mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is an alpha-D-galactosyl-(1->2)-D-galactose in which the reducing end anomeric centre has beta-configuration. It has the role of epitope. It is also related to or classified as alpha-D-Galp-(1->2)-D-Galp .
The molecule <smiles>C1=CC(=C(C=C1N)C(=O)O)[O-]</smiles> is a hydroxybenzoate that is the conjugate base of mesalamine, arising from deprotonation of the carboxy group. It is a hydroxybenzoate and an aminobenzoate. It derives from a salicylate. It is a conjugate base of a mesalamine.
The molecule <smiles>O1[C@@H](O[C@@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C(OC(=O)/C=C/C5=CC=CC=C5)[C@@H](O)[C@H](O)C1CO</smiles> is Epicatechin 3-O-(2-trans-cinnamoyl-beta-D-allopyranoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[C@@]12(C([C@H](CC1)C[C@@H]2OC(C)=O)(C)C)C</smiles> is (+)-bornyl acetate. Its functional parent is (+)-borneol.  It is also related to or classified as acetate ester . It is also related to or classified as monoterpenoid.
The molecule <smiles>C([C@@H](CC([O-])=O)O)[NH+](C)C</smiles> is (3R)-4-(dimethylammonio)-3-hydroxybutanoate. Its functional parent is (R)-carnitine. It is also related to or classified as butyrate .
The molecule <smiles>Nc1nc(N)[nH+]c(N)n1</smiles> is an organic cation obtained by protonation of one of the three ring nitrogens of melamine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of xenobiotic metabolite. It is a conjugate acid of melamine. It is also related to or classified as organic cation.
The molecule <smiles>C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)C=O</smiles> is a 26-oxo steroid resulting from the oxidation of (25R)-3beta,26-dihydroxycholest-5-en-7-one to the corresponding aldehyde. It is a 7-oxo steroid, a cholestanoid, a 26-oxo steroid, an oxysterol, a 3beta-sterol, a steroid aldehyde and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
The molecule <smiles>[H][C@]1(CNC(=S)O1)C=C</smiles> is A 5-ethenyl-1,3-oxazolidine-2-thione that has R-configuration. It is a constituent of a traditional Chinese herbal medicine, Radix isatidis. It has the role of antiviral agent. It has the role of plant metabolite. It is also related to or classified as 5-ethenyl-1,3-oxazolidine-2-thione .
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)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[(3R,9S,10R)-9-[[benzenesulfonyl(methyl)amino]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]-4-(dimethylamino)butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(=C(C(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)C)O</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and methyl groups at positions 3' and 5'. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of chalcones, a monomethoxybenzene and a polyphenol. It derives from a trans-chalcone.
The molecule <smiles>O[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1</smiles> is A 2-deoxyribose triphosphate in which the triphosphate group is located at position 5. Its functional parent is 2-deoxy-D-ribose. It is also related to or classified as 2-deoxyribose triphosphate.
The molecule <smiles>S1CC[NH2+][C@H](C(=O)[O-])C1</smiles> is (3R)-1,4-thiomorpholine-3-carboxylic acid zwitterion. It is also related to or classified as thiomorpholine-3-carboxylic acid zwitterion . It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>P1(OCC(C1)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O</smiles> is 9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester. It is also related to or classified as fatty acid ester .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=3OC=CC3C=C4C2OC(=O)C=C4)CO</smiles> is Xanthotoxol glucoside.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>CCCCCCCCCC(=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 acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxolauroyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\\C=C/C=C\\C=C/CCCCC</smiles> is a phosphatidylcholine 38:4 in which the acyl groups at positions 1 and 2 are octadecanoyl and (8Z,10Z,12Z,14Z)-eicosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid.
The molecule <smiles>C1CC1C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=NC=CN=C5</smiles> is (6S,7R,8R)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COc1cc2oc(cc(=O)c2c(OC)c1OC)-c1ccccc1</smiles> is A trimethoxyflavone that is the 5,6,7-trimethyl ether derivative of baicalein. It has been isolated from the plant Callicarpa japonica and has been shown to exhibit antiviral activity. It has the role of anti-HSV-1 agent. It has the role of plant metabolite. Its functional parent is baicalein. It is also related to or classified as trimethoxyflavone.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is 1-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]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-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[N+]([O-])=O.Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1</smiles> is an organic nitrate salt prepared from equimolar amounts of (R)-econazole and nitric acid. It is also related to or classified as organic nitrate salt.
The molecule <smiles>OC(=O)C(C(CC(O)=O)C(O)=O)CCC(O)=O</smiles> is pentane-1,2,3,5-tetracarboxylic acid. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>Cl.Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1</smiles> is the hydrochloride salt of apraclonidine. It has the role of alpha-adrenergic agonist. It has the role of antiglaucoma drug. It is also related to or classified as hydrochloride.
