mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC</smiles> is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by butyric acid. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, a protective agent, an apoptosis inducer, a prodrug and an antineoplastic agent. It is a triglyceride and a butyrate ester. It derives from a butyric acid.
The molecule <smiles>CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6</smiles> is N-[(2R,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)NNC(=O)C2=CC=CC=N2)[N+](=O)[O-]</smiles> is N'-[(2-nitrophenyl)-oxomethyl]-2-pyridinecarbohydrazide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O</smiles> is an epoxycarotenol that is found in brown seaweed and which exhibits anti-cancer, anti-diabetic, anti-oxidative and neuroprotective properties. It has a role as an algal metabolite, a CFTR potentiator, a food antioxidant, a neuroprotective agent, a hypoglycemic agent, an apoptosis inhibitor, a hepatoprotective agent, a marine metabolite and a plant metabolite. It is an epoxycarotenol, an acetate ester, a secondary alcohol, a tertiary alcohol and a member of allenes.
The molecule <smiles>CC(C)CCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)[NH3+])O</smiles> is an organic cation that is the conjugate acid of 15-methylhexadecasphing-4-enine-1-phosphocholine, obtained by protonation of the primary amino function; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 15-methylhexadecasphing-4-enine-1-phosphocholine.
The molecule <smiles>C/C/1=C\\CC(/C=C/C(=O)/C(=C/C(C1)O)/C)(C)C</smiles> is a sesquiterpenoid that is zerumbone substituted by a hydroxy group at position 5. Isolated from the rhizomes Zingiber zerumbet, it has been found to inhibit lipopolysaccharide-induced nitric oxide production. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a cyclic ketone, a sesquiterpenoid and a secondary alcohol. It derives from a zerumbone. It derives from a hydride of a humulane.
The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)OC[C@H]1C)C)OC)C</smiles> is 2-fluoro-N-[(5S,6R,9R)-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>CCCCCCC(CCCC)COS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of 2-butyloctyl hydrogen sulfate, obtained by deprotonation of the sulfate group. Major microspecies at pH 7.3. It is a conjugate base of a 2-butyloctyl hydrogen sulfate.
The molecule <smiles>CN(C)C(CSS(=O)(=O)[O-])CSS(=O)(=O)[O-]</smiles> is a doubly-charged S-alkyl thiosulfate anion obtained by deprotonation of both thiosulfate OH grous of thiosultap. It is a conjugate base of a thiosultap(1-).
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N</smiles> is a nucleoside triphosphate analogue that is GTP in which the oxygen atom bridging the beta- to the gamma- phosphate is replaced by a nitrogen atom A non-hydrolyzable analog of GTP, it binds tightly to G-protein in the presence of Mg(2+). It is a conjugate acid of a guanosine 5'-[beta,gamma-imido]triphosphate(4-).
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 1-cyclohexyl-3-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O</smiles> is a triterpenoid saponin with 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a pentacyclic triterpenoid, a triterpenoid saponin and a carboxylic ester. It derives from a hydride of an oleanane.
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)CCC3=CC=CC=C3)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-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>CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC(=C4O)O[C@H]5[C@@H](OC6=C5C7=C(C(=C6)O)C(=O)C8=C(O7)C(=CC=C8)O)C(C)(C)O)O)C</smiles> is a member of the class of pyranoxanthones isolated from Hypericum japonicum. It has been found to exhibit inhibitory activity against platelet-activating factor (PAF)-induced hypertension. It has a role as a plant metabolite. It is a member of pyranoxanthones and a polyphenol.
The molecule <smiles>C1=CC(=C(C(=C1)O)N)C(=O)O</smiles> is an aminobenzoic acid that is benzoic acid substituted at C-2 by an amine group and at C-3 by a hydroxy group. It is an intermediate in the metabolism of the amino acid tryptophan. It has a role as a human metabolite and a mouse metabolite. It is an aminobenzoic acid and a monohydroxybenzoic acid. It derives from an anthranilic acid. It is a conjugate acid of a 3-hydroxyanthranilate. It is a tautomer of a 2,3-dihydro-3-oxoanthranilic acid.
