mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H](CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@@]5(CCC(=O)O5)C)C</smiles> is a tetracyclic triterpenoid isolated from Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, an acetate ester and a gamma-lactone.
The molecule <smiles>O.ClCCN(CCCl)P1(=O)NCCCO1</smiles> is the monohydrate of cyclophosphamide. It has the role of alkylating agent. It has the role of antineoplastic agent. It has the role of immunosuppressive agent. It has the role of carcinogenic agent. It is also related to or classified as hydrate.
The molecule <smiles>O=C1C2=C(O)C3=C(C(=O)[C@@]4(OC)[C@@]([C@@H]3O)(O4)[C@]56O[C@@]5(OC)C(=O)C=7C=C8OC(C)=CC(C8=C(C7[C@H]6O)O)=O)C=C2OC(=C1)C</smiles> is Diaporine. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>S(=O)(=O)(C1=CC=C2C(=C1)C(C(N2)=O)=O)N3CCN(CC3)C</smiles> is 5-(4-Methylpiperazin-1-yl)sulfonyl-1H-indole-2,3-dione. It has the role of anticoronaviral agent. It is also related to or classified as indoles.
The molecule <smiles>C1C(=O)[C@H]([C@H]([C@@H]([C@]1(CO)O)O)O)O</smiles> is a cyclitol that is valiolone in which the the stereochemistry at position 2 has been inverted (from R to S). It has a role as a bacterial metabolite. It is an alicyclic ketone, a cyclitol and a tertiary alcohol.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[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](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A sialotetraosylceramide consisting of a branched pentasaccharide made up from one sialyl residue, two galactose residues, one N-acetylgalactosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage. It is a conjugate acid of ganglioside GM1(1-). It is also related to or classified as alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine . It is also related to or classified as sialotetraosylceramide.
The molecule <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO</smiles> is LSM-17740. It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>[H][C@@]1(O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is dianion of GDP-D-glycero-alpha-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CC(C)(C=O)[C@H](C(=O)[O-])O</smiles> is conjugate base of (R)-4-dehydropantoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 4-oxo monocarboxylic acid anion. It is a conjugate base of a (R)-4-dehydropantoic acid.
The molecule <smiles>C(CSCCO)O</smiles> is a diol that is pentane-1,5-diol in which the methylene group at position 3 is replaced by a sulfur atom It has a role as an antioxidant, a solvent, a metabolite and an antineoplastic agent. It is a diol and an aliphatic sulfide. It derives from a mercaptoethanol.
The molecule <smiles>[C@@H]1(CCC(=CC1)C)C(C)C</smiles> is A 1-methyl-4-(propan-2-yl)cyclohex-1-ene that is the (S)-enantiomer of 1-p-menthene. It has the role of plant metabolite. It is also related to or classified as 1-methyl-4-(propan-2-yl)cyclohex-1-ene .
The molecule <smiles>[H][C@]1(C[C@H](O)C2=NC=C3C(=O)C(O)=CC(=O)C3=C2N1)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of fumisoquin C, obtained from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O.O.O.O.Cl[Fe]Cl</smiles> is a hydrate that is the tetrahydrate form of iron dichloride. It is a hydrate, an iron coordination entity and an inorganic chloride. It contains an iron dichloride.
The molecule <smiles>CC(=O)N[C@@H](CC1=CN=CN1C)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of N-acetyl-3-methyl-L-histidine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human blood serum metabolite. It is a conjugate base of a N-acetyl-3-methyl-L-histidine.
The molecule <smiles>O\C(C([O-])=O)=C(\O)C([O-])=O</smiles> is A C4-dicarboxylate resuting from deprotonation of both carboxy groups of dihydroxyfumaric acid. Its functional parent is fumarate(2-). It is also related to or classified as C4-dicarboxylate .
The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)CC(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C(C)NC(=O)CNC(=O)C(CCC(O)=O)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(O)=O)NC(=O)C(CO)NC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(NC(=O)CNC(=O)C(CC(O)=O)NC(=O)C(CO)NC(=O)C(N)CC1=CNC=N1)C(C)O)C(C)O)C(=O)NC(C(C)C)C(N)=O</smiles> is A naturally occurring 27-amino acid peptide found in humans and released by ductal mucosa in response to acid in the lumen. It is also related to or classified as secretin .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)O)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)O</smiles> is an amino disaccharide consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-acetaido-2-deoxy-4,6-di-O-sulfo-beta-D-galactopyranose joined in sequence by a (1->3) glycosidic bond. It is an alpha,beta-unsaturated monocarboxylic acid, an oligosaccharide sulfate, an enol, a member of acetamides and an amino disaccharide.
