mingxuzhang/ChEBI-Augmented huggingface dataset:
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]3[C@@H](O)[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@H](C)O[C@@H](O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]5O[C@H]5[C@H](O)[C@@H](CO)O[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@@H](O[C@@H]7[C@@H](O)[C@H](C)O[C@@H](O[C@@H]8[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]8O[C@H]8[C@H](O)[C@@H](CO)O[C@H](O[C@@H]9[C@@H](O)[C@H](C)O[C@@H](O[C@@H]%10[C@@H](O)[C@H](C)O[C@@H](O[C@@H]%11[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]%11O[C@H]%11[C@H](O)[C@@H](CO)O[C@H](O[C@@H]%12[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]%12O)[C@@H]%11NC(C)=O)[C@@H]%10O)[C@@H]9O)[C@@H]8NC(C)=O)[C@@H]7O)[C@@H]6O)[C@@H]5NC(C)=O)[C@@H]4O)[C@@H]3O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is the amino hexadecasaccharide obtained when four molecules of the repeating tetrasacchride unit from Shigella dysenteriae O-specific polysaccharide are joined via alpha-(1->3) linkages. It has the role of hapten. It is also related to or classified as amino oligosaccharide.
The molecule <smiles>COC[C@@H]1CCCN1</smiles> is a member of the class of pyrrolidines in which the only substituent is a methoxymethyl group at position 2 (the S-enantiomer0. It is a member of pyrrolidines and an ether.
The molecule <smiles>C1(C2CCCC[NH2+]2)CCCN=C1</smiles> is major species at pH 7.3. Its functional parent is anabasine. It is also related to or classified as piperidine alkaloid, pyridine alkaloid.
The molecule <smiles>C1=2C3(C[C@@]4(C1=C(C=C(C2OC)OC)CCN4)[H])C=CC(C=C3)=O</smiles> is an isoquinoline alkaloid  with formula C18H19NO3 that is isolated from several species of Stephania. It has the role of plant metabolite.      It is also related to or classified as enone . It is also related to or classified as isoquinoline alkaloid, aromatic ether, azaspiro compound, organic heterotetracyclic compound, secondary amino compound.
The molecule <smiles>OC(CC(=O)C([O-])=O)C([O-])=O</smiles> is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 4-hydroxy-2-oxoglutaric acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as oxo dicarboxylate.
The molecule <smiles>C1=C(NC(=O)NC1=O)C(=O)[O-].[Na+]</smiles> is an organic sodium salt comprising equal numbers of sodium and orotate ions. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite and a mouse metabolite. It contains an orotate.
The molecule <smiles>CCOC(=O)C1=CC(=C(C=C1)O)O</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid with ethanol. It is the anti-oxidative component of peanut seed testa. It has a role as an EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor, an antibacterial agent, an antioxidant, an apoptosis inducer and a plant metabolite. It is an ethyl ester and a member of catechols. It derives from a 3,4-dihydroxybenzoic acid.
The molecule <smiles>CC1=CC(=NO1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O</smiles> is a monocarboxylic acid amide that is piroxicam in which the pyrid-2-yl group is replaced by a 5-methyl-1,2-oxazol-3-yl group. A non-steroidal anti-inflammatory drug, it was withdrawn from the market in the 1980s following its association with cases of Stevens-Johnson syndrome. It has a role as a non-steroidal anti-inflammatory drug and an antirheumatic drug. It is a benzothiazine, a member of isoxazoles and a monocarboxylic acid amide.
The molecule <smiles>COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O</smiles> is a trihydroxyflavone that consists of quercetagetin in which the hydroxy groups at positions 3, 6 and 4' have been replaced by methoxy groups. It has been isolated from Eremophila mitchellii and Athroisma proteiforme. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, an antineoplastic agent and a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone.
