mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CO[C@@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](C)[C@H](O)C[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is A tetrasaccharide derivative comprised of abequose, mannose and two glucose residues in linear sequence, connected by alpha-linkages (1->3), (1->3) and (1->4), respectively, and with beta-configuration at the anomeric centre. It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>NC1(CCCC1)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid that is cyclopentane substituted at position 1 by amino and carboxy groups. It has the role of EC 2.5.1.6 (methionine adenosyltransferase) inhibitor. It is also related to or classified as non-proteinogenic alpha-amino acid.
The molecule <smiles>C/C=C\\C=C(\\C(=O)O)/O</smiles> is a monocarboxylic acid that is (2Z,4E)-hexa-2,4-dienoic acid in which the hydrogen at position 2 is replaced by a hydroxy group. It is an enol and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a (2Z,4Z)-2-hydroxyhexa-2,4-dienoate.
The molecule <smiles>COc1cc(OC)c2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 3, methoxy groups at positions 5 and 7 and two isoprenyl groups at positions 2 and 8 respectively. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as polyphenol, aromatic ether, xanthones.
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)CC4CC4</smiles> is 1-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]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-(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>COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=C(C=C2)O)O</smiles> is a member of the class of dihydrochalcones that is the 4'-methyl ether derivative of phloretin. It has a role as a plant metabolite. It derives from a phloretin.
The molecule <smiles>C([C@@H]([C@H](C(=O)[C@@H](C(=O)O)O)O)O)OP(=O)(O)O</smiles> is a ketoaldonic acid derivative that is the 6-(dihydrogen phosphate) derivative of 3-dehydro-L-gulonic acid. It has a role as an Escherichia coli metabolite. It derives from a 3-dehydro-L-gulonic acid. It is a conjugate acid of a 3-dehydro-L-gulonate 6-phosphate.
The molecule <smiles>C1=CC=C(C=C1)CCC(=NO)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxy-3-phenylpropanethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite.
The molecule <smiles>CC(C)(CCC(O)=O)C(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is pentanedioic acid with two methyl groups substituted at position C-2. It has the role of metabolite. It is also related to or classified as alpha,omega-dicarboxylic acid.
The molecule <smiles>CN(C)C(=S)S</smiles> is a member of the class of dithiocarbamic acids that is dimethylcarbamic acid in which both of the oxygens are replaced by sulfur. It is a conjugate acid of a dimethyldithiocarbamate.
The molecule <smiles>O1[C@H](OC2[C@H](O)[C@@H](O)C(O)[C@H]([C@H]2O)O)[C@H](N)[C@@H](O)[C@@H]([C@H]1CO)O</smiles> is X-14847. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>CC(C)=CCc1c(O)cc2oc3c(O)cc(O)c(CC=C(C)C)c3c(=O)c2c1O</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 5 and 7 and two isoprenyl groups at positions 2 and 8 respectively. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as polyphenol, xanthones.
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=C4)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxycyclohexa-1,5-diene-1-carboxylic acid. It derives from a cyclohexa-1,5-diene-1-carbonyl-CoA. It is a conjugate acid of a 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA(4-).
The molecule <smiles>CCCCS([O-])(=O)=O</smiles> is an alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is butyl. It is also related to or classified as 1,1-diunsubstituted alkanesulfonate .
The molecule <smiles>C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)C[C@H]1O</smiles> is A branched pentasaccharide comprised of an alpha-D-glucosyl-(1->4)-beta-D-glucosyl-(1->4)-alpha-D-mannosyl-(1->2)-alpha-D-mannose tetrasaccharide chain, on to the non-reducing mannosyl residue of which is attached an abequosyl residue via a (1->3) linkage. It is also related to or classified as pentasaccharide.
The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)O[C@@]4(CC3)C)C)C</smiles> is an acetate ester, a gamma-lactone, a cyclic terpene ketone, an enone, a limonoid and an organic heterotetracyclic compound. It has a role as a plant metabolite.
The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)c2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c12</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by a geranyl group at position 8, hydroxy groups at positions 1, 3, 5 and 7 and an isoprenyl group at position 2. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as polyphenol, xanthones.
The molecule <smiles>CCCN[C@H]1CCC2=C(C1)SC(=N2)N.Cl.Cl</smiles> is a hydrochloride that is the anhydrous dihydrochloride salt of pramipexole. It has a role as a dopamine agonist and an antiparkinson drug. It contains a pramipexole(2+).
The molecule <smiles>C(CCCCCCC)C(=CC=O)[H]</smiles> is an undecenal in which the C=C bond is located at the 2-3 position.   It is also related to or classified as n-alk-2-enal . It is also related to or classified as undecenal, volatile organic compound.