The molecule <smiles>OCCCC(O)=O</smiles> is A 4-hydroxy monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 is replaced by a hydroxy group. It has the role of sedative. It has the role of general anaesthetic. It has the role of neurotoxin. It has the role of GHB receptor agonist. Its functional parent is butyric acid. It is a conjugate acid of 4-hydroxybutyrate. It is also related to or classified as hydroxybutyric acid, 4-hydroxy monocarboxylic acid.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CC[NH3+])CC(C(=O)[O-])[NH3+]</smiles> is an alpha-amino-acid cation that is the conjugate acid of lysine, having two cationic amino groups and an anionic carboxy group. It is a conjugate base of a lysinium(2+). It is a conjugate acid of a lysine.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO)O)O</smiles> is dianion of N-acetyl-alpha-D-glucosamine 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a N-acetyl-alpha-D-glucosamine 1-phosphate.
The molecule <smiles>[H][C@]12[C@@H](O)C[C@H]([NH3+])C(=O)N1CC1=C(C=CC(OS([O-])(=O)=O)=C1O)[C@H]2O</smiles> is A zwitterion obtained by transfer of a proton from the sulfate to the amino group of fumisoquin B; major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O</smiles> is a xyloside that is alpha-D-xylopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a xyloside and a C-nitro compound. It derives from a 4-nitrophenol.
The molecule <smiles>OC([C@H](CC(NO)=O)N)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-asparagine hydroxylated at N-4. It is also related to or classified as hydroxamic acid, L-asparagine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3=CN=CN=C3)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(5-pyrimidinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N1CC(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@@H]2C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@@H]3C(N[C@H](C(N[C@H](C(NCC(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(N[C@H](C(N)=O)CSSC3)=O)CCCCN)CO)CCCNC(=N)N)=O)CSSC2)CO)=O)C(O)C)=O)CSSC[C@@H](C(N[C@H](C1=O)CCCCN)=O)N)=O)CC(O)=O)=O)CC=4C=CC(=CC4)O)CCSC)=O)CC(C)C)CCCNC(=N)N)CO)=O)=O)CCCCN)=O)C)=O)=O)CCCCN)=O</smiles> is A heterodetic cyclic polypeptide consisting of the linear sequence Cys-Lys-Gly-Lys-Gly-Ala-Lys-Cys-Ser-Arg-Leu-Met-Tyr-Asp-Cys-Cys-Thr-Gly-Ser-Cys-Arg-Ser-Gly-Lys-Cys-NH2 with three disulfide bridges between cysteine residues 1-16, 8-20 and 15-25.  A neuronal N-type Ca(2+) channel blocker in mammalian and amphibian brain, it blocks release of GABA and glutamate at neuronal synapses. Used as a probe for calcium channel receptors, it is selective for different receptor subtypes. A synthetic form, named ziconotide, is an atypical analgesic agent for the amelioration of severe and chronic pain. It has the role of non-narcotic analgesic. It is also related to or classified as heterodetic cyclic peptide.
The molecule <smiles>CCCCCCCC=O</smiles> is A saturated fatty aldehyde formally arising from reduction of the carboxy group of caprylic acid (octanoic acid). It has the role of plant metabolite. It is also related to or classified as n-alkanal . It is also related to or classified as saturated fatty aldehyde . It is also related to or classified as medium-chain fatty aldehyde .
The molecule <smiles>C[C@H](/C=C/[C@H](C1CC1)O)[C@H]2CC[C@@H]\\3[C@@]2(CCC/C3=C\\C=C/4\\C[C@H](C[C@@H](C4=C)O)O)C</smiles> is a seco-cholestane that is 26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene carrying additional hydroxy substituents at positions 1, 3 and 24. It is used (as its hydrate) in combination with betamethasone dipropionate, a corticosteroid, for the topical treatment of plaque psoriasis in adult patients. It has a role as a drug allergen and an antipsoriatic. It is a member of cyclopropanes, a secondary alcohol, a triol, a hydroxy seco-steroid and a seco-cholestane.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@H]1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)[C@@H]2O)CO)[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO</smiles> is A mannotetraose that that is alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose joined in sequence by (1->3)-glycosidic bonds and in which the hydroxy group at position 3 of the D-mannopyranose group bat the reducing end has been glycosylated at position 3 by an alpha-D-mannopyranosyl group. It is also related to or classified as beta-D-Manp-(1->4)-beta-D-Manp-(1->4)-beta-D-Manp-(1->4)-D-Manp .
