mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CN1[C@H]2CC[C@@H]1[C@H](C(=O)C2)C(=O)OC</smiles> is the methyl ester of (1R,2R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid (ecgonone). It is a tropane alkaloid, a cyclic ketone, a methyl ester, an organic heterobicyclic compound and a tertiary amino compound. It is a conjugate base of an ecgononium methyl ester(1+).
The molecule <smiles>CC(=C)[C@@H]1CC\C(C)=C\CC\C(C)=C/C1</smiles> is the (-)-isomer of helminthogermacrene. It has the role of animal metabolite. It is also related to or classified as helminthogermacrene .
The molecule <smiles>[O-]c1ccc2c(c1)occ(-c1ccccc1)c2=O</smiles> is an organic anion that is the major structure at pH 7.3 of 7-hydroxyisoflavone. It is also related to or classified as organic anion.
The molecule <smiles>[28Si]</smiles> is the stable isotope of silicon with relative atomic mass 27.9769265. The most abundant (92.23 atom percent) isotope of naturally occurring silicon.
The molecule <smiles>CCN(CC)C(C)C(=O)C1=CC=CC=C1</smiles> is an aromatic ketone that is propiophenone in which one of the hydrogens alpha- to the carbonyl is substituted by a diethylamino group. A central stimulant and indirect-acting sympathomimetic, it is an appetite depressant and is used as the hydrochloride as an anoretic in the short term management of obesity. It has a role as an appetite depressant. It is a tertiary amine and an aromatic ketone. It derives from a propiophenone.
The molecule <smiles>O=C(O)C1=CC=2C=C(C=CC2C(=C1)C=3C=CC(=CC3)C4(O)C5CNCC4C5)C6=CC=C(C=C6)C(F)(F)F</smiles> is A member of the class of naphthoic acids that is 2-naphthoic acid substituted by 4-[(1R,5S,6r)-6-hydroxy-3-azabicyclo[3.1.1]heptan-6-yl]phenyl and 4-(trifluoromethyl)phenyl groups at positions 4 and 7, respectively. It is a P2Y14 receptor antagonist that reverses chronic neuropathic pain in a mouse model. It has the role of P2Y14 receptor antagonist. It has the role of analgesic.   It is also related to or classified as tertiary alcohol . It is also related to or classified as monocarboxylic acid, naphthoic acid, bridged compound, secondary amino compound, (trifluoromethyl)benzenes.
The molecule <smiles>CC(C)CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 7-methyl-3-oxooctanoic acid. Its functional parent is octanoyl-CoA. Its functional parent is 7-methyl-3-oxooctanoic acid. It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as methyl-branched fatty acyl-CoA.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC[C@H](CC(=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)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoyl-CoA(4-).
The molecule <smiles>C1=C(NC2=C(C(=C3C=C(N=C3C2=C1C(=O)O)C(=O)O)O)O)C(=O)O</smiles> is a pyrroloquinoline having hydroxy groups at the 4- and 5-positions and carboxy groups at the 2-, 7- and 9-positions. It is a tricarboxylic acid and a pyrroloquinoline cofactor. It is a conjugate acid of a pyrroloquinoline quinol(3-) and a pyrroloquinoline quinol(4-).
The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1O)/C=C(/CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\\C)\\C)OC(=O)/C=C/C4=CC=CC=C4</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid and a cinnamate ester.
The molecule <smiles>Nc1cc(ccc1O)C([O-])=O</smiles> is the conjugate base of 3-amino-4-hydroxybenzoic acid; major species at pH 7.3. It is also related to or classified as monohydroxybenzoate, aromatic amino-acid anion.
The molecule <smiles>C1C2(CN1C(=O)C3=CN=CC=C3)[C@@H]([C@@H](N2CC4=CC=C(C=C4)Cl)CO)C5=CC=CC=C5</smiles> is [(2R,3R)-1-[(4-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(3-pyridinyl)methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C/C(=C\\C=C\\C(C)(C)O)/C=C/C(=O)/C(=C/1\\C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)O)OC(=O)C)C)C)/C</smiles> is a tricyclic triterpenoid of the isomalabaricane group. It has a role as a metabolite and an antineoplastic agent. It is a tricyclic triterpenoid, an enone, a dioxo monocarboxylic acid and an acetate ester. It is a conjugate acid of a globostellatate A(1-).
The molecule <smiles>C[C@@H]1[C@@H]([C@H](O[C@@H]1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C</smiles> is a lignan that consists of a 3,4-dimethyloxolane ring substituted by 4-hydroxyphenyl groups at positions 2 and 5 respectively (the 2S,3R,4S,5S-stereoisomer). Isolated from the roots of Krameria lappacea, it exhibits anti-inflammatory activity. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor, an anti-inflammatory agent and a plant metabolite. It is a lignan, a member of phenols and a member of oxolanes.
