mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC(=O)[C@H]1[C@H](OC(=N1)C2=CC=C(C=C2)OCCCO)C3=CC=CC=C3N=[N+]=[N-]</smiles> is (4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4,5-dihydrooxazole-4-carboxylic acid methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>FC1=CC=C(C=C1)C(O)C(Cl)(Cl)Cl</smiles> is 2,2,2-trichloro-1-(4-fluorophenyl)ethanol. It has the role of insecticide. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H]C(=O)C([H])=C([H])C(C(O)=O)=C(N)C(O)=O</smiles> is an oxo dicarboxylic acid that is but-2-enedioic acid substituted by an amino group at position 2 and a 3-oxoprop-1-enyl group at position 3. It has the role of human metabolite. Its functional parent is butenedioic acid. It is a conjugate acid of 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate. It is a conjugate acid of 2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-). It is also related to or classified as oxo dicarboxylic acid, amino dicarboxylic acid, muconic semialdehyde, non-proteinogenic alpha-amino acid.
The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)CO)O5)C)CO</smiles> is a withanolide that is withaferin A substituted by a hydroxy group at position 19. Isolated from Physalis longifolia, it exhibits antineoplastic activitiy. It has a role as an antineoplastic agent and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an enone, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide, a 19-hydroxy steroid and an epoxy steroid. It derives from a withaferin A.
The molecule <smiles>CCCCCC(=O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)[O-]</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 15-dehydro-prostaglandin A1, obtained by deprotonation of the carboxy group.; major species at pH 7.3. It derives from a prostaglandin A1(1-). It is a conjugate base of a 15-dehydroprostaglandin A1.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 6 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 3 by a beta-D-GlcNAc-(1->2)-[beta-D-GlcNAc-(1->6)]-alpha-D-Man group. It is also related to or classified as beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide, amino sugar.
The molecule <smiles>C[C@](O)(CO)[C@H](O)[C@@]12NC(=O)[C@@](O)(NC1=O)C(=C)CCO2</smiles> is A commercially important azabicyclic antibiotic obtained from Streptomyces sapporonensis. It inhibits the Rho protein of E. coli. It has the role of antibacterial agent. It has the role of antiinfective agent. It has the role of antidiarrhoeal drug. It is also related to or classified as bridged compound, azabicycloalkane.
The molecule <smiles>CC(CC(O)=O)\C=C\C=C(/C)\C=C\C1=C(C)C(O)CCC1(C)C</smiles> is A retinoid that is all-trans-13,14-dihydroretinoic acid substituted by a hydroxy group at position 4. Its functional parent is all-trans-13,14-dihydroretinoic acid. It is a conjugate acid of 4-hydroxy-all-trans-13,14-dihydroretinoate. It is also related to or classified as retinoid . It is also related to or classified as hydroxy monocarboxylic acid.
The molecule <smiles>O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)NO)CC1O</smiles> is major microspecies at pH 7.3. It is also related to or classified as 2'-deoxyribonucleoside 5'-triphosphate(4-) .
The molecule <smiles>C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@@]6([C@@H]([C@@H](CC(=O)C6=C5O)C)OC(=O)C)COC(=O)C)O)O[C@@]2([C@@H]1OC(=O)C)COC(=O)C)O</smiles> is a biaryl that is 5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene substituted by acetyloxy groups at C-5 and C-5', (acetyloxy)methyl group at C-10a and C-10a', hydroxy groups at C-1, C-1', C-8 and C-8', methyl groups at C-6 and C-6' and oxo groups at C-9 and C-9' respectively. A dimeric tetrahydroxanthone derivative isolated from Phomopsis longicolla, it exhibits antibacterial and cytotoxic activities. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an acetate ester, a biaryl, a polyphenol and a member of xanthones.
The molecule <smiles>CC(C1=CC=C(C=C1)C2=CN3C=CC=CC3=N2)C(=O)O</smiles> is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(imidazo[1,2-a]pyridin-2-yl)phenyl group. A non-steroidal anti-inflammatory drug that also exhibits analgesic, antipyretic and platelet aggregation inhibition properties. It has a role as a non-steroidal anti-inflammatory drug, an antipyretic, a non-narcotic analgesic and a platelet aggregation inhibitor. It is an imidazopyridine and a monocarboxylic acid. It derives from a propionic acid.
