mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is alpha-Neup5Ac-(2->6)-D-Galp in which the anomeric configuration of the reducing-end D-galactose residue is beta. A 5-aminopentyl linker may be attached to the oxygen at position 1 of the reducing-end galactose residue. It has the role of epitope. It is also related to or classified as alpha-Neup5Ac-(2->6)-D-Galp .
The molecule <smiles>C(=O)(O)[O-].[Na+]</smiles> is an organic sodium salt and a one-carbon compound. It has a role as an antacid and a food anticaking agent. It contains a hydrogencarbonate.
The molecule <smiles>CC(=CCC/C(=C\\COP(=O)(O)OP(=O)(O)O)/C)C</smiles> is a polyprenol diphosphate having neryl as the polyprenyl component. It is a conjugate acid of a neryl diphosphate(3-).
The molecule <smiles>ClC1=C(OC)C(C2=C3C(=O)C=4C(=O)C5=C(O)C=C(O)C=C5C(C4C(C3=C(Cl)C(=C2)OC)=O)(C)C)=C(C)C=C1OC</smiles> is Naphthacemycin A10. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>O([C@H]1O[C@@H]([C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H]1NC(=O)C)CO)[C@@H]3[C@@H](NC(=O)C)C(O[C@@H]([C@H]3O)CO)O</smiles> is an amino trisaccharide consisting of beta-D-galactopyranosyl. 2-acetamido-alpha-D-galactopyranosyl and 2-acetamido-D-glucopyranosyl residues joined in sequence by (1->3) glycosidic bonds. Its functional parent is beta-D-Gal-(1->3)-alpha-D-GalNAc. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H](COP(O)(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide phosphate consisting of alpha-D-galactosyl-(1->3)-alpha-D-glucose having a alpha-L-rhamnosyl-(1->4)-D-ribitol-5-phosphate moiety attached at the 2-position of the galactose via a phosphodiester linkage. Its functional parent is ribitol. It is also related to or classified as disaccharide phosphate.
The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3R,9S,10S)-12-[(2R)-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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=CC(=NC4=O)N)O.C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=NC6=C5N=C(NC6=O)N)O</smiles> is a double-stranded DNA polynucleotide consisting of in one strand a repeating unit of thymidine and deoxycytidine residues, with in a complementary strand a repeating unit of deoxyguanosine and deoxyadenosine residues, all residues in each strand beiing connected by 3'->5' phosphodiester linkages. It contains a poly[d(GA)] and a poly[d(TC)].
The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](OC[C@H]4O[C@@H](OC[C@H]5O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]5O)[C@H](N)[C@@H](O)[C@@H]4OP(O)(O)=O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is an amino octasaccharide made up from one alpha-D-glucose residue, two monophosphorylated L-alpha-D-Hep residues, two alpha-Kdo residues and two monophosphorylated alpha-D-glucosamine residues (one of which is at the reducing end). It is also related to or classified as oligosaccharide phosphate, glucosamine oligosaccharide, amino octasaccharide.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C</smiles> is a hydroxy seco-steroid that is (5Z,7E)-9,10-secocholesta-5,7,10(19)-triene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It is the inactive form of vitamin D3, being hydroxylated in the liver to calcidiol (25-hydroxyvitamin D3), which is then further hydroxylated in the kidney to give calcitriol (1,25-dihydroxyvitamin D3), the active hormone. It has a role as a human metabolite. It is a seco-cholestane, a hydroxy seco-steroid, a member of D3 vitamins, a secondary alcohol and a steroid hormone.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCC[C@H](C(=O)O)OO</smiles> is a hydroperoxy fatty acid that is alpha-linolenic acid having a single hydroperoxy substituent located at the 2R-position. It is a hydroperoxyoctadecatrienoic acid and a (2R)-hydroperoxy fatty acid. It derives from an alpha-linolenic acid. It is a conjugate acid of a (R)-2-hydroperoxy-alpha-linolenate.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide derivative consisting of D-ribitol-5-phosphate having an alpha-L-rhamnosyl residue attached at the 4-position. Its functional parent is ribitol. It is also related to or classified as alditol 5-phosphate, disaccharide derivative.
The molecule <smiles>CC(C)(C)C1=C(C(=O)NO1)C[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is replaced by a 5-tert-butyl-3-hydroxy-isooxazol-4-yl group. It has a role as a metabolite. It is a member of isoxazoles and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C([O-])=O</smiles> is A keto-D-gluconate that is the conjugate base of 2-dehydro-D-gluconic acid, obtained by deprotonation of the carboxy group. Its functional parent is D-gluconate.  It is also related to or classified as 2-oxo monocarboxylic acid anion . It is also related to or classified as keto-D-gluconate.