The molecule <smiles>CC(=O)C12C3=C([C@@](C(=N3)CC4=C(C(=C(N4)CC5=C([C@](C(=N5)/C=C(\\N1)/[C@H]([C@]2(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O</smiles> is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which four methyl groups have been introduced at positions 2, 7, 17 and 20 of the tetrapyrrole framework, together with ring contraction of the framework forming a bond between C-1 and C-19, leaving C-20 as part of an acetyl group bonded to C-1. It is a conjugate acid of a precorrin-4(8-).
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3OC(C(O)C(O)C3O)CO)C=C4OC(CC(=O)C4=C2O)C5=CC=C(O)C=C5)CO</smiles> is Carthamidin 6,7-diglucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C)[C@@H](C)CO</smiles> is 3-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)O)OC(=O)C[C@H](C4=CC=CC=C4)N(C)C)C)O)OC(=O)C</smiles> is a diterpene alkaloid and potent cardiotoxin that is found in the leaves and berries of the European yew (Taxus baccata). It has a role as a cardiotoxic agent. It is an enone, a carbotricyclic compound, an acetate ester, a secondary alcohol, a tertiary alcohol, a homoallylic alcohol, a diterpene alkaloid and a tertiary amino compound.
The molecule <smiles>C[C@@H]1C[C@@H]2[C@H](O2)/C=C\\C=C\\C(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1</smiles> is an antifungal macrolactone antibiotic, obtained from Diheterospora chlamydosporia and Chaetomium chiversii that inhibits protein tyrosine kinase and heat shock protein 90 (Hsp90). It has a role as a tyrosine kinase inhibitor, an antifungal agent and a metabolite. It is a macrolide antibiotic, an epoxide, an enone, a cyclic ketone, a member of phenols and a member of monochlorobenzenes.
The molecule <smiles>O1C(C(O)C(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)COC6OC(C(O)C(O)C6O)C</smiles> is Kaempferol 2G-coumaroylrutinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O=C1C(=O)C2=C(O)C=CC=C2C(=C1C3=C(OC)C=C(C)C=C3C(=O)OC)O</smiles> is WS-5995 D. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6R,7R,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1CCCNCC1</smiles> is an azacycloalkane that is cycloheptane in which one of the carbon atoms is replaced by a nitrogen atom. It is a member of azepanes, an azacycloalkane and a saturated organic heteromonocyclic parent.
The molecule <smiles>C1=CC(=CC=C1CCNCC2=CC(=C(C=C2)O)O)O</smiles> is a phenethylamine alkaloid that is tyramine in which one of the amino hydrogens has been replaced by a 3,4-dihydroxybenzyl group. It has a role as a plant metabolite. It is a phenethylamine alkaloid, a polyphenol, a secondary amino compound and a member of catechols. It derives from a tyramine. It is a conjugate base of a norbelladine(1+).
The molecule <smiles>C[n+]1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> is 7-methylguanosine 5'-phosphate(1+). Its functional parent is guanosine 5'-monophosphate. It is a conjugate acid of N(7)-methylguanosine 5'-phosphate. It is also related to or classified as purine ribonucleoside 5'-monophosphate.
The molecule <smiles>CC1=C(C(=CC=C1)C)NC2=NCCCS2</smiles> is a methyl benzene that is 1,3-dimethylbenzene which is substituted by a 5,6-dihydro-4H-1,3-thiazin-2-ylnitrilo group at position 2. It is an alpha2 adrenergic receptor agonist and frequently used in veterinary medicine as an emetic and sedative with analgesic and muscle relaxant properties. It has a role as an emetic, an alpha-adrenergic agonist, a sedative, a muscle relaxant and an analgesic. It is a methylbenzene, a 1,3-thiazine and a secondary amino compound. It is a conjugate base of a xylazine(1+).
The molecule <smiles>C([C@H](CSC(CCO)(C)C)[NH3+])(=O)[O-]</smiles> is A S-alkyl-L-cysteine zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of felinine. Major microspecies at pH 7.3. It is also related to or classified as S-alkyl-L-cysteine zwitterion .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO</smiles> is an oxysterol that is cholesterol which is substituted by hydroxy groups at the 7alpha and 26 positions. It has the role of human metabolite. Its functional parent is cholesterol. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid .  It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as triol, 26-hydroxy steroid, oxysterol.
The molecule <smiles>C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]</smiles> is an organic chloride salt. It has a role as a herbicide and a photosystem-I inhibitor. It contains a paraquat.