The molecule <smiles>OC1CC(O)C(OC1OCC2OC(OCCCCCN)C(O)C(OC3OC(C)C(O)CC3O)C2O)C</smiles> is A trisaccharide derivative that consists of two 3,6-dideoxy-alpha-D-xylo-hexopyranose residues linked (1->3) and (1->6) to a 5-aminopentyl alpha-D-glucopyranoside residue. It has the role of epitope. It is also related to or classified as glycoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>[O-]C(=O)C(=O)CSc1ccc(Br)cc1</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of (4-bromophenylsulfanyl)pyruvic acid, arising from deprotonation of the carboxy group. Its functional parent is pyruvate. Its functional parent is bromobenzene. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>CC(C)(C)OC(=O)CC[C@]1([C@@H](OC(=N1)C2=CC=C(C=C2)OCCCO)C3=CC=CC=C3)C(=O)N4CCCCC4</smiles> is 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[oxo(1-piperidinyl)methyl]-5-phenyl-5H-oxazol-4-yl]propanoic acid tert-butyl ester. Its functional parent is alpha-amino acid. It is also related to or classified as tert-butyl ester . It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(CC([O-])=O)\C=C\C=C(/C)\C=C\C1=C(C)C(O)CCC1(C)C</smiles> is A retinoid anion that is the conjugate base of 4-hydroxy-all-trans-13,14-dihydroretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is all-trans-13,14-dihydroretinoate. It is also related to or classified as retinoid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>CCCCOC(CCSC)=O</smiles> is A carboxylic ester obtained by the formal condensation of the carboxy group of 3-(methylthio)propionic acid with butan-1-ol. It has the role of metabolite. Its functional parent is 3-(methylthio)propionic acid. It is also related to or classified as carboxylic ester . It is also related to or classified as methyl sulfide .
The molecule <smiles>CC1=CSC(=N1)C(C)C</smiles> is a 1,3-thiazole that is substituted at positions 2 and 4 by isopropyl and methyl groups, respectively. A fruit flavour intensifier, it has a peach flavour with distinct vegetable and tropical notes. Also used in apricot, nectarine, durian, mango, pear and blackcurrant flavours. Present in Indonesian durian fruit (Durio zibethinus), red tomatoes, yeast extract, coriander seed oil, and roast meats. It has a role as a flavouring agent and a Maillard reaction product.
The molecule <smiles>CCCCCCCCCCCCOC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a wax ester obtained by the formal condensation of palmitoleic acid and lauryl (dodecyl) alcohol. It derives from a palmitoleic acid and a dodecan-1-ol.
The molecule <smiles>OC1C(O)C(OCC2OC(OCCCCCN)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)OC(C)C1O</smiles> is A trisaccharide derivative that consists of two 6-deoxy-alpha-L-galactopyranose residues linked (1->3) and (1->6) to a 5-aminopentyl alpha-D-glucopyranoside residue. It has the role of epitope. It is also related to or classified as glycoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C</smiles> is a dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by beta-hydroxy groups at positions 3 and 7. It has a role as a human metabolite. It is a conjugate acid of an isoursodeoxycholate.
The molecule <smiles>[H]C12CCC3([H])C([H])(CCC4(C)C3([H])CCC4(O)C(=O)C)C2(C)CCC(O)C1</smiles> is 3alpha,17alpha-dihydroxy-5alpha-pregnan-20-one. It has the role of mouse metabolite. It has the role of human urinary metabolite. It has the role of rat metabolite. It is also related to or classified as 17alpha-hydroxy-C21-steroid . It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 20-oxo steroid.
The molecule <smiles>CCOC(=O)CC(C)C</smiles> is the fatty acid ethyl ester of isovaleric acid. It has a role as a metabolite. It derives from an isovaleric acid.