The molecule <smiles>CCCCC/C=C\\C=C\\C(C/C=C\\CCCCCCC(=O)[O-])OO</smiles> is a hydroperoxyicosatrienoate that is the conjugate base of (8Z,12E,14Z)-11-hydroperoxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroperoxyicosatrienoate and a long-chain fatty acid anion. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of an (8Z,12E,14Z)-11-hydroperoxyicosatrienoic acid.
The molecule <smiles>OC(=O)CNC(=O)Cc1ccccn1</smiles> is an N-acylglycine in which the acyl group is specified as  2-pyridylacetyl. It has the role of metabolite. It is also related to or classified as N-acylglycine . It is also related to or classified as pyridines.
The molecule <smiles>C[C@H](CCC=C(C)C)CCO</smiles> is a citronellol that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7 (the 3R-enantiomer). It is an enantiomer of a (S)-(-)-citronellol.
The molecule <smiles>S1(=O)(=O)C(\C=C/2\[C@]3([C@@]([C@](CC3)([C@@H](CO)C)[H])(CCC2)C)[H])C4=C(C1)CC[C@H](O)C4</smiles> is (6RS)-22-hydroxy-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct. It is also related to or classified as organosulfur heterocyclic compound.
The molecule <smiles>[H][C@]12C\C(C)=C\[C@@H](O)C\C(C)=C\CC\C(C)=C\C[C@]1([H])C(=C)C(=O)O2</smiles> is A cembrane diterpenoid isolated from the soft coral Lobophytum crassum and shown to have anti-inflammatory and antineoplastic activity. It has the role of antineoplastic agent. It has the role of anti-inflammatory agent. It has the role of coral metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as cembrane diterpenoid.
The molecule <smiles>CC(=CCC/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C(=O)[O-])/C)/C)C</smiles> is a monocarboxylic acid anion that is the conjugate base of 4,4'-diaponeurosporenoic acid, obtained by deprotonation of the carboxy group. Major structure at pH 7.3. It is a conjugate base of a 4,4'-diaponeurosporenoic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4</smiles> is 1-[[(3R,9S,10S)-16-[[anilino(oxo)methyl]amino]-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-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CNC1=CC=CC=C1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C3N=C(NC4=O)N)COP(=O)(O)OP(=O)(O)O</smiles> is a purine ribonucleoside 5'-diphosphate that is GDP substituted at the 3' position by an N-methylanthraniloyl group. It has a role as a fluorescent probe. It derives from a GDP and a N-methylanthranilic acid.
The molecule <smiles>Cc1ccccc1C(=O)NCC(O)=O</smiles> is an N-acylglycine that is the ortho-methyl derivative of hippuric acid. It has the role of metabolite. It is also related to or classified as N-acylglycine .
The molecule <smiles>CC1=CC(=CC2=C1C3C4=C(C5=C(C=C4CC(O3)(O2)C)C(C6=C(C5=O)C(=CC(=C6)O)O)(C)C)O)O</smiles> is an organic heterohexacyclic compound that is 6,7,9,16-tetrahydro-14H-6,16-epoxyanthra[2,3-e]benzo[b]oxocin-14-one substituted by hydroxy groups at positions 3, 11, 13 and 15, methyl groups at positions 1 and 4 and geminal methyl groups at position 9 respectively. It is isolated from the fermentation broth of Streptomyces violaceusniger and exhibits moderate antibacterial activity. It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is an organic heterohexacyclic compound, a polyphenol, a bridged compound, an oxacycle and a cyclic ketone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)[O-]</smiles> is an N-acylglycinate that is the conjugate base of N-tetracosanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-tetracosanoylglycine.
The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\C(C)=C\C[C@H](OC(C)=O)\C(C)=C\C[C@@H](OC(C)=O)[C@]1(C)O[C@@]21[H])OC(C)=O</smiles> is A cembrane diterpenoid isolated from Lobophytum michaelae and has been shown to exhibit cytotoxic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as epoxide . It is also related to or classified as gamma-lactone . It is also related to or classified as acetate ester . It is also related to or classified as macrocycle . It is also related to or classified as cembrane diterpenoid.
The molecule <smiles>[H]C(=O)N[C@H]1CO[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](O)[C@H]1O</smiles> is UDP-4-deoxy-4-formamido-beta-L-arabinopyranose. It has the role of Escherichia coli metabolite. Its functional parent is UDP-4-amino-4-deoxy-beta-L-arabinopyranose. It is a conjugate acid of UDP-4-deoxy-4-formamido-beta-L-arabinopyranose(2-). It is also related to or classified as UDP-amino sugar.
The molecule <smiles>C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)[O-].[K+]</smiles> is the potassium salt of clorazepic acid. It has a role as an anxiolytic drug and a prodrug. It contains a clorazepic acid anion.