The molecule <smiles>C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O</smiles> is a quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by hydroxy groups at C-4 and C-8. It has a role as a metabotropic glutamate receptor agonist, an iron chelator, a vesicular glutamate transport inhibitor and an animal metabolite. It is a quinolinemonocarboxylic acid and a dihydroxyquinoline. It is a conjugate acid of a xanthurenate.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A glycosyl alditol consisting of alpha-L-fucopyranosyl and N-acetyl-D-glucosaminitol residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is alpha-L-fucose. Its functional parent is N-acetyl-D-glucosaminitol. It is also related to or classified as acetamides, glycosyl alditol.
The molecule <smiles>S1S[C@@]23N([C@@H]4C(OC(=O)C(C(O)C(CC)C)C)C=COC=C4C2)C([C@@]5(S1)N([C@@H]6[C@@H](OC(=O)C(C(O)C(CC)C)C)C=COC=C6C5)C3=O)=O</smiles> is SCH-64875. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=C2C(C(=O)C[C@H](O2)C3=CC=C(C=C3)O)=C(O)C(=C1OC)O</smiles> is (2S)-carthamidin-7-methyl ether. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as (2S)-flavan-4-one . It is also related to or classified as monomethoxyflavanone, trihydroxyflavanone.
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)C4=CC=CC(C4O)O)O</smiles> is an aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,3-dihydroxy-2,3-dihydrobenzoic acid. It derives from a benzoyl-CoA and a 2,3-dihydroxy-2,3-dihydrobenzoic acid. It is a conjugate acid of a 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA(4-).
The molecule <smiles>C[C@H](/C=C/C[C@H]1CO[C@H]([C@@H]([C@@H]1O)O)[C@@H](/C(=C/C(=O)OCCCCCCCC(=O)NC2=C3C(=CS(=O)(=O)S3)NC2=O)/C)O)[C@H](C)O</smiles> is a sulfone produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is a sulfone, an enoate ester and a lactam.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O</smiles> is trianion of UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronic acid arising from deprotonation of carboxylic acid and diphosphate functions. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)O)OC</smiles> is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens has been replaced by an (o-carboxybenzyl)sulfonyl group, while a hydrogen attached to the other nitrogen has been replaced by a 4,6-dimethoxypyrimidin-2-yl group. An acetolactate synthase inhibitor, it is used (particularly as its methyl ester, bensulfuron-methyl) as a herbicide for the control of a variety of both annual and perennial weeds in crops, particularly wheat and rice. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a N-sulfonylurea, an aromatic ether, a member of pyrimidines and a member of benzoic acids.
The molecule <smiles>C1=CC(=C(C=C1O)O)S(=O)(=O)O</smiles> is a dihydroxybenzenesulfonic acid that is resorcinol in which a hydrogen para- to one of the hydroxy groups is replaced by a sulfonic acid group. It has a role as a metabolite. It derives from a resorcinol.
The molecule <smiles>CC(C)NC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)CC3=CN=CC=C3)C4=CC=CC=C4)CO</smiles> is (2S,3R)-2-(hydroxymethyl)-6-[1-oxo-2-(3-pyridinyl)ethyl]-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O</smiles> is the ring-opened aldehydo-form of D-galactose 6-phosphate. It has the role of metabolite. Its functional parent is aldehydo-D-galactose. It is a conjugate acid of aldehydo-D-galactose 6-phosphate(2-). It is also related to or classified as D-galactose 6-phosphate.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(O)=C3C(OC(=CC3=O)C4=CC(O)=C(O)C=C4)=CC2OC)CO</smiles> is Pedaliin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H](CO)N</smiles> is an amino alcohol that is L-alanine in which the carboxy group has been reduced to the corresponding alcohol. It is an amino alcohol, a primary alcohol and a primary amino compound. It is a conjugate base of a (S)-2-aminopropan-1-ol(1+).
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=O)/C)/C</smiles> is an apo carotenoid triterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'-position. It is an enal and an apo carotenoid triterpenoid.
The molecule <smiles>C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C</smiles> is a cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aS,7S,7aR-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It is an aphid sex pheromone and cat attractant, and exhibits antibacterial, antifungal, and analgesic properties. It has a role as a pheromone, a plant metabolite, an insect attractant, an analgesic, an insect repellent, an antibacterial agent and an antifungal agent. It is an iridoid monoterpenoid and a cyclopentapyran.