The molecule <smiles>CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl</smiles> is procaine in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine. It is used as its monohydrochloride salt as a local anaesthetic, particularly for oral surgery. It has the advantage over lidocaine of constricting blood vessels, so reducing bleeding. It has a role as a local anaesthetic, a peripheral nervous system drug and a central nervous system depressant. It is a benzoate ester and a member of monochlorobenzenes. It derives from a 2-diethylaminoethanol and a 4-amino-2-chlorobenzoic acid.
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-])O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@@H](CO)O)O)O)O)O)O)N</smiles> is dianion of ADP-D-glycero-beta-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate. It is a conjugate base of an ADP-D-glycero-beta-D-manno-heptose.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(2,5-difluorophenyl)-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)NCCC(=O)O</smiles> is the N-acetyl derivative of beta-alanine. It is a N-acetyl-amino acid and a beta-alanine derivative. It is a conjugate acid of a N-acetyl-beta-alaninate.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a 3-oxo-5beta-steroid that is 5beta-cholestane substituted by an oxo group at position 3. It has a role as a human metabolite. It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC</smiles> is an aminopyrimidine in which the pyrimidine ring carries amino substituents at C-2 and C-4 and a 3,4-dimethoxybenzyl group at C-5. A folic acid antagonist, it is used as a synergist with sulfonamides against the parasitic Eimeria species. It has a role as an antiparasitic agent and a drug allergen.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,10S)-9-[(dimethylamino)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-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=NC=C(N1C)[N+](=O)[O-]</smiles> is a C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by methyl groups. An antiprotozoal drug, it has been banned by both the Government of Canada and the European Union as a livestock feed additive owing to suspicions of it being carcinogenic. It has a role as an antiprotozoal drug and an antiparasitic agent. It is a C-nitro compound and a member of imidazoles.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N</smiles> is a guanosine 5'-phosphate and a purine ribonucleoside 5'-triphosphate. It has a role as an Escherichia coli metabolite, a mouse metabolite and an uncoupling protein inhibitor. It is a conjugate acid of a GTP(3-).
The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-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>C1=CC=C(C=C1)C2=CC(=NC=N2)I</smiles> is a member of the class of pyrimidines carrying iodo and phenyl substituents at positions 4 and 6 respectively. It has a role as a macrophage migration inhibitory factor inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyrimidines, a biaryl and an organoiodine compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)OC)O)O</smiles> is the carbohydrate acid ester that is the methyl ester of N-acetylneuraminic acid. It derives from a N-acetylneuraminic acid.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide having having adenine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an adenyl ribonucleotide and a 3',5'-cyclic purine nucleotide. It is a conjugate acid of a 3',5'-cyclic AMP(1-).
The molecule <smiles>Cl[Cd]Cl</smiles> is a cadmium coordination entity in which cadmium(2+) and Cl(-) ions are present in the ratio 2:1. Although considered to be ionic, it has considerable covalent character to its bonding.
The molecule <smiles>CCCCCCCCC/C=C\\O</smiles> is a fatty alcohol 11:1 that is undecanol containing a double bond located at position 1; a minor tautomer of undecanal. It is an enol and a fatty alcohol. It is a tautomer of an undecanal.
The molecule <smiles>C1=CC(=C(C=C1CC(=O)NCCCCCC(=O)[O-])[N+](=O)[O-])O</smiles> is a monocarboxylic acid anion that is the conjugate base of 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid, formed ny proton loss from the carboxy group. It is a conjugate base of a 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid.
The molecule <smiles>CC(C(C1=CN=C2C(=O)NC(=NC2=N1)N)O)O</smiles> is a member of the class of biopterins that consists of pterin bearing amino, oxo and 1,2-dihydroxypropyl substituents at positions 2, 4 and 7 respectively. It has a role as a metabolite.