The molecule <smiles>[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is an amino octasaccharide made up from one alpha-D-glucose residue, three L-alpha-D-Hep residues (one of which is monophosphorylated), two alpha-Kdo residues and two monophosphorylated alpha-D-glucosamine residues (one of which is at the reducing end). It is also related to or classified as oligosaccharide phosphate, glucosamine oligosaccharide, amino octasaccharide.
The molecule <smiles>C1[C@@]2([C@H](C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O)O</smiles> is a member of the class of pterocarpans carrying three hydroxy substituents at positions 3, 6a and 9. It has a role as a phytoestrogen, an antibacterial agent, a plant metabolite and an antimicrobial agent.
The molecule <smiles>CC[C@H](C)C(=O)C/C=C/C(C)C[C@H]([C@@H](CC)C(=O)[O-])O</smiles> is the conjugate base of ketomycolic acid type-2 (XII). A class of mycolic acids characterized by the presence of a proximal alkenyl group with a trans C=C double bond and a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O</smiles> is an amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked alpha(1->4), at the reducing end. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)OS(=O)(=O)O)O)CO)O)O</smiles> is an amino disaccharide that is 2-acetamido-3-O-sulfo-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding 2-acetamido-beta-D-glucopyranoside. It is an amino disaccharide, a member of acetamides and an oligosaccharide sulfate. It derives from a beta-D-GlcpNAc-(1->6)-D-GalpNAc.
The molecule <smiles>C\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A 9-ribosylzeatin having trans-zeatin as the nucleobase. It has the role of cytokinin. It has the role of plant metabolite. Its functional parent is adenosine. It is also related to or classified as 9-ribosylzeatin . It is also related to or classified as nucleoside analogue.
The molecule <smiles>CCCCC[C@H]1[C@@H](O1)/C=C/[C@H](C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a hepoxilin having (5Z,9E,14Z) double bond stereochemistry, an (11S)-hydroxy substituent and a 14S,15S-epoxy group. It has a role as a human xenobiotic metabolite. It is a hepoxilin, an epoxy fatty acid, a hydroxy fatty acid, a long-chain fatty acid and a trienoic fatty acid. It is a conjugate acid of an 11(S)-hydroxy-14(S),15(S)-hepoxilin A3(1-).
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z)-icosatetraenoic acid. It is a member of the n-3 PUFA and is the product of alpha-linolenic acid metabolism. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of an (8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-).
The molecule <smiles>Cc1ccc(cn1)-c1ncc(Cl)cc1-c1ccc(cc1)S(C)(=O)=O</smiles> is A member of the class of bipyridines that is 2,3'-bipyridine which is substituted at the 3, 5, and 6' positions by 4-(methylsulfonyl)phenyl, chlorine, and methyl groups, respectively. It has the role of non-steroidal anti-inflammatory drug. It has the role of cyclooxygenase 2 inhibitor. It is also related to or classified as sulfone . It is also related to or classified as organochlorine compound . It is also related to or classified as bipyridines.
The molecule <smiles>CCC(C)CO</smiles> is a primary alcohol that is isopentane substituted by a hydroxy group at position 1. It has a role as a Saccharomyces cerevisiae metabolite. It is an alkyl alcohol and a primary alcohol. It derives from a hydride of an isopentane.
The molecule <smiles>[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is an amino octasaccharide made up from one alpha-D-glucose residue, three L-alpha-D-Hep residues (two of which are monophosphorylated), two alpha-Kdo residues and two monophosphorylated alpha-D-glucosamine residues (one of which is at the reducing end). It is also related to or classified as oligosaccharide phosphate, glucosamine oligosaccharide, amino octasaccharide.
The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCCN</smiles> is a homocarnosine that has S configuration. It has a role as a human metabolite. It is a homocarnosine, a N-acyl-L-alpha-amino acid, a L-histidine derivative and a dipeptide. It is a tautomer of a L-homocarnosine zwitterion.
The molecule <smiles>CCCCCCCCCCCCCC/C=C\\CCCC(=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 monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (5Z)-icosenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (5Z)-icosenoyl-CoA.