The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)NC5=CC=CC=C5</smiles> is (6S,7S,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-phenyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC(=O)[C@@H]1O</smiles> is an aldonolactone phosphate comprising D-glucono-1,5-lactone having the phosphate group at the 6-position. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is D-glucono-1,5-lactone. It is a conjugate acid of 6-O-phosphonato-D-glucono-1,5-lactone(2-). It is also related to or classified as aldonolactone phosphate.
The molecule <smiles>CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC</smiles> is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 2-(5-methoxy-1H-indol-3-yl)ethyl group. It is a hormone secreted by the pineal gland in humans. It has a role as a hormone, an anticonvulsant, an immunological adjuvant, a radical scavenger, a central nervous system depressant, a human metabolite and a mouse metabolite. It is a member of acetamides and a member of tryptamines. It derives from a tryptamine.
The molecule <smiles>C1=CC=C(C=C1)C(=N)N</smiles> is a carboxamidine that is benzene carrying an amidino group. It has a role as a serine protease inhibitor. It is a member of benzenes and a carboxamidine. It derives from a benzoic acid.
The molecule <smiles>CC(=O)C(=O)[C@@H](O)CO</smiles> is pentane substituted at the 2- and 3-positions by oxo groups, at the 4- and 5-positions by hydroxy groups and with S stereoconfiguration at C-4. It has the role of Escherichia coli metabolite. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as alpha-diketone.
The molecule <smiles>C1C2=CC=CC=C2C2=CC=CC=C12</smiles> is an ortho-fused tricyclic hydrocarbon that is a major component of fossil fuels and their derivatives. It is also related to or classified as ortho-fused polycyclic arene, ortho-fused tricyclic hydrocarbon.
The molecule <smiles>CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O.O</smiles> is a hydrate of cephalexin consisting of equimolar amounts of hydrate and cephalexin. It has a role as an antibacterial drug. It contains a cephalexin.
The molecule <smiles>C[C@@]1(C[C@@]2([C@@H](CC(=O)O2)OO1)C)CCCCCCCCCCCCC3=CC=CC=C3</smiles> is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.
The molecule <smiles>C(C(C(C1(C(N(C2=C(N1O)C(=O)NC(=N2)N)O)O)O)O)O)O</smiles> is a member of the class of tetrahydropterins that is 2-amino-6-(1,2,3-trihydroxypropyl)-5,6,7,8-tetrahydropteridin-4-one carrying four additional hydroxy substituents at positions 5, 6, 7 and 8. It is a tetrahydropterin and a member of neopterins.
The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4CCCC4</smiles> is (8S,9S,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[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](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]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A highly branched amino nonasaccharide consisting of a beta-D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. Found on Cry j 1, the major allergen of Cryptomeria japonica pollen.  It is also related to or classified as beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc . It is also related to or classified as amino sugar, glucosamine oligosaccharide, amino nonasaccharide.
The molecule <smiles>C(C[C@@H](CC(=O)NCCC[C@@H](CC(=O)NCCC[C@@H](CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1NC2=[NH+][C@@H]([C@H](N2)[C@@H](C[NH3+])O)C(=O)[O-])CO)OC(=O)N)O)[NH3+])[NH3+])[NH3+])C[NH3+]</smiles> is a primary aliphatic ammonium ion which is obtained from streptothricin D by protonation of the guanidino and amino groups and deprotonation of the carboxylic acid group. It is a primary aliphatic ammonium ion, a monocarboxylic acid anion and a guanidinium ion. It is a conjugate acid of a streptothricin D acid.
The molecule <smiles>CC1=C[C@H]([C@@H](CC1)C(=C)C)C2=C(C=C(C=C2O)CCCCCO)O</smiles> is a hydroxy-cannabidiol that is cannabidiol in which one of the hydrogens at position 5 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a primary alcohol.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(C#N)SC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-Cys(IAN). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a L-Cys(IAN).
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2CO)C(=O)C3CC3)CNC(=O)NC(C)C</smiles> is LSM-39431. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O1[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O)CO</smiles> is an L-talopyranose in which the carbon bearing the anomeric hydroxy group has beta configuration. It is also related to or classified as L-talopyranose .
The molecule <smiles>CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4[C@@H](C(O)=O)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C</smiles> is 13(2)-carboxypyropheophorbide a. It is a conjugate acid of 13(2)-carboxypyropheophorbide a(2-). It is also related to or classified as pheophorbide .
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[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)CO)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)O)O</smiles> is a branched amino pentasaccharide consisting of a linear sequence of two alpha-sialyl residues, a beta-D-galactosyl residue and an N-acetyl-beta-D-glucosamine residue linked respectively (2->8), (2->8) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-glucosaminyl residue. It is the carbohydrate portion of ganglioside GD2. It is an amino pentasaccharide, an amino oligosaccharide and a beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-D-Glc.