The molecule <smiles>C(CC(=O)[O-])[C@@H](C(=O)[O-])[NH3+].[Na+]</smiles> is an optically active form of monosodium glutamate having L-configuration. It has a role as a flavouring agent. It contains a L-glutamate(1-). It is an enantiomer of a monosodium D-glutamate.
The molecule <smiles>COCCO</smiles> is a hydroxyether that is ethanol substituted by a methoxy group at position 2. It has a role as a protic solvent and a solvent.
The molecule <smiles>CC1(C(=O)N(C(=O)N1)C2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)C</smiles> is an imidazolidinone, a member of (trifluoromethyl)benzenes and a C-nitro compound. It has a role as an antineoplastic agent and an androgen antagonist.
The molecule <smiles>C1CC(=O)N[C@@H](COC(=O)[C@@H](CC=C1)CC(=O)NCC2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl</smiles> is LSM-36765. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCOS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of decyl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a kairomone, a Daphnia pulex metabolite and a marine metabolite. It is a conjugate base of a decyl hydrogen sulfate.
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C=C4)O)O)O</smiles> is tetraanion of caffeoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a caffeoyl-CoA.
The molecule <smiles>C(=O)(N)N</smiles> is a carbonyl group with two C-bound amine groups. It has a role as a flour treatment agent, a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a fertilizer. It is a monocarboxylic acid amide and a one-carbon compound. It derives from a carbonic acid. It is a tautomer of a carbamimidic acid.
The molecule <smiles>C1(C(OC)=O)=CC=CC(=C1NS(C=2N=C3C=C(F)N=C(OCC)N3N2)(=O)=O)Cl</smiles> is the methyl ester of cloransulam. An inhibitor of acetohydroxyacid synthase (AHAS), it prevents the synthesis of amino acids in plants and is used as a herbicide for the control of post-emergence control of broad-leaved weeds in soybeans. It is not approved for use within the European Area. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor. It has the role of herbicide. It has the role of agrochemical. Its functional parent is cloransulam. It is also related to or classified as methyl ester . It is also related to or classified as sulfonamide . It is also related to or classified as organofluorine compound . It is also related to or classified as triazolopyrimidines, monochlorobenzenes.
The molecule <smiles>O1C(C(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> is 3'',6''-Di-O-p-coumaroyltrifolin. It is also related to or classified as glycoside . It is also related to or classified as flavonoid .
The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1N)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosyl glycoside derivative consisting of 2-amino-2-desoy-alpha-D-glucopyranose and beta-D-galactopyranose residues joined by a (1->1) glycosidic bond. Its functional parent is beta-D-glucose. Its functional parent is alpha-D-glucosamine. It is also related to or classified as primary amino compound, glycosyl glycoside derivative.
The molecule <smiles>[H][C@@]1(O[C@H](OC[C@H](NC(=O)CNC(C)=O)C(=O)NCC(=O)N[C@@H](OC(C)C)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A derivatised tetrapeptide in which a parent tetrapeptide comprising glycine, L-serine, glycine and L-leucine residues coupled in sequence, has its terminal glycine residue acetylated on nitrogen and its serine residue D-glycero-alpha-D-heptosylated on oxygen. Its functional parent is Gly-Ser-Gly-Leu. It is also related to or classified as glycopeptide . It is also related to or classified as tetrapeptide .
The molecule <smiles>CC(=O)CCCC(=O)O</smiles> is a medium-chain fatty acid comprising hexanoic acid carrying a 5-oxo group. It has a role as a bacterial xenobiotic metabolite. It is a 5-oxo monocarboxylic acid, an oxo fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 5-oxohexanoate.
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)OC(=O)CCCC(=O)[O-])O)O)O)N</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate groups of 2''-O-glutaryl-ADP-D-ribose; major species at pH 7.3. It is a conjugate base of a 2''-O-glutaryl-ADP-D-ribose.
The molecule <smiles>C1CCC(C1)NC(=O)NC[C@H]2[C@H]([C@@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4</smiles> is 1-cyclopentyl-3-[[(2R,3R,4R)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]urea. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[NH3+]C1=CC=C(C=C1)C([O-])=O</smiles> is A zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-aminobenzoic acid. It is also related to or classified as aromatic amino-acid zwitterion .
