mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O=C([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](CC3)(C(C4)=C)O[C@H]5[C@H](O[C@H]6[C@H](O)[C@H]([C@H](O)[C@H](O6)CO)O)[C@H]([C@H](O)[C@H](O5)CO)O)CC2)[H])(CCC1)C)[H])C)[O-]</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of steviolbioside. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCCC</smiles> is an alkylglucosinolate that is the conjugate base of pentylglucosinolic acid. It is also related to or classified as alkylglucosinolate.
The molecule <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)O)O</smiles> is A heparin decasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-b-D-GlcAp-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is also related to or classified as heparin decasaccharide, oligosaccharide sulfate, amino decasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCC(O)CCCCCCCCC</smiles> is A secondary fatty alcohol that is pentacosane substituted by a hydroxy group at position 10. It has the role of plant metabolite. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as pentacosanol.
The molecule <smiles>C[C@H]1OC(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](O)C1=O</smiles> is UDP-4-dehydro-6-deoxy-D-glucose. Its functional parent is UDP-D-glucose. It is a conjugate acid of UDP-4-dehydro-6-deoxy-D-glucose(2-). It is also related to or classified as UDP-sugar .
The molecule <smiles>O([C@@H]1C(O)[C@@H](OC([C@@H]1O)C)OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C(O)C(O)[C@@H]2O)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO</smiles> is Kaempferol 3-(3Rha-glucosylrutinoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C(OC)C(=C(O)C2)C(=O)/C=C/C3=CC=C(O)C=C3)CO</smiles> is Helichrysin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O)NS(O)(=O)=O)OS(=O)(=O)O)O)O)NC(=O)C)O)O)O</smiles> is A heparin decasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is also related to or classified as heparin decasaccharide, oligosaccharide sulfate, amino decasaccharide.
The molecule <smiles>C1(=CC([N+](=O)[O-])=C(C([N+](=O)[O-])=C1)C)NO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is 4-hydroxylamino-2,6-dinitrotoluene-O-beta-D-glucoside. It is also related to or classified as glycoside . It is also related to or classified as nitrotoluene.
The molecule <smiles>[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2C[C@@]3([C@](CC2)([C@]4(CC[C@]5([C@]([C@@]4(CC3)[H])(C[C@]6([C@@]5([C@@H]([C@]7(O6)CC[C@@H](CO7)C)C)[H])[H])[H])C)[H])C)[H])CO)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)CO)O[C@@H]%10O[C@@H]([C@H]([C@@H]([C@H]%10O)O)O)CO</smiles> is A spirostanyl glycoside that is sarsasapogenin in which the hydroxy hydrogen at position 3 has been replaced by a beta-D-glucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranosyl moiety. It is isolated from Asparagus officinalis. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of rat metabolite. Its functional parent is (25S)-5beta-spirostan-3beta-ol. It is also related to or classified as spirostanyl glycoside, cyclic ketal, tetrasaccharide derivative.
The molecule <smiles>O1C(C(O)C(O)C2=C1C3=C(N(C2=O)C)C(OC)=CC=C3)(C)C</smiles> is Zanthodioline. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O[C@H]%11[C@@H]([C@H]([C@@H](O[C@H]%11C(=O)O)O[C@H]%12[C@@H]([C@H]([C@H](O[C@@H]%12COS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O</smiles> is A heparin dodecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is also related to or classified as heparin dodecasaccharide, amino oligosaccharide, oligosaccharide sulfate.
The molecule <smiles>CCN(CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3</smiles> is A carbotricyclic compound that is pleuromutilin in which the hydroxyacetate group is replaced by a 2-{[2-(diethylamino)ethyl]sulfanyl}acetate group. An antibacterial drug, tiamulin is used in veterinary medicine (generally as its hydrogen fumarate salt) for the treatment of swine dysentery caused by Serpulina hyodysenteriae. It has the role of antibacterial drug. Its functional parent is Pleuromutilin. It is also related to or classified as organic sulfide . 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 carbotricyclic compound, cyclic ketone, tertiary amino compound, tetracyclic diterpenoid, semisynthetic derivative.
The molecule <smiles>[H][C@@]1(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C2=CC3=C(N2)C=CC=C3OC)C(=O)COP(O)(O)=O)CCNC1=O</smiles> is an indolecarboxamide resulting from the formal condensation of the carboxy group of 4-methoxy-1H-indole-2-carboxylic acid with the primary amino group of N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(phosphonooxy)butan-2-yl]-L-leucinamide. It is the phosphate prodrug of PF-00835231, an anticoronaviral agent. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor. It has the role of anticoronaviral agent. It has the role of prodrug. Its functional parent is PF-00835231. It is also related to or classified as secondary carboxamide .    It is also related to or classified as pyrrolidin-2-ones . It is also related to or classified as phosphate monoester . It is also related to or classified as L-leucine derivative, aromatic ether, indolecarboxamide.