The molecule <smiles>C([C@@H]([C@H](C(=O)CO)O)O)O</smiles> is a xylulose. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an enantiomer of a D-xylulose.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCC1=C(C(=C(C(=N1)N)C#N)C2=CC=CO2)CC</smiles> is 2-amino-5-ethyl-4-(2-furanyl)-6-propyl-3-pyridinecarbonitrile. It is also related to or classified as nitrile . It is also related to or classified as pyridines.
The molecule <smiles>[H][C@]12[C@@H](O)C[C@H](N)C(=O)N1CC1=C(C=CC(O)=C1O)[C@H]2O</smiles> is A pyridoisoquinoline that is (11aR)-1,3,4,6,11,11a-hexahydro-2H-pyrido[1,2-b]isoquinoline substituted by hydoxy groups at positions 1S,7,8 and 11R, by an amino group at position 3S and an oxo group at position 4. It is produced by a biosynthetic gene cluster called fsq in the human pathogen Aspergillus fumigatus. It has the role of Aspergillus metabolite.   It is also related to or classified as phenols . It is also related to or classified as isoquinoline alkaloid, tetrol, primary amino compound, pyridoisoquinoline.
The molecule <smiles>CC1=CCC(C1(C)C)C2=CCCC(C2)C(C)(C)O</smiles> is a tertiary alcohol and a cyclohexenylalkanol. It has a role as a fragrance. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene.
The molecule <smiles>CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N</smiles> is the 6-O-phospho derivative of dihydrostreptomycin. Its functional parent is dihydrostreptomycin. It is also related to or classified as streptomycin phosphate.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC</smiles> is A cyclic nonapeptide hormone with amino acid sequence CYIQNCPLG that also acts as a neurotransmitter in the brain; the principal uterine-contracting and milk-ejecting hormone of the posterior pituitary. Together with the neuropeptide vasopressin, it is believed to influence social cognition and behaviour. It has the role of vasodilator agent. It has the role of oxytocic. It is also related to or classified as heterodetic cyclic peptide, peptide hormone.
The molecule <smiles>CCC1C(O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)[O-]</smiles> is a docosanoid anion that is the conjugate base of (7Z,10Z,13Z,16Z)-19,20-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3 It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,13Z,16Z)-19,20-epoxydocosatetraenoic acid.
The molecule <smiles>CC(C)=CCc1cccc2c(C[C@H]([NH3+])C([O-])=O)c[nH]c12</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy group to the primary amino group of 7-(3-methylbut-2-enyl)-L-tryptophan. Major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC(C)(C)C1=CC2=C(C=C1)C(=C(C=C2)C(C)(C)C)S(=O)(=O)O</smiles> is a naphthalenesulfonic acid that is naphthalene-1-sulfonic acid which is substituted by tert-butyl groups at positions 2 and 6. It has a role as an antitussive. It is a conjugate acid of a dibunate.
The molecule <smiles>O=C1N[C@](C(=O)O)([C@@H](O)[C@@H]2C=CCCC2)[C@]([C@H]1C(O)CCCCC)(O)C</smiles> is Cinnabaramide D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(4-chlorophenyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1[C@]2(C[C@@]3([C@]1([C@H](C4=C5[C@H](C(=O)O[C@H]([C@@]5(CC[C@@H]4[C@@]3([C@H]2CC(=O)OC)C)C)C6=COC=C6)O)OC(=O)C(C)C)OC(=O)C)OC(=O)C)C</smiles> is a limonoid that is the 1,2-diacetyl derivative of trichagmalin C. It has been isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, an acetate ester and a methyl ester. It derives from an isobutyric acid, a tiglic acid and a trichagmalin C.
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CC3=CC=C(C=C3)O)N</smiles> is an L-tyrosine derivative that is the amide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-tyrosine derivative.
The molecule <smiles>[H][C@]1(NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC</smiles> is A heterodetic cyclic peptide that is the synthetic analog of the peptide hormone oxytocin where the free amino group in the half-cystine residue is replaced by hydrogen. The mechanism of action and pharmacological properties of demoxytocin and oxytocin are similar. The drug affects the permeability of the cell membrane, increasing the content of calcium ions in smooth muscle cells, thereby increasing its contraction. It stimulates the contraction of smooth muscles of the uterus, as well as stimulating the contraction of myoepithelial cells of the mammary gland, and enhances the secretion of milk. It has the role of oxytocic. Its functional parent is oxytocin. It is also related to or classified as heterodetic cyclic peptide.
