C@H]3C(NCC3)=O</smiles> is A tripeptide resulting from the formal condensation of the carboxy group of N-[(5-methyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valine with the amino group of benzyl (2E,4S)-4-(L-leucylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate. It is an inhibitor of the main protease of SARS-CoV-2. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor. It has the role of anticoronaviral agent. It has the role of antiviral agent. It is also related to or classified as tripeptide . It is also related to or classified as isoxazoles . It is also related to or classified as pyrrolidin-2-ones . It is also related to or classified as benzyl ester.
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)C</smiles> is 4-(dimethylamino)-N-[(3R,9R,10S)-9-[(dimethylamino)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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C</smiles> is A pentacyclic triterpenoid that is perhydropicene which is substituted by an oxo group at position 3 and by methyl groups at the 4, 4a, 6b, 8a, 11, 11, 12b, and 14a-positions (the 4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS-enantiomer). It is the major triterpenoid constituent of cork. It has the role of anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of plant metabolite. It is also related to or classified as pentacyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>O1C2=C(C(=[N+]([O-])C=3C2=CC=CC3)C)C=C[C@@]1(CC/C=C(/CCC=C(C)C)\C)C</smiles> is Aurachin L. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4S,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOCN(C(=O)CCl)c1c(C)cccc1CC</smiles> is A monocarboxylic acid amide that is N-phenylacetamide carrying an ethyl and a methyl group at positions 2 and 6 respectively on the benzene ring while one of the methyl hydrogens as well as the hydrogen attached to the nitrogen atom have been replaced by a chloro and an ethoxymethyl group respectively. It has the role of herbicide. It has the role of xenobiotic. It has the role of environmental contaminant. Its functional parent is N-phenylacetamide. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as organochlorine compound . It is also related to or classified as aromatic amide.
The molecule <smiles>CC[C@@H](C)C(=O)C(=O)N[C@H]1CC2=CC(=C(C=C2)O)C3=C4C(=CC=C3)[C@]([C@@H]([C@H](NC(=O)[C@@H](NC1=O)CC(=O)N)C(=O)N/C=C\\C)O)(C(=O)N4)O</smiles> is a 17-membered macrocyclic lactam that incorporates a phenol and a substituted indole moiety. A stereoisomer of TMC-95A, it has a [(3R)-3-methyl-2-oxopentanoyl]amino group at position 18. It acts as a proteasome inhibitor and is isolated from Apiospora montagnei Sacc. TC 1093, isolated from a soil sample. It has a role as an antimicrobial agent, an antineoplastic agent, a proteasome inhibitor and a fungal metabolite. It is a member of indoles, a lactam, a macrocycle, a member of phenols, a secondary alcohol and a tertiary alcohol.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(CC(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of 3-hydroxyicosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a 3-hydroxy fatty acid anion and a hydroxy fatty acid anion 20:0. It derives from an icosanoate. It is a conjugate base of a 3-hydroxyicosanoic acid.
The molecule <smiles>CCCCCCCC[N+](C)(C)C</smiles> is A quarternary ammonium cation having one octyl and three methyl substituents around the central nitrogen. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>Nc1c(O)cccc1C([O-])=O</smiles> is A hydroxybenzoate that is the conjugate base of 3-hydroxyanthranilic acid. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is anthranilate. It is also related to or classified as aminobenzoate, hydroxybenzoate, aromatic amino-acid anion.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> is N-[(4S,7R,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]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1[C@@H]([C@@H](CCCC(=O)OC)CC1)CCCCC</smiles> is (1S,2R)-3-oxo-2-pentylcyclopentane-1-butyric acid methyl ester. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>[Br-].CCCCCCCC[N+](C)(C)C</smiles> is A quarternary ammonium salt whose basic unit comprises an octyltrimethylammonium cation and a bromide anion. It is also related to or classified as bromide salt, quaternary ammonium salt.
The molecule <smiles>O.O.O.O.O.O.O.[O-][Mo](=O)(=O)[O-].[Na+].[Na+]</smiles> is a hydrate that is the heptahydrate form of sodium molybdate. It has a role as a poison. It is a hydrate, an inorganic sodium salt and a molybdate. It contains a sodium molybdate (anhydrous).
The molecule <smiles>COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC)OC</smiles> is a trimethoxyflavone that is the 5,6,7-trimethyl ether derivative of baicalein. It has been isolated from the plant Callicarpa japonica and has been shown to exhibit antiviral activity. It has a role as a plant metabolite and an anti-HSV-1 agent. It derives from a baicalein.