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP([O-])([O-])=O</smiles> is tetraanion of ADP-D-ribose 2'-phosphate. It has the role of human metabolite. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@@]([C@@H](C(=C)[C@@]4([C@H](C(=O)O3)O)O)O)(OC5)O)C)O</smiles> is a quassinoid isolated from Eurycoma longifolia and has been shown to exhibit antineoplastic and antimalarial activties. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a quassinoid, a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a secondary alcohol, a tertiary alcohol, a pentol and a secondary alpha-hydroxy ketone.
The molecule <smiles>C(CN)CP(=O)(O)O</smiles> is a phosphonic acid in which the hydrogen attached to the phosphorus of phosphonic acid is substituted by a 3-aminopropyl group. It is a partial agonist of GABAB receptors. It has a role as a GABAB receptor agonist. It is a primary amino compound and a member of phosphonic acids. It derives from a phosphonic acid. It is a tautomer of a (3-aminopropyl)phosphonic acid zwitterion.
The molecule <smiles>O=C1N=C(N)C=CN1C2OC(COP(=O)([O-])OC3C(O)C(O)C(OC3C[NH3+])OC4C(O)C(OC5OC(CO)C(O)C([NH3+])C5O)C(NC(=O)C(O)CC[NH3+])CC4[NH3+])C(O)C2O</smiles> is 4'-cytidylylamikacin(3+). Its functional parent is amikacin(4+). It is also related to or classified as ammonium ion derivative.
The molecule <smiles>S(=O)(C([2H])([2H])[2H])C([2H])([2H])[2H]</smiles> is dimethyl sulfoxide-d6. It has the role of NMR solvent.  It is also related to or classified as sulfoxide . It is also related to or classified as volatile organic compound, deuterated compound.
The molecule <smiles>Cc1ccc(C)c2ccccc12</smiles> is A dimethylnaphthalene carrying methyl groups at positions 1 and 4. It is also related to or classified as dimethylnaphthalene.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@@H]3OP(O)(=O)O[C@@H]3[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is ADP-alpha-D-ribose 1'',2''-cyclic phosphate. Its functional parent is ADP-alpha-D-ribose. It is a conjugate acid of ADP-alpha-D-ribose 1'',2''-cyclic phosphate(3-). It is also related to or classified as ribose monophosphate.
The molecule <smiles>[NH3+]C1=CC=C(C=C1)C(O)=O</smiles> is A primary ammonium ion that is the conjugate acid of 4-aminobenzoic acid resulting from the protonation of the amino group. It is a conjugate acid of 4-aminobenzoic acid. It is also related to or classified as primary ammonium ion .
The molecule <smiles>C1CC(C(CCC(C(CCC(C1Br)Br)Br)Br)Br)Br</smiles> is a bromoalkane consisting of cyclododecane bearing six bromo substituents at positions 1, 2, 5, 6, 9 and 10. It has a role as a flame retardant, a neurotoxin, a persistent organic pollutant and a xenobiotic. It is a bromoalkane and a bromohydrocarbon.
The molecule <smiles>C[C@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)O)C)OC1</smiles> is a steroid saponin that consists of (1beta,3beta,5beta,25S)-spirostan-1,3,17-triol attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-6-deoxy-beta-D-glucopyranosyl moiety at position 1 via a glycosidic linkage. It is isolated from the rhizomes of Convallaria majalis and exhibits significant cytotoxicity against human submandibular gland carcinoma (HSG) cells. It has a role as a metabolite. It is a trisaccharide derivative, a 3beta-hydroxy steroid, a 17alpha-hydroxy steroid and a steroid saponin. It derives from a hydride of a (25S)-5beta-spirostan.
The molecule <smiles>C1=CC=C(C=C1)C#N</smiles> is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a phenyl group. It is a member of benzenes and a nitrile.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A diadenosyl pentaphosphate having the two 5'-adenosyl residues attached at the P(1)- and P(5)-positions. It has the role of vasoconstrictor agent. It has the role of Escherichia coli metabolite. It is a conjugate acid of P(1),P(5)-bis(5'-adenosyl) pentaphosphate(5-). It is also related to or classified as diadenosyl pentaphosphate.