The molecule <smiles>[H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2</smiles> is an organic heterobicyclic compound that consists of 2-oxohexahydro-1H-thieno[3,4-d]imidazole having a valeric acid substituent attached to the tetrahydrothiophene ring. The parent of the class of biotins. It has the role of coenzyme. It has the role of cofactor. It has the role of prosthetic group. It has the role of nutraceutical. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It has the role of fundamental metabolite. It is a conjugate acid of biotinate. It is also related to or classified as vitamin B7, biotins.
The molecule <smiles>COC1=CC=CC=C1N=NC2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)[O-])O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid. It is a conjugate base of a 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC(O)=O</smiles> is A bile acid glycine conjugate having 3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl as the bile acid component. It has the role of human metabolite. Its functional parent is chenodeoxycholic acid. It is a conjugate acid of glycochenodeoxycholate. It is also related to or classified as bile acid glycine conjugate.
The molecule <smiles>C(CC[Se+](C)C)(C(O)=O)N</smiles> is A selenoamino acid that is selenomethionine in which the selanyl group has been methylated. It has the role of plant metabolite. Its functional parent is selenomethionine. It is also related to or classified as selenoamino acid, selenomethionines, alpha-amino-acid cation.
The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched amino nonasaccharide consisting of a linear hexasaccharide comprising beta-D-galactose, N-acetyl-beta-D-galactosamine, beta-D-galactose, two L-glycero-alpha-D-manno-heptose (L-alpha-D-Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulose (alpha-Kdo) residue linked in sequence (1->3), (1->4), (1->3), (1->3) and (1->5), to the L-alpha-D-Hep residue proximal to the reducing end is also linked (1->4) a beta-D-glucose residue, while the galactose residue proximal to the reducing end also carries an N-acetyl-alpha-neuraminic acid residue via a (2->3) linkage and the alpha-Kdo residue also carries a second alpha-Kdo residue linked (2->-4). One of a number of chemoenzymatically synthesised oligosaccharides composed of the inner core oligosaccharide of Campylobacter jejuni extended by various ganglioside mimics. It is also related to or classified as amino nonasaccharide.
The molecule <smiles>O=C(OC)CCCCCC1=C(C=CC=C1)/C=C/C(=O)C</smiles> is Lahorenoic acid B. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>CC(O)C(O)c1cnc2nc(N)[nH]c(=O)c2n1</smiles> is A pterin derivative that consists of pterin bearing amino, oxo and 1,2-dihydroxypropyl substituents at positions 2, 4 and 6 respectively. The parent of the class of biopterins; the L-erythro isomer occurs widely in nature. It has the role of coenzyme. It has the role of metabolite. It is also related to or classified as biopterins.
The molecule <smiles>C1#CC#CC#CC#CC#CC#CC#CC#CC#C1</smiles> is an allotrope of carbon with molecular formula C18 existing as a ring of eighteen carbon atoms, connected by alternating triple and single bonds. It is an elemental carbon and a carbocyclic compound.
The molecule <smiles>O=C(N[C@@H](CC)C(O)=O)CC[C@H](N)C(O)=O</smiles> is gamma-L-Glutamyl-L-2-aminobutyrate. It is a conjugate acid of gamma-L-glutamyl-(2S)-2-aminobutanoate. It is also related to or classified as dipeptide .
The molecule <smiles>O(C1C(O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@H](O)[C@H](O)C4OC(=O)/C=C/C5=CC=C(O)C=C5)CO)C3)C6=CC=C(O)C=C6)CO)[C@@H]7OC([C@@H](O)[C@@H](O)C7O)C</smiles> is Kaempferol 3-neohesperidoside-7-(2''-p-coumarylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC(=O)CCOCCOCCOCCOCN)OC</smiles> is an analogue of staurosporine where the N-methyl group is replaced by a long-chain acyl group. It is an indolocarbazole, an organic heterooctacyclic compound, a monocarboxylic acid amide and a polyether. It derives from a staurosporine.
The molecule <smiles>C(C(=O)[O-])[NH2+]CC(=O)[O-]</smiles> is an ammonium ion resulting from the protonation of the nitrogen atom of iminodiacetate. The major species at pH 7.3. It is an ammonium ion derivative and a dicarboxylic acid dianion. It is a conjugate acid of an iminodiacetate.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=CC=3OC(CC(=O)C3C=C2)C4=CC=C(O)C=C4)CO)C5OCC(O)(C5O)CO</smiles> is Neoliquiritin 2''-apioside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)C(=O)CC([O-])=O</smiles> is the monocarboxylic acid anion formed from 3-oxo-4-methylpentanoic acid; principal microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O1[C@@H](N2C=CC(=NC2=O)N)C=C[C@H]1CO</smiles> is 2',3'-Didehydro-2',3'-dideoxycytidine. It is also related to or classified as nucleobase-containing molecular entity, carbohydrate derivative.