The molecule <smiles>O=C1C2=C([C@]3(CC[C@H]([C@H]([C@@H]3C1)C)O)C)CC[C@]4([C@H]2CC[C@]4(O)[C@H](O)C)C</smiles> is (3R,4S,5S,17R,20R)-3,17,20-trihydroxy-4-methylpregn-8-en-7-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)[O-])[NH3+])CO)O)O</smiles> is zwitterionic form of N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine.
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)N</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the C-terminal carboxy group of L-glutamyl-L-glutamic acid with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
The molecule <smiles>CCCCCCCCCCCCN=C(N)N.CC(=O)O</smiles> is an acetate salt resulting from the reaction of equimolar amounts of 1-dodecylguanidine and acetic acid. It is used as a fungicide to control black spot and foliar diseases on apples, pears, peaches, nectarines and strawberries. It has a role as an antibacterial agent and an antifungal agrochemical. It is an acetate salt and an aliphatic nitrogen antifungal agent. It contains a 1-dodecylguanidine(1+).
The molecule <smiles>CCOS(=O)(=O)OCC</smiles> is the diethyl ester of sulfuric acid. It has the role of alkylating agent. It has the role of mutagen. It has the role of carcinogenic agent. It has the role of apoptosis inducer. It is also related to or classified as alkyl sulfate.
The molecule <smiles>[C@H](NC([C@H](CC(O)=O)N)=O)(CCCNC(N)=N)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N1[C@@H](CCC1)C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H](CC3=CNC=N3)C(O)=O)=O)=O)=O)CC4=CN=CN4)=O)[C@H](CC)C)=O)CC=5C=CC(=CC5)O)=O)C(C)C)=O</smiles> is A nine amino acid peptide which is formed when angiotensin converting enzyme 2 (ACE2) hydrolyzes the carboxy terminal leucine from angiotensin I. It is a anti-cardiac hypertrophy agent. It has the role of antihypertensive agent. It has the role of cardioprotective agent. It has the role of human metabolite. It has the role of rat metabolite. It is also related to or classified as angiotensin.
The molecule <smiles>CC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O</smiles> is an acyclic desferrioxamine that is the N-acetyl derivative of desferrioxamine B. It is also related to or classified as acyclic desferrioxamine.
The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@@H]1CC3=CC=CC=C3)CCC2</smiles> is Cyclo(D)-Pro-(D)-Phe. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCC(=O)[O-]</smiles> is an EpETE(1-) that is the conjugate base of (5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a (5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCCC)O)C(=O)[O-]</smiles> is a C80 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid.
The molecule <smiles>CC(C)C(O)CCC(C)CC(O)=O</smiles> is A hydroxy fatty acid that consists of caprylic acid bearing two additional methyl substituents at positions 3 and 7 as well as a hydroxy substituent at position 6. Its functional parent is octanoic acid. It is a conjugate acid of 6-hydroxy-3,7-dimethyloctanoate. It is also related to or classified as hydroxy fatty acid.
The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)OC[C@@H]1C)C)OC)C</smiles> is 3-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1C2=C(C(O)=CC(=C2)OC)[C@@H](O)[C@@]34[C@@]1(OC(=CC3=O)C)O4</smiles> is Epoxyroubetaoedione. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C)C(C(C(=O)OC)O)C(=O)[O-]</smiles> is the conjugate base of a succinic acid monoester having an isopropyl substituent at the 2-position and a hydroxy substituent at the 3-position. It has a role as a Saccharomyces cerevisiae metabolite. It is a monocarboxylic acid anion and a carboxylic ester. It derives from a succinic acid. It is a conjugate base of a 3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoic acid.
The molecule <smiles>C(C=O)F</smiles> is an aldehyde that is acetaldehyde in which one of the hydrogens of the methyl group is replaced by fluorine. It has a role as a cardiotoxic agent. It is an organofluorine compound and an aldehyde. It derives from an acetaldehyde.
The molecule <smiles>CCc1cccc(O)c1O</smiles> is the simplest member of the class of  3-ethylcatechols that is catechol bearing an ethyl substituent at position 3. It is also related to or classified as 3-ethylcatechols.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 4-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. 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)O[C@H]([C@@H](C[C@H]3C[C@@H](OC)[C@H](OC(=O)C(CO)(CO)C)CC3)C)CC(=O)[C@@H](C=C([C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@@H](C=CC=CC=C([C@H](C[C@H]4O[C@](C1=O)(O)[C@@H](CC4)C)OC)C)C)C)CC)CCCC2</smiles> is Homotemsirolimus C. It is also related to or classified as lactam . It is also related to or classified as macrolide .