The molecule <smiles>C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is A digalactosylceramide consisting of an beta-D-galactosyl-(1->4)-beta-D-galactosyl moiety attached at position 1 of N-(pentacosanoyl)sphingosine via a glycosidic linkage. It has the role of mouse metabolite. It has the role of rat metabolite. Its functional parent is beta-lactose. Its functional parent is pentacosanoic acid. It is also related to or classified as digalactosylceramide.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC(=CC(=O)C3C=C2)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is 7,3',4'-Trihydroxyflavone 7-rutinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>Cc1c(cccc1N=C=O)N=C=O</smiles> is A toluene meta-diisocyanate in which the isocyanato groups are at positions 2 and 6 relative to the methyl group on the benzene ring. It has the role of allergen. It has the role of hapten. It is also related to or classified as toluene meta-diisocyanate.
The molecule <smiles>N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is the open-chain form of neuraminic acid. It is a conjugate acid of neuraminate. It is also related to or classified as neuraminic acid.
The molecule <smiles>C1CCC(=C(/C=C/C(=C\C=C\C(=C\COC(CCCCCCCCCCCCC)=O)\C)/C)C1(C)C)C</smiles> is A retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 9-cis-retinol. Its functional parent is 9-cis-retinol. It is also related to or classified as 9-cis-retinyl ester . It is also related to or classified as tetradecanoate ester . It is also related to or classified as retinyl ester .
The molecule <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by an 11-methyldodec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has the role of antimicrobial agent. It is also related to or classified as nucleoside .
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A disaccharide consisting of beta-D-galactopyranose having a D-galactopyranosyl residue attached at the 4-position via an alpha-linkage. It is also related to or classified as alpha-D-Gal-(1->4)-D-Gal .
The molecule <smiles>[Mn++]</smiles> is A divalent metal cation in which the metal is manganese. It has the role of cofactor.  It is also related to or classified as monoatomic dication . It is also related to or classified as manganese cation, divalent metal cation.
The molecule <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O[C@H]%11[C@@H]([C@H]([C@@H](O[C@@H]%11C(=O)O)O[C@H]%12[C@@H]([C@H]([C@H](O[C@@H]%12COS(O)(=O)=O)O)NS(O)(=O)=O)OS(=O)(=O)O)O)O)NC(=O)C)O)O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O</smiles> is A heparin dodecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is also related to or classified as heparin dodecasaccharide, amino oligosaccharide, oligosaccharide sulfate.
The molecule <smiles>Cc1ccc(cc1N=C=O)N=C=O</smiles> is A toluene meta-diisocyanate in which the isocyanato groups are at positions 2 and 4 relative to the methyl group on the benzene ring. It has the role of allergen. It has the role of hapten. It is also related to or classified as toluene meta-diisocyanate.
The molecule <smiles>O1C(C=2NC(=O)C(=CC2)C#N)=CC=C1</smiles> is 6-(2-furyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile. It is also related to or classified as nitrile . It is also related to or classified as pyridines.
The molecule <smiles>N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O</smiles> is the alpha-amino-acid anion resulting from the removal of the proton from the carboxylic acid group of L-thyroxine.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>Nc1ccc(N=Nc2cccc(c2)N=Nc2ccc(N)cc2N)c(N)c1</smiles> is A bis(azo) compound that is 1,1'-(1,3-phenylene)bis(diazene) in which both azene hydrogens are replaced by 2,4-diaminophenyl groups. A metachromatic dye which stains acid mucins yellow. It is also a constituent of Papanicolaou's EA solutions, used for cervical, and other smears. Its dihydrochloride salt is also a biological dye known as Bismark brown Y. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as azobenzenes . It is also related to or classified as tetramine, bis(azo) compound, substituted aniline.
The molecule <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O[C@H]%11[C@@H]([C@H]([C@@H](O[C@H]%11C(=O)O)O[C@H]%12[C@@H]([C@H]([C@H](O[C@@H]%12COS(O)(=O)=O)O[C@H]%13[C@@H]([C@H]([C@@H](O[C@H]%13C(=O)O)O[C@H]%14[C@@H]([C@H]([C@H](O[C@@H]%14COS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O</smiles> is A heparin tetradecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is also related to or classified as heparin tetradecasaccharide, amino oligosaccharide, oligosaccharide sulfate.