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is the prostaglandin F that is the 11-epimer of prostaglandin F2alpha. It has the role of human metabolite. Its functional parent is prostaglandin F2alpha. It is a conjugate acid of 11-epi-prostaglandin F2alpha(1-). It is also related to or classified as prostaglandins F .
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)[C@H](CC(=O)O)N)O)N</smiles> is an L-aspartic acid derivative that is the ester obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-aspartic acid derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>CCC(C)(O)C(O)=O</smiles> is A branched-chain fatty acid that is 2-methylbutyric acid substituted at C-2 by a hydroxy group. It has the role of metabolite. Its functional parent is 2-methylbutyric acid. It is also related to or classified as 2-hydroxy fatty acid . It is also related to or classified as branched-chain fatty acid.
The molecule <smiles>C[C@@H]1C(=O)[C@@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O</smiles> is a CDP-sugar and a secondary alpha-hydroxy ketone. It derives from a CDP-D-glucose. It is a conjugate acid of a CDP-4-dehydro-6-deoxy-D-glucose(2-).
The molecule <smiles>[H]C1(O)OC1(CC(O)C(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1</smiles> is A norlignan that is 3-deoxypentodialdo-5,4-oxirose substituted at positions 1 and 4 by 3,4-dihydroxyphenyl groups. It is isolated from the rhizomes of Curculigo crassifolia and exhibits strong radical scavenging activity. It has the role of metabolite. It has the role of radical scavenger. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as tertiary alcohol . It is also related to or classified as epoxide . It is also related to or classified as catechols .   It is also related to or classified as secondary alcohol . It is also related to or classified as norlignan, aromatic ketone.
The molecule <smiles>CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O</smiles> is 1,2,5-Thiadiazole substituted at the 3 position by a 3-(tert-butylamino)-2-hydroxypropoxy group and at the 4 position by a morpholin-4-yl group. The (S)-(-) enantiomer, also known as timolol, is a beta-adrenergic antagonist and is used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine. It is a member of thiadiazoles and a member of morpholines. It derives from a hydride of a 1,2,5-thiadiazole.
The molecule <smiles>C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C</smiles> is a cholanic acid conjugate anion that is the conjugate base of 7-oxoglycolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a 7-oxoglycolithocholic acid.
The molecule <smiles>C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54</smiles> is a piperazine compound having 1,2-benzothiazol-3-yl- and 2-(6-chloro-1,3-dihydro-2-oxindol-5-yl)ethyl substituents attached to the nitrogen atoms. It has a role as a psychotropic drug, a histamine antagonist, a muscarinic antagonist, a serotonergic antagonist, a dopaminergic antagonist and an antipsychotic agent. It is a member of piperazines, an organochlorine compound, a member of indolones and a 1,2-benzisothiazole.
The molecule <smiles>CCC(CCCCCC(O)=O)C(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is suberic (octanedioic) acid bearing an ethyl substituent at position 2. It has the role of metabolite. Its functional parent is suberic acid. It is also related to or classified as alpha,omega-dicarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCC)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-propyl-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. It derives from an alpha-D-galactose.
The molecule <smiles>C1CC1C(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4=NC=CS4)CO)C5=CC=CC=C5</smiles> is cyclopropyl-[(2R,3R)-2-(hydroxymethyl)-3-phenyl-1-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@H](C(=O)OCCCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCC(N)=O)[C@]4(CCC[C@@H](C)O4)N=C(N[C@]4(CCC=C[C@H](CC)O4)C1)N23</smiles> is an organic heteropentacyclic guanidine alkaloid isolated from maringe sponge Monanchora sp. It exhibits anti-HIV-1 and anti-HSV-1 activity. It has the role of anti-HIV-1 agent. It has the role of anti-HSV-1 agent. It has the role of marine metabolite. It is also related to or classified as alkaloid .  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 guanidines, spiro compound, organic heteropentacyclic compound, primary amino compound.
The molecule <smiles>CC1=C(SC(=N1)[N+]2=NC(=NN2C3=CC=CC=C3)C4=CC=CC=C4)C</smiles> is an organic cation that is tetrazolium substituted with a dimethylthiazolyl group and two phenyl groups. The cation exists in two resonance forms. It is a member of tetrazoles and an organic cation.
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is UDP-beta-L-threo-pentopyranos-4-ulose. It has the role of Escherichia coli metabolite. It is a conjugate acid of UDP-beta-L-threo-pentopyranos-4-ulose(2-). It is also related to or classified as UDP-sugar .