The molecule <smiles>CO</smiles> is the primary alcohol that is the simplest aliphatic alcohol, comprising a methyl and an alcohol group. It has a role as an amphiprotic solvent, a fuel, a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a Mycoplasma genitalium metabolite. It is an alkyl alcohol, a one-carbon compound, a volatile organic compound and a primary alcohol. It is a conjugate acid of a methoxide.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,7S,8S)-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-phenylmethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)OC)OO</smiles> is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12(S)-HPETE with methanol. It is a fatty acid methyl ester and a hydroperoxy fatty ester. It derives from a methyl arachidonate and a 12(S)-HPETE. It is an enantiomer of a 12(R)-HPETE methyl ester.
The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)O)O</smiles> is a 2-hydroxyglutaric acid. It is a conjugate acid of a (S)-2-hydroxyglutarate(2-). It is an enantiomer of a (R)-2-hydroxyglutaric acid.
The molecule <smiles>C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O)C</smiles> is a steroid glucuronide anion that is the conjugate base of 5alpha-dihydrotestosterone 17-O-[beta-D-glucuronosyl-(1->2)-glucuronide] arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a 5alpha-dihydrotestosterone 17-O-[beta-D-glucuronosyl-(1->2)-glucuronide].
The molecule <smiles>C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C6CCCC6)/C</smiles> is a N-alkylpiperazine, a N-iminopiperazine and a member of rifamycins. It has a role as an antitubercular agent and a leprostatic drug.
The molecule <smiles>[O-]Cl(=O)(=O)=O</smiles> is a monovalent inorganic anion obtained by deprotonation of perchloric acid. It is a monovalent inorganic anion and a chlorine oxoanion. It is a conjugate base of a perchloric acid.
The molecule <smiles>C[C@@H](C1=CC=CC=C1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C=CC5=CC=CC=C5)[C@@H]2N3)CO</smiles> is LSM-14141. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
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](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O)CO)O)CO)CO)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino pentasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galctose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@H]([C@H]([C@H](CNC1=C(C(=O)NC(=O)N1)N=CC(=O)C)O)O)O</smiles> is a nucleobase analogue that is uracil substituted with a (1,5-dideoxy-D-ribityl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.
The molecule <smiles>CCC(C)C(=O)O[C@@H]1[C@@]2([C@@H]3[C@@]4(O3)[C@H](CC[C@@]5([C@H]4CC(=O)O[C@H]5C6=COC=C6)C)[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C)O</smiles> is a limonoid based on a mexicanolide-type skeleton isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, a methyl ester and a tertiary alpha-hydroxy ketone. It derives from a 2-methylbutyric acid.
The molecule <smiles>C1=CC=C(C(=C1)COC2=CC=C(C=C2Cl)C=NO)F</smiles> is 3-chloro-4-[(2-fluorobenzyl)oxy]benzaldehyde oxime. It is also related to or classified as aldoxime .   It is also related to or classified as monofluorobenzenes . It is also related to or classified as aromatic ether, monochlorobenzenes.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CC[C@H]2[C@H]1C(=O)OC=C2C</smiles> is a cyclopentapyran that is (4aS,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aS,7S,7aS-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It exhibits potent repellant activity against house dust mites and mosquitoes. It has a role as an insect repellent, a plant metabolite, an antibacterial agent and an antifungal agent. It is an iridoid monoterpenoid and a cyclopentapyran.
The molecule <smiles>CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is nonacosanoic acid substituted by a methyl group at position 28. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and an ultra-long-chain fatty acid. It derives from a nonacosanoic acid.
The molecule <smiles>CC1=C(C[C@H](C1(C)C)CC(=O)O)O</smiles> is a 5-hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxy-2,2,3-trimethylcyclopent-3-enyl group (the S-enantiomer). It is a 5-hydroxy monocarboxylic acid and an enol. It derives from an acetic acid. It is a conjugate acid of a [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetate.