The molecule <smiles>C[C@@H]1C(=O)N(CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-38913. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C)C5OC(C(O)C(O)C5O)CO</smiles> is Kaempferol 3-O-glucosyl-(1->2)-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC2=C(C=CC(=C2N=C1)OCC(=O)O)Cl</smiles> is a member of the class of quinolines that is quinoline which is substituted by a chloro group at position 5 and by a carboxymethoxy group at position 8. It has a role as a herbicide safener. It is an aromatic ether, a monocarboxylic acid, an organochlorine compound and a member of quinolines.
The molecule <smiles>C1=CC=C2C(=C1)NC(O2)C3=CC(=C(C=C3)Cl)Cl</smiles> is 2-(3,4-dichlorophenyl)-2,3-dihydro-1,3-benzoxazole. It is also related to or classified as hemiaminal ether . It is also related to or classified as 1,3-benzoxazoles.
The molecule <smiles>C1=CC(=CC(=C1)O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion that is L-m-tyrosine in which a proton has been transferred from the carboxy group to the amino group. It is a tautomer of a L-m-tyrosine.
The molecule <smiles>C[C@]12CCC(=O)CC1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C</smiles> is a 3-oxo steroid that is cortisone in which the double bond between positions 4 and 5 has been reduced to a single bond. It is a 3-oxo steroid, an 11-oxo steroid, a 20-oxo steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a cortisone.
The molecule <smiles>ClC=1C(=O)C2=C(O)C=CC(=C2[C@]3(C1C=C(OC3)C(=O)NC4=C(O)CCC4=O)O)Cl</smiles> is (+)-Oryzanaphthopyran A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O</smiles> is an S-substituted glutathione that is glutathione in which the hydrogen of the thiol has been replaced by a hexyl group (PDB entry: 1PN9). It is also related to or classified as S-substituted glutathione .
The molecule <smiles>CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CN)C(O)=O</smiles> is A synthetic tetrapeptide comprising glycine, L-serine, glycine and L-leucine residues coupled in sequence. It is also related to or classified as tetrapeptide .
The molecule <smiles>[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O</smiles> is octaanion of 1D-myo-inositol 1,3,4,5-tetrakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1D-myo-inositol 1,3,4,5-tetrakisphosphate.
The molecule <smiles>C=C=C=C</smiles> is A cumulene containing 3 double bonds with formula C4H4. It is also related to or classified as cumulene .
The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3N)O)S(=O)(=O)[O-])O</smiles> is an organosulfonate oxoanion that is the conjugate base of nuclear fast red free acid, obtained by deprotonation of the sulfo group. It is a conjugate base of a nuclear fast red free acid.
The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCCCC</smiles> is a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as dodecanoyl (lauroyl). It derives from a dodecanoic acid.
The molecule <smiles>C[C@@H]1C(=O)N(CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-38955. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CC/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCC(=O)O)CCO</smiles> is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,14Z)-icosatrienoic acid having the epoxide group across positions 11-12 and the hydroxy substituent located at position 20. It is an epoxy(hydroxy)icosatrienoic acid and an omega-hydroxy fatty acid. It derives from an arachidonic acid. It is a conjugate acid of an 11,12-epoxy-20-hydroxy-(5Z,8Z,14Z)-icosatrienoate.
The molecule <smiles>[H][C@@]1(O[C@H](OC[C@H](NC(=O)CNC(C)=O)C(=O)NCC(=O)N[C@@H](OC(C)C)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is A derivatised tetrapeptide in which a parent tetrapeptide comprising glycine, L-serine, glycine and L-leucine residues coupled in sequence, has its terminal glycine residue  acetylated on nitrogen and its serine residue L-glycero-alpha-D-heptosylated on oxygen. Its functional parent is Gly-Ser-Gly-Leu. It is also related to or classified as glycopeptide . It is also related to or classified as tetrapeptide .