The molecule <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 12-methyltridec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has the role of antimicrobial agent. It is also related to or classified as nucleoside .
The molecule <smiles>CO[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A cyclitol ether formed by etherification of the 5-hydroxy group of 1D-chiro-inositol. It has the role of plant metabolite. Its functional parent is 1D-chiro-inositol. It is also related to or classified as cyclitol ether.
The molecule <smiles>C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is A digalactosylceramide consisting of an alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety attached at position 1 of N-(pentacosanoyl)sphingosine via a glycosidic linkage. It has the role of mouse metabolite. It has the role of rat metabolite. Its functional parent is pentacosanoic acid. Its functional parent is alpha-D-Galp-(1->4)-beta-D-Galp. It is also related to or classified as alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1<->1')-ceramide(d18:1(4E)) . It is also related to or classified as digalactosylceramide.
The molecule <smiles>C1CN([C@@]1(C([O-])=O)[H])C(=O)C</smiles> is (2S)-N-acetylazetidine-2-carboxylate. Its functional parent is (S)-azetidine-2-carboxylate zwitterion.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as N-acetyl-amino acid.
The molecule <smiles>[Re](=O)(=O)(=O)[O-].[K+]</smiles> is Potassium perrhenate. It has the role of NMR chemical shift reference compound. It is also related to or classified as inorganic molecular entity.
The molecule <smiles>C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1CCC2=O</smiles> is A pseudoguaianolide that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by an oxo group at position 5, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has the role of metabolite. It has the role of anti-inflammatory agent. It has the role of plant metabolite.  It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterotricyclic compound, cyclic ketone, pseudoguaianolide.
The molecule <smiles>OC(=O)CF</smiles> is A haloacetic acid that is acetic acid in which one of the methyl hydrogens is substituted by fluorine. It has the role of EC 4.2.1.3 (aconitate hydratase) inhibitor. It is a conjugate acid of fluoroacetate. It is also related to or classified as haloacetic acid . It is also related to or classified as organofluorine compound .
The molecule <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O[C@H]%11[C@@H]([C@H]([C@@H](O[C@H]%11C(=O)O)O[C@H]%12[C@@H]([C@H]([C@H](O[C@@H]%12COS(O)(=O)=O)O[C@H]%13[C@@H]([C@H]([C@@H](O[C@@H]%13C(=O)O)O[C@H]%14[C@@H]([C@H]([C@H](O[C@@H]%14COS(O)(=O)=O)O)NS(O)(=O)=O)OS(=O)(=O)O)O)O)NC(C)=O)O)O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O</smiles> is A heparin tetradecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-[-GlcNS6S-IdoA2S-]4-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is also related to or classified as heparin tetradecasaccharide, amino oligosaccharide, oligosaccharide sulfate.
The molecule <smiles>Cl.Cl.Nc1ccc(N=Nc2cccc(c2)N=Nc2ccc(N)cc2N)c(N)c1</smiles> is A hydrochloride that is the dihydrochloride of 4,4'-[1,3-phenylenebis(diazene-2,1-diyl)]di(benzene-1,3-diamine). Bismarck brown Y is a metachromatic dye which stains acid mucins yellow. It is also a constituent of Papanicolaou's EA solutions, used for cervical, and other smears. It has the role of allergen. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as hydrochloride.
The molecule <smiles>CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1</smiles> is A member of the class of phenothiazines that is perazine substituted by a ethylsulfanyl group at position 2. It has the role of phenothiazine antipsychotic drug. It has the role of histamine antagonist. It has the role of serotonergic antagonist. It has the role of dopaminergic antagonist. It has the role of muscarinic antagonist. It has the role of antiemetic. Its functional parent is perazine. It is also related to or classified as phenothiazines, N-methylpiperazine.
The molecule <smiles>C1(C[C@](CC=C1C)(C(C)=C)[H])OO</smiles> is (4R)-Limonene hydroperoxide where the hydroperoxy group is located at position 2 of the limonene skeleton; one of the two main allergenic hydroperoxides formed by autoxidation of (4R)-limonene. It has the role of allergen. It is also related to or classified as (4R)-limonene hydroperoxide.
The molecule <smiles>[H][C@]12CCCC(=O)N1C[C@H]1C[C@@H]2C[NH+]2CC[C@H](O)C[C@]12[H]</smiles> is conjugate acid of 13-hydroxylupanine. It is a conjugate acid of 13-hydroxylupanine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CC(=O)C1=CC=CO1</smiles> is a furan carrying an acetyl substituent at the 2-position. Used in the production of the antibiotic cefuroxime (CHEBI:3515). It is a member of furans, a methyl ketone and an aromatic ketone.