The molecule <smiles>ClC1=C(O)C2=C(O)C3=C(C=C(C)O[C@H]3CCC)C=C2C(C1=O)=O</smiles> is Chloroquinocin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C(OC1=NN(C(=O)N(C)C)C(=C1)C)N(C)C</smiles> is dimetilan. It has the role of pesticide. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(CCCCCCCC[C@H]([C@H]([C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)NC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)O)O)O)CCCCC</smiles> is an inositol phosphoceramide obtained by formal condensation of the carboxy group of 2-hydroxyhexacosanoic acid with the amino group of phytosphingosine-1-phospho-(1D-myo-inositol). It has the role of mammalian metabolite. It has the role of fungal metabolite. Its functional parent is myo-inositol. Its functional parent is phytosphingosine. It is a conjugate acid of N-(2-hydroxyhexacosanoyl)phytosphingosine-1-phospho-(1D-myo-inositol)(1-). It is also related to or classified as inositol phosphoceramide .
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)O</smiles> is a doubly-charged nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate OH groups of UDP-N-acetyl-L-fucosamine; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-beta-L-fucosamine.
The molecule <smiles>CC1=CC(=O)C2=C(C(=C(C3=C2C1=C(C=C3O)O)O)OC)O</smiles> is an organic tricyclic compound that is 1H-phenalen-1-one which is substituted by hydroxy groups at positions 3,4,7, and 9, by a methoxy group at position 2, and by a methyl group at position 6. It is a collagenase inhibitor produced by Aspergillus niger. It has a role as an EC 3.4.24.3 (microbial collagenase) inhibitor and an Aspergillus metabolite. It is an organic tricyclic compound, an enone and a member of phenols. It derives from a hydride of a phenalene.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=3O/C(/C(=O)C3C=C2)=C\C4=CC(O)=C(O)C=C4)CO</smiles> is Leptosin. It is also related to or classified as glycoside . It is also related to or classified as aurones .
The molecule <smiles>C1CCC(=CC1)C2=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-(1-cyclohexenyl)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>COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O</smiles> is A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at position 5 and a methoxy group at position 4'. A phytoestrogen, it has putative benefits in dietary cancer prophylaxis. It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor. It has the role of EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor. It has the role of plant metabolite. It has the role of phytoestrogen. It is a conjugate acid of biochanin A(1-). It is also related to or classified as 4'-methoxyisoflavones . It is also related to or classified as 7-hydroxyisoflavones .
The molecule <smiles>CCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCCC)OC(=O)[C@H](CC(C)C)NC=O</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of N-formyl-L-leucine with the hydroxy group of (3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]oxetan-2-one. A pancreatic lipase inhibitor, it is used as an anti-obesity drug. It has a role as an EC 3.1.1.3 (triacylglycerol lipase) inhibitor, a bacterial metabolite, an EC 2.3.1.85 (fatty acid synthase) inhibitor and an anti-obesity agent. It is a beta-lactone, a L-leucine derivative, a member of formamides and a carboxylic ester.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)[C@H](O)C[C@@]21[H]</smiles> is 16alpha-hydroxyandrost-4-ene-3,17-dione. It has the role of mouse metabolite. It is also related to or classified as 16alpha-hydroxy steroid . It is also related to or classified as 17-oxo steroid . It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as 3-oxo steroid . It is also related to or classified as androstanoid.
The molecule <smiles>O1C(O)[C@H](OC(/C=C/C)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is crotonate. Its functional parent is ADP-D-ribose(2-). It is also related to or classified as nucleotide-sugar oxoanion.
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 A prostaglandin carboxylic acid anion that is the conjugate base of 8-epi-prostaglandin F2alpha, obtained by deprotonation of the carboxy group. Major structure at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)COC</smiles> is (6R,7S,8S)-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O</smiles> is A hydroxycalciol that is calcidiol in which the pro-S hydrogen of calcidiol is replaced by a hydroxy group. It is the active form of vitamin D3, produced fom calciol via hydoxylation in the liver to form calcidiol, which is subsequently oxidised in the kidney to give calcitriol. It has the role of hormone. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of calcium channel agonist. It has the role of calcium channel modulator. It has the role of bone density conservation agent. It has the role of nutraceutical. It has the role of antipsoriatic. It has the role of immunomodulator. It has the role of mouse metabolite. It has the role of human metabolite.  It is also related to or classified as hydroxycalciol . It is also related to or classified as triol, D3 vitamins.