The molecule <smiles>CCCCC/C=C\\C=C\\[C@H](CCCCCCCC(=O)O)OO</smiles> is an HPODE (hydroperoxy-octadecadienoic acid) in which the double bonds are at positions 10 and 12 (E and Z geometry, respectively) and the hydroperoxy group is at position 9 (S configuration). It is an intermediate in the metabolic pathway for linoleic acid. It has a role as a plant metabolite, a human metabolite and a mouse metabolite. It derives from a (10E,12Z)-octadecadienoic acid. It is a conjugate acid of a 9(S)-HPODE(1-). It is an enantiomer of a 9(R)-HPODE.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCNC(=O)OCC#CI</smiles> is a carbamate ester that is carbamic acid in which the nitrogen has been substituted by a butyl group and in which the hydrogen of the carboxy group is replaced by a 1-iodoprop-2-yn-3-yl group. A fungicide, it is used as a preservative and sapstain control chemical in wood products and as a preservative in adhesives, paints, latex paper coating, plastic, water-based inks, metal working fluids, textiles, and numerous consumer products. It has a role as a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a carbamate ester, an organoiodine compound, an acetylenic compound and a carbamate fungicide.
The molecule <smiles>C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)OS(=O)(=O)[O-])C</smiles> is a steroid sulfate oxoanion that is the conjugate base of halistanol sulfonic acid G. It is a conjugate base of a halistanol sulfonic acid G.
The molecule <smiles>CC(=O)N1C2=C(CN(C1=O)NCC3=CN=CC=C3)C=C(C=C2)C(C(F)(F)F)(C(F)(F)F)F</smiles> is a member of the class of quinazolines that is 3,4-dihydroquinazolin-2-one which is substituted at positions 1, 4, and 6 by acetyl, pyridin-3-ylmethyl, and perfluoroisopropyl groups, respectively. An insecticide used to control sucking and chewing pests by disturbing their coordination and ability to feed. It has a role as an insecticide, a TRPV channel modulator and an agrochemical. It is a member of quinazolines, a member of pyridines, a member of acetamides and an organofluorine compound.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=NC=C3</smiles> is 2-methoxy-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-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>CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N5CCOCC5</smiles> is N-[(2R,4aS,12aR)-5-methyl-2-[2-(4-morpholinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)/C(=N\\O)/C3=CC=C(C=C3)OCC[C@H](C(=O)O)N</smiles> is a dicarboxylic acid, a D-serine derivative, a D-alpha-amino acid and a nocardicin. It is a conjugate acid of a nocardicin A(1-) and a nocardicin A(2-).
The molecule <smiles>CC(C)/C=C/O</smiles> is an enol that is 3-methylbut-1-ene in which one of the terminal hydrogens is replaced by a hydroxy group. It derives from a hydride of an isopentane.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]([C@H](CO)NC(=O)C)[C@H]([C@@H](CO)O)O)COS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is an amino trisaccharide consisting of beta-D-galactopyranosyl, 2-acetamido-2-deoxy-2-O-sulfo-beta-D-glucopyranosyl and 2-acetamido-2-deoxygalactitol residues linked together in sequence by (1->3) glycosidic bonds. It is a N-acyl-hexosamine, an amino trisaccharide, a member of acetamides and an oligosaccharide sulfate.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-[(4R,7R,8S)-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-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCC[C@H](C(=O)[O-])O</smiles> is a (2R)-2-hydroxy fatty acid anion that is the conjugate base of (2R)-2-hydroxytetradecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a (2R)-2-hydroxy fatty acid anion and a 2-hydroxymyristate. It is a conjugate base of a (2R)-2-hydroxytetradecanoic acid. It is an enantiomer of a (2S)-2-hydroxytetradecanoate.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is 1-cyclohexyl-3-[(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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.