The molecule <smiles>CC(C)C1=CC=C(C=C1)C(O)=O</smiles> is A cumic acid that consists of benzoic acid substituted by an isopropyl group at position 4. It has the role of plant metabolite. It is a conjugate acid of p-cumate. It is also related to or classified as cumic acid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and N-acetyl-beta-D-galactopyranosamine residues joined in sequence with a (1->2)- and a (1->3)-linkage, respectively; alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc in which the configuration at the reducing-end anomeric centre is beta.  It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc . It is also related to or classified as galactosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>C1=CC(=C(C=C1C[C@@H](C(=O)O)N)[N+](=O)[O-])O</smiles> is a 3-nitrotyrosine comprising L-tyrosine having a nitro group at the 3-position on the phenyl ring. It is a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and a 3-nitrotyrosine. It is an enantiomer of a 3-nitro-D-tyrosine.
The molecule <smiles>CCC(C)CCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC(=O)C(\C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A xanthophyll that is beta-D-glucopyranose in which the hydroxy groups at positions 1 and 6 have been acylated by an all-trans-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoyl group and a 12-methyltetradecanoyl group, respectively. Staphyloxanthin is responsible for the characteristic yellow-golden colour which gives the bacterium Staphylococcus aureus its name. It has the role of antioxidant. It has the role of metabolite. It has the role of biological pigment. It has the role of virulence factor. Its functional parent is beta-D-glucose. Its functional parent is 12-methyltetradecanoic acid.  It is also related to or classified as xanthophyll . It is also related to or classified as fatty acid ester . It is also related to or classified as triol, apo carotenoid triterpenoid, D-aldohexose derivative.
The molecule <smiles>C[N+]1=CC=CC(=C1)OC(=O)N(C)CCCCCCN(C)C(=O)OC2=C[N+](=CC=C2)C.[Br-].[Br-]</smiles> is an organic bromide salt of distigmine. It is an anticholinesterase drug used for the treatment of myasthenia gravis and postoperative urinary retention. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor. It is a pyridinium salt and an organic bromide salt. It contains a distigmine.
The molecule <smiles>C[Se]CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-selenomethionine; major species at pH 7.3. It has a role as a plant metabolite. It is a tautomer of a L-selenomethionine.
The molecule <smiles>C(=O)([C@@H](NC(C)=O)CCSC)N[C@H](C(=O)O)CC(=O)N</smiles> is A dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methione with the amino group of L-asparagine. It is also related to or classified as dipeptide .
The molecule <smiles>O[C@@H](CC(=O)C(O)=O)C(O)=O</smiles> is an optically active form of 4-hydroxy-2-oxoglutaric acid having L-configuration. It is also related to or classified as 4-hydroxy-2-oxoglutaric acid .
The molecule <smiles>CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC(=C(C=C2)OC3=CC4=CC(=C3O)OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O)C8=C(C=CC(=C8)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)C(=O)[O-])O)Cl)Cl)O)[NH2+]C</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of vancomycin aglycone. It is a conjugate acid of a vancomycin aglycone(1-). It is a tautomer of a vancomycin aglycone.
The molecule <smiles>C1=CC=C2C(=C1)C3=NNC4=CC=CC(=C43)C2=O</smiles> is a member of the class of anthrapyrazoles that is anthra[1,9-cd]pyrazole substituted at position 6 by an oxo group. An inhibitor of c-Jun N-terminal kinase. It has a role as a c-Jun N-terminal kinase inhibitor. It is an anthrapyrazole, a cyclic ketone and an aromatic ketone.
The molecule <smiles>C1=CC=C(C(=C1)O)OC2=CC=CC(=C2O)O</smiles> is diphenyl ether in which the hydrogens at the 2, 3, and 2' positions are substituted by hydroxy groups. It has a role as a mouse metabolite. It is an aromatic ether, a member of catechols and a member of phenols. It is a conjugate acid of a 2,2',3-trihydroxydiphenyl ether(2-).
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and N-acetyl-alpha-D-galactopyranosamine residues joined in sequence with a (1->2)- and a (1->3)-linkage, respectively. It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>C1=CN(C(=NCCCC[C@@H](C(=O)O)N)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is cytidine in which the 2-keto group on the cytosine ring is substituted by an epsilon-Llysyl residue. It is a L-lysine derivative, a member of cytidines and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(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]-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>CC1=C(C2=CC=CC=C2C(=C1C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)O</smiles> is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of ten isoprenoid units. It has a role as an electron donor.