The molecule <smiles>C1=CC=C2C(=C1)C(=C[NH+]2)C[C@H](C(=O)O)N</smiles> is a tryptophanyl radical cation. It derives from a D-tryptophan. It is a conjugate acid of a D-tryptophanyl radical. It is an enantiomer of a L-tryptophanyl radical cation.
The molecule <smiles>[C@@H](CC[Se+](C)C)(C(O)=O)N</smiles> is A Se-methylselenomethionine that has D-configuration. It is also related to or classified as Se-methylselenomethionine . It is also related to or classified as D-alpha-amino acid .
The molecule <smiles>C(CCCCCCCC(C(=O)O)O)CC</smiles> is A monohydroxy fatty acid with a lauric acid core substituted at position 2 by a hydroxy group, which confers chirality; a component of cellular lipids in Pseudomonas strains. Its functional parent is dodecanoic acid. It is a conjugate acid of 2-hydroxydodecanoate. It is also related to or classified as 2-hydroxy fatty acid . It is also related to or classified as 2-hydroxy monocarboxylic acid.
The molecule <smiles>[Ni+2]</smiles> is a nickel cation in which the nickel carries a double positive charge. It has a role as a cofactor. It is a divalent metal cation, a metal cation allergen, a nickel cation and a monoatomic dication.
The molecule <smiles>[S]C#N</smiles> is nitridosulfidocarbon(.). Its functional parent is thiocyanic acid. It is also related to or classified as organic radical.
The molecule <smiles>C1(NC([C@H](CC1)N)=O)=O</smiles> is A dicarboximide that is piperidine-2,6-dione substituted at position 3S by an amino group; major microspecies at pH 7.3. It is also related to or classified as pyroglutamine .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C3C(OC(=O)C=C3)=CC(OC)=C2OC)CO</smiles> is Tomenin.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>O=C1C=2C=CC=NC2N=C(N1C3=CC=C(OCC)C=C3)C(N(C(=O)CC4=CC=C(F)C(=C4)C(F)(F)F)CC=5C=NC=CC5)C</smiles> is nBI-74330 is a potent antagonist for CXCR3, and exhibits potent inhibition of (125I)CXCL10 and (125I)CXCL11 specific binding with Ki of 1.5 and 3.2 nM, respectively. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(O)C(O)=O</smiles> is A long-chain fatty acid that is arachidic (icosanoic) acid substituted at position 2 by a hydroxy group. Its functional parent is icosanoic acid. It is a conjugate acid of 2-hydroxyarachidate. It is also related to or classified as 2-hydroxy fatty acid . It is also related to or classified as long-chain fatty acid .
The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)OCCCC(=O)NCCNC(=O)CCC(=O)NCCOCCOCCN</smiles> is an iminium ion consisting of malachite green cation, substituted at the para position of the otherwise unsubstituted phenyl group with a diethylene glycol diamine linker, the terminal amino group of which may form part of a fluorogen activating protein (FAP). It has a role as a fluorogen. It derives from a malachite green cation.
The molecule <smiles>COC1=CC=C(CC(=O)C2=CC=C3OC(C)(C)C=CC3=C2OC)C=C1OC</smiles> is A chromene that is 2,2-dimethyl-2H-chromene substituted by methoxy and (3,4-dimethoxyphenyl)acetyl groups at positions 5 and 6, respectively. It is a Hsp90 inhibitor that exhibits antineoplastic activity. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of Hsp90 inhibitor. It has the role of apoptosis inducer. It is also related to or classified as chromenes, dimethoxybenzene, aromatic ketone, aromatic ether.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]5NC(C)=O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino hexasaccharide comprising a (2->3), (1->4), (1->3), (1->4), (1->3) sequence of alpha-N-acetylneuramine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-alpha-D-galactosamine. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>C/C=C/C(=O)O</smiles> is a but-2-enoic acid with a trans- double bond at C-2. It has been isolated from Daucus carota. It has a role as a plant metabolite. It is a conjugate acid of a crotonate.
The molecule <smiles>BrC1=C(OC)C(O)=C(O)C=C1C</smiles> is Alcalinaphenol D. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCCCCCCCCCCCCCC(O)C(O)=O</smiles> is A 2-hydroxy fatty acid that is heptadecanoic acid (margaric acid) substituted by a hydroxy group at position 2. Its functional parent is heptadecanoic acid. It is also related to or classified as 2-hydroxy fatty acid .