The molecule <smiles>[H][C@@]1(OC[C@H]2O[C@@]([H])(O[C@H]3[C@@H]4C[C@@]5(C)[C@@]([H])(CC[C@]6(C)[C@]5([H])CC=C5[C@]7([H])CC(C)(C)CC[C@@]7([C@H](O)C[C@@]65C)C(=O)O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@]5([H])O[C@@H](C)[C@H](O[C@]6([H])OC[C@@H](O)[C@H](O[C@]7([H])OC[C@](O)(CO)[C@H]7O)[C@H]6O)[C@@H](O)[C@H]5O)[C@]3(CO)C(=O)O4)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is platyconic acid B lactone. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds.
The molecule <smiles>O1C23[C@]4(C([C@@]5(C(C[C@H]4O)C([C@H](OC(=O)C)C[C@@H]5OC(=O)C)(C)C)C)CC[C@]2([C@@H](OC(=O)C13)C(OC)=O)C)C</smiles> is DESACETYL (7)KHIVORINIC ACID, METHYL ESTER. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylmannose consisting of an beta-D-galactosyl residue attached to alpha-D-mannose at the 3-position. It has the role of epitope. It is also related to or classified as glycosylmannose.
The molecule <smiles>O1[C@]2(C3C(C4C(C2)([C@H](CC4)C(=O)CO)C1O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)CCC=6[C@@]3(CCC(=O)C6)C)[H]</smiles> is Aldosterone 18-glucuronide. It is a conjugate acid of aldosterone hemiacetal 18-beta-glucuronide(1-). It is also related to or classified as steroid glucosiduronic acid.
The molecule <smiles>CC(=O)N[C@@H](CCN)C(=O)O</smiles> is an N-acetyl-L-amino that is the N(2)-acetyl derivative of L-2,4-diaminobutyric acid. It derives from a L-2,4-diaminobutyric acid. It is a tautomer of a (2S)-2-acetamido-4-aminobutanoic acid zwitterion.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)C)C)OC)C</smiles> is N-[(5S,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-11662. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCC(=O)C1=C(C=C2CC3=C(C(=CC(=C3)O)O)C(=O)C2=C1O)O</smiles> is a polyketide that is anthrone bearing four hydroxy substituents at positions 1, 3, 6 and 8 as well as a hexanoyl substituent at position 2. It has a role as a fungal metabolite. It is a member of anthracenes, a cyclic ketone and a polyketide. It derives from an anthrone. It is a conjugate acid of a norsolorinate anthrone(2-) and a norsolorinic acid anthrone(1-).
The molecule <smiles>Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(=O)OP(O)([O-])=O)c2C)c(N)n1</smiles> is an ammonium betaine that is the conjugate base of thiamine(1+) triphosphate arising from the deptoronation of one of the hydroxy groups of the terminal phosphate group. It is a conjugate acid of thiamine(1+) triphosphate(4-). It is also related to or classified as thiamine phosphate, vitamin B1, ammonium betaine.
The molecule <smiles>CS(=N)(=O)CC[C@@H](C(=O)O)N</smiles> is a methionine sulfoximine in which the amino group has S-stereochemistry. It has a role as an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor. It is a methionine sulfoximine, a L-methionine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a L-methionine sulfoximine zwitterion.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(OC)C2O)C4=CC=CC=C4)CO</smiles> is 6,7-Dihydroxy-5-methoxyflavanone 7-O-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>NCCCCNC(=O)\C=C\c1ccc(O)cc1</smiles> is p-coumaroylputrescine. It has the role of metabolite. It is also related to or classified as hydroxycinnamic acid.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)CCCCCCCCCCCCC</smiles> is A glycodihydroceramide having an alpha-D-glucuronic acid residue at the O-1 position and a tetradecanoyl group attached to the nitrogen. Its functional parent is D-glucopyranuronic acid. It is also related to or classified as glycodihydroceramide .
The molecule <smiles>C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3</smiles> is a cyclic spermidine alkaloid that is 2-phenyl-1,5,9-triazacyclotridecan-4-one in which the amino hydrogen at position 9 has been replaced by a benzoyl group. It is a member of benzamides, a spermidine alkaloid, a lactam and an azamacrocycle.
The molecule <smiles>CC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)C)O)O</smiles> is a 3-oxo-Delta(4) steroid that is progesterone substituted by hydroxy groups at positions 6, 16 and 17 (6beta,16alpha,17alpha-stereoisomer). It is a 16alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a C21-steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It derives from a progesterone. It derives from a hydride of a pregnane.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H](O5)OC[C@@H]6[C@H]([C@@H]([C@H](O6)OC[C@@H]7[C@H]([C@@H]([C@H](O7)OC[C@@H]8[C@H]([C@@H]([C@H](O8)OC[C@@H]9[C@H]([C@@H]([C@H](O9)OC[C@@H]1[C@H]([C@@H]([C@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H](O1)OC[C@@H]1[C@H]([C@@H](C(O1)O)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)CO)O)O)O)O</smiles> is an oligosaccharide (docosasaccharide) consisting of a linear sequence of six D-arabinofuranose residues all linked alpha(1->5), to the residue distal from the reducing end are added via alpha(1->3) and alpha(1->5) linkages two branched sequences of beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCC=CCC=CCC=CCC=CCCCCC</smiles> is (2E,5Z,8Z,11Z,14Z)-icosatetraenoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain 2,3-trans-enoyl CoA(4-) .
The molecule <smiles>C(CC[NH3+])CC[NH2+]CCC[NH3+]</smiles> is a triply-charged organic cation obtained by protonation of all three amino groups of aminopropylcadaverine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an aminopropylcadaverine.
The molecule <smiles>CCC(CCC(=O)C)COC(=O)C1=CC=CC=C1C(=O)O</smiles> is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 2-ethyl-5-oxohexan-1-ol. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It is a methyl ketone and a phthalic acid monoester.
The molecule <smiles>O1C(CC(=O)C=2C1=C(C(OC)=CC2OC)C)C3=CC(O)=C(OC)C=C3</smiles> is 3'-Hydroxy-5,7,4'-trimethoxy-8-C-methylflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]12CC[C@]3([H])C(=CC[C@]4(C)[C@]([H])([C@H](O)C[C@@]34C)[C@H](C)N(C)C)C=C1CC[C@H](NC)C2(C)C</smiles> is (+)-buxaminol C. It has the role of metabolite. It is also related to or classified as steroid alkaloid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)O[14C](=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine where the 1-O-acyl group is specified as palmitoyl and the linoleoyl group has (14)C labels at the C-1 position. It has the role of epitope.  It is also related to or classified as 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine . It is also related to or classified as (14)C-modified compound.
The molecule <smiles>CC(=O)N[C@@H](C[S@@](=O)CC=C)C(=O)O</smiles> is an L-alanine derivative in which one of the methyl hydrogens of N-acetyl-L-alanine has been replaced by an (S)-allylsulfinyl group. It is a L-alanine derivative, a L-cysteine derivative, a sulfoxide, a N-acetyl-L-amino acid and an olefinic compound. It derives from an alliin. It is a conjugate acid of a N-acetylalliin(1-).
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)C(=O)C)C</smiles> is N-[(4R,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-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>OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O</smiles> is pentetate(4-). It is a conjugate acid of pentetate(5-). It is also related to or classified as pentacarboxylic acid anion.
The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@@H]4C(=O)C(=C([C@@]4(CC3)C)C5=COC=C5)O)C)C</smiles> is a limonoid that is 4,4,8-trimethylandrosta-1,16-diene substituted by a furan-3-yl group at position 17, oxo groups at positions 3 and 15, a hydroxy group at position 16 and an acetoxy group at position 7. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid, a tetracyclic triterpenoid and an enol.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4(C)CC(=O)\C(=C\C)[C@@]4(C)CC[C@]33C[C@]13CC[C@H](N(C)C)C2(C)C</smiles> is Cyclobuxophylline K. It has the role of metabolite. It is also related to or classified as steroid alkaloid.
The molecule <smiles>CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(C)C)CC3=CNC4=CC=CC=C43)CCC(=O)N)CC(=O)N)CC5=CNC6=CC=CC=C65)CC7=CNC8=CC=CC=C87)CC9=CC=CC=C9</smiles> is a homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Trp, D-Trp, L-Asn, L-Gln, L-Trp, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has a role as an antibacterial agent and a metabolite. It is a homodetic cyclic peptide, a macrocycle and a peptide antibiotic.
The molecule <smiles>CCCCCCCCCCCCCCC[14C](=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)O[14C](=O)CCCCCCCCCCCCCCC</smiles> is A (14)C-modified compound that is the 1,2-di-O-palmitoyl-derivative of sn-glycero-3-phosphocholine where both palmitoyl groups have (14)C labels at the C-1 position. It has the role of epitope.  It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine(1+) . It is also related to or classified as (14)C-modified compound.
The molecule <smiles>C1CCNC(C1)C2=CN=CC=C2</smiles> is a pyridine alkaloid that is pyridine substituted by a piperidin-2-yl group at position 3. It has a role as a plant metabolite, a teratogenic agent and a nicotinic acetylcholine receptor agonist. It is a piperidine alkaloid and a pyridine alkaloid.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(OC)C=C4)COC(=O)CC(O)=O</smiles> is Luteolin 4'-methyl ether 7-(6''-malonylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>NCCN(CCN)N(O)N=O</smiles> is A nitroso compound that is triazane in which the the nitrogen at position 1 is substituted by two 2-aminoethyl groups, that at position 2 is substituted by a hydroxy group, and that at position 3 is substituted by an oxo group. It has the role of nitric oxide donor. It is also related to or classified as nitroso compound, tertiary amino compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC</smiles> is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of icosan-1-ol. It is a hexadecanoate ester and a wax ester. It derives from an icosan-1-ol.
The molecule <smiles>CC(C)C12CCC(C)C1C2</smiles> is thujane. It is also related to or classified as monoterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>CC1=CC(=NC2=C(C=NN12)C(=NOC(=O)C3=CC=CC=C3F)N)C</smiles> is 2-fluorobenzoic acid [[amino-(5,7-dimethyl-3-pyrazolo[1,5-a]pyrimidinyl)methylidene]amino] ester. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@]4([H])C(CC[C@H](N(C)C)C4(C)C)=CC3=CC[C@]12C)[C@H](C)N(C)C</smiles> is Buxamine A. It has the role of metabolite. It is also related to or classified as steroid alkaloid.
The molecule <smiles>C1[C@H]2[C@@H]([C@@H](S1=O)CCCCC(=O)[O-])NC(=O)N2</smiles> is a monocarboxylic acid anion that is the conjugate base of biotin sulfoxide; major species at pH 7.3. It derives from a biotinate. It is a conjugate base of a biotin sulfoxide.
The molecule <smiles>CN(C)C(=O)NC1=CC=CC=C1</smiles> is A member of the class of 3-(3,4-substituted-phenyl)-1,1-dimethylureas that is urea in which one of the nitrogens is substituted by a phenyl group while the other is substituted by two methyl groups. It is a herbicide used for the control of weeds in beetroot as well as various vegetable and ornamental crops. It has the role of herbicide. It has the role of photosystem-II inhibitor. It has the role of agrochemical. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as 3-(3,4-substituted-phenyl)-1,1-dimethylurea .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It is a conjugate base of a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate.
The molecule <smiles>O(C1[C@@H](O)C(O[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)[C@@H]1O)CO)[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)C</smiles> is Syringetin 3-(6'''-acetylglucosyl)(1->3)-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)=CCC\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/CC\C(C)=C/COP(O)(=O)O[C@@H]1OC[C@H](N)[C@H](O)[C@H]1O</smiles> is A polyprenyl glycosyl phosphate having eleven prenyl units and 4-amino-4-deoxy-alpha-L-arabinopyranosyl as the glycosyl moiety. It is also related to or classified as polyprenyl glycosyl phosphate.
The molecule <smiles>C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O</smiles> is a 3-oxo-5beta-steroid formed from corticosterone by reduction across the C4-C5 double bond. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 21-hydroxy steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 3-oxo-5beta-steroid and a primary alpha-hydroxy ketone. It derives from a corticosterone. It derives from a hydride of a pregnane.
The molecule <smiles>COC(=O)Nc1nc2cc(ccc2[nH]1)S(=O)c1ccccc1</smiles> is A member of the class of benzimidazoles that is fenbendazole in which the sulfur has been oxidised to the corresponding sulfoxide. It has the role of antinematodal drug. Its functional parent is fenbendazole. It is also related to or classified as sulfoxide . It is also related to or classified as benzimidazoles, carbamate ester.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-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>O=C(NCCSC(=O)C(CC)C(O)CCC)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-]</smiles> is 3-Hydroxy-2-Ethylhexenoic acid Coenzyme A. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@](C)(CO)[C@@H](NC(=O)c4ccccc4)C=C[C@]3(O)CC1=CC[C@]1(C)[C@@]([H])([C@H](C)N(C)C)[C@@H](C[C@@]21C)OC(C)=O</smiles> is Buxalongifolamidine. It has the role of metabolite. It is also related to or classified as steroid alkaloid.
The molecule <smiles>C1=C([C-]=C(C=[N+]1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)C(=O)[S-])C(=[SH+])O.[Ni]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of Ni(II)-pyridinium-3,5-bisthiocarboxylic acid mononucleotide; major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a Ni(II)-pyridinium-3,5-bisthiocarboxylic acid mononucleotide.
The molecule <smiles>CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1</smiles> is A malonate ester that is diisopropyl malonate in which the two methylene hydrogens at position 2 are replaced by a 1,3-dithiolan-2-ylidene group. An insecticide and fungicide used to control a range of diseases including Pyricularia oryzae, Helminthosporium sigmoideum and Fusarium nivale. It has the role of insecticide. It has the role of environmental contaminant. It has the role of phospholipid biosynthesis inhibitor. It has the role of antifungal agrochemical. Its functional parent is malonic acid. It is also related to or classified as isopropyl ester . It is also related to or classified as malonate ester, dithiolanes.
The molecule <smiles>[Li+].[Li+].[Li+].C1=CC(=C(C=C1C(=O)[O-])C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4S(=O)(=O)[O-])N)S(=O)(=O)[O-])C(=O)O</smiles> is a fluorescent dye derived from a 3,6-diaminoxanthenium-4,5-disulphate. It has a role as a fluorochrome. It is a member of xanthenes and a lithium salt. It contains an Alexa Fluor 480(3-). It derives from a fluorescin.
The molecule <smiles>[O+]=1C=2C(C(OC)=C(O)C(O)C2)C=CC1C3=CC(O)=C(OC)C=C3</smiles> is 5,4'-Dimethyl-6-hydroxyluteolinidin. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[O-][N+](=O)c1ccc(NCc2ccccc2)c2nonc12</smiles> is 7-benzylamino-4-nitrobenz-2-oxa-1,3-diazole. It has the role of fluorochrome. It is also related to or classified as benzoxadiazole.
The molecule <smiles>CC(C)NC(=O)C1=NOC(=C1)C2=CC=C(C=C2)Br</smiles> is 5-(4-bromophenyl)-N-propan-2-yl-3-isoxazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>CC1=C(C=C(C=C1)C(=O)NC2CC2)C3=C(C=C(C=C3)C4=NN=C(O4)C)C</smiles> is a member of the class of biphenyls that is biphenyl in which one of the phenyl groups is substituted at positions 2and 4 by a methyl and a 5-methyl-1,3,4-oxadiazol-2-yl groups, respectively, while the other phenyl group is substituted at positions 2 and 5 by a methyl and an N-(cyclopropyl)aminocarbohyl group, respectively. An inhibitor of p38-alpha MAP kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of biphenyls, a member of 1,3,4-oxadiazoles, a monocarboxylic acid amide, a member of cyclopropanes and a ring assembly.