The molecule <smiles>[H][C@@]1(CC=C(C)C=C1)[C@H](C)CCC=C(C)C</smiles> is A sesquiterpene that is 2-methylcyclohexa-1,3-diene in which a hydrogen at the 5 position is substituted (R configuration) by a 6-methyl-hept-5-en-2-yl group (R configuration). 7-Epizingiberene is a specific sesquiterpene with toxic and repellent properties that is produced and stored in glandular trichomes. It has the role of semiochemical. It has the role of insect repellent. It is also related to or classified as cycloalkene . It is also related to or classified as sesquiterpene .
The molecule <smiles>CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)COC3=CC4=C(C=C3)C(=O)C(=C(O4)C)C5=CC6=C(C=C5)OCCO6</smiles> is a carboxylic ester obtained by formal condensation of that carboxy group of {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetic acid with the hydroxy group of 7-hydroxy-4-methylchromen-2-one. It is a benzodioxine, a member of chromones, a member of coumarins and a carboxylic ester.
The molecule <smiles>CCCCOC(=O)[C@@H](C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F</smiles> is a butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has R configutation. The active enantiomer of the herbicide fluazifop-butyl, it is used as a post-emergence herbicide for the control grass weeds in various broad-leaved crops. It has a role as an agrochemical, a herbicide and an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It derives from a fluazifop-P. It is an enantiomer of a (S)-fluazifop-butyl.
The molecule <smiles>CC(N)C(=O)Nc1c(C)cccc1C</smiles> is A monocarboxylic acid amide in which 2,6-dimethylphenylaniline and isobutyric acid have combined to form the amide bond; used as a local anaesthetic. It has the role of local anaesthetic. It has the role of anti-arrhythmia drug. It has the role of sodium channel blocker. It is also related to or classified as monocarboxylic acid amide .
The molecule <smiles>CC(=O)N(CCC[C@@H](C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](S1)N2C=C/C(=N\\C(=O)N)/N(C2=O)C)O)O)O)C(=O)O)N)O</smiles> is a member of the class of desferrialbomycins that is desferrialbomycin epsilon in which the hydrogen attached to the nitrogen at position 4 of the pyrimidone moiety is replaced by a carbamoyl group. The iron(III) complex of desferrialbomycin delta1 is the antibiotic albomycin delta2. It is a member of desferrialbomycins and a member of ureas. It is a conjugate acid of a desferrialbomycin delta2(3-).
The molecule <smiles>OC[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O</smiles> is A ribulose 1-phosphate in which ribulose has D-configuration. Its functional parent is D-ribulose. It is a conjugate acid of D-ribulose 1-phosphate(2-). It is also related to or classified as ribulose 1-phosphate.
The molecule <smiles>CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5</smiles> is a benzamide obtained by the formal condensation of the carboxy group of 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid with the anilino group of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline. It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It is a N-methylpiperazine, a member of benzamides, an acetylenic compound, an imidazopyridazine and a member of (trifluoromethyl)benzenes.
The molecule <smiles>[C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O.[Na+].[K+]</smiles> is the organic sodium and potassium salt of L-tartaric acid (mol ratio 1:1:1). It has a role as a laxative. It is a potassium salt and an organic sodium salt. It contains a L-tartrate(2-).
The molecule <smiles>C1(C(=C(NC(=C1P2(OCC(CO2)(C)C)=O)C)C)C(OCCN(CC3=CC=CC=C3)C4=CC=CC=C4)=O)C=5C=C(C=CC5)[N+](=O)[O-]</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid with the hydroxy group of 2-[benzyl(phenyl)amino]ethanol. It is also related to or classified as carboxylic ester .  It is also related to or classified as dihydropyridine . It is also related to or classified as C-nitro compound, tertiary amino compound.
The molecule <smiles>CO[C@H]1[C@@H](CO)O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2OC)[C@H]1O</smiles> is A disaccharide derivative consisting of a 2-O-methylfucosyl residue joined by an alpha-(1->2)-linkage to a 4-O-methyl-beta-D-galactose. It is also related to or classified as disaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC)O</smiles> is a sphingomyelin d18:1 in which the acyl group specified is tridecanoyl. It has a role as a mouse metabolite. It derives from a tridecanoic acid.
The molecule <smiles>C=1(C=CC(CO)=CC1)C(C)C</smiles> is A member of the class of benzyl alcohols in which the hydrogen at position 4 on the phenyl ring of benzyl alcohol has been replaced by an isopropyl group. It has the role of volatile oil component. It has the role of fragrance. It has the role of insect repellent. It has the role of xenobiotic metabolite. It has the role of plant metabolite. Its functional parent is p-cymene. It is also related to or classified as benzyl alcohols, p-menthane monoterpenoid.