The molecule <smiles>S(OC1=C(OC=2C(C1=O)=C(O)C=C(O)C2)C3=CC(O)=C(OC)C=C3)(O)(=O)=O</smiles> is Tamarixetin 3-O-sulfate. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>OC(NC(=O)c1ccccc1)C(O)=O</smiles> is an N-acyl-amino acid that is N-benzoylglycine substituted by a hydroxy group at C-2. It has the role of human urinary metabolite. Its functional parent is N-benzoylglycine. It is also related to or classified as secondary carboxamide . It is also related to or classified as N-acyl hemiaminal . It is also related to or classified as N-acyl-amino acid.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@H]([C@H]([C@H](C=O)O)O)O)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of CDP-D-ribose. Major microspecies at pH 7.3. It is a conjugate base of a CDP-D-ribose.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O)N7C=C(C(=O)NC7=O)C)N8C=C(C(=O)NC8=O)C)N9C=C(C(=O)NC9=O)C)N1C=C(C(=O)NC1=O)C)OP(=O)(O)O</smiles> is a single-stranded DNA oligonucleotide composed of five deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages and terminated by 3'- and 5'-phosphate groups.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)C[C@@H](O)CCN)[C@]4(CCC[C@@H](C)O4)N=C(N[C@]4(CCC=C[C@H](CC)O4)C1)N23</smiles> is an organic heteropentacyclic guanidine alkaloid isolated from the marine sponge Crambe crambe and Batzella. It exhibits anti-HIV-1 and anti-HSV-1 activity. It has the role of antimalarial. It has the role of anti-HIV-1 agent. It has the role of anti-HSV-1 agent. It has the role of marine metabolite. It is also related to or classified as alkaloid .  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 secondary alcohol . It is also related to or classified as guanidines, spiro compound, organic heteropentacyclic compound, primary amino compound.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a disaccharide that is alpha-L-galactopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-L-fucopyranoside It is a glycoside and a glycosylgalactose. It derives from an alpha-L-fucose and an alpha-L-galactose.
The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1CCNC)CCC2</smiles> is Bacillusamide A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=C(C=CC(=C1)Cl)O[C@H](C)C(=O)O</smiles> is the (R)-enantiomer of 2-(4-chloro-2-methylphenoxy)propanoic acid; the active stereoisomer of the racemic herbicide mecoprop. It has a role as a phenoxy herbicide. It is a conjugate acid of a (R)-2-(4-chloro-2-methylphenoxy)propanoate. It is an enantiomer of a (S)-mecoprop.
The molecule <smiles>[O-]S(=O)(=S)[O-].[Na+].[Na+]</smiles> is an inorganic sodium salt composed of sodium and thiosulfate ions in a 2:1 ratio. It has a role as an antidote to cyanide poisoning, a nephroprotective agent and an antifungal drug. It contains a thiosulfate(2-).
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](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino trisaccharide comprising an acetamido-beta-D-galactose and an alpha-L-fucose attached to an acetamidoglucose by 1->4 and 1->3 linkages, respectively.  beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc with beta configuration at the anomeric centre. It has the role of epitope. It is also related to or classified as beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CCCCCCCCCCCCCCC(C(=O)O)Br</smiles> is A bromo fatty acid that is hexadecanoic (palmitic) acid carrying a single bromo substituent at position 2. It has the role of fatty acid oxidation inhibitor. Its functional parent is hexadecanoic acid. It is also related to or classified as 2-bromocarboxylic acid . It is also related to or classified as long-chain fatty acid . It is also related to or classified as straight-chain fatty acid, bromo fatty acid.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)[NH3+])O</smiles> is an optically active form of tyrosinium having L-configuration. It has a role as a fundamental metabolite. It is a conjugate acid of a L-tyrosine and a L-tyrosine zwitterion. It is an enantiomer of a D-tyrosinium.
The molecule <smiles>COCC(=O)N1[C@H]([C@H](C12CN(C2)CC3=CC=CC=C3)C4=CC=CC=C4)CO</smiles> is 1-[(2R,3R)-2-(hydroxymethyl)-3-phenyl-6-(phenylmethyl)-1,6-diazaspiro[3.3]heptan-1-yl]-2-methoxyethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C=1C=C(/C=C/C(NCCC2=CC=C(C=C2)O)=O)C=CC1O</smiles> is trans-N-p-coumaroyl tyramine. It has the role of metabolite. It is also related to or classified as hydroxycinnamic acid.
The molecule <smiles>Br[C@@H]1C([C@@H](C(=C)CC1)C[C@@]23OC([C@H](Cl)C[C@]2(Cl)C(=O)C4=C(C3=O)C=C(O)C=C4O)(C)C)(C)C</smiles> is Napyradiomycin B3. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[NH+]1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)OC)OC</smiles> is the (S)-enantiomer of laudanine(1+). It is a conjugate acid of a (S)-laudanine. It is an enantiomer of a (R)-laudanine(1+).