The molecule <smiles>CN1CCCC1=CC=C2C(=O)N(C(=S)N2C)C</smiles> is 1,3-dimethyl-5-[2-(1-methyl-2-pyrrolidinylidene)ethylidene]-2-sulfanylidene-4-imidazolidinone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)O)O[C@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)OCCSSCCO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)C(=O)O)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)N)O)NC(=O)C)O)O)O)C(=O)O)O)O)O)NC(=O)C)O)N</smiles> is an oligosaccharide derivative consisting of two 2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyl-(1->4)-alpha-D-galacturonosyl-(1->3)-alpha-D-galacturonosyloxy trisaccharide units linked via a dithiodiethyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an organic disulfide and an oligosaccharide derivative.
The molecule <smiles>C[C@H]1CCO[C@H](C1)C=C(C)C</smiles> is a rose oxide that has R configuration at position 2 and S configuration at position 4. Also known as (+)-cis-rose oxide. It is an enantiomer of a (2S,4R)-rose oxide.
The molecule <smiles>[H][C@]12[C@@H](O)C[C@H](N)C(=O)N1CC1=C(C=CC(OS(O)(=O)=O)=C1O)[C@H]2O</smiles> is A pyridoisoquinoline that is (11aR)-1,3,4,6,11,11a-hexahydro-2H-pyrido[1,2-b]isoquinoline substituted by hydoxy groups at positions 1S,7 and 11R, by an amino group at position 3S, oxo group at position 4 and a sulfooxy group at position 8. It is produced by a biosynthetic gene cluster called fsq in the human pathogen Aspergillus fumigatus. It has the role of Aspergillus metabolite.   It is also related to or classified as phenols . It is also related to or classified as isoquinoline alkaloid, triol, aryl sulfate, primary amino compound, pyridoisoquinoline.
The molecule <smiles>S(=O)(=O)(C1=CC=C2C(=C1)C(C(N2)=O)=O)N3CCC(CC3)C</smiles> is Piperidine, 1-[(2,3-dihydro-2,3-dioxo-1H-indol-5-yl)sulfonyl]-4-methyl-. It has the role of anticoronaviral agent. It is also related to or classified as indoles.
The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)C(C)C)CC(=O)N)CO)CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CC(C)C)CC(=O)N)CCC(=O)N)CO)CCC(=O)O)[C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N)C(=O)N1)CCCCN)CC(=O)N)CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CCCCN)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC7=CNC=N7)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N9CCC[C@H]9C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)CCC(=O)N)CC(=O)N)CCCCN)CCC(=O)O)CC(=O)O)CO)CC(C)C</smiles> is a heterodetic cyclic peptide composed of 65 amino acids joined in sequence and cyclised by three disulfide bridges between cysteine residues 6-14, 16-28 and 22-39. It is a highly specific inhibitor of thrombin and used as an anticoagulant in patients with heparin-induced thrombocytopenia. It has a role as an EC 3.4.21.5 (thrombin) inhibitor and an anticoagulant. It is a polypeptide, a heterodetic cyclic peptide and an organic disulfide.
The molecule <smiles>C(C(=O)C=O)OP(=O)([O-])[O-]</smiles> is dianion of hydroxypyruvaldehyde phosphate arising from deprotonation of both of the phosphate OH groups. It is a conjugate base of a hydroxypyruvaldehyde phosphate.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)CO</smiles> is A cholestanoid that is cholest-4-en-3-one which has been substituted by hydroxy groups at the 7alpha, 12alpha, and 26 positions. It is an intermediate in bile acid metabolism. It has the role of bile acid metabolite.  It is also related to or classified as 7alpha-hydroxy steroid .   It is also related to or classified as 3-oxo steroid . It is also related to or classified as C27-steroid, 12alpha-hydroxy steroid, 26-hydroxy steroid, cholestanoid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(3-chlorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(C)[C@H]1[C@H](CC[C@H](C1)C[C@@H](C)[C@]2(OC(=O)[C@]3(N(C(=O)C(=O)[C@]4(O)O[C@](C[C@H](OC)C(C)=CC=CC=C[C@H](C[C@H](C([C@@H]([C@@H](C(=C[C@H](C(C2)=O)C)C)O)OC)=O)C)C)(CC[C@H]4C)[H])CCCC3)[H])[H])N5C=NN=N5</smiles> is zotarolimus. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>C([C@@H](C(=O)O)N)C(=O)NO</smiles> is a non-proteinogenic L-alpha-amino acid that is L-asparagine hydroxylated at N-4. It is a hydroxamic acid, a L-asparagine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a beta-L-aspartylhydroxamic acid zwitterion.
The molecule <smiles>CC(=O)N(CCC[C@@H](C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](S1)N2C=CC(=N)N(C2=O)C)O)O)O)C(=O)O)N)O.[Fe]</smiles> is an iron(III) hydroxamate in which desferrialbomycin epsilon(3-) is complexed to iron(III). It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite.