mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O</smiles> is an oxopurine that is theophylline bearing a 2,3-dihydroxypropyl group at the 7 position. It has broncho- and vasodilator properties, and is used in the treatment of asthma, cardiac dyspnea, and bronchitis. It is also an ingredient in preparations that have been promoted for coughs. It has a role as a bronchodilator agent, a vasodilator agent, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and a muscle relaxant. It is an oxopurine and a member of propane-1,2-diols.
The molecule <smiles>C1=CC(=CC=C1)C#CC=2C3=C(C(CC2)(C)C)C=CC(/C=C/C4=CC=C(C(=O)O)C=C4)=C3</smiles> is A member of the class of dihydronaphthalenes that is 1,2-dihydronaphthalene which is substituted at positions 1, 1, 4, and 6 by methyl, methyl, phenylethynyl, and 2-(p-carboxyphenyl)vinyl groups, respectively (the E isomer). It has the role of retinoic acid receptor antagonist.   It is also related to or classified as acetylenic compound . It is also related to or classified as benzoic acids, stilbenoid, dihydronaphthalenes.
The molecule <smiles>[C@H]1(CC/C(/C)=C/COP(OP(=O)(O)O)(=O)O)C(C)=CC[C@@]2([C@]1(C)CCCC2(C)C)[H]</smiles> is A diterpenyl phosphate that is the O-diphospho derivative of (5S,9S,10S,13E)-labda-7,13-dien-15-ol. It is a conjugate acid of (5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate(3-). It is also related to or classified as labdane diterpenoid, diterpenyl phosphate.
The molecule <smiles>[C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@H](OC)[C@@H](CC[C@]13CO3)OC(/C=C/C=C/C=C/C=C/C(=O)O)=O</smiles> is A meroterpenoid resulting from the formal condensation of the hydroxy group of fumagillol with the carboxylic acid group of (all-E)-deca-2,4,6,8-tetraenedioic acid. Originally isolated from the fungus Aspergillus fumigatus, it is used for the control of Nosema infection in honey bees. It has the role of antimicrobial agent. It has the role of antiprotozoal drug. It has the role of antibacterial drug. It has the role of angiogenesis inhibitor. It has the role of methionine aminopeptidase 2 inhibitor. It has the role of fungal metabolite. Its functional parent is fumagillol. Its functional parent is (all-E)-deca-2,4,6,8-tetraenedioic acid.      It is also related to or classified as carboxylic ester . It is also related to or classified as spiro-epoxide, organooxygen heterocyclic antibiotic, dicarboxylic acid monoester, meroterpenoid, antibiotic antifungal drug.
The molecule <smiles>CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is citroside B. It has the role of metabolite. It is also related to or classified as allenes . It is also related to or classified as terpene glycoside.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)CCC5=CC(=O)CC[C@]35C</smiles> is a steroid glucuronide anion that is the conjugate base of epitestosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It derives from an epitestosterone. It is a conjugate base of an epitestosterone 17-O-(beta-D-glucuronide).
The molecule <smiles>CC1=CC[C@]2(C[C@@H]([C@]([C@@H]2CC1)(C(C)C)O)O)C</smiles> is a sesquiterpenoid that is 1,2,3,3a,4,5,8,8a-octahydroazulene substituted by hydroxy groups, isopropyl and methyl groups at positions 1, 2, 1, 3a and 6 respectively. It is isolated from the culture broth of Gliocladium virens and exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a sesquiterpenoid, a carbobicyclic compound, a secondary alcohol and a tertiary alcohol.
The molecule <smiles>CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4C(=O)C(=C(C(=O)[C@]4(C3=O)O)C(=O)N)O)O)O</smiles> is a member of the class of tetracyclines that is anhydrotetracycline in which the dimethylamino group at position 4 has been replaced by a keto group. It has a role as a bacterial metabolite. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It derives from an anhydrotetracycline. It is a conjugate acid of a 4-de(dimethylamino)-4-oxoanhydrotetracycline(1-).
The molecule <smiles>CC(=O)NCC[C@@H](C(=O)[O-])[NH3+]</smiles> is zwitterionic form of N(4)-acetyl-L-2,4-diaminobutyric acid having an anionic carboxy group and a protonated nitrogen. It is a tautomer of a N(4)-acetyl-L-2,4-diaminobutyric acid.
The molecule <smiles>Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1</smiles> is lansoprazole. It has the role of EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor. It has the role of anti-ulcer drug. It is also related to or classified as sulfoxide . It is also related to or classified as benzimidazoles, pyridines.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9S,10R)-16-[[(cyclohexylamino)-oxomethyl]amino]-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-9-yl]methyl]-1-methyl-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>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]1(CC[C@]2(C)[C@@H](O)CCC(=C)[C@@]12[H])[C@@H](O)C(C)C</smiles> is (1R,3aS,4S,7aR)-1-((S)-1-hydroxy-2-methylpropyl)-3a-methyl-7-methyleneoctahydro-1H-inden-4-ol. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1C[C@]3(C(=O)NC4=C3C=CC(=C4CC=C(C)C)O)C(C=C)(C)C)CCC2</smiles> is Asperochramide B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C([C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O)O</smiles> is the L-enantiomer of glucitol. It has a role as a Saccharomyces cerevisiae metabolite. It is an enantiomer of a D-glucitol.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O)CO)O)O</smiles> is an amino trisaccharide comprising two alpha-N-acetylneuraminyl residues joined by a (2->8)-linkage and attached in turn by a (2->3)-linkage to beta-D-galactose.
The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)CO)C)O)F)C</smiles> is dexamethasone in which the hydroxy group at the 17alpha position is substituted by hydrogen. A synthetic corticosteroid with glucocorticoid activity, it is used as an anti-inflammatory and anti-pruritic in the treatment of various skin disorders, including skin allergies and psoriasis. It has a role as an anti-inflammatory drug and an antipruritic drug. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a glucocorticoid, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone.
The molecule <smiles>C1=CC=C2C(=C1)C(C/C(=N\OS(O)(=O)=O)/S[C@]3([C@]([C@@]([C@]([C@](CO)([H])O3)([H])O)([H])O)([H])O)[H])=CN2</smiles> is A glucosinolate that is the conjugate base of indolylmethylglucosinolic acid. It is also related to or classified as glucosinolate .
The molecule <smiles>[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)C(O)=O</smiles> is A monocarboxylic acid that is prop-2-enoic acid which is substituted at position 2 by a 4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group (the 1S,4R,4aS,8aR diastereoisomer). It is a sesquiterpenoid precursor of artemisinin, obtained from sweet wormwood, Artemisia annua. It has the role of metabolite. Its functional parent is (+)-artemisinic alcohol. It is a conjugate acid of (+)-artemisinate. It is also related to or classified as octahydronaphthalenes, monocarboxylic acid, sesquiterpenoid, carbobicyclic compound.
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)CC3=CC=CC=C3)C</smiles> is N-[(4S,7S,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]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]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)NC3=CC=CC=C3F</smiles> is (5S,6R,9R)-N-(2-fluorophenyl)-5-methoxy-14-[(2-methoxy-1-oxoethyl)amino]-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>NCC(CC(O)=O)c1ccc(Cl)cc1</smiles> is A monocarboxylic acid that is butanoic acid substituted by an amino group at position 4 and a 4-chlorophenyl group at position 3. It acts as a central nervous system depressant, GABA agonist and muscle relaxant. It has the role of central nervous system depressant. It has the role of muscle relaxant. It has the role of GABA agonist. It is also related to or classified as monocarboxylic acid, gamma-amino acid, primary amino compound, monochlorobenzenes.
The molecule <smiles>ON(CCCP(O)(O)=O)C=O</smiles> is propylphosphonic acid in which one of the hydrogens at position 3 is substituted by a formyl(hydroxy)amino group. An antibiotic obtained from Streptomyces lavendulae, it specifically inhibits DXP reductoisomerase (EC 1.1.1.267), a key enzyme in the non-mevalonate pathway of isoprenoid biosynthesis. It has the role of antimicrobial agent. It has the role of bacterial metabolite. It has the role of EC 1.1.1.267 (1-deoxy-D-xylulose-5-phosphate reductoisomerase) inhibitor. It is also related to or classified as hydroxamic acid, phosphonic acids.
The molecule <smiles>CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C</smiles> is a sulfonamide, a N-acylurea and a N-sulfonylurea. It has a role as a hypoglycemic agent and an insulin secretagogue.
The molecule <smiles>[H][C@@]12C[C@@H](CC[C@@]1(C)[C@H](O)CC[C@@]2(C)O)C(C)=C</smiles> is cyperusol C. It has the role of metabolite. It is also related to or classified as eudesmane sesquiterpenoid.
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C3=NC4=CC=CC=C4O3</smiles> is a sulfonamide that is 4-methylbenzenesulfonamide in which one of the hydrogens attached to nitrogen atom is replaced by a 2-(1,3-benzoxazol-2-yl)phenyl group. It is a member of 1,3-benzoxazoles and a sulfonamide.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OP(=O)([O-])[O-])CO)O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of maltose 1-phosphate; major species at pH 7.3. It is a conjugate base of a maltose 1-phosphate.
The molecule <smiles>CC1=C(C(C[C@@H](C1)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C3=C(C[C@H](CC3(C)C)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)C)\\C)\\C)/C)/C</smiles> is a beta-D-glucoside that is zeaxanthin in which both hydroxy groups have been converted to the corresponding glucosides. It is one of the most polar carotenoids found in nature (solubility in water is 800 ppm, compared with only 12.6 ppm for zeaxanthin itself). It is a beta-D-glucoside and a carotenoid. It derives from a zeaxanthin.
The molecule <smiles>OC(=O)CCCCCNC(=O)CCCC(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> is A monocarboxylic acid amide  compound having an N-(5-carboxypentyl) substituent and a C-[4-(4-nitrophenoxy)-4-oxobutyl)] substituent. Its functional parent is 6-aminohexanoic acid.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as carboxylic ester . It is also related to or classified as monocarboxylic acid, C-nitro compound.
The molecule <smiles>[H][C@@]12C[C@@](O)(CC[C@@]1(C)[C@H](O)CCC2=C)C(C)C</smiles> is 4(15)-eudesmene-1beta,7alpha-diol. It has the role of metabolite. It is also related to or classified as eudesmane sesquiterpenoid.
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is an oxo-5beta-cholanic acid in which three oxo substituents are located at positions 3, 7 and 12 on the cholanic acid skeleton. It has a role as a gastrointestinal drug. It is an oxo-5beta-cholanic acid, a 7-oxo steroid, a 12-oxo steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 3,7,12-trioxo-5beta-cholan-24-oate.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC)C</smiles> is 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CC2NCCCN2C1</smiles> is an azabicycloalkane that consists of a hexahydropyrimidine ring fused with a cyclopentane ring at positions 2 and 3. It has a role as a metabolite.
The molecule <smiles>O1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](N[C@H]6C=C([C@@H](O)[C@@H]([C@H]6O)O)CO)[C@@H]([C@H]5O)O)C)[C@@H]([C@H]4O)O)CO</smiles> is Acarviostatin I03. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 34:1 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z-octadecenoyl (oleoyl) respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 34:1 and a 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine. It derives from a hexadecanoic acid and an oleic acid.
The molecule <smiles>C1CCNC(C1)C(=O)[O-]</smiles> is a piperidinecarboxylate that is the conjugate base of pipecolic acid. It has a role as a human metabolite. It is a conjugate base of a pipecolic acid.
The molecule <smiles>CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC</smiles> is a phosphatidylcholine 13:0 in which the acyl groups at positions 1 and 2 are specified as heptanoyl and hexanoyl respectively. It derives from a heptanoic acid and a hexanoic acid.
The molecule <smiles>OC1Oc2cc(O)ccc2N(O)C1=O</smiles> is A cyclic hydroxamic acid that consists of 1,4-benzoxazine bearing three hydroxy substituents at positions 2, 4 and 7 as well as an oxo group at position 3.  It is also related to or classified as lactol . It is also related to or classified as cyclic hydroxamic acid, benzoxazine.
The molecule <smiles>[H][C@]12[C@H](O)[C@H](CC[C@]1(C)[C@H](O)CCC2=C)C(C)C</smiles> is (1R,2R,4aS,5R,8aR)-2-isopropyl-4a-methyl-8-methylenedecahydronaphthalene-1,5-diol. It has the role of metabolite. It is also related to or classified as eudesmane sesquiterpenoid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is (3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@@H](C)CO</smiles> is LSM-21408. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>[B-]1(N2C(=CC(=C2C(C3[N+]1=C(C=C3C)C)C)C)C)(F)F</smiles> is a BODIPY dye in which the 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene skeleton is substituted at positions 1, 3, 5, 7, and 8 by methyl groups. It is used as a stain for neutral lipds and as a tracer for oil and other nonpolar lipids.
The molecule <smiles>O1[C@H](O[C@@H]2C(=C[C@H](N[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3C)[C@@H]([C@H]2O)O)CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H]8O[C@@H]([C@@H](N[C@H]9C=C([C@@H](O[C@H]%10O[C@@H]([C@@H](O[C@H]%11O[C@@H]([C@@H](N[C@H]%12C=C([C@@H](O)[C@@H]([C@H]%12O)O)CO)[C@@H]([C@H]%11O)O)C)[C@@H]([C@H]%10O)O)CO)[C@@H]([C@H]9O)O)CO)[C@@H]([C@H]8O)O)C</smiles> is Acarviostatin III03. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>C1CC(=O)C2=CC=CC=C2C1=NC3=CC(=C(C(=C3)Cl)O)Cl</smiles> is a member of the class of imines that is 2,3-dihydro-1,4-naphthoquinone imine in which the imine hydrogen has been replaced by a 3,5-dichloro-4-hydroxyphenyl group. It is a member of tetralins, an imine, a chlorophenol and a dichlorobenzene.
The molecule <smiles>OCC(CO)OP([O-])(=O)[O-].[Na+].[Na+].O.O.O.O</smiles> is A hydrate that is the tetrahydrate form of sodium glycerol 2-phosphate. It is also related to or classified as hydrate.
The molecule <smiles>C(CO)[NH+](CCO)CCS(=O)(=O)[O-]</smiles> is a BES and a 1,1-diunsubstituted alkanesulfonate. It is a conjugate acid of a 2-[bis(2-hydroxyethyl)amino]ethanesulfonate. It is a tautomer of a 2-[bis(2-hydroxyethyl)amino]ethanesulfonic acid.
The molecule <smiles>OC(=O)CNC(=O)CCCC(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> is A glycine derivative whose structure comprises a glycine core carrying an N-[5-(p-nitrophenoxy)-5-oxopentanoyl] substituent.  It is also related to or classified as carboxylic ester . It is also related to or classified as glycine derivative, C-nitro compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C</smiles> is 1-cyclohexyl-3-[(3S,9S,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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12CC[C@@](C)(O)[C@]1([H])C=C(CC[C@]2(C)O)C(C)C</smiles> is (-)-alismoxide. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CN(C)S(=O)(=O)N(C1=CC=CC=C1)SC(F)(Cl)Cl</smiles> is a member of the class of sulfamides that is sulfamide in which the hydrogens attached to one of the nitrogens are replaced by methyl groups, while those attached to the other nitrogen are replaced by a phenyl and a [dichloro(fluoro)methyl]sulfanediyl group. A fungicide introduced in 1965 and used in the cultivation of fruit and vegetables, as well as in wood preservatives, it is no longer approved for use in the European Union. It has a role as an acaricide and an antifungal agrochemical. It is a member of sulfamides, an organofluorine compound, an organochlorine compound and a phenylsulfamide fungicide. It derives from a sulfamide.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4-(dimethylamino)-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CC[NH+]=C(N)N)C[NH3+]</smiles> is the dication resulting from deprotonation of the amino and guanidino groups of agmatine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of an agmatine.
The molecule <smiles>CCCC[N+]1=C(C2=C(C=C1)C3=CC=CC=C3N2CC4=CC=CC=C4)C5=CC=CC=C5Cl</smiles> is an organic cation that is DH334 lacking the bromide couterion. It has a role as an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor.
The molecule <smiles>CCCC(=O)OCOP(=O)(OCOC(=O)CCC)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)O)O</smiles> is a phosphatidylinositol trisphosphate that is 1D-myo-inositol 1,4,5-trisphosphate in which all all six phosphate hydrogens have been replaced by butyryloxymethyl groups. It is a cell-permeant analogue of inositol 1,4,5-trisphosphate and an agonist of the inositol 1,4,5-trisphosphate receptor. It has a role as an IP3 receptor agonist. It derives from a 1D-myo-inositol 1,4,5-trisphosphate.
The molecule <smiles>OC(=O)CNC(=O)CCCC(=O)OCc1ccc(cc1)[N+]([O-])=O</smiles> is A glycine derivative whose structure comprises a glycine core carrying an N-[5-(p-nitrobenzyloxy)-5-oxopentanoyl] substituent.  It is also related to or classified as carboxylic ester . It is also related to or classified as glycine derivative, C-nitro compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9S,10R)-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-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2CCC2)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-(cyclobutylmethyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>O[C@H](Cc1ccc(O)cc1)C([O-])=O</smiles> is (R)-3-(4-hydroxyphenyl)lactate. It is also related to or classified as 3-(4-hydroxyphenyl)lactate . It is also related to or classified as (2R)-2-hydroxy monocarboxylic acid anion .
The molecule <smiles>[H][C@]12CCC(=O)[C@@]1([H])[C@]2([H])[C@@H](CCC(C)=O)C(C)C</smiles> is Saniculamoid D. It has the role of metabolite. It is also related to or classified as cyclohexanones.
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](NC(C)=O)[C@H]1O</smiles> is A dTDP-sugar having 3-acetamido-3,6-dideoxy-alpha-D-galactopyranose (3-amino-3-deoxy-alpha-D-fucopyranose) as the sugar component. Its functional parent is 3-amino-3,6-dideoxy-alpha-D-galactopyranose. It is a conjugate acid of dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose(2-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>C1CCN2C(=O)SC(=NC3=CC(=C(C=C3F)Cl)SCC(=O)O)N2C1</smiles> is a thiadiazolopyridazine that is 3-iminotetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-1-one in which the exocyclic nitrogen has been substituted by a 5-[(carboxymethyl)thio]-4-chloro-2-fluorophenyl group. A protoporphyrinogen oxidase inhibitor, it is used (usually as the corresponding methyl ester proherbicide, fluthiacet-methyl) for the control of broad-leaved weeds in crops such as maize and soya. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is an organic sulfide, a monocarboxylic acid, a member of monochlorobenzenes, a member of monofluorobenzenes and a thiadiazolopyridazine.
The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a 3alpha-hydroxy steroid, a 6alpha-hydroxy steroid, a 7alpha-hydroxy steroid and an amino sulfonic acid. It derives from a cholic acid. It is a conjugate acid of a taurohyocholate.